FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Clikeman, TT Bukovsky, EV Wang, XB Chen, YS Rumbles, G Strauss, SH Boltalina, OV AF Clikeman, Tyler T. Bukovsky, Eric V. Wang, Xue-Bin Chen, Yu-Sheng Rumbles, Garry Strauss, Steven H. Boltalina, Olga V. TI Core Perylene Diimide Designs via Direct Bay- and ortho-(Poly)trifluoromethylation: Synthesis, Isolation, X-ray Structures, Optical and Electronic Properties SO EUROPEAN JOURNAL OF ORGANIC CHEMISTRY LA English DT Article DE Aromatic substitution; Electrochemistry; Liquid chromatography; Fluorescence; Dyes; pigments; Fluorine ID ORGANIC SEMICONDUCTORS; 1,6-AND 1,7-REGIOISOMERS; INVERSE-PHOTOEMISSION; CHARGE-TRANSPORT; LUMO LEVELS; THIN-FILM; NAPHTHALENE; BISIMIDES; SUBSTITUENTS; TRANSISTORS AB We developed an efficient solvent- and catalyst-free direct polytrifluoromethylation of solid perylene-3,4,9,10-tetracarboxylic dianhydride that produced a new family of (poly)perfluoroalkyl bay- and ortho-substituted PDIs with two different imide substituents. Direct hydrogen substitution with CN group led to the synthesis of a cyanated perfluoroalkyl PDI derivative for the first time. Absorption, steady-state and time-resolved emission, X-ray diffraction, electrochemical, and gas-phase electron affinity data allowed for systematic studies of substitution effects at bay, ortho, and imide positions in the new PDIs. Solid-state packing showed remarkable variations in the intermolecular interactions that are important for charge transport and photophysical properties. Analysis of the electrochemical data for 143 electron poor PDIs, including newly reported compounds, revealed some general trends and peculiar effects from substituting electron-withdrawing groups at all three positions. C1 [Clikeman, Tyler T.; Bukovsky, Eric V.; Strauss, Steven H.; Boltalina, Olga V.] Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. [Wang, Xue-Bin] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA. [Chen, Yu-Sheng] Univ Chicago, ChemMatCARS, Adv Photon Source, Argonne, IL 60439 USA. [Rumbles, Garry] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Strauss, SH (reprint author), Colorado State Univ, Dept Chem, Ft Collins, CO 80523 USA. EM steven.strauss@colostate.edu; olga.boltalina@colostate.edu OI Rumbles, Garry/0000-0003-0776-1462 FU National Science Foundation (NSF), U.S. [NSF/CHE-1346572, CHE-1362302, CHE-1012468]; Office of Basic Energy Sciences, U.S.; Colorado State University Research Foundation; National Science Foundation [NSF/CHE-1346572]; U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences; US Department of Energy's Office of Biological and Environmental Research FX The authors thank the National Science Foundation (NSF), U.S. [grant numbers NSF/CHE-1346572, CHE-1362302, and CHE-1012468 (S.H. S., O.V. B., and G. R.)], the Office of Basic Energy Sciences, U.S., and the Colorado State University Research Foundation for partial financial support. ChemMatCARS Sector 15 is principally supported by the National Science Foundation under grant number NSF/CHE-1346572. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences under Contract DE-AC02-06CH11357. The low temperature PES work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences (X.-B. W.) and was performed at EMSL, a national scientific user facility sponsored by the US Department of Energy's Office of Biological and Environmental Research and located at PNNL. NR 64 TC 2 Z9 2 U1 6 U2 42 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1434-193X EI 1099-0690 J9 EUR J ORG CHEM JI Eur. J. Org. Chem. PD OCT PY 2015 IS 30 BP 6641 EP 6654 DI 10.1002/ejoc.201501024 PG 14 WC Chemistry, Organic SC Chemistry GA CU2FR UT WOS:000363339600009 ER PT J AU Liu, YM Fredrickson, JK Zachara, JM Shi, L AF Liu, Yimo Fredrickson, James K. Zachara, John M. Shi, Liang TI Direct involvement of ombB, omaB, and omcB genes in extracellular reduction of Fe(III) by Geobacter sulfurreducens PCA SO FRONTIERS IN MICROBIOLOGY LA English DT Article DE Fe(III) reduction; Geobacter; porin-cytochrome; trans-outer membrane protein complex; extracellular electron transfer ID C-TYPE CYTOCHROMES; OUTER-MEMBRANE CYTOCHROMES; SHEWANELLA-ONEIDENSIS MR-1; ELECTRON-TRANSPORT; PROTEIN COMPLEX; BIOFILMS; IRON; MTRC; RESPIRATION AB The tandem gene clusters orfR-ombB-omaB-omcB and orfS-ombC-omaC-omcC of the metal-reducing bacterium Geobacter sulfurreducens PGA are responsible for trans-outer membrane electron transfer during extracellular reduction of Fe(III)-citrate and ferrihydrite [a poorly crystalline Fe(III) oxide]. Each gene cluster encodes a putative transcriptional factor (OrfR/OrfS), a porin-like outer-membrane protein (OmbB/OmbC), a periplasmic c-type cytochrome (c-Cyt, OmaB/OmaC) and an outer-membrane c-Cyt (OmcB/OmcC). The individual roles of OmbB, OmaB and OmcB in extracellular reduction of Fe(III), however, have remained either uninvestigated or controversial. Here, we showed that replacements of ombB, omaB, omcB, and ombB-omaB with an antibiotic gene in the presence of ombC-omaC-omcC had no impact on reduction of Fe(III)-citrate by G. sulfurreducens PGA. Disruption of ombB, omaB, omcB, and ombB-omaB in the absence of ombC-omaC-omcC, however, severely impaired the bacterial ability to reduce Fe(III)-citrate as well as ferrihydrite. These results unequivocally demonstrate an overlapping role of ombB-omaB-omcB and ombC-omaC-omcC in extracellular Fe(III) reduction by G. sulfurreducens PGA. Involvement of both ombB-omaB-omcB and ombC-omaC-omcC in extracellular Fe(III) reduction reflects the importance of these trans-outer membrane protein complexes in the physiology of this bacterium. Moreover, the kinetics of Fe(III)-citrate and ferrihydrite reduction by these mutants in the absence of ombC-omaC-omcC were nearly identical, which suggests that absence of any protein subunit eliminates function of OmaB/OmbB/OmcB protein complex. Finally, orfS was found to have a negative impact on the extracellular reduction of Fe(III)-citrate and ferrihydrite in G. sulfurreducens PGA probably by serving as a transcriptional repressor. C1 [Liu, Yimo; Fredrickson, James K.; Zachara, John M.; Shi, Liang] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Shi, L (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM liang.shi@pnnl.gov FU Subsurface Biogeochemical Research program (SBR)/Office of Biological and Environmental Research (BER); U.S. Department of Energy (DOE); Pacific Northwest National Laboratory (PNNL) Scientific Focus Area; Genome Science Program (GSP)/BER [DE-SC0007229]; DOE-BER; DOE [DE-ACO5-76RLO 1830] FX This work was supported by the Subsurface Biogeochemical Research program (SBR)/Office of Biological and Environmental Research (BER), U.S. Department of Energy (DOE), and is a contribution of the Pacific Northwest National Laboratory (PNNL) Scientific Focus Area. YL was supported by the Genome Science Program (GSP)/BER (DE-SC0007229). A portion of the research was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE-BER and located at PNNL. PNNL is operated for the DOE by Battelle under contract DE-ACO5-76RLO 1830. NR 35 TC 3 Z9 3 U1 8 U2 28 PU FRONTIERS MEDIA SA PI LAUSANNE PA PO BOX 110, EPFL INNOVATION PARK, BUILDING I, LAUSANNE, 1015, SWITZERLAND SN 1664-302X J9 FRONT MICROBIOL JI Front. Microbiol. PD OCT 1 PY 2015 VL 6 AR 1075 DI 10.3389/fmicb.2015.01075 PG 8 WC Microbiology SC Microbiology GA CU2UI UT WOS:000363378700003 PM 26483786 ER PT J AU Khodak, A Martovetsky, N Smirnov, A Titus, P AF Khodak, Andrei Martovetsky, Nicolai Smirnov, Aleksandre Titus, Peter TI Numerical analysis of modified Central Solenoid insert design SO FUSION ENGINEERING AND DESIGN LA English DT Article; Proceedings Paper CT 28th Symposium on Fusion Technology (SOFT) CY SEP 29-OCT 03, 2014 CL San Sebastian, SPAIN SP Spanish Res Ctr Energy Environm & Technol DE Superconducting magnets; Numerical analysis; Computational modeling; Finite element methods AB The United States ITER Project Office (USIPO) is responsible for fabrication of the Central Solenoid (CS) for ITER project. The ITER machine is currently under construction by seven parties in Cadarache, France. The CS Insert (CSI) project should provide a verification of the conductor performance in relevant conditions of temperature, field, currents and mechanical strain. The US IPO designed the CSI that will be tested at the Central Solenoid Model Coil (CSMC) Test Facility at JAEA, Naka. To validate the modified design three-dimensional numerical simulations were performed using coupled solver for simultaneous structural, thermal and electromagnetic analysis. Thermal and electromagnetic simulations supported structural calculations providing necessary loads and strains. According to current analysis design of the modified coil satisfies ITER magnet structural design criteria for the following conditions: (1) room temperature, no current, (2) temperature 4K, no current, (3) temperature 4K, current 60 kA direct charge, and (4) temperature 4K, current 60 kA reverse charge. Fatigue life assessment analysis is performed for the alternating conditions of: temperature 4K, no current, and temperature 4K, current 45 kA direct charge. Results of fatigue analysis show that parts of the coil assembly can be qualified for up to 1 million cycles. Distributions of the Current Sharing Temperature (TCS) in the superconductor were obtained from numerical results using parameterization of the critical surface in the form similar to that proposed for ITER. Special ADPL scripts were developed for ANSYS allowing one-dimensional representation of TCS along the cable, as well as three-dimensional fields of TCS in superconductor material. Published by Elsevier B.V. C1 [Khodak, Andrei; Titus, Peter] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Martovetsky, Nicolai; Smirnov, Aleksandre] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Khodak, A (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM akhodak@pppl.gov NR 6 TC 0 Z9 0 U1 2 U2 8 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0920-3796 EI 1873-7196 J9 FUSION ENG DES JI Fusion Eng. Des. PD OCT PY 2015 VL 98-99 BP 1086 EP 1089 DI 10.1016/j.fusengdes.2015.06.033 PN B PG 4 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CU2HP UT WOS:000363344900011 ER PT J AU Boscary, J Lore, J Lumsdaine, A Maier, M McGinnis, D Peacock, A Tretter, J AF Boscary, J. Lore, J. Lumsdaine, A. Maier, M. McGinnis, D. Peacock, A. Tretter, J. TI Development activities of the high heat flux scraper element SO FUSION ENGINEERING AND DESIGN LA English DT Article; Proceedings Paper CT 28th Symposium on Fusion Technology (SOFT) CY SEP 29-OCT 03, 2014 CL San Sebastian, SPAIN SP Spanish Res Ctr Energy Environm & Technol DE Stellarator; Wendelstein 7-X; Plasma facing component; Divertor; Monoblock ID RESEARCH-AND-DEVELOPMENT; WENDELSTEIN 7-X; TARGET ELEMENTS; ITER DIVERTOR; DESIGN; W7-X; CONSTRUCTION; STELLARATOR; COMPONENTS AB The function of the high heat flux scraper element is to reduce the heat loads on the element ends of the actively cooled divertor of Wendelstein 7-X. The scraper element is actively water cooled to remove up to 550 kW steady state power load, with localized heat fluxes as high as 20 MW/m(2). Its surface area, 0.17 m(2), is contoured to optimally intercept both upstream and downstream particle fluxes. The plasma facing surface is made of 24 individual scraper fingers based on the monoblock technology. Each scraper finger is 247 mm long and 28 mm wide and has 13 monoblocks made of CFC NB31 bonded by hot isostatic pressing onto a CuCrZr cooling tube equipped with a copper twisted tape. Development activities, described here, include the design and fabrication of prototypes to validate the different technologies selected for the scraper element design to prepare a possible production. (C) 2015 Elsevier B.V. All rights reserved. C1 [Boscary, J.; Maier, M.; Peacock, A.; Tretter, J.] Max Planck Inst Plasma Phys, D-85748 Garching, Germany. [Lore, J.; Lumsdaine, A.; McGinnis, D.] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Boscary, J (reprint author), Max Planck Inst Plasma Phys, Boltzmannstr 2, D-85748 Garching, Germany. EM jean.boscary@ipp.mpg.de OI Lore, Jeremy/0000-0002-9192-465X NR 15 TC 3 Z9 3 U1 0 U2 1 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0920-3796 EI 1873-7196 J9 FUSION ENG DES JI Fusion Eng. Des. PD OCT PY 2015 VL 98-99 BP 1231 EP 1234 DI 10.1016/j.fusengdes.2014.12.019 PN B PG 4 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CU2HP UT WOS:000363344900041 ER PT J AU Lumsdaine, A Boscary, J Fellinger, J Harris, J Holbe, H Konig, R Lore, J McGinnis, D Neilson, H Titus, P Tretter, J AF Lumsdaine, Arnold Boscary, Jean Fellinger, Joris Harris, Jeff Hoelbe, Hauke Koenig, Ralf Lore, Jeremy McGinnis, Dean Neilson, Hutch Titus, Peter Tretter, Joerg TI Design of the Wendelstein 7-X inertially cooled Test Divertor Unit Scraper Element SO FUSION ENGINEERING AND DESIGN LA English DT Article; Proceedings Paper CT 28th Symposium on Fusion Technology (SOFT) CY SEP 29-OCT 03, 2014 CL San Sebastian, SPAIN SP Spanish Res Ctr Energy Environm & Technol DE Wendelstein 7-X; Stellarator; Plasma facing component; Divertor; High heat flux AB The Wendelstein 7-X stellarator is scheduled to begin operation in 2015, and to achieve full power steadystate operation in 2019. Computational simulations have indicated that for certain plasma configurations in the steady-state operation, the ends of the divertor targets may receive heat fluxes beyond their qualified technological limit. To address this issue, a high heat-flux "scraper element" (HHF-SE) has been designed that can protect the sensitive divertor target region. The surface profile of the HHF-SE has been carefully designed to meet challenging engineering requirements and severe spatial limitations through an iterative process involving physics simulations, engineering analysis, and computer aided design rendering. The desire to examine how the scraper element interacts with the plasma, both in terms of how it protects the divertor, and how it affects the neutral pumping efficiency, has led to the consideration of installing an inertially cooled version during the short pulse operation phase. This Test Divertor Unit Scraper Element (TDU-SE) would replicate the surface profile of the HHF-SE. The design and instrumentation of this component must be completed carefully in order to satisfy the requirements of the machine operation, as well as to support the possible installation of the HHF-SE for steady-state operation. (C) 2015 Elsevier B.V. All rights reserved. C1 [Lumsdaine, Arnold; Harris, Jeff; Lore, Jeremy; McGinnis, Dean] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Boscary, Jean] Max Planck Inst Plasma Phys, D-85748 Garching, Germany. [Fellinger, Joris; Hoelbe, Hauke; Koenig, Ralf] Max Planck Inst Plasma Phys, Greifswald, Germany. [Neilson, Hutch; Titus, Peter; Tretter, Joerg] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Lumsdaine, A (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM lumsdainea@ornl.gov OI Lore, Jeremy/0000-0002-9192-465X NR 10 TC 3 Z9 3 U1 0 U2 2 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0920-3796 EI 1873-7196 J9 FUSION ENG DES JI Fusion Eng. Des. PD OCT PY 2015 VL 98-99 BP 1357 EP 1361 DI 10.1016/j.fusengdes.2015.02.012 PN B PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CU2HP UT WOS:000363344900068 ER PT J AU Giacomin, T Delhom, D Drevon, JM Guirao, J Iglesias, S Jourdan, T Loesser, D Maquet, P Ordieres, J Pak, S Proust, M Smith, M Udintsev, VS Vacas, C Walsh, MJ Zhai, Y AF Giacomin, T. Delhom, D. Drevon, J. -M. Guirao, J. Iglesias, S. Jourdan, T. Loesser, D. Maquet, P. Ordieres, J. Pak, S. Proust, M. Smith, M. Udintsev, V. S. Vacas, C. Walsh, M. J. Zhai, Y. TI Engineering requirements due to the ESP/ESPN regulation apply at the port plug for ITER diagnostic system SO FUSION ENGINEERING AND DESIGN LA English DT Article; Proceedings Paper CT 28th Symposium on Fusion Technology (SOFT) CY SEP 29-OCT 03, 2014 CL San Sebastian, SPAIN SP Spanish Res Ctr Energy Environm & Technol DE ITER; Port plug; Diagnostic first wall; ESP; ESPN AB Due to this position close to the plasma, the port plug structure and the diagnostic first wall (DFW) contain water to allow cooling during operation and for heating during bake-out. To remove the heat coming from the plasma due to radiation and neutrons, the pressure inside these structures should be up to 44 bars. On the other hand, the dominant load expected to drive the design of these structures is of electromagnetic origin during the plasma disruption. Description of the loads acting on DFWs and generic port plug structures and the significance of the load due to the water pressure, with implications on the design and inspection, are discussed in this paper. (C) 2015 Elsevier B.V. All rights reserved. C1 [Giacomin, T.; Jourdan, T.; Maquet, P.; Pak, S.; Udintsev, V. S.; Walsh, M. J.] ITER Org, F-13115 St Paul Les Durance, France. [Delhom, D.; Drevon, J. -M.] Bertin Technol, Aix En Provence, France. [Proust, M.] CEA Cadarache, St Paul Les Durance, France. [Guirao, J.; Iglesias, S.; Ordieres, J.; Vacas, C.] NATEC Ingn, Madrid, Spain. [Loesser, D.; Smith, M.; Zhai, Y.] Princeton Plasma Phys Lab, Princeton, NJ USA. RP Giacomin, T (reprint author), ITER Org, Route Vinon Sur Verdon, F-13115 St Paul Les Durance, France. EM Thibaud.Giacomin@iter.org NR 0 TC 0 Z9 0 U1 3 U2 3 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0920-3796 EI 1873-7196 J9 FUSION ENG DES JI Fusion Eng. Des. PD OCT PY 2015 VL 98-99 BP 1488 EP 1491 DI 10.1016/j.fusengdes.2015.05.073 PN B PG 4 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CU2HP UT WOS:000363344900097 ER PT J AU Cadwallader, LC Willms, RS AF Cadwallader, Lee C. Willms, R. Scott TI TSTA piping and flame arrestor operating experience data SO FUSION ENGINEERING AND DESIGN LA English DT Article; Proceedings Paper CT 28th Symposium on Fusion Technology (SOFT) CY SEP 29-OCT 03, 2014 CL San Sebastian, SPAIN SP Spanish Res Ctr Energy Environm & Technol DE Tritium piping; Flame arrestor; Failure rate ID RELIABILITY AB The Tritium Systems Test Assembly (TSTA) was a facility dedicated to tritium handling technology and experiment research at the Los Alamos National Laboratory. The facility was operated with tritium for its research and development program from 1984 to 2001, running a prototype fusion fuel processing loop with similar to 100 g of tritium as well as small experiments. There have been several operating experience reports written on this facility's operation and maintenance experience. This paper describes reliability analysis of two additional components from TSTA, small diameter copper gas piping that handled tritium in a nitrogen carrier gas, and the flame arrestor used in this piping system. The component failure rates for these components are discussed in this paper. Comparison data from other applications are also presented. (C) 2014 Elsevier B.V. All rights reserved. C1 [Cadwallader, Lee C.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Willms, R. Scott] ITER Int Org, Cadarache, France. RP Cadwallader, LC (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM Lee.Cadwallader@inl.gov NR 18 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0920-3796 EI 1873-7196 J9 FUSION ENG DES JI Fusion Eng. Des. PD OCT PY 2015 VL 98-99 BP 2112 EP 2115 DI 10.1016/j.fusengdes.2014.11.013 PN B PG 4 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CU2HP UT WOS:000363344900237 ER PT J AU Merrill, BJ AF Merrill, Brad J. TI Modeling an unmitigated thermal quench event in a large field magnet in a DEMO reactor SO FUSION ENGINEERING AND DESIGN LA English DT Article; Proceedings Paper CT 28th Symposium on Fusion Technology (SOFT) CY SEP 29-OCT 03, 2014 CL San Sebastian, SPAIN SP Spanish Res Ctr Energy Environm & Technol DE Fusion safety; Unmitigated quench; Magnet accident AB The superconducting magnet systems of future fusion reactors, such as a demonstration power plant (DEMO), will produce magnetic field energies in the 10 s of GJ range. The release of this energy during a fault condition could produce arcs that can damage the magnets of these systems. The public safety consequences of such events must be explored for a DEMO reactor because the magnets are located near the DEMO's primary radioactive confinement barrier, the reactor's vacuum vessel (VV). Great care will be taken in the design of DEMO's magnet systems to detect and provide a rapid field energy dump to avoid any accidents conditions. During an event when a fault condition proceeds undetected, the potential of producing melting of the magnet exists. If molten material from the magnet impinges on the walls of the W, these walls could fail, resulting in a pathway for release of radioactive material from the VV. A model is under development at Idaho National Laboratory (INL) called MAGARC to investigate the consequences of this accident in a large toroidal field (TF) coil. Recent improvements to this model are described in this paper, along with predictions for a DEMO relevant event in a toroidal field magnet. (C) 2015 Elsevier B.V. All rights reserved. C1 Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Merrill, BJ (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA. EM Brad.Merrill@inl.gov NR 6 TC 0 Z9 0 U1 1 U2 1 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0920-3796 EI 1873-7196 J9 FUSION ENG DES JI Fusion Eng. Des. PD OCT PY 2015 VL 98-99 BP 2196 EP 2200 DI 10.1016/j.fusengdes.2015.03.007 PN B PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CU2HP UT WOS:000363344900255 ER PT J AU Akerstedt, H Muschter, S Drake, G Anderson, K Bohm, C Oreglia, M Tang, FK AF Akerstedt, Henrik Muschter, Steffen Drake, Gary Anderson, Kelby Bohm, Christian Oreglia, Mark Tang, Fukun TI Reliable and Redundant FPGA Based Read-Out Design in the ATLAS TileCal Demonstrator SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article DE ATLAS; data acquisition; digital signal processing; dose rate effects; electronics; error correction; fault tolerance; FPGAs; front-end electronics; kintex; proton radiation effects; radiation damage; radiation effects; radiation hardness; redundancy; single event effects; single event mitigation; tileCal AB The current ATLAS Tile Calorimeter read-out system is scheduled for replacement around 2023 due to old age and higher performance needs. The new proposed system is designed to be radiation tolerant, modular, redundant and reconfigurable. To achieve full detector read-out, Kintex-7 FPGAs from Xilinx will be used, in addition to multiple 10 Gb/s optical read-out links. During 2015/2016, a hybrid demonstrator system including the new read-out system will be installed in one slice of the ATLAS Tile Calorimeter to evaluate the new design. This paper describes different firmware strategies along with their integration in the demonstrator in the context of high reliability protection against hardware malfunction and radiation induced errors. C1 [Akerstedt, Henrik; Muschter, Steffen; Bohm, Christian] Stockholm Univ, S-10691 Stockholm, Sweden. [Drake, Gary] Argonne Natl Lab, Chicago, IL 60439 USA. [Anderson, Kelby; Oreglia, Mark; Tang, Fukun] Univ Chicago, Chicago, IL 60628 USA. RP Akerstedt, H (reprint author), Stockholm Univ, S-10691 Stockholm, Sweden. EM henrik.akerstedt@fysik.su.se NR 12 TC 0 Z9 0 U1 1 U2 6 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 OCT PY 2015 VL 62 IS 5 BP 2129 EP 2133 DI 10.1109/TNS.2015.2463097 PN 2 PG 5 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA CU0XU UT WOS:000363243200003 ER PT J AU Giacomini, G Bosisio, L Betta, GFD Mendicino, R Ratti, L AF Giacomini, Gabriele Bosisio, Luciano Betta, Gian-Franco Dalla Mendicino, Roberto Ratti, Lodovico TI Integrated Source Follower for the Read-Out of Silicon Sensor Arrays SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article DE Detector array; integrated electronics; JFET; microstrip silicon detectors; noise; silicon radiation detectors ID FABRICATION PROCESS; DRIFT DETECTORS; ELECTRONICS; PERFORMANCE; JFETS AB The Source Follower (SF) as the first amplification stage of the front-end electronics has proven to be an effective tool for low-noise read-out of silicon radiation sensors. Since the noise properties of a well-designed amplification circuit are mainly determined by its very first stage, constraints on the subsequent electronics are relaxed. Moreover, since the SF is characterized by a low output resistance, once it is completely integrated into the detector substrate, the connections to the out-of-chip part of the circuit are also relaxed. The effectiveness of this solution and the overall performance of the system depend on the sensor properties. In this paper, by presenting analytical calculations and measurements, we identify the sensor types that could profit from the advantages provided by the integrated SF, and the devices where the SF shows some pitfalls. Although the results presented in this paper have been obtained with an integrated JFET technology, the conclusions are valid for whatever technology the SF is made. C1 [Giacomini, Gabriele] FBK, Upton, NY 11973 USA. [Bosisio, Luciano] Univ Trieste, Dept Phys, I-34127 Trieste, Italy. [Bosisio, Luciano] INFN Trieste, Trieste, Italy. [Betta, Gian-Franco Dalla; Mendicino, Roberto] Univ Trento, Dept Ind Engn, I-38123 Trento, Italy. [Betta, Gian-Franco Dalla; Mendicino, Roberto] INFN TIFPA, Trento, Italy. [Ratti, Lodovico] Univ Pavia, Dept Elect Comp & Biomed Engn, I-27100 Pavia, Italy. [Ratti, Lodovico] Ist Nazl Fis Nucl, I-27100 Pavia, Italy. RP Giacomini, G (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM giacomini@bnl.gov; bosisio@ts.infn.it; gianfranco.dallabetta@unitn.it; lodovico.ratti@unipv.it RI Dalla Betta, Gian-Franco/I-1783-2012; OI Dalla Betta, Gian-Franco/0000-0001-5516-9282; RATTI, LODOVICO/0000-0003-1906-1076 FU Italian Ministry for Education, University and Research (MIUR) [COFIN-03]; National Institute for Nuclear Physics of Italy (INFN) FX This work has been partially supported by the Italian Ministry for Education, University and Research (MIUR), under the project COFIN-03, and by the National Institute for Nuclear Physics of Italy (INFN). 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 OCT PY 2015 VL 62 IS 5 BP 2187 EP 2193 DI 10.1109/TNS.2015.2475402 PN 2 PG 7 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA CU0XU UT WOS:000363243200009 ER PT J AU Barwick, SW Berg, EC Besson, DZ Duffin, T Hanson, JC Klein, SR Kleinfelder, SA Ratzlaff, K Reed, C Roumi, M Stezelberger, T Tatar, J Walker, J Young, R Zou, L AF Barwick, S. W. Berg, E. C. Besson, D. Z. Duffin, T. Hanson, J. C. Klein, S. R. Kleinfelder, S. A. Ratzlaff, K. Reed, C. Roumi, M. Stezelberger, T. Tatar, J. Walker, J. Young, R. Zou, L. TI Design and Performance of the ARIANNA HRA-3 Neutrino Detector Systems SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article DE Analog integrated circuits; Antarctica; antenna arrays; astrophysics; embedded software; ice shelf; mesh networks; programmable logic arrays; switched capacitor circuits ID ROSS ICE SHELF; COSMIC NEUTRINOS; RADIO ARRAY; ACQUISITION; SPECTRUM AB We report on the development, installation, and operation of the first three of seven stations deployed at the ARIANNA site's pilot Hexagonal Radio Array (HRA) in Antarctica. The primary goal of the ARIANNA project is to observe ultrahigh energy (> 100 PeV) cosmogenic neutrino signatures using a large array of autonomous stations, each 1 km apart on the surface of the Ross Ice Shelf. Sensing radio emissions of 100 MHz to 1 GHz, each station in the array contains RF antennas, amplifiers, 1.92 G-sample/s, 850 MHz bandwidth signal acquisition circuitry, pattern-matching trigger capabilities, an embedded CPU, 32 GB of solid-state data storage, and long-distance wireless and satellite communications. Power is provided by the sun and buffered in LiFePO4 storage batteries, and each station consumes an average of 7 W of power. Operation on solar power has resulted in >= 58% per calendar-year live-time. The station's pattern-trigger capabilities reduce the trigger rates to a few milli-Hertz with 4-sigma voltage thresholds while retaining good stability and high efficiency for neutrino signals. The timing resolution of the station has been found to be 0.049 ns, RMS, and the angular precision of event reconstructions of signals bounced off of the sea-ice interface of the Ross Ice Shelf ranged from 0.14 to 0.17 degrees. C1 [Barwick, S. W.; Berg, E. C.; Duffin, T.; Reed, C.; Walker, J.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [Kleinfelder, S. A.; Roumi, M.; Zou, L.] Univ Calif Irvine, Dept Elect Engn & Comp Sci, Irvine, CA 92697 USA. [Besson, D. Z.; Hanson, J. C.] Univ Kansas, Dept Phys & Astron, Lawrence, KS 66045 USA. [Besson, D. Z.; Hanson, J. C.] Moscow Engn Phys Inst, Moscow 115409, Russia. [Klein, S. R.; Stezelberger, T.; Tatar, J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Ratzlaff, K.; Young, R.] Univ Kansas, Instrumentat Design Lab, Lawrence, KS 66045 USA. RP Kleinfelder, SA (reprint author), Univ Calif Irvine, Dept Elect Engn & Comp Sci, Irvine, CA 92697 USA. EM stuartk@uci.edu FU Office of Polar Program of U.S. National Science Foundation; Physics Division of U.S. National Science Foundation [ANT-08339133, NSF-0970175, NSF-1126672] FX This work was supported by funding from the Office of Polar Programs and the Physics Division of the U.S. National Science Foundation, including via grant awards ANT-08339133, NSF-0970175, and NSF-1126672. NR 31 TC 1 Z9 1 U1 0 U2 2 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 OCT PY 2015 VL 62 IS 5 BP 2202 EP 2215 DI 10.1109/TNS.2015.2468182 PN 2 PG 14 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA CU0XU UT WOS:000363243200011 ER PT J AU Miller, EA White, TA Jarman, KD Kouzes, RT Kulisek, JA Robinson, SM Wittman, RA AF Miller, Erin A. White, Timothy A. Jarman, Kenneth D. Kouzes, Richard T. Kulisek, Jonathan A. Robinson, Sean M. Wittman, Richard A. TI Combining Radiography and Passive Measurements for Radiological Threat Localization in Cargo SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article DE Imaging applications; radiation detectors; radiation modeling; radiography; security applications ID ATTENUATION CORRECTION; PET/CT SCANNER; REAL-TIME; SPECT; CT AB Detecting shielded special nuclear material (SNM) in a cargo container is a difficult problem, since shielding reduces the amount of radiation escaping the container. Radiography provides information that is complementary to that provided by passive gamma-ray detection systems: while not directly sensitive to radiological materials, radiography can reveal highly shielded regions that may mask a passive radiological signal. Combining these measurements has the potential to improve SNM detection, either through improved sensitivity or by providing a solution to the inverse problem to estimate source properties (strength and location). We present a data-fusion method that uses a radiograph to provide an estimate of the radiation-transport environment for gamma rays from potential sources. This approach makes quantitative use of radiographic images without relying on image interpretation, and results in a probabilistic description of likely source locations and strengths. We present results for this method for a modeled test case of a cargo container passing through a plastic-scintillator-based radiation portal monitor and a transmission-radiography system. We find that a radiograph-based inversion scheme allows for localization of a low-noise source placed randomly within the test container to within 40 cm, compared to 70 cm for triangulation alone, while strength estimation accuracy is improved by a factor of six. Improvements are seen in regions of both high and low shielding, but are most pronounced in highly shielded regions. The approach proposed here combines transmission and emission data in a manner that has not been explored in the cargo-screening literature, advancing the ability to accurately describe a hidden source based on currently-available instrumentation. C1 [Miller, Erin A.; White, Timothy A.; Jarman, Kenneth D.; Kouzes, Richard T.; Kulisek, Jonathan A.; Wittman, Richard A.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Robinson, Sean M.] Pacific NW Natl Lab, Seattle, WA 98109 USA. RP Miller, EA (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM erin.miller@pnnl.gov; timothy.white@pnnl.gov; kj@pnnl.gov; RKouzes@pnnl.gov; Jonathan.Kulisek@pnnl.gov; sean.robinson@pnnl.gov; richard.wittman@pnnl.gov RI Jarman, Kenneth/B-6157-2011 OI Jarman, Kenneth/0000-0002-4396-9212 FU Laboratory Directed Research and Development program at Pacific Northwest National Laboratory (PNNL); U.S. Department of Energy [DE-AC05-76RLO 1830] FX This work was supported by the Laboratory Directed Research and Development program at Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RLO 1830. NR 33 TC 1 Z9 1 U1 2 U2 8 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 OCT PY 2015 VL 62 IS 5 BP 2234 EP 2244 DI 10.1109/TNS.2015.2474146 PN 2 PG 11 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA CU0XU UT WOS:000363243200014 ER PT J AU Funsten, HO Harper, RW Dors, EE Janzen, PA Larsen, BA MacDonald, EA Poston, DI Ritzau, SM Skoug, RM Zurbuchen, TH AF Funsten, Herbert O. Harper, Ronnie W. Dors, Eric E. Janzen, Paul A. Larsen, Brian A. MacDonald, Elizabeth A. Poston, David I. Ritzau, Stephen M. Skoug, Ruth M. Zurbuchen, Thomas H. TI Comparative Response of Microchannel Plate and Channel Electron Multiplier Detectors to Penetrating Radiation in Space SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article DE Electron multipliers; gamma-ray effects; plasma measurements; radiation effects ID X-RAY; EFFICIENCY; PROTONS; MODEL; FATIGUE AB Channel electron multiplier (CEM) and microchannel plate (MCP) detectors are routinely used in space instrumentation for measurement of space plasmas. Our goal is to understand the relative sensitivities of these detectors to penetrating radiation in space, which can generate background counts and shorten detector lifetime. We use 662 keV gamma-rays as a proxy for penetrating radiation such as gamma-rays, cosmic rays, and high-energy electrons and protons that are ubiquitous in the space environment. We find that MCP detectors are similar to 20 times more sensitive to 662 keV gamma-rays than CEM detectors. This is attributed to the larger total area of multiplication channels in an MCP detector that is sensitive to electronic excitation and ionization resulting from the interaction of penetrating radiation with the detector material. In contrast to the CEM detector, whose quantum efficiency epsilon(gamma) for 662 keV gamma-rays is found to be 0.00175 and largely independent of detector bias, the quantum efficiency of the MCP detector is strongly dependent on the detector bias, with a power law index of 5.5. Background counts in MCP detectors from penetrating radiation can be reduced using MCP geometries with higher pitch and smaller channel diameter. C1 [Funsten, Herbert O.] Los Alamos Natl Lab, Intelligence & Space Res Div, Los Alamos, NM 87545 USA. [Harper, Ronnie W.; Larsen, Brian A.; Skoug, Ruth M.] Los Alamos Natl Lab, Intelligence & Space Res Div, Los Alamos, NM 87545 USA. [Dors, Eric E.] Los Alamos Natl Lab, Emerging Threats Program Off, Los Alamos, NM 87545 USA. [Janzen, Paul A.] Univ Montana, Dept Phys & Astron, Missoula, MT 59812 USA. [MacDonald, Elizabeth A.] Goddard Space Flight Ctr, Sci & Explorat Directorate, Greenbelt, MD 20771 USA. [Poston, David I.] Los Alamos Natl Lab, Syst Design & Anal Grp, Los Alamos, NM 87545 USA. [Ritzau, Stephen M.] Photonis USA Inc, Sturbridge, MA 01566 USA. [Zurbuchen, Thomas H.] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. RP Funsten, HO (reprint author), Los Alamos Natl Lab, Intelligence & Space Res Div, POB 1663, Los Alamos, NM 87545 USA. EM hfun-sten@lanl.gov; rharper@lanl.gov; edors@lanl.gov; paul.janzen@umontana.edu; balarsen@lanl.gov; elizabeth.a.mac-donald@nasa.gov; poston@lanl.gov; S.Ritzau@usa.photonis.com; rskoug@lanl.gov; thomasz@umich.edu OI Funsten, Herbert/0000-0002-6817-1039 FU U.S. Department of Energy FX Work at Los Alamos was enabled by the Laboratory Directed Research and Development Program and performed under the auspices of the U.S. Department of Energy. NR 42 TC 2 Z9 2 U1 2 U2 10 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 OCT PY 2015 VL 62 IS 5 BP 2283 EP 2293 DI 10.1109/TNS.2015.2464174 PN 2 PG 11 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA CU0XU UT WOS:000363243200019 ER PT J AU Ding, HT Karsch, F Mukherjee, S AF Ding, Heng-Tong Karsch, Frithjof Mukherjee, Swagato TI Thermodynamics of strong-interaction matter from lattice QCD SO INTERNATIONAL JOURNAL OF MODERN PHYSICS E-NUCLEAR PHYSICS LA English DT Review DE Lattice QCD; quark-gluonplasma; relativistic heavy-ion collisions ID HEAVY-ION COLLISIONS; SU(2) GAUGE-THEORY; MAXIMUM-ENTROPY ANALYSIS; EXACTLY MASSLESS QUARKS; HIGH-TEMPERATURE; CONTINUUM-LIMIT; PHASE-TRANSITION; CHIRAL FERMIONS; MONTE-CARLO; FINITE TEMPERATURE AB We review results from lattice QCD calculations on the thermodynamics of strong-interaction matter with emphasis on input these calculations can provide to the exploration of the phase diagram and properties of hot and dense matter created in heavy ion experiments. This review is organized in sections as follows: (1) Introduction, (2) QCD thermodynamics on the lattice, (3) QCD phase diagram at high temperature, (4) Bulk thermodynamics, (5) Fluctuations of conserved charges, (6) Transport properties, (7) Open heavy flavors and heavy quarkonia, (8) QCD in external magnetic fields, (9) Summary. C1 [Ding, Heng-Tong] Cent China Normal Univ, Inst Particle Phys, Key Lab Quark & Lepton Phys MOE, Wuhan 430079, Peoples R China. [Karsch, Frithjof; Mukherjee, Swagato] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Karsch, Frithjof] Univ Bielefeld, Fak Phys, D-33615 Bielefeld, Germany. RP Ding, HT (reprint author), Cent China Normal Univ, Inst Particle Phys, Key Lab Quark & Lepton Phys MOE, Wuhan 430079, Peoples R China. OI Mukherjee, Swagato/0000-0002-3824-1008; Ding, Heng-Tong/0000-0003-0590-081X FU U.S. Department of Energy [DE-SC0012704]; BMBF [05P12PBCTA]; GSI BILAER grant FX This review would not have been possible without the input from many of our colleagues, in particular, Prasad Hegde, Olaf Kaczmarek, Christian Schmidt and Mathias Wagner, with whom we could collaborate over many years in the HotQCD and Bielefeld-BNL-CCNU collaborations. This work has been supported in part through contract DE-SC0012704 with the U.S. Department of Energy, the BMBF under grant 05P12PBCTA and the GSI BILAER grant. NR 253 TC 29 Z9 29 U1 2 U2 6 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 OCT PY 2015 VL 24 IS 10 AR 1530007 DI 10.1142/S0218301315300076 PG 65 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA CU3IX UT WOS:000363419100001 ER PT J AU Haider, Q Liu, LC AF Haider, Q. Liu, Lon-Chang (L. C. ) TI Eta-mesic nuclei: Past, present, future SO INTERNATIONAL JOURNAL OF MODERN PHYSICS E-NUCLEAR PHYSICS LA English DT Review DE Eta-mesic nuclei; final-state interaction; binding energy; scattering length ID DOUBLE-CHARGE-EXCHANGE; BOUND-STATES; SCATTERING LENGTH; NEAR-THRESHOLD; MESON PRODUCTION; COUPLED-CHANNELS; CHIRAL DYNAMICS; LIGHT-NUCLEI; N SCATTERING; RESONANCE AB Eta-mesic nucleus or the quasibound nuclear state of an eta (eta) meson in a nucleus is caused by strong interaction force alone. This new type of nuclear species, which extends the landscape of nuclear physics, has been extensively studied since its prediction in 1986. In this paper, we review and analyze in great detail the models of the fundamental eta-nucleon interaction leading to the formation of an eta-mesic nucleus, the methods used in calculating the properties of a bound eta, and the approaches employed in the interpretation of the pertinent experimental data. In view of the successful observation of the eta-mesic nucleus Mg-25(eta) and other promising experimental results, future direction in searching for more eta-mesic nuclei is suggested. C1 [Haider, Q.] Fordham Univ, Dept Phys & Engn Phys, Bronx, NY 10458 USA. [Liu, Lon-Chang (L. C. )] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Haider, Q (reprint author), Fordham Univ, Dept Phys & Engn Phys, Bronx, NY 10458 USA. EM haider@fordham.edu; liu@lanl.gov NR 78 TC 9 Z9 9 U1 0 U2 2 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 OCT PY 2015 VL 24 IS 10 AR 1530009 DI 10.1142/S021830131530009X PG 33 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA CU3IX UT WOS:000363419100003 ER PT J AU Kofu, M Inamura, Y Moriya, Y Podlesnyak, A Ehlers, G Yamamuro, O AF Kofu, Maiko Inamura, Yasuhiro Moriya, Yosuke Podlesnyak, Andrey Ehlers, Georg Yamamuro, Osamu TI Inelastic neutron scattering study on boson peaks of imidazolium-based ionic liquids SO JOURNAL OF MOLECULAR LIQUIDS LA English DT Article DE Ionic liquid; Inelastic neutron scattering; Boson peak; Glass ID LOW-ENERGY EXCITATIONS; THERMODYNAMIC PROPERTIES; VITREOUS SILICA; PHYSICOCHEMICAL PROPERTIES; AMORPHOUS SILICATES; MOLECULAR GLASSES; FLOPPY MODES; CRYSTALLINE; DYNAMICS; PHONONS AB Low energy excitations of 1-alkyl-3-methylimidazolium ionic liquids (ILs) have been investigated by means of neutron spectroscopy. In the spectra of inelastic scattering, a broad excitation peak referred to as a "boson peak" appeared at 1-3 meV in all of the ILs measured. The intensity of the boson peak was enhanced at the Q positions corresponding to the diffraction peaks, reflecting the in-phase vibrational nature of the boson peak. Furthermore the boson peak energy (E-BP) was insensitive to the length of the alkyl-chain but changed depending on the radius of the anion. From the correlation among E-BP, the anion radius, and the glass transition temperature T-g, we conclude that both E-BP and T-g in ILs are predominantly governed by the inter-ionic Coulomb interaction which is less influenced by the alkyl-chain length. We also found that the E-BP is proportional to the inverse square root of the molecular weight as observed in molecular glasses. (C) 2015 Elsevier B.V. All rights reserved. C1 [Kofu, Maiko; Inamura, Yasuhiro; Moriya, Yosuke; Yamamuro, Osamu] Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan. [Podlesnyak, Andrey; Ehlers, Georg] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Yamamuro, O (reprint author), Univ Tokyo, Inst Solid State Phys, Kashiwa, Chiba 2778581, Japan. EM yamamuro@issp.u-tokyo.ac.jp RI Podlesnyak, Andrey/A-5593-2013; Instrument, CNCS/B-4599-2012; Ehlers, Georg/B-5412-2008 OI Podlesnyak, Andrey/0000-0001-9366-6319; Ehlers, Georg/0000-0003-3513-508X FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; US-Japan Cooperative Program on Neutron Scattering FX We thank Prof. M. Nakakoshi, Dr. T. Ueki, and Prof. M. Watanabe in Yokohama National University for the synthesis of the samples. We are deeply grateful to the Oak Ridge National Laboratory for giving us the opportunity to carry out our experiments when the Japan Proton Accelerator Research Complex (J-PARC) was closed due to the earthquake in 2011. 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. This work is financially supported by the US-Japan Cooperative Program on Neutron Scattering. NR 42 TC 1 Z9 1 U1 2 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-7322 EI 1873-3166 J9 J MOL LIQ JI J. Mol. Liq. PD OCT PY 2015 VL 210 SI SI BP 164 EP 168 DI 10.1016/j.molliq.2015.07.021 PN B PG 5 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA CU2II UT WOS:000363346800002 ER PT J AU Ivanova, M Kareth, S Spielberg, ET Mudring, AV Petermann, M AF Ivanova, M. Kareth, S. Spielberg, E. T. Mudring, A. V. Petermann, M. TI Silica ionogels synthesized with imidazolium based ionic liquids in presence of supercritical CO2 SO JOURNAL OF SUPERCRITICAL FLUIDS LA English DT Article; Proceedings Paper CT 14th European Meeting on Supercritical Fluids CY MAY 18-21, 2014 CL Marseille, FRANCE DE Silica ionogels; Imidazolium based ionic liquids; Supercritical CO2 ID AEROGELS; TEMPERATURE; CATION AB Silica ionogels were synthesized using the one step sol gel route. Imidazolium based ionic liquids (ILs) containing different cations and anions were used in order to investigate their effect as co-solvent and co-catalyst on the gelation time and on the solid properties (pore size, surface area, pore volume, hydrophobicity) of the final material. The influence of the ionic liquid concentration on the gelation time was also determined. Experiments under high pressure in presence of supercritical carbon dioxide were additionally performed. The obtained ionogels were dried with supercritical CO2 and analyzed by scanning electron microscopy (SEM), H-1 and F-19 magic angle spinning nuclear magnetic resonance (MAS NMR) and nitrogen adsorption-desorption isotherms (BET). (C) 2015 Elsevier B.V. All rights reserved. C1 [Ivanova, M.; Kareth, S.; Petermann, M.] Ruhr Univ Bochum, Particle Technol Feststoffverfahrenstech, Bochum, Germany. [Kareth, S.] Fraunhofer Inst Environm Safety & Energy Technol, Bochum, Germany. [Spielberg, E. T.] Ruhr Univ Bochum, Inorgan Chem Mat Engn & Synth, Bochum, Germany. [Mudring, A. V.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50010 USA. [Mudring, A. V.] Ames Lab DOE, Ames, IA 50010 USA. RP Ivanova, M (reprint author), Ruhr Univ Bochum, Particle Technol Feststoffverfahrenstech, Bochum, Germany. EM ivanova@fvt.rub.de OI Spielberg, Eike Torben/0000-0002-3333-5814 FU Cluster of Excellence RESOLV - Deutsche Forschungsgemeinschaft [EXC 1069] FX This work is supported by the Cluster of Excellence RESOLV (EXC 1069) funded by the Deutsche Forschungsgemeinschaft. NR 26 TC 2 Z9 2 U1 1 U2 21 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0896-8446 EI 1872-8162 J9 J SUPERCRIT FLUID JI J. Supercrit. Fluids PD OCT PY 2015 VL 105 SI SI BP 60 EP 65 DI 10.1016/j.supflu.2015.01.014 PG 6 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA CU2JV UT WOS:000363350700009 ER PT J AU Ding, JJ Zhang, YG Wang, MM Sun, X Cong, J Deng, Y Lu, H Yuan, T Van Nostrand, JD Li, DQ Zhou, JZ Yang, YF AF Ding, Junjun Zhang, Yuguang Wang, Mengmeng Sun, Xin Cong, Jing Deng, Ye Lu, Hui Yuan, Tong Van Nostrand, Joy D. Li, Diqiang Zhou, Jizhong Yang, Yunfeng TI Soil organic matter quantity and quality shape microbial community compositions of subtropical broadleaved forests SO MOLECULAR ECOLOGY LA English DT Article DE evergreen and deciduous forests; GeoChip; microbial community; molecular ecological network ID PLANT DIVERSITY; VEGETATION COMPOSITION; FUNCTIONAL REDUNDANCY; BIOGEOCHEMICAL CYCLES; SPECIES-DIVERSITY; NATURAL FOREST; CENTRAL CHINA; EVERGREEN; BACTERIAL; ECOSYSTEMS AB As two major forest types in the subtropics, broadleaved evergreen and broadleaved deciduous forests have long interested ecologists. However, little is known about their belowground ecosystems despite their ecological importance in driving biogeochemical cycling. Here, we used Illumina MiSeq sequencing targeting 16S rRNA gene and a microarray named GeoChip targeting functional genes to analyse microbial communities in broadleaved evergreen and deciduous forest soils of Shennongjia Mountain of Central China, a region known as The Oriental Botanic Garden' for its extraordinarily rich biodiversity. We observed higher plant diversity and relatively richer nutrients in the broadleaved evergreen forest than the deciduous forest. In odds to our expectation that plant communities shaped soil microbial communities, we found that soil organic matter quantity and quality, but not plant community parameters, were the best predictors of microbial communities. Actinobacteria, a copiotrophic phylum, was more abundant in the broadleaved evergreen forest, while Verrucomicrobia, an oligotrophic phylum, was more abundant in the broadleaved deciduous forest. The density of the correlation network of microbial OTUs was higher in the broadleaved deciduous forest but its modularity was smaller, reflecting lower resistance to environment changes. In addition, keystone OTUs of the broadleaved deciduous forest were mainly oligotrophic. Microbial functional genes associated with recalcitrant carbon degradation were also more abundant in the broadleaved deciduous forests, resulting in low accumulation of organic matters. Collectively, these findings revealed the important role of soil organic matter in shaping microbial taxonomic and functional traits. C1 [Ding, Junjun; Wang, Mengmeng; Sun, Xin; Zhou, Jizhong; Yang, Yunfeng] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. [Zhang, Yuguang; Cong, Jing; Lu, Hui; Li, Diqiang] Chinese Acad Forestry, Inst Forestry Ecol Environm & Protect, State Forestry Adm, Beijing 100091, Peoples R China. [Zhang, Yuguang; Cong, Jing; Lu, Hui; Li, Diqiang] Chinese Acad Forestry, Key Lab Forest Ecol & Environm, State Forestry Adm, Beijing 100091, Peoples R China. [Deng, Ye] Chinese Acad Sci, Ecoenvironm Sci Res Ctr, CAS Key Lab Environm Biotechnol, Beijing 100085, Peoples R China. [Deng, Ye; Yuan, Tong; Van Nostrand, Joy D.; Zhou, Jizhong] Univ Oklahoma, Inst Environm Genom, Dept Microbiol & Plant Biol, Norman, OK 73019 USA. [Zhou, Jizhong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Yang, YF (reprint author), Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. EM yangyf@tsinghua.edu.cn RI Van Nostrand, Joy/F-1740-2016; OI Van Nostrand, Joy/0000-0001-9548-6450; ?, ?/0000-0002-7584-0632 FU National Scientific Research Institution [CAFRIFEEP201101]; National Key Basic Research Programme of China [2013CB956601]; Major Science and Technology Programme for Water Pollution Control and Treatment [2013ZX07315-001-03]; Strategic Priority Research Programme of the Chinese Academy of Sciences [XDB15010102]; National High Technology Research and Development Programme of China [2012AA061401]; National Science Foundation of China [41471202, 41171201]; State Key Laboratory of Forest and Soil Ecology [LFSE2014-02]; Chinese Academy of Sciences [XDB15010302]; US National Science Foundation [EF-1065844] FX This research was supported by grants to Yuguang Zhang from the public welfare project of the National Scientific Research Institution (CAFRIFEEP201101), to Yunfeng Yang from the National Key Basic Research Programme of China (2013CB956601), Major Science and Technology Programme for Water Pollution Control and Treatment (2013ZX07315-001-03), the Strategic Priority Research Programme of the Chinese Academy of Sciences (XDB15010102), National High Technology Research and Development Programme of China (2012AA061401) and National Science Foundation of China (41471202 & 41171201), to Ye Deng from State Key Laboratory of Forest and Soil Ecology (Grant No. LFSE2014-02) and the Strategic Priority Research Programme of the Chinese Academy of Sciences (Grant XDB15010302), and to Jizhong Zhou from the US National Science Foundation (EF-1065844). NR 61 TC 3 Z9 3 U1 17 U2 94 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0962-1083 EI 1365-294X J9 MOL ECOL JI Mol. Ecol. PD OCT PY 2015 VL 24 IS 20 BP 5175 EP 5185 DI 10.1111/mec.13384 PG 11 WC Biochemistry & Molecular Biology; Ecology; Evolutionary Biology SC Biochemistry & Molecular Biology; Environmental Sciences & Ecology; Evolutionary Biology GA CU1IC UT WOS:000363273100008 PM 26363284 ER PT J AU Tetard, L Passian, A Farahi, RH Thundat, T Davison, BH AF Tetard, L. Passian, A. Farahi, R. H. Thundat, T. Davison, B. H. TI Opto-nanomechanical spectroscopic material characterization SO NATURE NANOTECHNOLOGY LA English DT Article ID ATOMIC-FORCE MICROSCOPY; BIOFUELS; CELLS AB The non-destructive, simultaneous chemical and physical characterization of materials at the nanoscale is an essential and highly sought-after capability. However, a combination of limitations imposed by Abbe diffraction, diffuse scattering, unknown subsurface, electromagnetic fluctuations and Brownian noise, for example, have made achieving this goal challenging. Here, we report a hybrid approach for nanoscale material characterization based on generalized nanomechanical force microscopy in conjunction with infrared photoacoustic spectroscopy. As an application, we tackle the outstanding problem of spatially and spectrally resolving plant cell walls. Nanoscale characterization of plant cell walls and the effect of complex phenotype treatments on biomass are challenging but necessary in the search for sustainable and renewable bioenergy. We present results that reveal both the morphological and compositional substructures of the cell walls. The measured biomolecular traits are in agreement with the lower-resolution chemical maps obtained with infrared and confocal Raman micro-spectroscopies of the same samples. These results should prove relevant in other fields such as cancer research, nanotoxicity, and energy storage and production, where morphological, chemical and subsurface studies of nanocomposites, nanoparticle uptake by cells and nanoscale quality control are in demand. C1 [Tetard, L.; Passian, A.; Farahi, R. H.; Davison, B. H.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Passian, A.] Univ Tennessee, Dept Phys, Knoxville, TN 37996 USA. [Passian, A.; Farahi, R. H.; Davison, B. H.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Thundat, T.] Univ Alberta, Dept Chem & Mat Engn, Edmonton, AB T6G 2V4, Canada. RP Passian, A (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM passianan@ornl.gov RI Davison, Brian/D-7617-2013 OI Davison, Brian/0000-0002-7408-3609 FU BioEnergy Science Center (BESC) of the Oak Ridge National Laboratory (ORNL); ORNL's Wigner Fellowship Program; Office of Biological and Environmental Research in the DOE Office of Science; US DOE [DE-AC05-00OR22725] FX This work was sponsored by the BioEnergy Science Center (BESC) of the Oak Ridge National Laboratory (ORNL). L.T. acknowledges partial support from ORNL's Wigner Fellowship Program. The authors thank the BESC scientists S. Jung and A. Ragauskas at Georgia Institute of Technology for providing the samples and M. Davis and R. Sykes at the National Renewable Energy Laboratory (NREL) for providing the Populus stems that were used for cross-sectioning. BESC is a US Department of Energy (DOE) Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. ORNL is managed by UT-Battelle, LLC, for the US DOE under contract DE-AC05-00OR22725. NR 32 TC 4 Z9 4 U1 11 U2 45 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1748-3387 EI 1748-3395 J9 NAT NANOTECHNOL JI Nat. Nanotechnol. PD OCT PY 2015 VL 10 IS 10 BP 870 EP 877 DI 10.1038/NNANO.2015.168 PG 8 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA CT8QA UT WOS:000363079900012 PM 26258550 ER PT J AU Meinardi, F McDaniel, H Carulli, F Colombo, A Velizhanin, KA Makarov, NS Simonutti, R Klimov, VI Brovelli, S AF Meinardi, Francesco McDaniel, Hunter Carulli, Francesco Colombo, Annalisa Velizhanin, Kirill A. Makarov, Nikolay S. Simonutti, Roberto Klimov, Victor I. Brovelli, Sergio TI Highly efficient large-area colourless luminescent solar concentrators using heavy-metal-free colloidal quantum dots SO NATURE NANOTECHNOLOGY LA English DT Article ID POWER CONVERSION EFFICIENCY; PARTIAL CATION-EXCHANGE; ZN-S NANOCRYSTALS; SEMICONDUCTOR NANOCRYSTALS; CUINS2 NANOCRYSTALS; SELF-ABSORPTION; PHOTOVOLTAICS; REABSORPTION; PERFORMANCE; FABRICATION AB Luminescent solar concentrators serving as semitransparent photovoltaic windows could become an important element in net zero energy consumption buildings of the future. Colloidal quantum dots are promising materials for luminescent solar concentrators as they can be engineered to provide the large Stokes shift necessary for suppressing reabsorption losses in large-area devices. Existing Stokes-shift-engineered quantum dots allow for only partial coverage of the solar spectrum, which limits their light-harvesting ability and leads to colouring of the luminescent solar concentrators, complicating their use in architecture. Here, we use quantum dots of ternary I-III-VI2 semiconductors to realize the first large-area quantum dot-luminescent solar concentrators free of toxic elements, with reduced reabsorption and extended coverage of the solar spectrum. By incorporating CuInSexS2-x, quantum dots into photo-polymerized poly(lauryl methacrylate), we obtain freestanding, colourless slabs that introduce no distortion to perceived colours and are thus well suited for the realization of photovoltaic windows. Thanks to the suppressed reabsorption and high emission efficiencies of the quantum dots, we achieve an optical power efficiency of 3.2%. Ultrafast spectroscopy studies suggest that the Stokes-shifted emission involves a conduction-band electron and a hole residing in an intragap state associated with a native defect. C1 [Meinardi, Francesco; Carulli, Francesco; Colombo, Annalisa; Simonutti, Roberto; Brovelli, Sergio] Univ Milano Bicocca, Dipartimento Sci Mat, Via Cozzi 55, I-20125 Milan, Italy. [McDaniel, Hunter; Velizhanin, Kirill A.; Makarov, Nikolay S.; Klimov, Victor I.] Los Alamos Natl Lab, Ctr Adv Solar Photophys, Los Alamos, NM 87545 USA. [McDaniel, Hunter] UbiQD, Los Alamos, NM 87544 USA. [Velizhanin, Kirill A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Meinardi, F (reprint author), Univ Milano Bicocca, Dipartimento Sci Mat, Via Cozzi 55, I-20125 Milan, Italy. EM francesco.meinardi@unimib.it; klimov@lanl.gov; sergio.brovelli@unimib.it RI Velizhanin, Kirill/C-4835-2008; OI Klimov, Victor/0000-0003-1158-3179 FU Cariplo Foundation [2012-0844]; Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center - Office of Basic Energy Sciences, Office of Science, US Department of Energy; European Community [324603] FX S.B. and F.M. acknowledge support from the Cariplo Foundation (2012-0844). V.I.K., H.M., K.A.V. and N.S.M. were supported by the Center for Advanced Solar Photophysics (CASP), an Energy Frontier Research Center funded by the Office of Basic Energy Sciences, Office of Science, US Department of Energy. S.B. acknowledges financial support from the European Community's Seventh Framework Programme (FP7/2007-2013) under grant agreement no. 324603 (EDONHIST). The authors thank M. Acciarri and the staff of the MIB-SOLAR laboratory for technical assistance in the quantitative studies of solar concentration and L. Raimondo and V. Pinchetti for assistance with the colorimetric analysis. NR 48 TC 46 Z9 47 U1 27 U2 118 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1748-3387 EI 1748-3395 J9 NAT NANOTECHNOL JI Nat. Nanotechnol. PD OCT PY 2015 VL 10 IS 10 BP 878 EP 885 DI 10.1038/NNANO.2015.178 PG 8 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA CT8QA UT WOS:000363079900013 PM 26301902 ER PT J AU Xiong, WL Abraham, PE Li, Z Pan, CL Hettich, RL AF Xiong, Weili Abraham, Paul E. Li, Zhou Pan, Chongle Hettich, Robert L. TI Microbial metaproteomics for characterizing the range of metabolic functions and activities of human gut microbiota SO PROTEOMICS LA English DT Review DE Human gut microbiome; Metaproteomics; Shotgun proteomics; Systems biology ID LARGE-SCALE ANALYSIS; TANDEM MASS-SPECTRA; QUANTITATIVE PROTEOMICS; POSTTRANSLATIONAL MODIFICATIONS; PROTEIN IDENTIFICATION; PEPTIDE-IDENTIFICATION; GASTROINTESTINAL-TRACT; COMMUNITY PROTEOMICS; BACTERIAL PHYLA; SPECTROMETRY AB The human gastrointestinal tract is a complex, dynamic ecosystem that consists of a carefully tuned balance of human host and microbiota membership. The microbiome is not merely a collection of opportunistic parasites, but rather provides important functions to the host that are absolutely critical to many aspects of health, including nutrient transformation and absorption, drug metabolism, pathogen defense, and immune system development. Microbial metaproteomics provides the ability to characterize the human gut microbiota functions and metabolic activities at a remarkably deep level, revealing information about microbiome development and stability as well as their interactions with their human host. Generally, microbial and human proteins can be extracted and then measured by high performance MS-based proteomics technology. Here, we review the field of human gut microbiome metaproteomics, with a focus on the experimental and informatics considerations involved in characterizing systems ranging from low-complexity model gut microbiota in gnotobiotic mice, to the emerging gut microbiome in the GI tract of newborn human infants, and finally to an established gut microbiota in human adults. C1 [Xiong, Weili; Abraham, Paul E.; Li, Zhou; Pan, Chongle; Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Xiong, Weili; Hettich, Robert L.] Univ Tennessee, Grad Sch Genome Sci & Technol, Knoxville, TN USA. RP Hettich, RL (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM hettichrl@ornl.gov RI Hettich, Robert/N-1458-2016; Xiong, Weili/N-5069-2016 OI Hettich, Robert/0000-0001-7708-786X; Xiong, Weili/0000-0001-7208-917X FU University of Tennessee-Knoxville Genome Science and Technology Program; NIH [1R01-GM-103600] FX Stipend support for W.X. was provided by the University of Tennessee-Knoxville Genome Science and Technology Program. Research support for the technical project was provided by NIH grant 1R01-GM-103600. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Department of Energy. The authors have declared no conflict of interest. NR 83 TC 20 Z9 20 U1 9 U2 31 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1615-9853 EI 1615-9861 J9 PROTEOMICS JI Proteomics PD OCT PY 2015 VL 15 IS 20 SI SI BP 3424 EP 3438 DI 10.1002/pmic.201400571 PG 15 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA CT8TZ UT WOS:000363090700005 PM 25914197 ER PT J AU Young, JC Pan, CL Adams, RM Brooks, B Banfield, JF Morowitz, MJ Hettich, RL AF Young, Jacque C. Pan, Chongle Adams, Rachel M. Brooks, Brandon Banfield, Jillian F. Morowitz, Michael J. Hettich, Robert L. TI Metaproteomics reveals functional shifts in microbial and human proteins during a preterm infant gut colonization case SO PROTEOMICS LA English DT Article DE Infant gut; Metaproteomics; Microbial colonization; Microbiome; Systems biology ID 2 MUCUS LAYERS; NECROTIZING ENTEROCOLITIS; INTESTINAL MICROBIOTA; IDENTIFICATION TECHNOLOGY; MAINTAIN HOMEOSTASIS; COMMUNITY PROTEOMICS; COMMENSAL BACTERIA; MASS-SPECTROMETRY; YEAST PROTEOME; PANETH CELLS AB Microbial colonization of the human gastrointestinal tract plays an important role in establishing health and homeostasis. However, the time-dependent functional signatures of microbial and human proteins during early colonization of the gut have yet to be determined. To this end, we employed shotgun proteomics to simultaneously monitor microbial and human proteins in fecal samples from a preterm infant during the first month of life. Microbial community complexity increased over time, with compositional changes that were consistent with previous metagenomic and rRNA gene data. More specifically, the function of the microbial community initially involved biomass growth, protein production, and lipid metabolism, and then switched to more complex metabolic functions, such as carbohydrate metabolism, once the community stabilized and matured. Human proteins detected included those responsible for epithelial barrier function and antimicrobial activity. Some neutrophil-derived proteins increased in abundance early in the study period, suggesting activation of the innate immune system. Likewise, abundances of cytoskeletal and mucin proteins increased later in the time course, suggestive of subsequent adjustment to the increased microbial load. This study provides the first snapshot of coordinated human and microbial protein expression in a preterm infant's gut during early development. C1 [Young, Jacque C.; Adams, Rachel M.] Univ Tennessee, Genome Sci & Technol Grad Sch, Knoxville, TN USA. [Young, Jacque C.; Pan, Chongle; Adams, Rachel M.; Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Brooks, Brandon; Banfield, Jillian F.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Morowitz, Michael J.] Univ Pittsburgh, Div Pediat Gen & Thorac Surg, Pittsburgh, PA USA. RP Hettich, RL (reprint author), Oak Ridge Natl Lab, POB 2008 MS-6131, Oak Ridge, TN 37831 USA. EM hettichrl@ornl.gov RI Hettich, Robert/N-1458-2016 OI Hettich, Robert/0000-0001-7708-786X FU Genome Science and Technology program at University of Tennessee, Knoxville; March of Dimes Foundation [5-FY10-103]; NIH [1R01-GM-103600]; NSF Graduate Fellowship FX We thank Dr. David Tabb and the Yates Proteomics Laboratory at Scripps Research Institute for DTASelect/Contrast software, Langho Lee for bioinformatics assistance, and the PRIDE team. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Department of Energy. J.Y. acknowledges stipend support from the Genome Science and Technology program at the University of Tennessee, Knoxville. This work was funded in part by March of Dimes Foundation research grant 5-FY10-103 (M.J.M), NIH grant 1R01-GM-103600, and an NSF Graduate Fellowship to B.B. NR 62 TC 5 Z9 5 U1 1 U2 11 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1615-9853 EI 1615-9861 J9 PROTEOMICS JI Proteomics PD OCT PY 2015 VL 15 IS 20 SI SI BP 3463 EP 3473 DI 10.1002/pmic.201400563 PG 11 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA CT8TZ UT WOS:000363090700008 PM 26077811 ER PT J AU Hryciw, G Grygoryev, D Lasarev, M Ohlrich, A Dan, C Madhira, R Eckelmann, B Gauny, S Kronenberg, A Turker, MS AF Hryciw, Gwen Grygoryev, Dmytro Lasarev, Michael Ohlrich, Anna Dan, Cristian Madhira, Ravi Eckelmann, Bradley Gauny, Stacey Kronenberg, Amy Turker, Mitchell S. TI Accelerated Ti-48 Ions Induce Autosomal Mutations in Mouse Kidney Epithelium at Low Dose and Fluence SO RADIATION RESEARCH LA English DT Article ID HUMAN LYMPHOBLASTOID-CELLS; IONIZING-RADIATION; MAMMALIAN-CELLS; IN-VIVO; SOLID TISSUES; SPACE EXPLORATION; ALPHA-PARTICLES; SOMATIC-CELLS; APRT LOCUS; HEAVY-ION AB Exposure to high-energy charged particles (HZE ions) at low fluence could significantly affect astronaut health after prolonged missions in deep space by inducing mutations and related cancers. We tested the hypothesis that the mutagenic effects of HZE ions could be detected at low fluence in a mouse model that detects autosomal mutations in vivo. Aprt heterozygous mice were exposed to 0.2, 0.4 and 1.4 Gy of densely ionizing Ti-48 ions (1 GeV/amu, LET = 107 keV/mu m). We observed a dose-dependent increase in the Aprt mutant fraction in kidney epithelium at the two lowest doses (an average of 1 or 2 particles/cell nucleus) that plateaued at the highest dose (7 particles/cell nucleus). Mutant cells were expanded to determine mutation spectra and translocations affecting chromosome 8, which encodes Aprt. A PCR-based analysis for loss of heterozygosity (LOH) events on chromosome 8 demonstrated a significant shift in the mutational spectrum from Ti ion exposure, even at low fluence, by revealing "radiation signature'' mutations in mutant cells from exposed mice. Likewise, a cytogenetic assay for nonreciprocal chromosome 8 translocations showed an effect of exposure. A genome-wide LOH assay for events affecting nonselected chromosomes also showed an effect of exposure even for the lowest dose tested. Considered in their entirety, these results show that accelerated Ti-48 ions induce large mutations affecting one or more chromosomes at low dose and fluence. (C) 2015 by Radiation Research Society C1 [Hryciw, Gwen; Grygoryev, Dmytro; Lasarev, Michael; Ohlrich, Anna; Dan, Cristian; Madhira, Ravi; Eckelmann, Bradley; Turker, Mitchell S.] Oregon Hlth & Sci Univ, OIOHS, Portland, OR 97239 USA. [Turker, Mitchell S.] Oregon Hlth & Sci Univ, Dept Mol & Med Genet, Portland, OR 97239 USA. [Gauny, Stacey; Kronenberg, Amy] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Turker, MS (reprint author), Oregon Hlth & Sci Univ, OIOHS, L606,3181 SW Sam Jackson Pk Rd, Portland, OR 97239 USA. EM turkerm@ohsu.edu OI Lasarev, Michael R/0000-0002-1896-2705 FU NASA [NNJ12HB88I, NNJ13ZSA001N]; Murdock Scholar Fellowship; Oregon Institute of Occupational Health Sciences summer fellowship FX The authors thank Adam Rusek, Peter Guida, Paul Wilson, Mary Ann Petry and their colleagues for support provided for the experiments at Brookhaven National Laboratory. This work was supported by NASA grants (nos. NNJ12HB88I and NNJ13ZSA001N), a Murdock Scholar Fellowship to Gwen Hryciw and an Oregon Institute of Occupational Health Sciences summer fellowship to Bradley Eckelmann. NR 46 TC 2 Z9 2 U1 2 U2 8 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 OCT PY 2015 VL 184 IS 4 BP 367 EP 377 DI 10.1667/RR14130.1 PG 11 WC Biology; Biophysics; Radiology, Nuclear Medicine & Medical Imaging SC Life Sciences & Biomedicine - Other Topics; Biophysics; Radiology, Nuclear Medicine & Medical Imaging GA CU0QB UT WOS:000363221200003 PM 26397174 ER PT J AU Wong-Ng, W Laws, W Lapidus, SH Kaduk, JA AF Wong-Ng, W. Laws, W. Lapidus, S. H. Kaduk, J. A. TI Phase equilibria and crystal chemistry of the CaO-1/2Sm(2)O(3)-CoOz system at 885 degrees C in air SO SOLID STATE SCIENCES LA English DT Article DE Phase diagram of CaO-1/2Sm(2)O(3)-CoOz; Thermoelectric oxide system; Tie-line phase relationships; Structure for (Sm1-xCax)(2)O3-z, and (Sm1+xCa1-x)CoO4-z ID TEMPERATURE THERMOELECTRIC PROPERTIES; O SYSTEM; CA3CO2O6; OXIDE; DIAGRAM; PR; SR; EU; GD; ND AB The CaO-1/2Sm(2)O(3)-CoOz system prepared at 885 degrees C in air consists of two calcium cobaltate compounds, namely, the 2D thermoelectric oxide solid solution, (Ca3-xSmx)Co4O9-z (0 <= x <= 0.5) which has a misfit layered structure, and the 1D Ca3Co2O6 which consists of chains of alternating CoO6 trigonal prisms and CoO6 octahedra. Ca3Co2O6 was found to be a point compound without the substitution of Sm on the Ca site. A solid solution region of distorted perovskite, (Sm1-xCax)CoO3-z (0 <= x <= 0.22, space group Pnma) was established. The reported Sm2CoO4 phase was not observed at 885 degrees C, but a ternary Ca-doped oxide, (Sm1+xCa1-x)CoO4-z (Bmab) where 0 < x <= 0.15 was found to be stable at this temperature. In the peripheral binary systems, Sm was not present in the Ca site of CaO, while a small solid solution region was identified for(Sm1-xCax)O(3-z)O(3-z)/2 (0 <= x <= 0.075). Ten solid solution tie-line regions and six three-phase regions were determined in the CaO-1/2Sm(2)O(3)-CoOz system in air. Published by Elsevier Masson SAS. C1 [Wong-Ng, W.] NIST, Gaithersburg, MD 20899 USA. [Laws, W.] Univ Maryland, Dept Chem & Biochem, College Pk, MD 20742 USA. [Lapidus, S. H.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Kaduk, J. A.] IIT, Chicago, IL 60616 USA. RP Wong-Ng, W (reprint author), NIST, Gaithersburg, MD 20899 USA. EM winnie.wong-ng@nist.gov FU U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Use of the Advanced Photon Source at Argonne National laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. ICDD is thanked for the partial support through the Grants-in-Aid program. NR 38 TC 1 Z9 1 U1 2 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1293-2558 EI 1873-3085 J9 SOLID STATE SCI JI Solid State Sci. PD OCT PY 2015 VL 48 BP 31 EP 38 DI 10.1016/j.solidstatesciences.2015.06.003 PG 8 WC Chemistry, Inorganic & Nuclear; Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA CU2IS UT WOS:000363347800007 ER PT J AU Myers, K AF Myers, Kary TI CoDA 2014 special issue: Exploring data-focused research across the department of energy SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Editorial Material C1 Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. RP Myers, K (reprint author), Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. NR 0 TC 0 Z9 0 U1 0 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 263 EP 263 DI 10.1002/sam.11297 PG 1 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100001 ER PT J AU Constantine, PG Zaharatos, B Campanelli, M AF Constantine, Paul G. Zaharatos, Brian Campanelli, Mark TI Discovering an active subspace in a single-diode solar cell model SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Article; Proceedings Paper CT Conference on Data Analysis (CoDA) CY 2014 CL Santa Fe, NM DE single-diode solar cell model; active subspaces; dimension reduction; parameterized simulations ID SENSITIVITY-ANALYSIS AB Predictions from science and engineering models depend on the values of the model's input parameters. As the number of parameters increases, algorithmic parameter studies such as optimization and uncertainty quantification require many more model evaluations. One way to combat this curse of dimensionality is to seek an alternative parameterization with fewer variables that produces comparable predictions. The active subspace is a low-dimensional linear subspace defined by important directions in the model's input space; input perturbations along these directions change the model's prediction more, on average, than perturbations orthogonal to the important directions. We describe a method for checking if a model admits an exploitable active subspace and apply this method to a single-diode solar cell model with five input parameters. We find that the maximum power of the solar cell has a dominant one-dimensional active subspace, which enables us to perform thorough parameter studies in one dimension instead of five. C1 [Constantine, Paul G.; Zaharatos, Brian] Colorado Sch Mines, Dept Appl Math & Stat, Golden, CO 80401 USA. [Campanelli, Mark] Natl Renewable Energy Lab, Golden, CO USA. RP Constantine, PG (reprint author), Colorado Sch Mines, Dept Appl Math & Stat, 1500 Illinois St, Golden, CO 80401 USA. EM pconstan@mines.edu RI Constantine, Paul/G-6394-2015 OI Constantine, Paul/0000-0003-3726-6307 NR 19 TC 1 Z9 1 U1 1 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 264 EP 273 DI 10.1002/sam.11281 PG 10 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100002 ER PT J AU Weaver, BP Warr, RL Anderson-Cook, CM Higdon, DM AF Weaver, Brian P. Warr, Richard L. Anderson-Cook, Christine M. Higdon, David M. TI Visualizing discrepancies from nonlinear models and computer experiments SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Article; Proceedings Paper CT Conference on Data Analysis (CoDA) CY 2014 CL Santa Fe, NM DE Gaussian process; Plutonium-238; Calibration; Science-based model ID CALIBRATION AB Plutonium-238 is an important specialized power source that radiates heat, which can be converted into electricity. This case study models the thermal output of samples of Pu-238, in which the underlying theoretical model of its decay summarizes a large portion of the observed behavior. A discrepancy function is used to account for missing structure seen in the observed data, but is not included in the physical model. The model combines the assumed physics model, discrepancy and experimental error with an expression of the form, f(x,) + (x) + . The combined model improves prediction of new observations in the future by accounting for shortcomings or omissions in the physical model and provides quantitative summaries of the relative contributions of the discrepancy and physics model. In this work, we illustrate how to visualize the discrepancy function when it is modeled using a Gaussian process. With the visualization, scientists can gain understanding about the differences between the observed data and the current scientific model and develop proposals of how to potentially improve their model. A secondary example illustrates how the visualization methods can help with understanding in higher dimensions. C1 [Weaver, Brian P.; Anderson-Cook, Christine M.; Higdon, David M.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87544 USA. [Warr, Richard L.] Air Force Inst Technol, Dept Math & Stat, Dayton, OH 45433 USA. RP Weaver, BP (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663, Los Alamos, NM 87544 USA. EM theguz@lanl.gov NR 9 TC 0 Z9 0 U1 1 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 274 EP 286 DI 10.1002/sam.11282 PG 13 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100003 ER PT J AU Rintoul, MD Wilson, AT AF Rintoul, Mark D. Wilson, Andrew T. TI Trajectory analysis via a geometric feature space approach SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Article; Proceedings Paper CT Conference on Data Analysis (CoDA) CY 2014 CL Santa Fe, NM DE trajectory; flight; feature vectors; clustering ID MODELS AB This study aimed to organize a body of trajectories in order to identify, search for and classify both common and uncommon behaviors among objects such as aircraft and ships. Existing comparison functions such as the Frechet distance are computationally expensive and yield counterintuitive results in some cases. We propose an approach using feature vectors whose components represent succinctly the salient information in trajectories. These features incorporate basic information such as the total distance traveled and the distance between start/stop points as well as geometric features related to the properties of the convex hull, trajectory curvature and general distance geometry. Additionally, these features can generally be mapped easily to behaviors of interest to humans who are searching large databases. Most of these geometric features are invariant under rigid transformation. We demonstrate the use of different subsets of these features to identify trajectories similar to an exemplar, cluster a database of several hundred thousand trajectories and identify outliers. C1 [Rintoul, Mark D.; Wilson, Andrew T.] Sandia Natl Labs, Ctr Res Comp, Albuquerque, NM 87185 USA. RP Rintoul, MD (reprint author), Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. EM mdrinto@sandia.gov NR 20 TC 1 Z9 1 U1 3 U2 10 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 287 EP 301 DI 10.1002/sam.11287 PG 15 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100004 ER PT J AU Chapman, JL Lu, L Anderson-Cook, CM AF Chapman, Jessica L. Lu, Lu Anderson-Cook, Christine M. TI Impact of response variability on Pareto front optimization SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Article; Proceedings Paper CT Conference on Data Analysis (CoDA) CY 2014 CL Santa Fe, NM DE multiple response optimization; response surfaces; estimation uncertainty; simulation AB A two-stage Pareto front approach can improve the process of making a decision about which input values simultaneously optimize multiple responses. However, ignoring estimation uncertainty and natural variability in the responses can potentially lead to suboptimal choices about those input values. A simulation-based approach is used to quantify and examine the impact that variability has on the superior solutions identified on the Pareto front and their performance. Because each optimization scenario has its own unique characteristics, including responses with different amounts of natural variability, the impact of variability on the solutions varies from situation to situation. We study how varying the amount of response variability affects the locations identified for the front and the characteristics of the most promising solutions on the front. We illustrate the method with an application involving process improvement through variance reduction. C1 [Chapman, Jessica L.] St Lawrence Univ, Dept Math Stat & Comp Sci, Canton, NY 13617 USA. [Lu, Lu] Univ S Florida, Dept Math & Stat, Tampa, FL 33620 USA. [Anderson-Cook, Christine M.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. RP Chapman, JL (reprint author), St Lawrence Univ, Dept Math Stat & Comp Sci, Canton, NY 13617 USA. EM jchapman@stlawu.edu NR 12 TC 1 Z9 1 U1 2 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 314 EP 328 DI 10.1002/sam.11279 PG 15 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100006 ER PT J AU Zaharatos, BR Campanelli, M Tenorio, L AF Zaharatos, Brian R. Campanelli, Mark Tenorio, Luis TI On the estimability of the PV single-diode model parameters SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Article; Proceedings Paper CT Conference on Data Analysis (CoDA) CY 2014 CL Santa Fe, NM DE identifiability; estimability; data cloning; single-diode model; photovoltaics ID SOLAR-CELL PARAMETERS; DATA CLONING; PERFORMANCE; INFERENCE AB The single-diode model is a widely used representation of the electrical performance of a photovoltaic (PV) device. This model relates the PV device's terminal current and voltage at a given irradiance and temperature. In order to obtain reasonable estimates of single-diode model parameters given noisy data, one ought to be able to characterize the estimability of the model parameters. Here, we look to an established method called data cloning to check for evidence of inestimability. C1 [Zaharatos, Brian R.] Univ Colorado, Dept Appl Math, Boulder, CO 80309 USA. [Campanelli, Mark] Natl Renewable Energy Lab, Golden, CO USA. [Tenorio, Luis] Colorado Sch Mines, Dept Appl Math & Stat, Golden, CO 80401 USA. RP Zaharatos, BR (reprint author), Univ Colorado, Dept Appl Math, 526 UCB, Boulder, CO 80309 USA. EM brian.zaharatos@colorado.edu NR 24 TC 1 Z9 1 U1 1 U2 2 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 329 EP 339 DI 10.1002/sam.11286 PG 11 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100007 ER PT J AU Stracuzzi, DJ Brost, RC Phillips, CA Robinson, DG Wilson, AG Woodbridge, DMK AF Stracuzzi, David J. Brost, Randy C. Phillips, Cynthia A. Robinson, David G. Wilson, Alyson G. Woodbridge, Diane M. -K. TI Computing quality scores and uncertainty for approximate pattern matching in geospatial semantic graphs SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Article; Proceedings Paper CT Conference on Data Analysis (CoDA) CY 2014 CL Santa Fe, NM DE uncertainty; confidence intervals; statistical models; graphical models; distance metric; image interpretation; graph search AB Geospatial semantic graphs provide a robust foundation for representing and analyzing remote sensor data. In particular, they support a variety of pattern search operations that capture the spatial and temporal relationships among the objects and events in the data. However, in the presence of large data corpora, even a carefully constructed search query may return a large number of unintended matches. This work considers the problem of calculating a quality score for each match to the query, given that the underlying data are uncertain. We present a preliminary evaluation of three methods for determining both match quality scores and associated uncertainty bounds, illustrated in the context of an example based on overhead imagery data. C1 [Stracuzzi, David J.; Brost, Randy C.; Phillips, Cynthia A.; Robinson, David G.; Woodbridge, Diane M. -K.] Sandia Natl Labs, Ctr Res Comp, Albuquerque, NM 87185 USA. [Wilson, Alyson G.] N Carolina State Univ, Dept Stat, Raleigh, NC 27695 USA. RP Stracuzzi, DJ (reprint author), Sandia Natl Labs, Ctr Res Comp, POB 5800, Albuquerque, NM 87185 USA. EM djstrac@sandia.gov OI Wilson, Alyson/0000-0003-1461-6212 NR 18 TC 1 Z9 1 U1 4 U2 11 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 340 EP 352 DI 10.1002/sam.11294 PG 13 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100008 ER PT J AU Sexton, J Storlie, C Neil, J AF Sexton, Joseph Storlie, Curtis Neil, Joshua TI Attack chain detection SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Article; Proceedings Paper CT Conference on Data Analysis (CoDA) CY 2014 CL Santa Fe, NM DE intrusion detection; anomaly detection ID INTRUSION DETECTION; ANOMALY DETECTION; SYSTEMS AB A targeted network intrusion typically evolves through multiple phases, termed the attack chain. When appropriate data are monitored, these phases will generate multiple events across the attack chain on a compromised host. It is shown empirically that events in different parts of the attack chain are largely independent under nonattack conditions. This suggests that a powerful detector can be constructed by combining across events spanning the attack. This article describes the development of such a detector for a larger network. To construct events that span the attack chain, multiple data sources are used, and the detector combines across events observed on the same machine, across local neighborhoods of machines linked by network communications, as well as across events observed on multiple computers. A probabilistic approach for evaluating the combined events is developed, and empirical investigations support the underlying assumptions. The detection power of the approach is studied by inserting plausible attack scenarios into observed network and host data, and an application to a real-world intrusion is given. C1 [Sexton, Joseph; Storlie, Curtis; Neil, Joshua] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Sexton, J (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM joesexton0@gmail.com NR 30 TC 0 Z9 0 U1 1 U2 6 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 353 EP 363 DI 10.1002/sam.11296 PG 11 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100009 ER PT J AU Anderson-Cook, CM Burr, T Hamada, MS Thomas, EV AF Anderson-Cook, Christine M. Burr, Tom Hamada, M. S. Thomas, Edward V. TI Statistical analysis for nuclear forensics experiments SO STATISTICAL ANALYSIS AND DATA MINING LA English DT Article; Proceedings Paper CT Conference on Data Analysis (CoDA) CY 2014 CL Santa Fe, NM DE Bayesian; calibration; frequentist; model selection; simulation ID INVERSE REGRESSION METHODS; CALIBRATION AB As with any type of forensics, nuclear forensics seeks to infer historical information using models and data. This article connects nuclear forensics and calibration. We present statistical analyses of a calibration experiment that connect several responses to the associated set of input values and then make a measurement' using the calibration model. Previous and upcoming real experiments involving production of PuO2 powder motivate this article. Both frequentist and Bayesian approaches are considered, and we report findings from a simulation study that compares different analysis methods for different underlying responses between inputs and responses, different numbers of responses, different amounts of natural variability, and replicated or non-replicated calibration experiments and new measurements. C1 [Anderson-Cook, Christine M.; Burr, Tom; Hamada, M. S.] Los Alamos Natl Lab, Stat Sci Grp, Los Alamos, NM 87545 USA. [Thomas, Edward V.] Sandia Natl Labs, Stat & Surveillance Assessment Dept, Livermore, CA 94550 USA. RP Burr, T (reprint author), Los Alamos Natl Lab, Stat Sci Grp, POB 1663, Los Alamos, NM 87545 USA. EM tburr@lanl.gov NR 13 TC 1 Z9 1 U1 2 U2 8 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1932-1864 EI 1932-1872 J9 STAT ANAL DATA MIN JI Stat. Anal. Data Min. PD OCT-DEC PY 2015 VL 8 IS 5-6 SI SI BP 364 EP 377 DI 10.1002/sam.11278 PG 14 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Statistics & Probability SC Computer Science; Mathematics GA CU4AB UT WOS:000363467100010 ER PT J AU Stolz, CJ Wolfe, JE Mirkarimi, PB Folta, JA Adams, JJ Menor, MG Teslich, NE Soufli, R Menoni, CS Patel, D AF Stolz, Christopher J. Wolfe, Justin E. Mirkarimi, Paul B. Folta, James A. Adams, John J. Menor, Marlon G. Teslich, Nick E. Soufli, Regina Menoni, Carmen S. Patel, Dinesh TI Substrate and coating defect planarization strategies for high-laser-fluence multilayer mirrors SO THIN SOLID FILMS LA English DT Article; Proceedings Paper CT International Conference on Frontiers of Optical Coatings (FOC) CY OCT 20-24, 2014 CL Tongji Univ, Shanghai, PEOPLES R CHINA SP Natl Nat Sci Fdn China, Chinese Opt Soc, Zhejiang Univ, Tianjin Jinhang Inst Tech Phys, Inst Opt & Elect, Optorun Co Ltd, Buhler Leybold Opt, Evatec HO Tongji Univ DE Nodular defect; Laser damage testing; 1064-nm laser; Nanosecond pulse length; Thin film; Multilayer mirror; Ion beam sputtering; Planarization ID NODULAR DEFECTS; DAMAGE; INTENSIFICATION; NM AB Planarizing or smoothing over nodular defects in multilayer mirrors can be accomplished by a discrete deposit-and-etch process that exploits the angle-dependent etching rate of optical materials. Typically, nodular defects limit the fluence on mirrors irradiated at 1064 nm with 10 ns pulse lengths due to geometrically- and interference-induced light intensification. Planarized hafina/silica multilayer mirrors have demonstrated >125 J/cm(2) laser resistance for single-shot testing and 50 J/cm(2) for multi-shot testing for nodular defects originating on the substrate surface. Two planarization methods were explored: thick planarization layers on the substrate surface and planarized silica layers throughout the multilayer in which only the silica layers that are below one half of the incoming electric field value are etched. This paper also describes the impact of planarized defects that are buried within the multilayer structure compared to planarized substrate particulate defects. Published by Elsevier B.V. C1 [Stolz, Christopher J.; Wolfe, Justin E.; Mirkarimi, Paul B.; Folta, James A.; Adams, John J.; Menor, Marlon G.; Teslich, Nick E.; Soufli, Regina] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Menoni, Carmen S.; Patel, Dinesh] Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. RP Stolz, CJ (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave,L-460, Livermore, CA 94550 USA. EM stolz1@llnl.gov; Carmen.Menoni@colostate.edu FU U.S. Department of Energy by Lawrence Livermore National Laboratory [W-7405-ENG-48]; Office of Naval Research [N00014-06-1-0523] FX This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. W-7405-ENG-48. The work at Colorado State University used facilities developed with support of the Office of Naval Research through grant N00014-06-1-0523. C. J. Stolz acknowledges the help of administrative assistants Terrie Goodwin and Jaquie Harrison with preparation of the presentation shown at the Frontiers of Optical Coatings conference and submitting this manuscript for publication. NR 24 TC 5 Z9 5 U1 3 U2 10 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0040-6090 J9 THIN SOLID FILMS JI Thin Solid Films PD OCT 1 PY 2015 VL 592 BP 216 EP 220 DI 10.1016/j.tsf.2015.04.047 PN B PG 5 WC Materials Science, Multidisciplinary; Materials Science, Coatings & Films; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA CU1GU UT WOS:000363269400002 ER PT J AU Stoustrup, J Pommer, C Kliem, W AF Stoustrup, Jakob Pommer, Christian Kliem, Wolfhard TI Stability of linear systems in second-order form based on structure preserving similarity transformations SO ZEITSCHRIFT FUR ANGEWANDTE MATHEMATIK UND PHYSIK LA English DT Article ID SYMMETRIZABLE SYSTEMS; MECHANICAL SYSTEMS AB This paper deals with two stability aspects of linear systems of the form given by the triple (I, B, C). A general transformation scheme is given for a structure and Jordan form preserving transformation of the triple. We investigate how a system can be transformed by suitable choices of the transformation parameters into a new system (I, B (1), C (1)) with a symmetrizable matrix C (1). This procedure facilitates stability investigations. We also consider systems with a Hamiltonian spectrum which discloses marginal stability after a Jordan form preserving transformation. C1 [Stoustrup, Jakob] Pacific NW Natl Lab, Richland, WA 99352 USA. [Pommer, Christian; Kliem, Wolfhard] Tech Univ Denmark, Dept Appl Math, DTU Compute, DK-2800 Lyngby, Denmark. RP Stoustrup, J (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. EM jakob.stoustrup@pnnl.gov OI Stoustrup, Jakob/0000-0001-9202-3135 NR 12 TC 1 Z9 1 U1 0 U2 4 PU SPRINGER BASEL AG PI BASEL PA PICASSOPLATZ 4, BASEL, 4052, SWITZERLAND SN 0044-2275 EI 1420-9039 J9 Z ANGEW MATH PHYS JI Z. Angew. Math. Phys. PD OCT PY 2015 VL 66 IS 5 BP 2909 EP 2919 DI 10.1007/s00033-015-0548-4 PG 11 WC Mathematics, Applied SC Mathematics GA CT8JO UT WOS:000363062100042 ER PT J AU Murray, TD Lyubimov, AY Ogata, CM Vo, H Uervirojnangkoorn, M Brunger, AT Berger, JM AF Murray, Thomas D. Lyubimov, Artem Y. Ogata, Craig M. Huy Vo Uervirojnangkoorn, Monarin Brunger, Axel T. Berger, James M. TI A high-transparency, micro-patternable chip for X-ray diffraction analysis of microcrystals under native growth conditions SO ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY LA English DT Article DE microcrystals; silicon nitride; serial data collection; XFEL; microfocus beamline; X-ray crystallography; microfluidics ID SERIAL FEMTOSECOND CRYSTALLOGRAPHY; PROTEIN-COUPLED RECEPTOR; FREE-ELECTRON LASERS; ROOM-TEMPERATURE; CRYSTAL-STRUCTURE; RADIATION-DAMAGE; MINI-BEAM; MACROMOLECULAR CRYSTALLOGRAPHY; SYNCHROTRON-RADIATION; MICROFLUIDIC DEVICE AB Microcrystals present a significant impediment to the determination of macromolecular structures by X-ray diffraction methods. Although microfocus synchrotron beamlines and X-ray free-electron lasers (XFELs) can enable the collection of interpretable diffraction data from microcrystals, there is a need for efficient methods of harvesting small volumes (<2 mu l) of microcrystals grown under common laboratory formats and delivering them to an X-ray beam source under native growth conditions. One approach that shows promise in overcoming the challenges intrinsic to microcrystal analysis is to pair so-called 'fixed-target' sample-delivery devices with microbeam-based X-ray diffraction methods. However, to record weak diffraction patterns it is necessary to fabricate devices from X-ray-transparent materials that minimize background scattering. Presented here is the design of a new micro-diffraction device consisting of three layers fabricated from silicon nitride, photoresist and polyimide film. The chip features low X-ray scattering and X-ray absorption properties, and uses a customizable blend of hydrophobic and hydrophilic surface patterns to help localize microcrystals to defined regions. Microcrystals in their native growth conditions can be loaded into the chips with a standard pipette, allowing data collection at room temperature. Diffraction data collected from hen egg-white lysozyme microcrystals (10-15 mm) loaded into the chips yielded a complete, high-resolution (<1.6 angstrom) data set sufficient to determine a high-quality structure by molecular replacement. The features of the chip allow the rapid and user-friendly analysis of microcrystals grown under virtually any laboratory format at microfocus synchrotron beamlines and XFELs. C1 [Murray, Thomas D.] Univ Calif Berkeley, Biophys Grad Grp, Berkeley, CA 94720 USA. [Murray, Thomas D.; Berger, James M.] Johns Hopkins Univ, Sch Med, Dept Biophys & Biophys Chem, Baltimore, MD 21205 USA. [Lyubimov, Artem Y.; Uervirojnangkoorn, Monarin; Brunger, Axel T.] Stanford Univ, Dept Mol & Cellular Physiol, Stanford, CA 94305 USA. [Lyubimov, Artem Y.; Uervirojnangkoorn, Monarin; Brunger, Axel T.] Stanford Univ, Dept Neurol & Neurol Sci, Stanford, CA 94305 USA. [Lyubimov, Artem Y.; Uervirojnangkoorn, Monarin; Brunger, Axel T.] Stanford Univ, Dept Struct Biol & Photon Sci, Stanford, CA 94305 USA. [Lyubimov, Artem Y.; Uervirojnangkoorn, Monarin; Brunger, Axel T.] Stanford Univ, Howard Hughes Med Inst, Stanford, CA 94305 USA. [Ogata, Craig M.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, GM CA APS, Argonne, IL 60439 USA. [Huy Vo] Johns Hopkins Univ, Dept Biomed Engn, Baltimore, MD 21205 USA. RP Brunger, AT (reprint author), Stanford Univ, Dept Mol & Cellular Physiol, Stanford, CA 94305 USA. EM brunger@stanford.edu; jberge29@jhmi.edu OI Brunger, Axel/0000-0001-5121-2036 FU Federal funds from the National Cancer Institute [ACB-12002]; National Institute of General Medical Sciences [AGM-12006]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; DOE Office of Biological and Environmental Research; National Institutes of Health, National Institute of General Medical Sciences [P41GM103393] FX We would like to thank Professor Stephen Harrison for advice on chip design and data collection as well as for the generous donation of a portion of his XFEL beamtime. GM/CA@APS has been funded in whole or in part with Federal funds from the National Cancer Institute (ACB-12002) and the National Institute of General Medical Sciences (AGM-12006). This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Use of the Stanford Synchrotron Radiation Laboratory (SSRL) and Linac Coherent Light Source (LCLS), SLAC National Accelerator Laboratory is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. The SSRL Structural Molecular Biology Program is supported by the DOE Office of Biological and Environmental Research and by the National Institutes of Health, National Institute of General Medical Sciences (including P41GM103393). The contents of this publication are solely the responsibility of the authors and do not necessarily represent the official views of NIGMS or NIH. Funding for this project was provided by a Hughes Collaborative Innovation Award (HCIA) to ATB and JMB. NR 81 TC 10 Z9 10 U1 4 U2 16 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2059-7983 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Struct. Biol. PD OCT PY 2015 VL 71 BP 1987 EP 1997 DI 10.1107/S1399004715015011 PN 10 PG 11 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA CT5LH UT WOS:000362851300001 PM 26457423 ER PT J AU Turra, GL Agostini, RB Fauguel, CM Presello, DA Andreo, CS Gonzalez, JM Campos-Bermudez, VA AF Turra, Gino L. Agostini, Romina B. Fauguel, Carolina M. Presello, Daniel A. Andreo, Carlos S. Gonzalez, Javier M. Campos-Bermudez, Valeria A. TI Structure of the novel monomeric glyoxalase I from Zea mays SO ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY LA English DT Article DE glyoxalase; methylglyoxal; maize ID PARASITE PLASMODIUM-FALCIPARUM; 2 ACTIVE-SITES; SACCHAROMYCES-CEREVISIAE; CRYSTAL-STRUCTURE; GENE DUPLICATION; KINETIC-ANALYSIS; BRASSICA-JUNCEA; HUMAN ENZYME; HIGHER-PLANT; PROTEIN AB The glyoxalase system is ubiquitous among all forms of life owing to its central role in relieving the cell from the accumulation of methylglyoxal, a toxic metabolic byproduct. In higher plants, this system is upregulated under diverse metabolic stress conditions, such as in the defence response to infection by pathogenic microorganisms. Despite their proven fundamental role in metabolic stresses, plant glyoxalases have been poorly studied. In this work, glyoxalase I from Zea mays has been characterized both biochemically and structurally, thus reporting the first atomic model of a glyoxalase I available from plants. The results indicate that this enzyme comprises a single polypeptide with two structurally similar domains, giving rise to two lateral concavities, one of which harbours a functional nickel(II)-binding active site. The putative function of the remaining cryptic active site remains to be determined. C1 [Turra, Gino L.; Agostini, Romina B.; Andreo, Carlos S.; Campos-Bermudez, Valeria A.] Univ Nacl Rosario, CONICET, CEFOBI, RA-2000 Rosario, Argentina. [Fauguel, Carolina M.; Presello, Daniel A.] INTA, Pergamino, Argentina. [Gonzalez, Javier M.] Los Alamos Natl Lab, Biosci Div, Prot Crystallog Stn, Los Alamos, NM 87545 USA. RP Gonzalez, JM (reprint author), Los Alamos Natl Lab, Biosci Div, Prot Crystallog Stn, POB 1663, Los Alamos, NM 87545 USA. EM javier.m.gonzalez.mail@gmail.com; campos@cefobi-conicet.gov.ar OI Gonzalez, Javier M./0000-0002-3298-2235 FU ANPCyT [PICT 358]; CONICET; SECTEI; INTA; LANL Director's Postdoctoral Fellowship [DOE-LDRD 20120776PRD4]; DOE Office of Biological and Environmental Research; National Institutes of Health, National Institute of General Medical Sciences [P41GM103393] FX We thank ANPCyT (PICT 358), CONICET, SECTEI and INTA for funding. The authors gratefully acknowledge Dr R. Girolami for his help with the atomic absorption determinations. VCB is an Assistant Researcher from CONICET. JMG is the recipient of an LANL Director's Postdoctoral Fellowship, grant DOE-LDRD 20120776PRD4. Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a Directorate of SLAC National Accelerator Laboratory and an Office of Science User Facility operated for the US Department of Energy Office of Science by Stanford University. The SSRL Structural Molecular Biology Program is supported by the DOE Office of Biological and Environmental Research and by the National Institutes of Health, National Institute of General Medical Sciences (including P41GM103393). The contents of this publication are solely the responsibility of the authors and do not necessarily represent the official views of NIGMS or NIH. NR 55 TC 1 Z9 1 U1 1 U2 2 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2059-7983 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Struct. Biol. PD OCT PY 2015 VL 71 BP 2009 EP 2020 DI 10.1107/S1399004715015205 PN 10 PG 12 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA CT5LH UT WOS:000362851300003 PM 26457425 ER PT J AU Pinard, MA Aggarwal, M Mahon, BP Tu, CK McKenna, R AF Pinard, Melissa A. Aggarwal, Mayank Mahon, Brian P. Tu, Chingkuang McKenna, Robert TI A sucrose-binding site provides a lead towards an isoform-specific inhibitor of the cancer-associated enzyme carbonic anhydrase IX SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS LA English DT Article DE alpha-carbonic anhydrase; CA IX mimic; isoform-specific drug design; sugar approach; carbonic anhydrase IX; sucrose ID ACTIVE-SITE; EXPRESSION; HYPOXIA; SEQUENCE; INSIGHTS; MODE AB Human carbonic anhydrase (CA; EC 4.2.1.1) isoform IX (CA IX) is an extracellular zinc metalloenzyme that catalyzes the reversible hydration of CO2 to HCO3-, thereby playing a role in pH regulation. The majority of normal functioning cells exhibit low-level expression of CA IX. However, in cancer cells CA IX is upregulated as a consequence of a metabolic transition known as the Warburg effect. The upregulation of CA IX for cancer progression has drawn interest in it being a potential therapeutic target. CA IX is a transmembrane protein, and its purification, yield and crystallization have proven challenging to structure-based drug design, whereas the closely related cytosolic soluble isoform CA II can be expressed and crystallized with ease. Therefore, we have utilized structural alignments and site-directed mutagenesis to engineer a CA II that mimics the active site of CA IX. In this paper, the X-ray crystal structure of this CA IX mimic in complex with sucrose is presented and has been refined to a resolution of 1.5 angstrom, an R-cryst of 18.0% and an R-free of 21.2%. The binding of sucrose at the entrance to the active site of the CA IX mimic, and not CA II, in a non-inhibitory mechanism provides a novel carbohydrate moiety binding site that could be further exploited to design isoform-specific inhibitors of CA IX. C1 [Pinard, Melissa A.; Mahon, Brian P.; McKenna, Robert] Univ Florida, Coll Med, Dept Biochem & Mol Biol, Gainesville, FL 32610 USA. [Aggarwal, Mayank] Oak Ridge Natl Lab, Div Biol & Soft Matter, Oak Ridge, TN 37831 USA. [Tu, Chingkuang] Univ Florida, Coll Med, Dept Pharmacol, Gainesville, FL 32610 USA. RP McKenna, R (reprint author), Univ Florida, Coll Med, Dept Biochem & Mol Biol, Gainesville, FL 32610 USA. EM rmckenna@ufl.edu FU NIH [GM25154]; Department of Energy; Shull Fellowship at Oak Ridge National Laboratory FX This work was supported by a grant from the NIH (GM25154). RM would like to thank the Center of Structural Biology for support of the X-ray facility at UF. We would also like to thank the MacCHESS staff for their help during X-ray diffraction data collection at the Cornell High Energy Synchrotron (CHESS) Facility, Ithaca. MA is funded by the Department of Energy and Shull Fellowship at Oak Ridge National Laboratory. NR 42 TC 3 Z9 3 U1 0 U2 6 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2053-230X J9 ACTA CRYSTALLOGR F JI Acta Crystallogr. F-Struct. Biol. Commun. PD OCT PY 2015 VL 71 BP 1352 EP 1358 DI 10.1107/S2053230X1501239X PN 10 PG 7 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA CT5LN UT WOS:000362852000023 PM 26457530 ER PT J AU Erdimir, A AF Erdimir, Ali TI ULTRAFAST BORIDING: A TRANSFORMATIONL TECHNOLOGY SO ADVANCED MATERIALS & PROCESSES LA English DT Article C1 Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. RP Erdimir, A (reprint author), Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. EM erdimir@anl.gov NR 0 TC 0 Z9 0 U1 0 U2 0 PU ASM INT PI MATERIALS PARK PA SUBSCRIPTIONS SPECIALIST CUSTOMER SERVICE, MATERIALS PARK, OH 44073-0002 USA SN 0882-7958 EI 2161-9425 J9 ADV MATER PROCESS JI Adv. Mater. Process. PD OCT PY 2015 VL 173 IS 9 BP 62 EP 63 PG 2 WC Materials Science, Multidisciplinary SC Materials Science GA CT6OE UT WOS:000362931500022 ER PT J AU Jensen, AM Warren, JM Hanson, PJ Childs, J Wullschleger, SD AF Jensen, Anna M. Warren, Jeffrey M. Hanson, Paul J. Childs, Joanne Wullschleger, Stan D. TI Needle age and season influence photosynthetic temperature response and total annual carbon uptake in mature Picea mariana trees SO ANNALS OF BOTANY LA English DT Article DE Black spruce; Picea mariana; climate change; photosynthesis; temperature adjustment; carbon assimilation; A/C-i curve; leaf age; Q(10); evergreen; SPRUCE project; STELLA model; respiration ID BIOCHEMICALLY BASED MODEL; BLACK SPRUCE; THERMAL-ACCLIMATION; SCOTS PINE; PLANT RESPIRATION; DARK RESPIRATION; BOREAL FOREST; LEAF NITROGEN; GAS-EXCHANGE; ELEVATED CO2 AB Background and Aims The carbon (C) balance of boreal terrestrial ecosystems is sensitive to increasing temperature, but the direction and thresholds of responses are uncertain. Annual C uptake in Picea and other evergreen boreal conifers is dependent on seasonal-and cohort-specific photosynthetic and respiratory temperature response functions, so this study examined the physiological significance of maintaining multiple foliar cohorts for Picea mariana trees within an ombrotrophic bog ecosystem in Minnesota, USA. Methods Measurements were taken on multiple cohorts of needles for photosynthetic capacity, foliar respiration (R-d) and leaf biochemistry and morphology of mature trees from April to October over 4 years. The results were applied to a simple model of canopy photosynthesis in order to simulate annual C uptake by cohort age under ambient and elevated temperature scenarios. Key Results Temperature responses of key photosynthetic parameters [i.e. light-saturated rate of CO2 assimilation (A(sat)), rate of Rubisco carboxylation (V-cmax) and electron transport rate (J(max))] were dependent on season and generally less responsive in the developing current-year (Y0) needles compared with 1-year-old (Y1) or 2-year-old (Y2) foliage. Temperature optimums ranged from 18.7 to 23.7, 31.3 to 38.3 and 28.7 to 36.7 degrees C for A(sat), V-cmax and J(max), respectively. Foliar cohorts differed in their morphology and photosynthetic capacity, which resulted in 64 % of modelled annual stand C uptake from Y1&2 cohorts (LAI 0.67m(2) m(-2)) and just 36 % from Y0 cohorts (LAI 0.52 m(2) m(-2)). Under warmer climate change scenarios, the contribution of Y0 cohorts was even less; e.g. 31 % of annual C uptake for a modelled 9 degrees C rise in mean summer temperatures. Results suggest that net annual C uptake by P. mariana could increase under elevated temperature, and become more dependent on older foliar cohorts. Conclusions Collectively, this study illustrates the physiological and ecological significance of different foliar cohorts, and indicates the need for seasonal-and cohort-specific model parameterization when estimating C uptake capacity of boreal forest ecosystems under ambient or future temperature scenarios. C1 [Jensen, Anna M.; Warren, Jeffrey M.; Hanson, Paul J.; Childs, Joanne; Wullschleger, Stan D.] Oak Ridge Natl Lab, Climate Change Sci Inst, Div Environm Sci, Oak Ridge, TN 37831 USA. RP Jensen, AM (reprint author), Linnaeus Univ, Dept Forestry & Wood Technol, S-35195 Vaxjo, Sweden. EM Anna.Jensen@lnu.se RI Warren, Jeffrey/B-9375-2012; Hanson, Paul J./D-8069-2011; Wullschleger, Stan/B-8297-2012; OI Warren, Jeffrey/0000-0002-0680-4697; Hanson, Paul J./0000-0001-7293-3561; Wullschleger, Stan/0000-0002-9869-0446; Jensen, Anna Monrad/0000-0001-5113-5624 FU US Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC05-00OR22725] FX The authors appreciate fieldwork, development of allometric relationships and data analysis from Carla Gunderson, Kelsey Carter, Lianhong Gu, Donald E. Todd, Deanne Brice, Jana Phillips, W. Robert Nettles and Les Hook. This material is based upon work supported by the US Department of Energy, Office of Science, Office of Biological and Environmental Research, under contract DE-AC05-00OR22725. NR 57 TC 5 Z9 5 U1 11 U2 52 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0305-7364 EI 1095-8290 J9 ANN BOT-LONDON JI Ann. Bot. PD OCT PY 2015 VL 116 IS 5 BP 821 EP 832 DI 10.1093/aob/mcv115 PG 12 WC Plant Sciences SC Plant Sciences GA CT5IO UT WOS:000362842400015 PM 26220656 ER PT J AU Lam, KK LaButti, K Khalak, A Tse, D AF Lam, Ka-Kit LaButti, Kurt Khalak, Asif Tse, David TI FinisherSC: a repeat-aware tool for upgrading de novo assembly using long reads SO BIOINFORMATICS LA English DT Article ID GENOME ASSEMBLIES AB We introduce FinisherSC, a repeat-aware and scalable tool for upgrading de novo assembly using long reads. Experiments with real data suggest that FinisherSC can provide longer and higher quality contigs than existing tools while maintaining high concordance. C1 [Lam, Ka-Kit; Tse, David] Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. [LaButti, Kurt] US DOE, Joint Genome Inst, Walnut Creek, CA USA. [Khalak, Asif] Pacific Biosci, Menlo Pk, CA USA. [Tse, David] Stanford Univ, Dept Elect Engn, Palo Alto, CA 94304 USA. RP Tse, D (reprint author), Univ Calif Berkeley, Dept Elect Engn & Comp Sci, Berkeley, CA 94720 USA. EM dntse@stanford.edu FU Center for Science of Information (CSoI), an NSF Science and Technology Center [CCF-0939370]; U.S. Department of Energy Joint Genome Institute, a DOE Office of Science User Facility [DE-AC02-05CH11231] FX The authors K.K.L and D.T. are partially supported by the Center for Science of Information (CSoI), an NSF Science and Technology Center, under grant agreement CCF-0939370. 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. NR 6 TC 4 Z9 4 U1 0 U2 4 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1367-4803 EI 1460-2059 J9 BIOINFORMATICS JI Bioinformatics PD OCT 1 PY 2015 VL 31 IS 19 BP 3207 EP 3209 DI 10.1093/bioinformatics/btv280 PG 3 WC Biochemical Research Methods; Biotechnology & Applied Microbiology; Computer Science, Interdisciplinary Applications; Mathematical & Computational Biology; Statistics & Probability SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Computer Science; Mathematical & Computational Biology; Mathematics GA CT5JN UT WOS:000362845400017 PM 26040454 ER PT J AU Luo, YY Lu, J Liu, FK Liu, W AF Luo, Yiyong Lu, Jian Liu, Fukai Liu, Wei TI Understanding the El Nio-like oceanic response in the tropical Pacific to global warming SO CLIMATE DYNAMICS LA English DT Article DE El Nino-like response; Global warming; Thermocline; Oceanic dynamical thermostat ID EQUATORIAL PACIFIC; ATMOSPHERIC CIRCULATION; TEMPERATURE-CHANGE; CLIMATE RESPONSE; FUTURE CLIMATE; COUPLED OCEAN; MODEL; NINO; ENSO; MULTIMODEL AB The enhanced central and eastern Pacific SST warming and the associated ocean processes under global warming are investigated using the ocean component of the Community Earth System Model (CESM), Parallel Ocean Program version 2 (POP2). The tropical SST warming pattern in the coupled CESM can be faithfully reproduced by the POP2 forced with surface fluxes computed using the aerodynamic bulk formula. By prescribing the wind stress and/or wind speed through the bulk formula, the effects of wind stress change and/or the wind-evaporation-SST (WES) feedback are isolated and their linearity is evaluated in this ocean-alone setting. Result shows that, although the weakening of the equatorial easterlies contributes positively to the El Nio-like SST warming, 80 % of which can be simulated by the POP2 without considering the effects of wind change in both mechanical and thermodynamic fluxes. This result points to the importance of the air-sea thermal interaction and the relative feebleness of the ocean dynamical process in the El Nio-like equatorial Pacific SST response to global warming. On the other hand, the wind stress change is found to play a dominant role in the oceanic response in the tropical Pacific, accounting for most of the changes in the equatorial ocean current system and thermal structures, including the weakening of the surface westward currents, the enhancement of the near-surface stratification and the shoaling of the equatorial thermocline. Interestingly, greenhouse gas warming in the absence of wind stress change and WES feedback also contributes substantially to the changes at the subsurface equatorial Pacific. Further, this warming impact can be largely replicated by an idealized ocean experiment forced by a uniform surface heat flux, whereby, arguably, a purest form of oceanic dynamical thermostat is revealed. C1 [Luo, Yiyong; Liu, Fukai] Ocean Univ China, Phys Oceanog Lab, Qingdao, Peoples R China. [Luo, Yiyong] Univ Rhode Isl, Grad Sch Oceanog, Narragansett, RI 02882 USA. [Lu, Jian] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Liu, Wei] Scripps Inst Oceanog, San Diego, CA USA. RP Luo, YY (reprint author), Univ Rhode Isl, Grad Sch Oceanog, 215 South Ferry Rd, Narragansett, RI 02882 USA. EM yiyongluo@ouc.edu.cn FU National Natural Science Foundation of China [41376009, 41221063]; NSF [AGS-1249173, AGS-1249145]; Zhufeng and Taishan Projects of the Ocean University of China; Office of Science of the U.S. Department of Energy as part of Regional and Global Climate Modeling program FX This work is supported by National Natural Science Foundation of China (41376009 and 41221063) and NSF (AGS-1249173 and AGS-1249145). Y. Luo would like to acknowledge the support from the Zhufeng and Taishan Projects of the Ocean University of China. J. Lu is supported by the Office of Science of the U.S. Department of Energy as part of Regional and Global Climate Modeling program. We wish to thank the anonymous reviewer for his/her helpful comments. NR 40 TC 7 Z9 7 U1 3 U2 27 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0930-7575 EI 1432-0894 J9 CLIM DYNAM JI Clim. Dyn. PD OCT PY 2015 VL 45 IS 7-8 BP 1945 EP 1964 DI 10.1007/s00382-014-2448-2 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CT2WV UT WOS:000362667100016 ER PT J AU Gallagher, ME Down, A Ackley, RC Zhao, KG Phillips, N Jackson, RB AF Gallagher, Morgan E. Down, Adrian Ackley, Robert C. Zhao, Kaiguang Phillips, Nathan Jackson, Robert B. TI Natural Gas Pipeline Replacement Programs Reduce Methane Leaks and Improve Consumer Safety SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS LA English DT Article ID EMISSIONS; BOSTON AB From production through distribution, oil and gas infrastructure provides the largest source of anthropogenic methane in the United States and the second largest globally. Using a Picarro G2132i Cavity Ring-Down spectrometer, we mapped natural gas leaks across the streets of three United States cities Durham, NC, Cincinnati, OH, and Manhattan, NY- at different stages of pipeline replacement of cast iron and other older materials. We identified 132, 351, and 1050 leaks in Durham, Cincinnati, and Manhattan, respectively, across 595, 750, and 247 road miles driven. Leak densities were an order of magnitude lower for Durham and Cincinnati (0.22 and 0.47 leaks/mi, respectively) than for Manhattan (4.25 leaks/mi) and two previously mapped cities, Boston (4.28 leaks/mi) and Washington, DC (3.93 leaks/mi). Cities with successful pipeline replacement programs have 90% fewer leaks per mile than cities without such programs. Similar programs around the world should provide additional environmental, economic, and consumer safety benefits. C1 [Gallagher, Morgan E.; Jackson, Robert B.] Stanford Univ, Sch Earth Energy & Environm Sci, Stanford, CA 94305 USA. [Gallagher, Morgan E.] Duke Univ, Nicholas Sch Environm, Durham, NC 27708 USA. [Gallagher, Morgan E.] Duke Univ, Ctr Global Change, Durham, NC 27708 USA. [Down, Adrian] US DOE, Off Energy Policy & Syst Anal, Washington, DC 20002 USA. [Ackley, Robert C.] Gas Safety Inc, Southborough, MA 01772 USA. [Zhao, Kaiguang] Ohio State Univ, OARDC, Sch Environm & Nat Resources, Wooster, OH 44691 USA. [Phillips, Nathan] Boston Univ, Dept Earth & Environm, Boston, MA 02215 USA. [Jackson, Robert B.] Stanford Univ, Woods Inst Environm, Stanford, CA 94305 USA. [Jackson, Robert B.] Stanford Univ, Precourt Inst Energy, Stanford, CA 94305 USA. RP Jackson, RB (reprint author), Stanford Univ, Sch Earth Energy & Environm Sci, Stanford, CA 94305 USA. EM rob.jackson@stanford.edu RI Zhao, Kaiguang/D-1172-2010 FU Stanford University's School of Earth, Energy, and Environmental Sciences; Woods Institute for the Environment; Precourt Institute for Energy FX We thank Stanford University's School of Earth, Energy, and Environmental Sciences, the Woods Institute for the Environment, and the Precourt Institute for Energy for supporting this research. The paper is a contribution to the Stanford Natural Gas Initiative. NR 23 TC 4 Z9 4 U1 7 U2 26 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2328-8930 J9 ENVIRON SCI TECH LET JI Environ. Sci. Technol. Lett. PD OCT PY 2015 VL 2 IS 10 BP 286 EP 291 DI 10.1021/acs.estlett.5b00213 PG 6 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CT6NW UT WOS:000362930700006 ER PT J AU Lin, H Lu, X Liang, LY Gu, BH AF Lin, Hui Lu, Xia Liang, Liyuan Gu, Baohua TI Thiol-Facilitated Cell Export and Desorption of Methylmercury by Anaerobic Bacteria SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LETTERS LA English DT Article ID DISSOLVED ORGANIC-MATTER; GEOBACTER-SULFURREDUCENS PCA; MERCURY METHYLATION; LIGANDS; BIOAVAILABILITY; RESISTANCE; REDUCTION; OXIDATION; CYSTEINE; SYSTEMS AB Methylmercury (MeHg) toxin, formed by anaerobic bacteria, is rapidly excreted from cells, but the mechanism of this process is unclear. We studied the factors affecting MeHg export and its distribution in cells, on cell surfaces, and in solution by two known mercury methylators, Geobacter sulfurreducens PCA and Desulfovibrio desulfuricans ND132. Thiols, such as cysteine, were found to greatly facilitate desorption and export of MeHg, particularly by PCA cells. In cysteine-free assays (4 h), less than 10% of the synthesized MeHg was found in solution and greater than 90% was associated with PCA, of which about 73% was sorbed on the cell surface and 19% remained inside the cells. In comparison, 77% of MeHg was in solution, leaving about 13% of MeHg sorbed and about 10% inside the ND 132 cells. Our results demonstrate that MeHg export is bacteria specific, time dependent, and influenced by thiols, implicating important roles of ligands, such as natural organic matter, in MeHg production and mobilization in the environment. C1 [Lin, Hui; Lu, Xia; Liang, Liyuan; Gu, Baohua] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37830 USA. [Lu, Xia] Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Peoples R China. RP Gu, BH (reprint author), Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37830 USA. EM gub1@ornl.gov RI Gu, Baohua/B-9511-2012 OI Gu, Baohua/0000-0002-7299-2956 FU Office of Biological and Environmental Research, Office of Science, U.S. Department of Energy (DOE) as part of the Mercury Science Focus Area at Oak Ridge National Laboratory; DOE [DE-AC05-00OR22725] FX We thank Dwayne Elias and Alex Jobs for reviewing the manuscript and Xiangping Yin for assistance in mercury and methylmercury analyses. This research was supported by the Office of Biological and Environmental Research, Office of Science, U.S. Department of Energy (DOE) as part of the Mercury Science Focus Area at Oak Ridge National Laboratory, which is managed by UT-Battelle LLC for the DOE under contract DE-AC05-00OR22725. NR 28 TC 3 Z9 3 U1 5 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2328-8930 J9 ENVIRON SCI TECH LET JI Environ. Sci. Technol. Lett. PD OCT PY 2015 VL 2 IS 10 BP 292 EP 296 DI 10.1021/acs.estlett.5b00209 PG 5 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CT6NW UT WOS:000362930700007 ER PT J AU Jia, DN Cathary, O Peng, JH Bi, XT Lim, CJ Sokhansanj, S Liu, YP Wang, RX Tsutsumi, A AF Jia, Dening Cathary, Oceane Peng, Jianghong Bi, Xiaotao Lim, C. Jim Sokhansanj, Shahab Liu, Yuping Wang, Ruixu Tsutsumi, Atsushi TI Fluidization and drying of biomass particles in a vibrating fluidized bed with pulsed gas flow SO FUEL PROCESSING TECHNOLOGY LA English DT Article DE Fluidized bed; Gas-solid flow; Drying; Biomass; Vibration; Pulsation ID DRYER; KINETICS; SAWDUST; QUALITY; SEEDS AB Fluidization of biomass particles in the absence of inert bed materials has been tested in a pulsed fluidized bed with vibration, with the pulsation frequency ranging from 033 to 6.67 Hz. Intermittent fluidization at 033 Hz and apparently 'normal' fluidization at 6.67 Hz with regular bubble patterns were observed. Pulsation has proven to be effective in overcoming the bridging of irregular biomass particles induced by strong inter-particle forces. The vibration is only effective when the pulsation is inadequate, either at too low a frequency or too low in amplitude. Drying of biomass has been carried out to quantify the effectiveness of gas pulsation for fluidized bed dryers and torrefiers in terms of gas-solid contact efficiency and heat and mass transfer rates. The effects of gas flow rate, bed temperature, pulsation frequency and vibration intensity on drying performance have been systematically investigated. While higher temperature and gas flow rate are favored in drying, there exists an optimal range of pulsation frequency between 0.75 Hz and 1.5 Hz where gas-solid contact is enhanced in both the constant rate drying and falling rate drying periods. (C) 2015 Elsevier B.V. All rights reserved. C1 [Jia, Dening; Peng, Jianghong; Bi, Xiaotao; Lim, C. Jim; Sokhansanj, Shahab; Wang, Ruixu] Univ British Columbia, Dept Chem & Biol Engn, Vancouver, BC V6T 1Z3, Canada. [Cathary, Oceane] Ecole Natl Super Tech Avancees, F-92120 Palaiseau, France. [Sokhansanj, Shahab] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Liu, Yuping; Tsutsumi, Atsushi] Univ Tokyo, Inst Ind Sci, Collaborat Res Ctr Energy Engn, Meguro Ku, Tokyo 1538505, Japan. RP Bi, XT (reprint author), Univ British Columbia, Dept Chem & Biol Engn, 2360 East Mall, Vancouver, BC V6T 1Z3, Canada. OI Jia, Dening/0000-0001-7515-5400 FU Natural Sciences and Engineering Research Council of Canada (NSERC) FX The authors are grateful to the Natural Sciences and Engineering Research Council of Canada (NSERC) for the financial support in the form of a Canada-Japan joint Strategic Project, Tolko Industries Ltd. for the generous donation of tested biomass samples, and Noram Engineering and Constructions for its in-kind contribution to the project. NR 44 TC 6 Z9 6 U1 7 U2 21 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-3820 EI 1873-7188 J9 FUEL PROCESS TECHNOL JI Fuel Process. Technol. PD OCT PY 2015 VL 138 BP 471 EP 482 DI 10.1016/j.fuproc.2015.06.023 PG 12 WC Chemistry, Applied; Energy & Fuels; Engineering, Chemical SC Chemistry; Energy & Fuels; Engineering GA CT6JV UT WOS:000362920200055 ER PT J AU Hirooka, Y Mazzitelli, G Mirnov, S Ono, M Shimada, M Tabares, FL AF Hirooka, Y. Mazzitelli, G. Mirnov, S. Ono, M. Shimada, M. Tabares, F. L. TI A REVIEW OF THE PRESENT STATUS AND FUTURE PROSPECTS OF THE APPLICATION OF LIQUID METALS FOR PLASMA-FACING COMPONENTS IN MAGNETIC FUSION DEVICES SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci ID LITHIUM DIVERTOR; TUNGSTEN; FIELDS AB The application of liquid metals for plasma-facing components draws increasing interest as a potential means to resolve the technical issues assciated with exhaust power and particle handling in magnetic fusion devices beyond the International Thermonuclear Reactor Experiment (ITER). However, our knowledge is extremely limited at present about the physics as well as chemistry of the interactions between liquid metals and edge plasmas in a strong magnetic field. This paper is intended to provide a review of the present status and future propects of this subject. C1 [Hirooka, Y.] Grad Univ Adv Studies, Natl Inst Fus Sci, Toki, Gifu 5095292, Japan. [Mazzitelli, G.] Assoc EURATOM ENEA Fus, Ctr Ric Frascati, I-00044 Frascati, Italy. [Mirnov, S.] TRINITI, Troitsk 142190, Moscow Reg, Russia. [Ono, M.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Shimada, M.] JAEA Int Fus Res Ctr, IFERC Obuchi, Rokkasho, Aomori, Japan. [Tabares, F. L.] As EURATOM CIEMAT, Natl Inst Fus, Madrid 28040, Spain. RP Hirooka, Y (reprint author), Grad Univ Adv Studies, Natl Inst Fus Sci, 322-6 Oroshi, Toki, Gifu 5095292, Japan. EM hirooka.yoshihiko@nifs.ac.jp FU Japanese Government JSPS [24360387, 26630475] FX This research has been supported by the Japanese Government JSPS Grants # 24360387 and #26630475. NR 28 TC 1 Z9 1 U1 1 U2 6 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 OCT PY 2015 VL 68 IS 3 BP 477 EP 483 PG 7 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CT6OX UT WOS:000362933400003 ER PT J AU Zhai, Y Loesser, G Smith, M Wang, W Udintsev, V Giacomin, T Khodak, A Johnson, D Feder, R AF Zhai, Y. Loesser, G. Smith, M. Wang, W. Udintsev, V. Giacomin, T. Khodak, A. Johnson, D. Feder, R. TI MULTIPHYSICS ENGINEERING ANALYSIS FOR ITER DIAGNOSTIC FIRST WALL AND SHIELD MODULE DESIGN SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci ID PORT PLUGS; DISRUPTIONS AB ITER diagnostic first walls (DFWs) and diagnostic shield modules (DSMs) inside the port plugs (PPs) are designed to protect diagnostic instrument and components from a harsh plasma environment and provide structural support while allowing for diagnostic access to the plasma. The design of DFWs and DSMs are driven by 1) plasma radiation and nuclear heating during normal operation 2) electromagnetic loads during plasma events and associate component structural responses. A multi-physics engineering analysis protocol for the design has been established at Princeton Plasma Physics Laboratory and it was used for the design of ITER DFWs and DSMs. The analyses were performed to address challenging design issues based on resultant stresses and deflections of the DFW-DSM-PP assembly for the main load cases. ITER Structural Design Criteria for In-Vessel Components (SDC-IC) required for design by analysis and three major issues driving the mechanical design of ITER DFWs are discussed. The general guidelines for the DSM design have been established as a result of design parametric studies. C1 [Zhai, Y.; Loesser, G.; Smith, M.; Wang, W.; Khodak, A.; Johnson, D.; Feder, R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Udintsev, V.; Giacomin, T.] ITER Org, F-13115 St Paul Les Durance, France. RP Zhai, Y (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM yzhai@pppl.gov FU US DOE [DE-AC02-09CH11466] FX This work is supported by US DOE Contract No. DE-AC02-09CH11466. NR 9 TC 1 Z9 1 U1 1 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 OCT PY 2015 VL 68 IS 3 BP 526 EP 530 DI 10.13182/FST15-103 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CT6OX UT WOS:000362933400012 ER PT J AU Zurita, MDM Thomsen, DC Smith, TF Lyth, A Preston, BL Baum, S AF Zurita, Maria de Lourdes Melo Thomsen, Dana C. Smith, Timothy F. Lyth, Anna Preston, Benjamin L. Baum, Scott TI Reframing water: Contesting H2O within the European Union SO GEOFORUM LA English DT Article DE Hydrosocial cycle; Neoliberalism; Water governance; European Union; Water Framework Directive ID HYDROSOCIAL CYCLE; RESOURCES MANAGEMENT; POLITICAL ECOLOGY; LATIN-AMERICA; FRAMEWORK; PRIVATIZATION; GOVERNANCE; SCIENCE; SOUTH; SUSTAINABILITY AB Water fulfills multiple functions and is instilled with numerous meanings: it is concurrently an economic input, an aesthetic reference, a religious symbol, a public good, a fundamental resource for public health, and a biophysical need for humans and ecosystems. Hence, water has multiple ontologies embedded within diverse social, cultural, spiritual, and political domains. For this paper, we reviewed 78 pieces of water legislation across the European Union, critically analysing the different ways in which water has been defined; subsequently we contrasted these definitions against the European Union Water Framework Directive (WFD). We argue that the act of defining water is not only a deeply social and political process, but that it often privileges specific worldviews; and that the impetus of the WFD reveals a neoliberal approach to water governance: an emphasis on water as a commercial product that should be subjected to market influences. Subsequently, we conclude that the emerging concept of the 'hydrosocial cycle,' which emphasises the inherent links between water and society, could be a useful heuristic tool to promote a broader conception of water based on diverse understandings, that challenge hegemonic definitions of water. (C) 2015 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). C1 [Zurita, Maria de Lourdes Melo; Thomsen, Dana C.; Smith, Timothy F.; Lyth, Anna] Univ Sunshine Coast, Sustainabil Res Ctr, Maroochydore 4558, Australia. [Zurita, Maria de Lourdes Melo] Macquarie Univ, Dept Geog & Environm, Sydney, NSW 2109, Australia. [Lyth, Anna] Univ Tasmania, Geog & Spatial Studies, Sch Land & Food, Hobart, Tas 7005, Australia. [Preston, Benjamin L.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA. [Baum, Scott] Griffith Univ, Urban Res Program, Brisbane, Qld 4111, Australia. RP Zurita, MDM (reprint author), Univ Sunshine Coast, Sustainabil Res Ctr, Maroochydore 4558, Australia. EM mmelozur@usc.edu.au OI Preston, Benjamin/0000-0002-7966-2386 FU "Europe and Global Challenges programme" by Compagnia di San Paolo; VolkswagenStiftung; Riksbankens Jubileumsfond FX This paper is part of the CADWAGO project (climate change adaptation and water governance: reconciling food security, renewable energy and the provision of multiple ecosystem services). CADWAGO is funded as part of the "Europe and Global Challenges programme" by Compagnia di San Paolo, VolkswagenStiftung and Riksbankens Jubileumsfond. NR 71 TC 3 Z9 3 U1 2 U2 8 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7185 EI 1872-9398 J9 GEOFORUM JI Geoforum PD OCT PY 2015 VL 65 BP 170 EP 178 DI 10.1016/j.geoforum.2015.07.022 PG 9 WC Geography SC Geography GA CT5OO UT WOS:000362859900016 ER PT J AU Philippakis, AA Azzariti, DR Beltran, S Brookes, AJ Brownstein, CA Brudno, M Brunner, HG Buske, OJ Carey, K Doll, C Dumitriu, S Dyke, SOM den Dunnen, JT Firth, HV Gibbs, RA Girdea, M Gonzalez, M Haendel, MA Hamosh, A Holm, IA Huang, L Hurles, ME Hutton, B Krier, JB Misyura, A Mungall, CJ Paschall, J Paten, B Robinson, PN Schiettecatte, F Sobreira, NL Swaminathan, GJ Taschner, PE Terry, SF Washington, NL Zuchner, S Boycott, KM Rehm, HL AF Philippakis, Anthony A. Azzariti, Danielle R. Beltran, Sergi Brookes, Anthony J. Brownstein, Catherine A. Brudno, Michael Brunner, Han G. Buske, Orion J. Carey, Knox Doll, Cassie Dumitriu, Sergiu Dyke, Stephanie O. M. den Dunnen, Johan T. Firth, Helen V. Gibbs, Richard A. Girdea, Marta Gonzalez, Michael Haendel, Melissa A. Hamosh, Ada Holm, Ingrid A. Huang, Lijia Hurles, Matthew E. Hutton, Ben Krier, Joel B. Misyura, Andriy Mungall, Christopher J. Paschall, Justin Paten, Benedict Robinson, Peter N. Schiettecatte, Francois Sobreira, Nara L. Swaminathan, Ganesh J. Taschner, Peter E. Terry, Sharon F. Washington, Nicole L. Zuechner, Stephan Boycott, Kym M. Rehm, Heidi L. TI The Matchmaker Exchange: A Platform for Rare Disease Gene Discovery SO HUMAN MUTATION LA English DT Article DE matchmaking; rare disease; genomic API; gene discovery; Matchmaker Exchange; GA4GH, IRDiRC ID IDENTIFICATION; TOOL AB There are few better examples of the need for data sharing than in the rare disease community, where patients, physicians, and researchers must search for "the needle in a haystack" to uncover rare, novel causes of disease within the genome. Impeding the pace of discovery has been the existence of many small siloed datasets within individual research or clinical laboratory databases and/or disease-specific organizations, hoping for serendipitous occasions when two distant investigators happen to learn they have a rare phenotype in common and can "match" these cases to build evidence for causality. However, serendipity has never proven to be a reliable or scalable approach in science. As such, the Matchmaker Exchange (MME) was launched to provide a robust and systematic approach to rare disease gene discovery through the creation of a federated network connecting databases of genotypes and rare phenotypes using a common application programming interface (API). The core building blocks of the MME have been defined and assembled. Three MME services have now been connected through the API and are available for community use. Additional databases that support internal matching are anticipated to join the MME network as it continues to grow. (C) 2015 Wiley Periodicals, Inc. C1 [Philippakis, Anthony A.; Rehm, Heidi L.] Harvard Univ, Broad Inst, Cambridge, MA 02138 USA. [Philippakis, Anthony A.; Rehm, Heidi L.] MIT, Cambridge, MA 02139 USA. [Philippakis, Anthony A.; Washington, Nicole L.] Brigham & Womens Hosp, Dept Cardiol, Boston, MA 02115 USA. [Philippakis, Anthony A.; Brownstein, Catherine A.; Holm, Ingrid A.; Krier, Joel B.; Rehm, Heidi L.] Harvard Univ, Sch Med, Boston, MA USA. [Azzariti, Danielle R.; Rehm, Heidi L.] Partners Lab Mol Med, Mol Med Lab, Cambridge, MA 02139 USA. [Beltran, Sergi] Ctr Nacl Anal Genom, Barcelona, Spain. [Brookes, Anthony J.] Univ Leicester, Dept Genet, Leicester LE1 7RH, Leics, England. [Brownstein, Catherine A.; Holm, Ingrid A.] Boston Childrens Hosp, Div Genet & Genom, Boston, MA USA. [Brownstein, Catherine A.; Holm, Ingrid A.] Boston Childrens Hosp, Manton Ctr Orphan Dis Res, Boston, MA USA. [Brudno, Michael; Buske, Orion J.; Girdea, Marta] Univ Toronto, Dept Comp Sci, Toronto, ON, Canada. [Brudno, Michael; Buske, Orion J.] Hosp Sick Children, Genet & Genome Biol Program, Toronto, ON M5G 1X8, Canada. [Brudno, Michael; Buske, Orion J.; Dumitriu, Sergiu; Girdea, Marta; Misyura, Andriy] Hosp Sick Children, Ctr Computat Med, Toronto, ON M5G 1X8, Canada. [Brunner, Han G.] Radboud Univ Nijmegen, Med Ctr, Dept Human Genet, NL-6500 HB Nijmegen, Netherlands. [Brunner, Han G.] Maastricht Univ, Med Ctr, Dept Clin Genet, NL-6202 AZ Maastricht, Netherlands. [Carey, Knox] Gene Cloud, Orange, CA USA. [Doll, Cassie] Google Inc, Mountain View, CA USA. [Dyke, Stephanie O. M.] McGill Univ, Fac Med, Ctr Genom & Policy, Quebec City, PQ, Canada. [den Dunnen, Johan T.; Taschner, Peter E.] Leiden Univ, Med Ctr, Human & Clin Genet, Leiden, Netherlands. [Firth, Helen V.] Cambridge Univ Hosp NHS Fdn Trust, East Anglian Med Genet Serv, Cambridge CB2 0QQ, England. [Gibbs, Richard A.] Baylor Coll Med, Human Genome Sequencing Ctr, Houston, TX 77030 USA. [Gonzalez, Michael] Genesis Project Inc, Miami, FL USA. [Haendel, Melissa A.] Oregon Hlth & Sci Univ, Dept Med Informat & Clin Epidemiol, Portland, OR 97201 USA. [Hamosh, Ada; Sobreira, Nara L.] Johns Hopkins Univ, McKusick Nathans Inst Genet Med, Baltimore, MD USA. [Huang, Lijia] Eastern Ontario Res Inst, Childrens Hosp, Ottawa, ON, Canada. [Hurles, Matthew E.; Hutton, Ben; Swaminathan, Ganesh J.] Wellcome Trust Res Labs, Wellcome Trust Sanger Inst, Hinxton CB10 1SA, England. [Krier, Joel B.] Brigham & Womens Hosp, Dept Med, Div Genet, Boston, MA 02115 USA. [Mungall, Christopher J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Paschall, Justin] Wellcome Trust Res Labs, European Bioinformat Inst, European Mol Biol Lab, Hinxton CB10 1SD, Cambs, England. [Paten, Benedict] UC Santa Cruz Genom Inst, Santa Cruz, CA USA. [Robinson, Peter N.] Charite, Inst Med Genet & Human Genet, D-13353 Berlin, Germany. [Robinson, Peter N.] Max Planck Inst Mol Genet, D-14195 Berlin, Germany. [Robinson, Peter N.] Free Univ Berlin, Dept Math & Comp Sci, Inst Bioinformat, D-14195 Berlin, Germany. [Robinson, Peter N.] Berlin Brandenburg Ctr Regenerat Therapies, D-13353 Berlin, Germany. [Schiettecatte, Francois] FS Consulting LLC, Salem, MA 01970 USA. [Swaminathan, Ganesh J.] Univ Appl Sci Leiden, Generade Ctr Expertise Genom, Leiden, Netherlands. [Terry, Sharon F.] Genet Alliance, Washington, DC USA. [Zuechner, Stephan] Univ Miami, Miller Sch Med, Dept Human Genet, Dr John T Macdonald Fdn, Miami, FL 33136 USA. [Zuechner, Stephan] Univ Miami, Miller Sch Med, John P Hussman Inst Human Genom, Miami, FL 33136 USA. [Boycott, Kym M.] Childrens Hosp Eastern Ontario, Dept Genet, Ottawa, ON K1H 8L1, Canada. [Rehm, Heidi L.] Brigham & Womens Hosp, Dept Pathol, Boston, MA 02115 USA. RP Rehm, HL (reprint author), Partners Lab Mol Med, 65 Landsdowne St, Cambridge, MA 02139 USA. EM hrehm@partners.org RI Beltran, Sergi/I-3408-2015; OI Beltran, Sergi/0000-0002-2810-3445; Swaminathan, Jawahar/0000-0002-0215-4084; Carey, William Knox/0000-0002-3249-8136; Taschner, Peter/0000-0001-9621-465X FU NIH [U41HG006834, T32GM007748, R01NS075764, 5R01NS072248, U54NS065712, U54HG006542, N01CO42400-80, HG007530, HG007690, U54HG007990, HD077671, 5R24OD011883, U54HG003273]; BioSHaRE-EU project (EC FP7) [261433]; PCORI [PPRN-1306-04899]; RobertWood Johnson Foundation [71636]; PXE International; Genome Canada; Canadian Institutes of Health Research [EP1-120608, EP2-120609]; Ontario Genomics Institute; NSERC/CIHR Collaborative Health Research Project (CHRP); Garron Family Cancer Centre and Hospital for Sick Children Foundation Student Scholarship Program; Broad Ignite Award; NCI Cloud Pilot [N01CO42400-80]; Wellcome Trust [WT098051]; Director, Office of Science; Office of Basic Energy Sciences of US Department of Energy [DE-AC02-05CH11231]; European Union Seventh Framework Programme [305444, U54 HG003273]; Canada Research Chair in Law and Medicine; Public Population Project in Genomics and Society (P3G) FX Contract grant sponsors: NIH (grants U41HG006834, T32GM007748, R01NS075764, 5R01NS072248, U54NS065712, U54HG006542, N01CO42400-80, HG007530, HG007690, U54HG007990, HD077671, 5R24OD011883, U54HG003273); BioSHaRE-EU project (EC FP7, #261433); PCORI (contract PPRN-1306-04899); RobertWood Johnson Foundation (grant 71636); PXE International; Genome Canada; Canadian Institutes of Health Research (grants EP1-120608, EP2-120609); the Ontario Genomics Institute; NSERC/CIHR Collaborative Health Research Project (CHRP); the Garron Family Cancer Centre and Hospital for Sick Children Foundation Student Scholarship Program; Broad Ignite Award; NCI Cloud Pilot (grant N01CO42400-80); Wellcome Trust (grant number WT098051); Director, Office of Science, Office of Basic Energy Sciences of the US Department of Energy (contract no. DE-AC02-05CH11231); European Union Seventh Framework Programme (FP7/2007-2013) (grant agreement no. 305444); U54 HG003273; Canada Research Chair in Law and Medicine; Public Population Project in Genomics and Society (P3G). NR 27 TC 44 Z9 44 U1 1 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1059-7794 EI 1098-1004 J9 HUM MUTAT JI Hum. Mutat. PD OCT PY 2015 VL 36 IS 10 SI SI BP 915 EP 921 DI 10.1002/humu.22858 PG 7 WC Genetics & Heredity SC Genetics & Heredity GA CT7IX UT WOS:000362989500001 PM 26295439 ER PT J AU Buske, OJ Schiettecatte, F Hutton, B Dumitriu, S Misyura, A Huang, LJ Hartley, T Girdea, M Sobreira, N Mungall, C Brudno, M AF Buske, Orion J. Schiettecatte, Francois Hutton, Benjamin Dumitriu, Sergiu Misyura, Andriy Huang, Lijia Hartley, Taila Girdea, Marta Sobreira, Nara Mungall, Chris Brudno, Michael TI The Matchmaker Exchange API: Automating Patient Matching Through the Exchange of Structured Phenotypic and Genotypic Profiles SO HUMAN MUTATION LA English DT Article DE patient matchmaking; genomic API; rare disease; GA4GH; HPO; Matchmaker Exchange ID ONTOLOGY; PROJECT; DISEASE AB Despite the increasing prevalence of clinical sequencing, the difficulty of identifying additional affected families is a key obstacle to solving many rare diseases. There may only be a handful of similar patients worldwide, and their data may be stored in diverse clinical and research databases. Computational methods are necessary to enable finding similar patients across the growing number of patient repositories and registries. We present the Matchmaker Exchange Application Programming Interface (MME API), a protocol and data format for exchanging phenotype and genotype profiles to enable matchmaking among patient databases, facilitate the identification of additional cohorts, and increase the rate with which rare diseases can be researched and diagnosed. We designed the API to be straightforward and flexible in order to simplify its adoption on a large number of data types and workflows. We also provide a public test data set, curated from the literature, to facilitate implementation of the API and development of new matching algorithms. The initial version of the API has been successfully implemented by three members of the Matchmaker Exchange and was immediately able to reproduce previously identified matches and generate several new leads currently being validated. The API is available at https://github.com/ga4gh/mme-apis. (C) 2015 Wiley Periodicals, Inc. C1 [Buske, Orion J.; Brudno, Michael] Hosp Sick Children, Genet & Genome Biol Program, Toronto, ON M5G 1X8, Canada. [Buske, Orion J.; Girdea, Marta; Brudno, Michael] Univ Toronto, Dept Comp Sci, Toronto, ON, Canada. [Buske, Orion J.; Dumitriu, Sergiu; Misyura, Andriy; Girdea, Marta; Brudno, Michael] Hosp Sick Children, Ctr Computat Med, Toronto, ON M5G 1X8, Canada. [Schiettecatte, Francois] FS Consulting LLC, Salem, MA USA. [Hutton, Benjamin] Wellcome Trust Sanger Inst, Cambridge, England. [Huang, Lijia; Hartley, Taila] Childrens Hosp Eastern Ontario, Res Inst, Ottawa, ON K1H 8L1, Canada. [Sobreira, Nara] Johns Hopkins Univ, Sch Med, McKusick Nathans Inst Genet Med, Baltimore, MD USA. [Mungall, Chris] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. RP Buske, OJ (reprint author), Hosp Sick Children, Genet & Genome Biol Program, 555 Univ Ave, Toronto, ON M5G 1X8, Canada. EM api@matchmakerexchange.org FU International Rare Disease Research Consortium (IRDiRC); Global Alliance for Genomics and Health (GA4GH); Clinical Genome Resource (ClinGen); National Human Genome Research Institute [1U54HG006542]; Genome Canada; Canadian Institutes for Health Research through Large Scale Advanced Research (LSARP); Bioinformatics/Computational Biology (BCB) Programs; Garron Family Cancer Centre and Hospital for Sick Children Foundation FX We are grateful to all member of the Matchmaker Exchange working group for steering our effort, as well as to the leadership of the International Rare Disease Research Consortium (IRDiRC), the Global Alliance for Genomics and Health (GA4GH), and the Clinical Genome Resource (ClinGen) for supporting the MME project. The development of the MME API was supported by funding from the National Human Genome Research Institute (1U54HG006542) as well as Genome Canada and the Canadian Institutes for Health Research through the Large Scale Advanced Research (LSARP) and Bioinformatics/Computational Biology (BCB) Programs. OB was supported by the Garron Family Cancer Centre and Hospital for Sick Children Foundation Student Scholarship Program. NR 9 TC 7 Z9 7 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1059-7794 EI 1098-1004 J9 HUM MUTAT JI Hum. Mutat. PD OCT PY 2015 VL 36 IS 10 SI SI BP 922 EP 927 DI 10.1002/humu.22850 PG 6 WC Genetics & Heredity SC Genetics & Heredity GA CT7IX UT WOS:000362989500002 PM 26255989 ER PT J AU Buske, OJ Girdea, M Dumitriu, S Gallinger, B Hartley, T Trang, H Misyura, A Friedman, T Beaulieu, C Bone, WP Links, AE Washington, NL Haendel, MA Robinson, PN Boerkoel, CF Adams, D Gahl, WA Boycott, KM Brudno, M AF Buske, Orion J. Girdea, Marta Dumitriu, Sergiu Gallinger, Bailey Hartley, Taila Trang, Heather Misyura, Andriy Friedman, Tal Beaulieu, Chandree Bone, William P. Links, Amanda E. Washington, Nicole L. Haendel, Melissa A. Robinson, Peter N. Boerkoel, Cornelius F. Adams, David Gahl, William A. Boycott, Kym M. Brudno, Michael TI PhenomeCentral: A Portal for Phenotypic and Genotypic Matchmaking of Patients with Rare Genetic Diseases SO HUMAN MUTATION LA English DT Article DE deep phenotyping; HPO; patient matchmaking; semantic similarity; Matchmaker Exchange ID SEMANTIC SIMILARITY; DISORDERS; DISCOVERY; ONTOLOGY; EXCHANGE; ACCURATE; SEARCHES; PROJECT; BIOLOGY; TOOL AB The discovery of disease-causing mutations typically requires confirmation of the variant or gene in multiple unrelated individuals, and a large number of rare genetic diseases remain unsolved due to difficulty identifying second families. To enable the secure sharing of case records by clinicians and rare disease scientists, we have developed the PhenomeCentral portal (https://phenomecentral.org). Each record includes a phenotypic description and relevant genetic information (exome or candidate genes). PhenomeCentral identifies similar patients in the database based on semantic similarity between clinical features, automatically prioritized genes from whole-exome data, and candidate genes entered by the users, enabling both hypothesis-free and hypothesis-driven matchmaking. Users can then contact other submitters to follow up on promising matches. PhenomeCentral incorporates data for over 1,000 patients with rare genetic diseases, contributed by the FORGE and Care4Rare Canada projects, the US NIH Undiagnosed Diseases Program, the EU Neuromics and ANDDIrare projects, as well as numerous independent clinicians and scientists. Though the majority of these records have associated exome data, most lack a molecular diagnosis. PhenomeCentral has already been used to identify causative mutations for several patients, and its ability to find matching patients and diagnose these diseases will grow with each additional patient that is entered. (C) 2015 Wiley Periodicals, Inc. C1 [Buske, Orion J.; Girdea, Marta; Friedman, Tal; Brudno, Michael] Univ Toronto, Dept Comp Sci, Toronto, ON, Canada. [Buske, Orion J.; Girdea, Marta; Brudno, Michael] Hosp Sick Children, Genet & Genome Biol Program, Toronto, ON M5G 1X8, Canada. [Buske, Orion J.; Girdea, Marta; Dumitriu, Sergiu; Gallinger, Bailey; Trang, Heather; Misyura, Andriy; Brudno, Michael] Hosp Sick Children, Ctr Computat Med, Toronto, ON M5G 1X8, Canada. [Gallinger, Bailey; Trang, Heather] Hosp Sick Children, Div Clin & Metab Genet, Toronto, ON M5G 1X8, Canada. [Hartley, Taila; Beaulieu, Chandree; Boycott, Kym M.] Childrens Hosp Eastern Ontario, Res Inst, Ottawa, ON K1H 8L1, Canada. [Bone, William P.; Links, Amanda E.; Boerkoel, Cornelius F.; Adams, David; Gahl, William A.] NIH, Undiagnosed Dis Program, Common Fund, Off Director, Bethesda, MD 20892 USA. [Washington, Nicole L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Haendel, Melissa A.] Oregon Hlth & Sci Univ, Dept Med Informat & Clin Epidemiol, Portland, OR 97201 USA. [Robinson, Peter N.] Charite, Inst Med Genet & Human Genet, D-13353 Berlin, Germany. RP Brudno, M (reprint author), 10 Kings Coll Rd,SF3304, Toronto, ON M5S 3G4, Canada. EM brudno@cs.toronto.edu FU Genome Canada; Canadian Institutes of Health Research; Ontario Genomics Institute; Ontario Research Fund; Genome Quebec; Children's Hospital of Eastern Ontario Foundation; Hospital for Sick Children; NSERC/CIHR Collaborative Health Research Project (CHRP); Garron Family Cancer Centre and Hospital for Sick Children Foundation Student Scholarship Program; NSERC Undergraduate Student Research Award FX Contract grant sponsors: Care4Rare Canada Consortium funded by Genome Canada; Canadian Institutes of Health Research; Ontario Genomics Institute; Ontario Research Fund; Genome Quebec; Children's Hospital of Eastern Ontario Foundation; Hospital for Sick Children; NSERC/CIHR Collaborative Health Research Project (CHRP); Garron Family Cancer Centre and Hospital for Sick Children Foundation Student Scholarship Program; NSERC Undergraduate Student Research Award. NR 31 TC 16 Z9 16 U1 0 U2 4 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1059-7794 EI 1098-1004 J9 HUM MUTAT JI Hum. Mutat. PD OCT PY 2015 VL 36 IS 10 SI SI BP 931 EP 940 DI 10.1002/humu.22851 PG 10 WC Genetics & Heredity SC Genetics & Heredity GA CT7IX UT WOS:000362989500003 PM 26251998 ER PT J AU Mungall, CJ Washington, NL Nguyen-Xuan, J Condit, C Smedley, D Kohler, S Groza, T Shefchek, K Hochheiser, H Robinson, PN Lewis, SE Haendel, MA AF Mungall, Christopher J. Washington, Nicole L. Nguyen-Xuan, Jeremy Condit, Christopher Smedley, Damian Koehler, Sebastian Groza, Tudor Shefchek, Kent Hochheiser, Harry Robinson, Peter N. Lewis, Suzanna E. Haendel, Melissa A. TI Use of Model Organism and Disease Databases to Support Matchmaking for Human Disease Gene Discovery SO HUMAN MUTATION LA English DT Article DE rare disease; informatics; ontology; phenotype; model systems; Matchmaker Exchange ID HUMAN PHENOTYPE ONTOLOGY; MOUSE; PROJECT; BIOLOGY; ACCESS; UBERON AB The Matchmaker Exchange application programming interface (API) allows searching a patient's genotypic or phenotypic profiles across clinical sites, for the purposes of cohort discovery and variant disease causal validation. This API can be used not only to search for matching patients, but also to match against public disease and model organism data. This public disease data enable matching known diseases and variant-phenotype associations using phenotype semantic similarity algorithms developed by the Monarch Initiative. The model data can provide additional evidence to aid diagnosis, suggest relevant models for disease mechanism and treatment exploration, and identify collaborators across the translational divide. The Monarch Initiative provides an implementation of this API for searching multiple integrated sources of data that contextualize the knowledge about any given patient or patient family into the greater biomedical knowledge landscape. While this corpus of data can aid diagnosis, it is also the beginning of research to improve understanding of rare human diseases. (C) 2015 Wiley Periodicals, Inc. C1 [Mungall, Christopher J.; Washington, Nicole L.; Nguyen-Xuan, Jeremy; Lewis, Suzanna E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Condit, Christopher] Univ Calif San Diego, San Diego Supercomp Ctr, La Jolla, CA USA. [Smedley, Damian] Wellcome Trust Sanger Inst, Mouse Informat Grp, Hinxton, England. [Koehler, Sebastian; Robinson, Peter N.] Charite, Inst Med & Human Genet, D-13353 Berlin, Germany. [Groza, Tudor] Garvan Inst Med Res, Kinghorn Ctr Clin Genom, Sydney, NSW, Australia. [Shefchek, Kent; Haendel, Melissa A.] Oregon Hlth & Sci Univ, Dept Biomed Informat & Clin Epidemiol, Portland, OR 97201 USA. [Hochheiser, Harry] Univ Pittsburgh, Dept Biomed Informat, Pittsburgh, PA USA. RP Mungall, CJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. EM cjmungall@lbl.gov OI Kohler, Sebastian/0000-0002-5316-1399; Lewis, Suzanna/0000-0002-8343-612X FU NIH [R24OD011883]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX Contract grant sponsors: NIH (R24OD011883); Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy (contract no. DE-AC02-05CH11231). NR 28 TC 15 Z9 15 U1 0 U2 6 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1059-7794 EI 1098-1004 J9 HUM MUTAT JI Hum. Mutat. PD OCT PY 2015 VL 36 IS 10 SI SI BP 979 EP 984 DI 10.1002/humu.22857 PG 6 WC Genetics & Heredity SC Genetics & Heredity GA CT7IX UT WOS:000362989500009 PM 26269093 ER PT J AU Chou, JCY Lai, TH Kim, J Rotem, D AF Chou, Jerry Chi-Yuan Lai, Ting-Hsuan Kim, Jinoh Rotem, Doron TI Exploiting Replication for Energy-Aware Scheduling in Disk Storage Systems SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE Energy-aware systems; storage management; scheduling ID MANAGEMENT AB This paper deals with the problem of scheduling requests on disks for minimizing energy consumption. We first analyze several versions of the energy-aware disk scheduling problem based on assumptions on the arrival pattern of the requests. We show that the corresponding optimization problems are NP-complete. Then both optimal and heuristic scheduling algorithms are proposed to maximize the energy saving of a storage system. We evaluate our approach using multiple realistic I/O traces, disk simulator and energy model. The results show that we significantly reduce energy consumption up to 55 percent and achieve fewer disk spin-up/down operations and shorter request response time as compared to other approaches. Since our approach attempts to dynamically assign each request to an energy optimized location, it can also benefit from other traditional static or semi-static solutions that rely on data placement or migration. Finally, we show that a write offloading technique can also be adapted into our solution to minimize the impact from write re quests in terms of energy consumption and request response time. C1 [Chou, Jerry Chi-Yuan; Lai, Ting-Hsuan] Natl Tsing Hua Univ, Dept Comp Sci, Hsinchu 30043, Taiwan. [Kim, Jinoh] Texas A&M Univ Commerce, Dept Comp Sci, Commerce, TX USA. [Rotem, Doron] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Sci Data Management Grp, Berkeley, CA 94720 USA. RP Chou, JCY (reprint author), Natl Tsing Hua Univ, Dept Comp Sci, Hsinchu 30043, Taiwan. EM jchou@lsalab.cs.nthu.edu.tw; danlai@lsalab.cs.nthu.edu.tw; jinoh.kim@tamuc.edu; d_rotem@lbl.gov NR 29 TC 0 Z9 0 U1 1 U2 1 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD OCT PY 2015 VL 26 IS 10 BP 2734 EP 2749 DI 10.1109/TPDS.2014.2359011 PG 16 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA CT4QJ UT WOS:000362791400010 ER PT J AU Wu, S Chen, HB Di, S Zhou, BB Xie, ZJ Jin, H Shi, XH AF Wu, Song Chen, Haibao Di, Sheng Zhou, Bingbing Xie, Zhenjiang Jin, Hai Shi, Xuanhua TI Synchronization-Aware Scheduling for Virtual Clusters in Cloud SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE Virtualization; virtual cluster; synchronization; scheduling; cloud computing AB Due to high flexibility and cost-effectiveness, cloud computing is increasingly being explored as an alternative to local clusters by academic and commercial users. Recent research already confirmed the feasibility of running tightly-coupled parallel applications with virtual clusters. However, such types of applications suffer from significant performance degradation, especially as the overcommitment is common in cloud. That is, the number of executable Virtual CPUs (VCPUs) is often larger than that of available Physical CPUs (PCPUs) in the system. The performance degradation is mainly due to the fact that the current virtual machine monitors (VMMs) are unaware of the synchronization requirements of the VMs which are running parallel applications. In this paper, There are two key contributions. (1) We propose an autonomous synchronization-aware VM scheduling (SVS) algorithm, which can effectively mitigate the performance degradation of tightly-coupled parallel applications running atop them in overcommitted situation. (2) We integrate the SVS algorithm into Xen VMM scheduler, and rigorously implement a prototype. We evaluate our design on a real cluster environment with NPB benchmark and real-world trace. Experiments show that our solution attains better performance for tightly-coupled parallel applications than the state-of-the-art approaches like Xen's Credit scheduler, balance scheduling, and hybrid scheduling. C1 [Wu, Song; Chen, Haibao; Xie, Zhenjiang; Jin, Hai; Shi, Xuanhua] Huazhong Univ Sci & Technol, Sch Comp Sci & Technol, Serv Comp Technol & Syst Lab, Cluster & Grid Comp Lab, Wuhan 430074, Peoples R China. [Di, Sheng] Argonne Natl Lab, Lemont, IL USA. [Di, Sheng] INRIA, Grenoble, France. [Zhou, Bingbing] Univ Sydney, Sydney, NSW 2006, Australia. RP Wu, S (reprint author), Huazhong Univ Sci & Technol, Sch Comp Sci & Technol, Serv Comp Technol & Syst Lab, Cluster & Grid Comp Lab, Wuhan 430074, Peoples R China. EM wusong@hust.edu.cn; chenhaibao@hust.edu.cn; sheng.di@inria.fr; bing.zhou@sydney.edu.au; xiezhenjiang@hust.edu.cn; hjin@hust.edu.cn; xhshi@hust.edu.cn FU National Science Foundation of China [61232008, 61472151]; National 863 Hi-Tech Research and Development Program [2013AA01A213]; Chinese Universities Scientific Fund [2013TS094]; Research Fund for the Doctoral Program of MOE [20110142130005]; U.S. Department of Energy, Office of Science [DE-AC02-06CH11357] FX The authors thank the anonymous reviewers for their insightful comments and suggestions. This work was supported by National Science Foundation of China under grant No. 61232008 and No. 61472151, National 863 Hi-Tech Research and Development Program under grant No. 2013AA01A213, Chinese Universities Scientific Fund under grant No. 2013TS094, Research Fund for the Doctoral Program of MOE under grant No. 20110142130005. This work was also supported by the U.S. Department of Energy, Office of Science, under Contract DE-AC02-06CH11357. NR 33 TC 2 Z9 2 U1 1 U2 12 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1045-9219 EI 1558-2183 J9 IEEE T PARALL DISTR JI IEEE Trans. Parallel Distrib. Syst. PD OCT PY 2015 VL 26 IS 10 BP 2890 EP 2902 DI 10.1109/TPDS.2014.2359017 PG 13 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA CT4QJ UT WOS:000362791400021 ER PT J AU Hult, EL Willem, H Price, PN Hotchi, T Russell, ML Singer, BC AF Hult, E. L. Willem, H. Price, P. N. Hotchi, T. Russell, M. L. Singer, B. C. TI Formaldehyde and acetaldehyde exposure mitigation in US residences: in-home measurements of ventilation control and source control SO INDOOR AIR LA English DT Article DE Formaldehyde; Acetaldehyde; Indoor air quality; LEED; Indoor airPLUS; VOC ID BUILDING-MATERIALS; EMISSION RATES; AIR; TEMPERATURE; MODEL; POLLUTANTS; PRODUCTS; HUMIDITY; IMPACT; BOARD AB Measurements were taken in new US residences to assess the extent to which ventilation and source control can mitigate formaldehyde exposure. Increasing ventilation consistently lowered indoor formaldehyde concentrations. However, at a reference air exchange rate of 0.35 h(-1), increasing ventilation was up to 60% less effective than would be predicted if the emission rate were constant. This is consistent with formaldehyde emission rates decreasing as air concentrations increase, as observed in chamber studies. In contrast, measurements suggest acetaldehyde emission was independent of ventilation rate. To evaluate the effectiveness of source control, formaldehyde concentrations were measured in Leadership in Energy and Environmental Design (LEED)-certified/Indoor airPLUS homes constructed with materials certified to have low emission rates of volatile organic compounds (VOC). At a reference air exchange rate of 0.35 h(-1), and adjusting for home age, temperature and relative humidity, formaldehyde concentrations in homes built with low-VOC materials were 42% lower on average than in reference new homes with conventional building materials. Without adjustment, concentrations were 27% lower in the low-VOC homes. The mean and standard deviation of formaldehyde concentration was 33 mu g/m(3) and 22 mu g/m(3) for low-VOC homes and 45 mu g/m(3) and 30 mu g/m(3) for conventional. C1 [Hult, E. L.; Willem, H.; Price, P. N.; Hotchi, T.; Russell, M. L.; Singer, B. C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Hult, EL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, 1 Cyclotron Rd Mail Stop 90R3074, Berkeley, CA 94720 USA. EM hult@alum.mit.edu FU Building America Program under the Assistant Secretary for Energy Efficiency and Renewable Energy, Building Technologies Program, of the US Department of Energy [DE-AC02-05CH11231]; US Dept. of Housing and Urban Development Office of Healthy Homes and Lead Hazard Control [I-PHI-01070]; US Environmental Protection Agency Indoor Environments Division [DW-89-92322201-0]; California Energy Commission [500-08-061] FX This work was supported by the Building America Program under the Assistant Secretary for Energy Efficiency and Renewable Energy, Building Technologies Program, of the US Department of Energy, under Contract No. DE-AC02-05CH11231; by the US Dept. of Housing and Urban Development Office of Healthy Homes and Lead Hazard Control through Interagency Agreement I-PHI-01070; by the US Environmental Protection Agency Indoor Environments Division through Interagency Agreement DW-89-92322201-0; and by the California Energy Commission through Contract 500-08-061. NR 44 TC 5 Z9 5 U1 7 U2 27 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0905-6947 EI 1600-0668 J9 INDOOR AIR JI Indoor Air PD OCT PY 2015 VL 25 IS 5 BP 523 EP 535 DI 10.1111/ina.12160 PG 13 WC Construction & Building Technology; Engineering, Environmental; Public, Environmental & Occupational Health SC Construction & Building Technology; Engineering; Public, Environmental & Occupational Health GA CT5KH UT WOS:000362848000007 PM 25252109 ER PT J AU Schreiber, S Landau, SM Fero, A Schreiber, F Jagust, WJ AF Schreiber, Stefanie Landau, Susan M. Fero, Allison Schreiber, Frank Jagust, William J. CA Alzheimer's Dis Neuroimaging Initi TI Comparison of Visual and Quantitative Florbetapir F 18 Positron Emission Tomography Analysis in Predicting Mild Cognitive Impairment Outcomes SO JAMA NEUROLOGY LA English DT Article ID ALZHEIMERS-DISEASE; AMYLOID-BETA; PIB-PET; A-BETA; BIOMARKERS; MULTICENTER; DECLINE; CONCORDANCE; DEPOSITION; CONVERSION AB IMPORTANCE The applicability of beta-amyloid peptide (A beta) positron emission tomography (PET) as a biomarker in clinical settings to aid in selection of individuals at preclinical and prodromal Alzheimer disease (AD) will depend on the practicality of PET image analysis. In this context, visual-based A beta PET assessment seems to be the most feasible approach. OBJECTIVES To determine the agreement between visual and quantitative A beta PET analysis and to assess the ability of both techniques to predict conversion from mild cognitive impairment (MCI) to AD. DESIGN, SETTING, AND PARTICIPANTS A longitudinal study was conducted among the Alzheimer's Disease Neuroimaging Initiative (ADNI) sites in the United States and Canada during a 1.6-year mean follow-up period. The study was performed from September 21, 2010, to August 11, 2014; data analysis was conducted from September 21, 2014, to May 26, 2015. Participants included 401 individuals with MCI receiving care at a specialty clinic (219 [54.6%] men; mean [SD] age, 71.6 [7.5] years; 16.2 [2.7] years of education). All participants were studied with florbetapir F 18 [F-18] PET. The standardized uptake value ratio (SUVR) positivity threshold was 1.11, and one reader rated all images, with a subset of 125 scans rated by a second reader. MAIN OUTCOMES AND MEASURES Sensitivity and specificity of positive and negative [F-18] florbetapir PET categorization, which was estimated with cerebrospinal fluid A beta 1-42 as the reference standard. Risk for conversion to AD was assessed using Cox proportional hazards regression models. RESULTS The frequency of A beta positivity was 48.9%(196 patients; visual analysis), 55.1%(221 patients; SUVR), and 64.8%(166 patients; cerebrospinal fluid), yielding substantial agreement between visual and SUVR data (kappa = 0.74) and between all methods (Fleiss kappa = 0.71). For approximately 10% of the 401 participants in whom visual and SUVR data disagreed, interrater reliability was moderate (kappa = 0.44), but it was very high if visual and quantitative results agreed (kappa = 0.92). Visual analysis had a lower sensitivity (79% vs 85%) but higher specificity (96% vs 90%), respectively, compared with SUVR. The conversion rate was 15.2% within a mean of 1.6 years, and a positive [F-18] florbetapir baseline scan was associated with a 6.91-fold (SUVR) or 11.38-fold (visual) greater hazard for AD conversion, which changed only modestly after covariate adjustment for apolipoprotein epsilon 4, concurrent fludeoxyglucose F 18 PET scan, and baseline cognitive status. CONCLUSIONS AND RELEVANCE Visual and SUVR A beta PET analysis may be equivalently used to determine A beta status for individuals with MCI participating in clinical trials, and both approaches add significant value for clinical course prognostication. C1 [Schreiber, Stefanie; Landau, Susan M.; Fero, Allison; Jagust, William J.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Schreiber, Stefanie] Univ Magdeburg, Dept Neurol, D-39106 Magdeburg, Germany. [Schreiber, Stefanie] German Ctr Neurodegenerat Dis, Magdeburg, Germany. [Landau, Susan M.; Fero, Allison; Jagust, William J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Schreiber, Frank] Tech Univ Carolo Wilhelmina Braunschweig, Inst Control Engn, D-38106 Braunschweig, Germany. RP Schreiber, S (reprint author), Univ Calif Berkeley, Helen Wills Neurosci Inst, 132 Barker Hall,Mail Code 3190, Berkeley, CA 94720 USA. EM stefanie.schreiber@med.ovgu.de OI Preda, Adrian /0000-0003-3373-2438 FU Alzheimer's Disease Neuroimaging Initiative (ADNI) (National Institutes of Health) [U01 AG024904]; Department of Defense ADNI [W81XWH-12-2-0012]; National Institute on Aging; National Institute of Biomedical Imaging and Bioengineering; Alzheimer's Association; Alzheimer's Drug Discovery Foundation; Araclon Biotech; BioClinica Inc; Biogen Idec Inc; Bristol-Myers Squibb Company; Eisai Inc; Elan Pharmaceuticals Inc; Eli Lilly and Company; EuroImmun; F. Hoffmann-La Roche Ltd; Canadian Institutes of Health Research; German Research Foundation [SCHR 1418/3-1] FX Data collection and sharing for this project was funded by the Alzheimer's Disease Neuroimaging Initiative (ADNI) (National Institutes of Health grant U01 AG024904) and Department of Defense ADNI (award number W81XWH-12-2-0012). ADNI is funded by the National Institute on Aging and the National Institute of Biomedical Imaging and Bioengineering and through generous contributions from the following organizations: Alzheimer's Association, Alzheimer's Drug Discovery Foundation, Araclon Biotech, BioClinica Inc, Biogen Idec Inc, Bristol-Myers Squibb Company, Eisai Inc, Elan Pharmaceuticals Inc, Eli Lilly and Company, EuroImmun, F. Hoffmann-La Roche Ltd and its affiliated company Genentech Inc, Fujirebio, GE Healthcare, IXICO Ltd, Janssen Alzheimer Immunotherapy Research & Development LLC, Johnson & Johnson Pharmaceutical Research & Development LLC, Medpace Inc, Merck & Co Inc, Meso Scale Diagnostics LLC, NeuroRx Research, Neurotrack Technologies, Novartis Pharmaceuticals Corporation, Pfizer Inc, Piramal Imaging, Servier, Synarc Inc, and Takeda Pharmaceutical Company. The Canadian Institutes of Health Research is providing funds to support ADNI clinical sites in Canada. Private sector contributions are facilitated by the Foundation for the National Institutes of Health (http://www.fnih.org). The grantee organization is the Northern California Institute for Research and Education, and the study is coordinated by the Alzheimer's Disease Cooperative Study at the University of California, San Diego. ADNI data are disseminated by the Laboratory for Neuro Imaging at the University of Southern California. This research was also supported by the German Research Foundation grant SCHR 1418/3-1. NR 38 TC 4 Z9 5 U1 0 U2 7 PU AMER MEDICAL ASSOC PI CHICAGO PA 330 N WABASH AVE, STE 39300, CHICAGO, IL 60611-5885 USA SN 2168-6149 EI 2168-6157 J9 JAMA NEUROL JI JAMA Neurol. PD OCT PY 2015 VL 72 IS 10 BP 1183 EP 1190 DI 10.1001/jamaneurol.2015.1633 PG 8 WC Clinical Neurology SC Neurosciences & Neurology GA CT6ZQ UT WOS:000362963000015 PM 26280102 ER PT J AU Chatterjee, S Campbell, EL Neiner, D Pence, NK Robinson, TA Levitskaia, TG AF Chatterjee, Sayandev Campbell, Emily L. Neiner, Doinita Pence, Natasha K. Robinson, Troy A. Levitskaia, Tatiana G. TI Aqueous Binary Lanthanide(III) Nitrate Ln(NO3)(3) Electrolytes Revisited: Extended Pitzer and Bromley Treatments SO JOURNAL OF CHEMICAL AND ENGINEERING DATA LA English DT Article ID MEAN SPHERICAL APPROXIMATION; RARE-EARTH CHLORIDES; ISOPIESTIC DETERMINATION; ACTIVITY-COEFFICIENTS; THERMODYNAMIC PROPERTIES; OSMOTIC COEFFICIENTS; 25-DEGREES-C; MODEL; REPRESENTATION; EQUATIONS AB To date, only limited thermodynamic models describing activity coefficients of the aqueous solutions of lanthanide ions are available. This work expands the existing experimental osmotic coefficient data obtained by classical isopiestic technique for the aqueous binary trivalent lanthanide nitrate Ln(NO3)(3) solutions using a combination of water activity and vapor pressure osmometry measurements. The combined osmotic coefficient database for each aqueous lanthanide nitrate at 25 degrees C, consisting of literature available data as well as data obtained in this work, was used to test the validity of Pitzer and Bromley thermodynamic models for the accurate prediction of mean molal activity coefficients of the Ln(NO3)(3) solutions in wide concentration ranges. The new and improved Pitzer and Bromley parameters were calculated. It was established that the Ln(NO3)(3) activity coefficients in the solutions with ionic strength up to 12 mol kg(-1) can be estimated by both Pitzer and single-parameter Bromley models, even though the latter provides for more accurate prediction, particularly in the lower ionic strength regime (up to 6 mol kg(-1)). On the other hand, for the concentrated solutions, the extended three-parameter Bromley model can be employed to predict the Ln(NO3)(3) activity coefficients with remarkable accuracy. The accuracy of the extended Bromley model in predicting the activity coefficients was greater than similar to 95 % and similar to 90 % for all solutions with the ionic strength up to 12 mol kg(-1) and 20 mol kg(-1), respectively. This is the first time that the activity coefficients for concentrated lanthanide solutions have been predicted with such a remarkable accuracy. C1 [Chatterjee, Sayandev; Campbell, Emily L.; Neiner, Doinita; Pence, Natasha K.; Robinson, Troy A.; Levitskaia, Tatiana G.] Pacific NW Natl Lab, Richland, WA 99354 USA. RP Levitskaia, TG (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA. EM Tatiana.Levistkaia@pnnl.gov OI Chatterjee, Sayandev/0000-0003-2218-5635 FU Separations and Waste Forms Campaign within the U.S. Department of Energy's Fuel Cycle Research and Development Program; U.S. Department of Energy [DE-AC05-76RL01830] FX This research was supported by the Separations and Waste Forms Campaign within the U.S. Department of Energy's Fuel Cycle Research and Development Program and conducted at the Pacific Northwest National Laboratory, operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830. NR 41 TC 3 Z9 3 U1 2 U2 11 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0021-9568 J9 J CHEM ENG DATA JI J. Chem. Eng. Data PD OCT PY 2015 VL 60 IS 10 BP 2974 EP 2988 DI 10.1021/acs.jced.5b00392 PG 15 WC Thermodynamics; Chemistry, Multidisciplinary; Engineering, Chemical SC Thermodynamics; Chemistry; Engineering GA CT3IV UT WOS:000362701300018 ER PT J AU Goldman, N Fried, LE Koziol, L AF Goldman, Nir Fried, Laurence E. Koziol, Lucas TI Using Force-Matched Potentials To Improve the Accuracy of Density Functional Tight Binding for Reactive Conditions SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID INITIO MOLECULAR-DYNAMICS; GENERALIZED GRADIENT APPROXIMATION; EXTREME THERMODYNAMIC CONDITIONS; AUGMENTED-WAVE METHOD; EXTENDED BASIS-SET; 3-BODY REPULSION; CARBON; MODEL; DFTB; PSEUDOPOTENTIALS AB We show that force matching can be used to determine accurate empirical repulsive energies for the density functional tight binding method (DFTB) for chemical reactivity in condensed phases. Our approach yields improved results over previous parametrizations for molten liquid carbon and a phenolic polymer under combustion conditions. The method we present here allows for predictions of chemical properties over longer time periods than accessible via Kohn-Sham density functional theory while retaining its accuracy. C1 [Goldman, Nir; Fried, Laurence E.; Koziol, Lucas] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. RP Goldman, N (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. EM ngoldman@llnl.gov FU U.S. Department of Energy 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 34 TC 1 Z9 1 U1 8 U2 17 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD OCT PY 2015 VL 11 IS 10 BP 4530 EP 4535 DI 10.1021/acs.jctc.5b00742 PG 6 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA CT6KK UT WOS:000362921700002 PM 26574245 ER PT J AU Mniszewski, SM Cawkwell, MJ Wall, ME Mohd-Yusof, J Bock, N Germann, TC Niklasson, AMN AF Mniszewski, S. M. Cawkwell, M. J. Wall, M. E. Mohd-Yusof, J. Bock, N. Germann, T. C. Niklasson, A. M. N. TI Efficient Parallel Linear Scaling Construction of the Density Matrix for Born-Oppenheimer Molecular Dynamics SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID ELECTRONIC-STRUCTURE CALCULATIONS; TIGHT-BINDING METHOD; CONSISTENT-FIELD THEORY; FUNCTIONAL THEORY; PURIFICATION; MULTIPLICATION; IMPLEMENTATION; SIMULATIONS; EXPANSIONS; PROTEIN AB We present an algorithm for the calculation of the density matrix that for insulators scales linearly with system size and parallelizes efficiently on multicore, shared memory platforms with small and controllable numerical errors. The algorithm is based on an implementation of the second-order spectral projection (SP2) algorithm [Niklasson, A. M. N. Phys. Rev. B 2002, 66, 155115] in sparse matrix algebra with the ELLPACK-R data format. We illustrate the performance of the algorithm within self-consistent tight binding theory by total energy calculations of gas phase poly(ethylene) molecules and periodic liquid water systems containing up to 15,000 atoms on up to 16 CPU cores. We consider algorithm-specific performance aspects, such as local vs nonlocal memory access and the degree of matrix sparsity. Comparisons to sparse matrix algebra implementations using off-the-shelf libraries on multicore CPUs, graphics processing units (GPUs), and the Intel many integrated core (MIC) architecture are also presented. The accuracy and stability of the algorithm are illustrated with long duration Born Oppenheimer molecular dynamics simulations of 1000 water molecules and a 303 atom Trp cage protein solvated by 2682 water molecules. C1 [Mniszewski, S. M.; Wall, M. E.; Mohd-Yusof, J.] Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Los Alamos, NM 87545 USA. [Cawkwell, M. J.; Bock, N.; Germann, T. C.; Niklasson, A. M. N.] Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA. RP Mniszewski, SM (reprint author), Los Alamos Natl Lab, Comp Computat & Stat Sci Div, POB 1663, Los Alamos, NM 87545 USA. EM smm@lanl.gov; cawkwell@lanl.gov; amn@lanl.gov OI Alexandrov, Ludmil/0000-0003-3596-4515; Mohd Yusof, Jamaludin/0000-0002-9844-689X; Mniszewski, Susan/0000-0002-0077-0537; Germann, Timothy/0000-0002-6813-238X; Cawkwell, Marc/0000-0002-8919-3368 FU Laboratory Directed Research and Development (LDRD) program of Los Alamos National Laboratory; Department of Energy [DE-AC52-06NA25396] FX This work was supported by the Laboratory Directed Research and Development (LDRD) program of Los Alamos National Laboratory. This research used resources provided by the Los Alamos National Laboratory Institutional Computing Program, which is supported by the U.S. Department of Energy National Nuclear Security Administration. This research has been supported at Los Alamos National Laboratory under the Department of Energy contract DE-AC52-06NA25396. NR 66 TC 3 Z9 3 U1 4 U2 13 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9618 EI 1549-9626 J9 J CHEM THEORY COMPUT JI J. Chem. Theory Comput. PD OCT PY 2015 VL 11 IS 10 BP 4644 EP 4654 DI 10.1021/acs.jctc.5b00552 PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA CT6KK UT WOS:000362921700014 PM 26574255 ER PT J AU Shi, ZQ Fan, D Johnson, RL Tratnyek, PG Nurmi, JT Wu, YX Williams, KH AF Shi, Zhenqing Fan, Dimin Johnson, Richard L. Tratnyek, Paul G. Nurmi, James T. Wu, Yuxin Williams, Kenneth H. TI Methods for characterizing the fate and effects of nano zerovalent iron during groundwater remediation SO JOURNAL OF CONTAMINANT HYDROLOGY LA English DT Review DE Groundwater; Remediation; Zerovalent iron; Fate; Effects; Characterization ID ZERO-VALENT IRON; SATURATED POROUS-MEDIA; MODIFIED FE-0 NANOPARTICLES; FREQUENCY ELECTRICAL-PROPERTIES; RAY PHOTOELECTRON-SPECTROSCOPY; CORE-SHELL STRUCTURE; SAND COLUMNS; CARBOXYMETHYL CELLULOSE; PARTICLE CONCENTRATION; CALCITE PRECIPITATION AB The emplacement of nano zerovalent iron (nZVI) for groundwater remediation is usually monitored by common measurements such as pH, total iron content, and oxidation reduction potential (ORP) by potentiometry. However, the interpretation of such measurements can be misleading because of the complex interactions between the target materials (e.g., suspensions of highly reactive and variably aggregated nanoparticles) and aquifer materials (sediments and groundwater), and multiple complications related to sampling and detection methods. This paper reviews current practice for both direct and indirect characterizations of nZVI during groundwater remediation and explores prospects for improving these methods and/or refining the interpretation of these measurements. To support our recommendations, results are presented based on laboratory batch and column studies of nZVI detection using chemical, electrochemical, and geophysical methods. Chemical redox probes appear to be a promising new method for specifically detecting nZVI, based on laboratory tests. The potentiometric and voltammetric detections of iron nanoparticles, using traditional stationary disc electrodes, rotating disc electrodes, and flow-through cell disc electrodes, provide insight for interpreting ORP measurements, which are affected by solution chemistry conditions and the interactions between iron nanoparticles and the electrode surface. The geophysical methods used for characterizing nZVI during groundwater remediation are reviewed and its application for nZVI detection is assessed with results of laboratory column experiments. (C) 2015 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license. C1 [Shi, Zhenqing] S China Univ Technol, Sch Environm & Energy, Guangzhou 510006, Guangdong, Peoples R China. [Fan, Dimin; Johnson, Richard L.; Tratnyek, Paul G.] Oregon Hlth & Sci Univ, Inst Environm Hlth, Portland, OR 97239 USA. [Nurmi, James T.] Clackamas Community Coll, Dept Engn Sci, Oregon City, OR 97045 USA. [Wu, Yuxin; Williams, Kenneth H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Shi, ZQ (reprint author), S China Univ Technol, Sch Environm & Energy, Guangzhou 510006, Guangdong, Peoples R China. EM zqshi@scut.edu.cn; tratnyek@ohsu.edu RI Shi, Zhenqing /F-9212-2016; Williams, Kenneth/O-5181-2014; Wu, Yuxin/G-1630-2012; fan, dimin/D-3200-2017 OI Williams, Kenneth/0000-0002-3568-1155; Wu, Yuxin/0000-0002-6953-0179; FU Strategic Environmental Research and Development Program (SERDP) [ER-1485] FX A portion of this work was funded by the Strategic Environmental Research and Development Program (SERDP) as part of ER-1485 (Fundamental Study of the Delivery of Nanoiron to DNAPL Source Zones in Naturally Heterogeneous Field Systems). This report has not been subject to review by SERDP and therefore does not necessarily reflect their views and no official endorsement should be inferred. NR 97 TC 9 Z9 9 U1 30 U2 92 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-7722 EI 1873-6009 J9 J CONTAM HYDROL JI J. Contam. Hydrol. PD OCT PY 2015 VL 181 SI SI BP 17 EP 35 DI 10.1016/j.jconhyd.2015.03.004 PG 19 WC Environmental Sciences; Geosciences, Multidisciplinary; Water Resources SC Environmental Sciences & Ecology; Geology; Water Resources GA CT6JF UT WOS:000362918600003 PM 25841976 ER PT J AU Wagner, GL Kinkead, SA Paffett, MT Rector, KD Scott, BL Tamasi, AL Wilkerson, MP AF Wagner, Gregory L. Kinkead, Scott A. Paffett, Mark T. Rector, Kirk D. Scott, Brian L. Tamasi, Alison L. Wilkerson, Marianne P. TI Morphologic and chemical characterization of products from hydrolysis of UF6 SO JOURNAL OF FLUORINE CHEMISTRY LA English DT Article DE Hydrolysis; Micro-Fourier transform infrared spectroscopy; Powder X-ray diffraction; Scanning electron microscopy; Uranium hexafluoride; UOF4 ID MICRO-RAMAN SPECTROSCOPY; URANIUM HEXAFLUORIDE; GAS-PHASE; ATMOSPHERIC HYDROLYSIS; THEORETICAL MECHANISM; URANYL FLUORIDE; PARTICLES; HYDRATION; HUMIDITY; SPECTRA AB Characterization of the chemical speciation and morphologies of products formed from hydrolysis of uranium hexafluoride (UF6) is important for predicting dispersion and contamination of released material, or health consequences from inhalation of air-borne particles. We report products of hydrolysis of UF6 in which the quantity of water was insufficient for complete formation of UO2F2. Material was deposited onto carbon tape and aluminum. Scanning electron microscopy was employed to characterize textures and particle sizes, and powder X-ray diffraction analysis and mu-Fourier transform infrared absorption spectroscopy were used to characterize chemical speciation. These results revealed that the ratio of H2O to UF6, depository substrate composition, and storage conditions must be considered when evaluating chemical speciation, morphologic texture and particles size of UF6 hydrolysis products. LA-UR-15-23846. (C) 2015 Elsevier B.V. All rights reserved. C1 [Wagner, Gregory L.; Kinkead, Scott A.; Paffett, Mark T.; Rector, Kirk D.; Scott, Brian L.; Tamasi, Alison L.; Wilkerson, Marianne P.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Tamasi, Alison L.] Univ Missouri, Dept Chem, Columbia, MO 65211 USA. RP Wilkerson, MP (reprint author), POB 1663,Mail Stop J-514, Los Alamos, NM 87545 USA. EM mpw@lanl.gov RI Scott, Brian/D-8995-2017; OI Scott, Brian/0000-0003-0468-5396; Tamasi, Alison/0000-0003-1274-8465; Wagner, Gregory/0000-0002-7852-7529; Wilkerson, Marianne/0000-0001-8540-0465 FU LANL Laboratory Directed Research and Development Program Office; U.S. Department of Homeland Security [2012-DN-130-NR0001-02]; Seaborg Institute; University of Missouri-Columbia; National Nuclear Security Administration for the U.S. Department of Energy [DE-AC52-06NA25396] FX This work was supported by the LANL Laboratory Directed Research and Development Program Office. A.L.T. would like to thank the U.S. Department of Homeland Security under Grant Award Number, 2012-DN-130-NR0001-02, the Seaborg Institute, and the University of Missouri-Columbia for providing funding for her to contribute to this work. The views and conclusions contained in this document are those of the authors and should not be interpreted as necessarily representing the official policies, either expressed or implied, of the U.S. Department of Homeland Security or the Government. The authors would like to thank Blake P. Nolen and Pallas A. Papin for useful discussions. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration for the U.S. Department of Energy (contract DE-AC52-06NA25396). NR 28 TC 2 Z9 2 U1 4 U2 15 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0022-1139 EI 1873-3328 J9 J FLUORINE CHEM JI J. Fluor. Chem. PD OCT PY 2015 VL 178 BP 107 EP 114 DI 10.1016/j.jfluchem.2015.07.004 PG 8 WC Chemistry, Inorganic & Nuclear; Chemistry, Organic SC Chemistry GA CT6NL UT WOS:000362929600017 ER PT J AU Koehl, MA Rundberg, RS Braley, JC AF Koehl, M. A. Rundberg, R. S. Braley, J. C. TI Measured neutron flux parameters in the USGS TRIGA MARK I reactor SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Westcott convention; TRIGA reactor; Neutron spectrum characterization; SAND-II-SNL; Spectrum unfolding ID UNIVERSAL CURVE; SPHERES; WIRES; FOILS AB Using the Westcott convention, the Westcott flux, phi(w); modified spectral index, r root T-n/T-0; neutron temperature, T-n; and gold-based cadmium ratios were determined for various sampling positions in the U.S. Geological Survey (USGS) Training, Research, Isotopes, General Atomic (TRIGA) Mark I reactor. Westcott parameters were determined by a bare multi-monitor method. Thermal-neutron temperature measurements were made using lutetium foils. The differential neutron energy spectrum measurement was obtained using the computer iterative code SAND-II-SNL. Measurement of the neutron spectrum has resulted in a better knowledge of the reactor core and will improve predictive radioisotope production calculations necessary for neutron activation analysis and medical isotope production. C1 [Koehl, M. A.; Braley, J. C.] Colorado Sch Mines, Golden, CO 80401 USA. [Rundberg, R. S.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Braley, JC (reprint author), Colorado Sch Mines, 1500 Illinois St, Golden, CO 80401 USA. EM jbraley@mines.edu FU Colorado School of Mines; NRC Faculty Development Grant program [NRC-HQ-11-G-38-0062] FX y The authors would like to express their sincere thanks to the reactor staff of the GSTR for their support, funding from the Colorado School of Mines, and the NRC Faculty Development Grant program, Grant Number NRC-HQ-11-G-38-0062. NR 18 TC 2 Z9 2 U1 1 U2 7 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD OCT PY 2015 VL 306 IS 1 BP 31 EP 38 DI 10.1007/s10967-015-4058-9 PG 8 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA CT6XR UT WOS:000362957300004 ER PT J AU Finn, EC Metz, L Greenwood, L Pierson, B Wittman, R Friese, J Kephart, R AF Finn, Erin C. Metz, Lori Greenwood, Larry Pierson, Bruce Wittman, Richard Friese, Judah Kephart, Rosara TI Cumulative fission yields of short-lived isotopes under natural-abundance-boron-carbide-moderated neutron spectrum SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Short-lived fission products; Cumulative fission product yield; Neutron spectrum; Boron carbide; TRIGA pulse ID SCIENCE AB This work expands the availability of energy-resolved short-lived cumulative fission product yields for U-235,U-238,U-233, Pu-239, and Np-237 subjected to a 2$ pulse in the Washington State University TRIGA reactor. A boron carbide capsule tailored the neutron spectrum, creating a spectrum with an average energy of 700 keV, similar to fast reactor spectra and approaching that of U-235 fission. Unique gamma spectra were collected from 4 min to 1 week after fission using high purity germanium detectors. Measured cumulative fission product yields generally agree well with published fast pooled fission product yield values from ENDF/B-VII, though a bias was noted for Pu-239. C1 [Finn, Erin C.; Metz, Lori; Greenwood, Larry; Wittman, Richard; Friese, Judah; Kephart, Rosara] Pacific NW Natl Lab, Richland, WA 99352 USA. [Pierson, Bruce] Univ Michigan, Ann Arbor, MI 48109 USA. RP Finn, EC (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. EM erin.finn@pnl.gov FU Office of Defense Nuclear Nonproliferation Research and Development within U.S. Department of Energy's National Nuclear Security Administration; U.S. Department of Energy [DE-AC05-76RLO1830] FX The work was funded by the Office of Defense Nuclear Nonproliferation Research and Development within the U.S. Department of Energy's National Nuclear Security Administration and by Pacific Northwest National Laboratory which is operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RLO1830. The team at PNNL gratefully acknowledges Jessica Drader and the staff at the Washington State University Dodgen Research Facility and research reactor for their assistance in the irradiations of these samples: CC Hines, MD King, and D Wall. This document is PNNL-SA-105467. NR 14 TC 1 Z9 1 U1 2 U2 5 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0236-5731 EI 1588-2780 J9 J RADIOANAL NUCL CH JI J. Radioanal. Nucl. Chem. PD OCT PY 2015 VL 306 IS 1 BP 79 EP 91 DI 10.1007/s10967-015-4085-6 PG 13 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA CT6XR UT WOS:000362957300009 ER PT J AU Mowry, CD Brady, PV Garino, TJ Nenoff, TM AF Mowry, Curtis D. Brady, Patrick V. Garino, Terry J. Nenoff, Tina M. TI Development and Durability Testing of a Low-Temperature Sintering Bi-Si-Zn Oxide Glass Composite Material (GCM) I-129 Waste Form SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID METAL-ORGANIC FRAMEWORKS; CHALCOGEN-BASED AEROGELS; RADIOACTIVE IODINE; BOROSILICATE GLASS; CAPTURE; PRODUCT; IMMOBILIZATION; CONFINEMENT; REMEDIATION; DISSOLUTION AB The capture and safe storage of radiological iodine (I-129) from nuclear fuel reprocessing is of concern due to its long half-life and potential mobility in the environment. The development of durable waste forms in which to store captured iodine requires materials that are both compatible with the iodine capture phases and durable to repository environments. To that end, Sandia is developing a low-temperature sintering Bi-Si-Zn oxide glass composite material (GCM) waste form and herein presents results of durability testing. Furthermore, durability studies were extended to both the occluded iodine capture material Ag-Zeolite (Mordenite, MOR) as well as the GCM, synthesized with compositional variations including: amount of Ag flake added, AgI-MOR particle size in the GCM, and mass loading of I within the AgI-MOR. Product consistency test (PCT-B), chemical durability (MCC-1) tests, and single-pass flow-through (SPFT) tests, were performed on both the individual components of the GCM and the completed GCMs. Durability tests indicate low GCM dissolution rates (<10(-3)g/m(2)d) across wide variable ranges including: pH, AgI-MOR loading, I loading, and AgI-MOR particle size. Results indicate that the Bi-Si-Zn oxide glass matrix sharply limits the release of iodine from the otherwise relatively fast degrading AgI-MOR getter material. Furthermore, the formation of an amorphous AgI phase during sintering of the GCM results in the limitation of iodine release during waste form degradation. Durability of GCM and release rates approximate those of established nuclear waste glasses, or analogues such as basaltic glass. This suggests that the Bi-Si-Zn GCM is a viable candidate as a repository iodine waste form. C1 [Mowry, Curtis D.; Brady, Patrick V.; Garino, Terry J.; Nenoff, Tina M.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Nenoff, TM (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM tmnenof@sandia.gov FU U.S. DOE/NE/FCRD-SWG; U.S. DOE's NNSA [DE-AC04-94AL85000] FX We greatly appreciate the help of Jeff Reich and David X. Rademacher (SNL) for materials characterization work, and Dr. R. T. Jubin and S. Bruffey (ORNL) for providing the AgI-MOR samples. This research was supported by the U.S. DOE/NE/FCRD-SWG. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corp., a wholly owned subsidiary of Lockheed Martin Corp., for the U.S. DOE's NNSA, under Contract No. DE-AC04-94AL85000. NR 51 TC 1 Z9 1 U1 5 U2 11 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD OCT PY 2015 VL 98 IS 10 BP 3094 EP 3104 DI 10.1111/jace.13751 PG 11 WC Materials Science, Ceramics SC Materials Science GA CT1YK UT WOS:000362599000020 ER PT J AU Xu, K Hrma, P Rice, J Riley, BJ Schweiger, MJ Crum, JV AF Xu, Kai Hrma, Pavel Rice, Jarrett Riley, Brian J. Schweiger, Michael J. Crum, Jarrod V. TI Melter Feed Reactions at T700 degrees C for Nuclear Waste Vitrification SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID COLD-CAP REACTIONS; SILICATE GLASS BATCHES; X-RAY-DIFFRACTION; MELTING ACCELERANTS; BOROSILICATE GLASS; THERMAL-ANALYSIS; DISSOLUTION; CONVERSION; PARTICLES; CHEMISTRY AB To understand feed-to-glass conversion for the vitrification of nuclear waste, we investigated batch reactions and phase transitions in a simulated nuclear waste glass melter feed heated at 5K/min up to 700 degrees C using optical microscopy, scanning electron microscopy with energy-dispersive X-ray spectroscopy, and X-ray diffraction. To determine the content and composition of leachable phases, we performed leaching tests; the leachates were analyzed by inductively coupled plasma atomic emission spectroscopy. By 400 degrees C, gibbsite and sodium borates lost water and converted to amorphous phase, whereas other metallic hydroxides dehydrated to oxides. Between 400 degrees C and 700 degrees C, carbonates decomposed before 500 degrees C; amorphous aluminum oxide and calcium oxide reacted with the sodium borate and formed the more durable amorphous borate phase along with intermediate crystalline products; above 500 degrees C, quartz began to dissolve, and hematite started to convert to trevorite. C1 [Xu, Kai; Hrma, Pavel; Rice, Jarrett; Riley, Brian J.; Schweiger, Michael J.; Crum, Jarrod V.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Xu, K (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM kai.xu@pnnl.gov RI Xu, Kai/B-8001-2010 OI Xu, Kai/0000-0003-3572-3455 FU Department of Energy's Waste Treatment and Immobilization Plant Federal Project Office; U.S. Department of Energy [DE-AC05-76RL01830] FX This work was supported by the Department of Energy's Waste Treatment and Immobilization Plant Federal Project Office under the direction of Dr. Albert A. Kruger. The authors are grateful to Drs. Dong-Sang Kim, Jaehun Chun, and Tongan Jin for insightful discussions. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC05-76RL01830. NR 40 TC 3 Z9 4 U1 3 U2 7 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD OCT PY 2015 VL 98 IS 10 BP 3105 EP 3111 DI 10.1111/jace.13766 PG 7 WC Materials Science, Ceramics SC Materials Science GA CT1YK UT WOS:000362599000021 ER PT J AU Pokorny, R Hilliard, ZJ Dixon, DR Schweiger, MJ Guillen, DP Kruger, AA Hrma, P AF Pokorny, Richard Hilliard, Zachary J. Dixon, Derek R. Schweiger, Michael J. Guillen, Donna P. Kruger, Albert A. Hrma, Pavel TI One-Dimensional Cold Cap Model for Melters with Bubblers SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID THERMAL-DIFFUSIVITY; HEAT-CONDUCTIVITY; GLASS; BATCH; CONVERSION; FEED; FLOW AB The rate of glass production during vitrification in an all-electrical melter greatly impacts the cost and schedule of nuclear waste treatment and immobilization. The feed is charged to the melter on the top of the molten glass, where it forms a layer of reacting and melting material, called the cold cap. During the final stages of the batch-to-glass conversion process, gases evolved from reactions produce primary foam, the growth and collapse of which controls the glass production rate. The mathematical model of the cold cap was revised to include functional representation of primary foam behavior and to account for the dry cold cap surface. The melting rate is computed as a response to the dependence of the primary foam collapse temperature on the heating rate and melter operating conditions, including the effect of bubbling on the cold cap bottom and top surface temperatures. The simulation results are in good agreement with experimental data from laboratory-scale and pilot-scale melter studies. The cold cap model will become part of the full three-dimensional mathematical model of the waste glass melter. C1 [Pokorny, Richard] Univ Chem & Technol Prague, Dept Chem Engn, Prague 16628 6, Czech Republic. [Hilliard, Zachary J.; Dixon, Derek R.; Schweiger, Michael J.; Hrma, Pavel] Pacific NW Natl Lab, Richland, WA 99352 USA. [Guillen, Donna P.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Kruger, Albert A.] US DOE, Off River Protect, Richland, WA 99352 USA. RP Pokorny, R (reprint author), Univ Chem & Technol Prague, Dept Chem Engn, Prague 16628 6, Czech Republic. EM richard.pokorny@vscht.cz RI Guillen, Donna/B-9681-2017 OI Guillen, Donna/0000-0002-7718-4608 FU Department of Energy's Waste Treatment and Immobilization Plant Federal Project Office; specific university research (MSMT) [20/2015] FX This work was supported by the Department of Energy's Waste Treatment and Immobilization Plant Federal Project Office. Richard Pokorny acknowledges financial support from the specific university research (MSMT No 20/2015). The authors are grateful to Jaehun Chun and Dong-Sang Kim for insightful discussions, as well as researchers from the Vitreous State Laboratory of The Catholic University of America for providing cold cap videos. Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle. NR 39 TC 2 Z9 3 U1 1 U2 5 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD OCT PY 2015 VL 98 IS 10 BP 3112 EP 3118 DI 10.1111/jace.13775 PG 7 WC Materials Science, Ceramics SC Materials Science GA CT1YK UT WOS:000362599000022 ER PT J AU Ushakov, SV Navrotsky, A Weber, RJK Neuefeind, JC AF Ushakov, Sergey V. Navrotsky, Alexandra Weber, Richard J. K. Neuefeind, Joerg C. TI Structure and Thermal Expansion of YSZ and La2Zr2O7 Above 1500 degrees C from Neutron Diffraction on Levitated Samples SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; HIGH-TEMPERATURE LIQUIDS; X-RAY; THERMOPHYSICAL PROPERTIES; AERODYNAMIC LEVITATION; DIFFUSE TRANSITION; HEAT-CONTENT; UO2; PYROCHLORE; DISORDER AB High-temperature time-of-flight neutron diffraction experiments were performed on cubic yttria-stabilized zirconia (YSZ, 10mol% YO1.5) and lanthanum zirconate (LZ) prepared by laser melting. Three spheroids of each composition were aerodynamically levitated and rotated in argon flow and heated with a CO2 laser. Unit cell, positional and atomic displacement parameters were obtained by Rietveld analysis. Below similar to 1650 degrees C the mean thermal expansion coefficient (TEC) for YSZ is higher than for LZ (13 +/- 1 vs. 10.3 +/- 0.6)x10(-6)/K. From similar to 1650 degrees C to the onset of melting of LZ at similar to 2250 degrees C, TEC for YSZ and LZ are similar and within (7 +/- 2)x10(-6)/K. LZ retains the pyrochlore structure up to the melting temperature with Zr coordination becoming closer to perfectly octahedral. Congruently melting LZ is La deficient. The occurrence of thermal disordering of oxygen sublattice (Bredig transition) in defect fluorite structure was deduced from the rise in YSZ TEC to similar to 25x10(-6)/K at 2350 degrees C-2550 degrees C with oxygen displacement parameters (U-iso) reaching 0.1 angstrom(2), similar to behavior observed in UO2. Acquisition of powder-like high-temperature neutron diffraction data from solid-levitated samples is feasible and possible improvements are outlined. This methodology should be applicable to a wide range of materials for high-temperature applications. C1 [Ushakov, Sergey V.; Navrotsky, Alexandra] Univ Calif Davis, Peter A Rock Thermochem Lab, Davis, CA 95616 USA. [Weber, Richard J. K.] Mat Dev Inc, Arlington Hts, IL 60004 USA. [Neuefeind, Joerg C.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. RP Navrotsky, A (reprint author), Univ Calif Davis, Peter A Rock Thermochem Lab, One Shields Ave, Davis, CA 95616 USA. EM anavrotsky@ucdavis.edu RI Neuefeind, Joerg/D-9990-2015 OI Neuefeind, Joerg/0000-0002-0563-1544 FU Materials Science of Actinides, an Energy Frontier Research Center - US Department of Energy, Office of Science, Office of Basic Energy Sciences [DESC0001089]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy; [DE-SC0004684] FX This work was supported as part of the Materials Science of Actinides, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DESC0001089. RW was supported under grant number DE-SC0004684. The Spallation Neutron Source at Oak Ridge National Laboratory was supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. Helpful discussions with Lawrie Skinner, Mikhail Feygenson, Chris Benmore, and participants of SNS workshop on Applications of NOMAD Aerodynamic Levitator are gratefully acknowledged. NR 48 TC 3 Z9 3 U1 4 U2 24 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0002-7820 EI 1551-2916 J9 J AM CERAM SOC JI J. Am. Ceram. Soc. PD OCT PY 2015 VL 98 IS 10 BP 3381 EP 3388 DI 10.1111/jace.13767 PG 8 WC Materials Science, Ceramics SC Materials Science GA CT1YK UT WOS:000362599000057 ER PT J AU Haendel, MA Vasilevsky, N Brush, M Hochheiser, HS Jacobsen, J Oellrich, A Mungall, CJ Washington, N Kohler, S Lewis, SE Robinson, PN Smedley, D AF Haendel, Melissa A. Vasilevsky, Nicole Brush, Matthew Hochheiser, Harry S. Jacobsen, Julius Oellrich, Anika Mungall, Christopher J. Washington, Nicole Koehler, Sebastian Lewis, Suzanna E. Robinson, Peter N. Smedley, Damian TI Disease insights through cross-species phenotype comparisons SO MAMMALIAN GENOME LA English DT Review ID ONTOLOGY; GENES; MOUSE; DATABASE; BIOLOGY; DISORDERS; RESOURCES; DISCOVERY; UBERON; MICE AB New sequencing technologies have ushered in a new era for diagnosis and discovery of new causative mutations for rare diseases. However, the sheer numbers of candidate variants that require interpretation in an exome or genomic analysis are still a challenging prospect. A powerful approach is the comparison of the patient's set of phenotypes (phenotypic profile) to known phenotypic profiles caused by mutations in orthologous genes associated with these variants. The most abundant source of relevant data for this task is available through the efforts of the Mouse Genome Informatics group and the International Mouse Phenotyping Consortium. In this review, we highlight the challenges in comparing human clinical phenotypes with mouse phenotypes and some of the solutions that have been developed by members of the Monarch Initiative. These tools allow the identification of mouse models for known disease-gene associations that may otherwise have been overlooked as well as candidate genes may be prioritized for novel associations. The culmination of these efforts is the Exomiser software package that allows clinical researchers to analyse patient exomes in the context of variant frequency and predicted pathogenicity as well the phenotypic similarity of the patient to any given candidate orthologous gene. C1 [Haendel, Melissa A.; Vasilevsky, Nicole; Brush, Matthew] Oregon Hlth & Sci Univ, Univ Lib, Portland, OR 97201 USA. [Haendel, Melissa A.; Vasilevsky, Nicole; Brush, Matthew] Oregon Hlth & Sci Univ, Dept Med Informat & Epidemiol, Portland, OR 97201 USA. [Hochheiser, Harry S.] Univ Pittsburgh, Dept Biomed Informat, Pittsburgh, PA 15206 USA. [Hochheiser, Harry S.] Univ Pittsburgh, Intelligent Syst Program, Pittsburgh, PA 15206 USA. [Jacobsen, Julius; Oellrich, Anika; Smedley, Damian] Wellcome Trust Sanger Inst, Skarnes Fac Grp, Cambridge CB10 1SA, England. [Mungall, Christopher J.; Washington, Nicole; Lewis, Suzanna E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Koehler, Sebastian; Robinson, Peter N.] Univ Klinikum Charite, Inst Med Genet & Human Genet, Computat Biol Grp, D-13353 Berlin, Germany. RP Smedley, D (reprint author), Wellcome Trust Sanger Inst, Skarnes Fac Grp, Wellcome Trust Genome Campus, Cambridge CB10 1SA, England. EM ds5@sanger.ac.uk OI Jacobsen, Julius/0000-0002-3265-1591; Kohler, Sebastian/0000-0002-5316-1399; Lewis, Suzanna/0000-0002-8343-612X; Vasilevsky, Nicole/0000-0001-5208-3432 FU Wellcome Trust; National Institutes of Health (NIH) [1 U54 HG006370-01]; NIH Office of the Director [5R24OD011883] FX This work was supported by core infrastructure funding from the Wellcome Trust and National Institutes of Health (NIH) Grant [1 U54 HG006370-01] and NIH Office of the Director Grant #5R24OD011883. We are grateful to Cynthia Smith of MGI for her help in developing logical definitions for MP. NR 32 TC 3 Z9 3 U1 1 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0938-8990 EI 1432-1777 J9 MAMM GENOME JI Mamm. Genome PD OCT PY 2015 VL 26 IS 9-10 SI SI BP 548 EP 555 DI 10.1007/s00335-015-9577-8 PG 8 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Genetics & Heredity SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Genetics & Heredity GA CT6AT UT WOS:000362893400019 PM 26092691 ER PT J AU Wen, HM Lin, YJ Seidman, DN Schoenung, JM van Rooyen, IJ Lavernia, EJ AF Wen, Haiming Lin, Yaojun Seidman, David N. Schoenung, Julie M. van Rooyen, Isabella J. Lavernia, Enrique J. TI An Efficient and Cost-Effective Method for Preparing Transmission Electron Microscopy Samples from Powders SO MICROSCOPY AND MICROANALYSIS LA English DT Article; Proceedings Paper CT 11th Region Workshop of the European-Microbeam-Analysis-Society (EMAS) CY SEP 21-24, 2014 CL Leoben, AUSTRIA SP European Microbeam Anal Soc DE TEM; sample preparation; powders; epoxy; ion milling ID AL-MG ALLOY; SPECIMEN PREPARATION; GRAIN-GROWTH; NANOCRYSTALLINE AL; NI POWDER; STRENGTHENING MECHANISMS; CERAMIC POWDERS; ALUMINUM-ALLOY; TEM; BEHAVIOR AB The preparation of transmission electron microcopy (TEM) samples from powders with particle sizes larger than similar to 100 nm poses a challenge. The existing methods are complicated and expensive, or have a low probability of success. Herein, we report a modified methodology for preparation of TEM samples from powders, which is efficient, cost-effective, and easy to perform. This method involves mixing powders with an epoxy on a piece of weighing paper, curing the powder-epoxy mixture to form a bulk material, grinding the bulk to obtain a thin foil, punching TEM discs from the foil, dimpling the discs, and ion milling the dimpled discs to electron transparency. Compared with the well established and robust grinding-dimpling-ion-milling method for TEM sample preparation for bulk materials, our modified approach for preparing TEM samples from powders only requires two additional simple steps. In this article, step-by-step procedures for our methodology are described in detail, and important strategies to ensure success are elucidated. Our methodology has been applied successfully for preparing TEM samples with large thin areas and high quality for many different mechanically milled metallic powders. C1 [Wen, Haiming; Schoenung, Julie M.; Lavernia, Enrique J.] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Wen, Haiming; Seidman, David N.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Wen, Haiming; van Rooyen, Isabella J.] Idaho Natl Lab, Fuel Performance & Design Dept, Idaho Falls, ID 83415 USA. [Lin, Yaojun] Yanshan Univ, State Key Lab Metastable Mat Sci & Technol, Qinhuangdao 066004, Hebei, Peoples R China. [Lin, Yaojun] Yanshan Univ, Coll Mat Sci & Engn, Qinhuangdao 066004, Hebei, Peoples R China. [Seidman, David N.] NUCAPT, Evanston, IL 60208 USA. RP Wen, HM (reprint author), Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. EM hmwen@ucdavis.edu RI Seidman, David/B-6697-2009; Wen, Haiming/B-3250-2013 OI Wen, Haiming/0000-0003-2918-3966 FU National Science Foundation [DMR-1210437]; One-Hundred Talents Project, Hebei Province, China; Research Program of Department of Education, Hebei Province, China [2011111] FX Financial support from the National Science Foundation (DMR-1210437) is gratefully acknowledged. Y.J. Lin thanks financial support from the One-Hundred Talents Project, Hebei Province, China and the Research Program of Department of Education, Hebei Province, China (Project No. 2011111). NR 51 TC 0 Z9 0 U1 1 U2 19 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 1431-9276 EI 1435-8115 J9 MICROSC MICROANAL JI Microsc. microanal. PD OCT PY 2015 VL 21 IS 5 BP 1184 EP 1194 DI 10.1017/S1431927615014695 PG 11 WC Materials Science, Multidisciplinary; Microscopy SC Materials Science; Microscopy GA CT6VK UT WOS:000362950300013 PM 26350148 ER PT J AU Bidola, P Stockmar, M Achterhold, K Pfeiffer, F Pacheco, MLAF Soriano, C Beckmann, F Herzen, J AF Bidola, Pidassa Stockmar, Marco Achterhold, Klaus Pfeiffer, Franz Pacheco, Mirian L. A. F. Soriano, Carmen Beckmann, Felix Herzen, Julia TI Absorption and Phase Contrast X-Ray Imaging in Paleontology Using Laboratory and Synchrotron Sources SO MICROSCOPY AND MICROANALYSIS LA English DT Article; Proceedings Paper CT 11th Region Workshop of the European-Microbeam-Analysis-Society (EMAS) CY SEP 21-24, 2014 CL Leoben, AUSTRIA SP European Microbeam Anal Soc DE X-ray micro CT; synchrotron; fossils; paleontology; Corumbella werneri ID METAZOAN CORUMBELLA-WERNERI; RADIATION; MICROTOMOGRAPHY; TOMOGRAPHY; CT; SYSTEM; BRAZIL AB X-ray micro-computed tomography (CT) is commonly used for imaging of samples in biomedical or materials science research. Owing to the ability to visualize a sample in a nondestructive way, X-ray CT is perfectly suited to inspect fossilized specimens, which are mostly unique or rare. In certain regions of the world where important sedimentation events occurred in the Precambrian geological time, several fossilized animals are studied to understand questions related to their origin, environment, and life evolution. This article demonstrates the advantages of applying absorption and phase-contrast CT on the enigmatic fossil Corumbella werneri, one of the oldest known animals capable of building hard parts, originally discovered in Corumba (Brazil). Different tomographic setups were tested to visualize the fossilized inner structures: a commercial laboratory-based CT device, two synchrotron-based imaging setups using conventional absorption and propagation-based phase contrast, and a commercial X-ray microscope with a lens-coupled detector system, dedicated for radiography and tomography. Based on our results we discuss the strengths and weaknesses of the different imaging setups for paleontological studies. C1 [Bidola, Pidassa; Stockmar, Marco; Achterhold, Klaus; Pfeiffer, Franz; Herzen, Julia] Tech Univ Munich, Dept Phys, D-85748 Garching, Germany. [Pacheco, Mirian L. A. F.] Univ Fed Sao Carlos, Dept Biol, BR-18052780 Sorocaba, SP, Brazil. [Soriano, Carmen] Argonne Natl Lab, Adv Photon Source, Lemont, IL 60439 USA. [Beckmann, Felix] Helmholtz Ctr Geesthacht, Inst Mat Res, D-21502 Geesthacht, Germany. RP Bidola, P (reprint author), Tech Univ Munich, Dept Phys, D-85748 Garching, Germany. EM pidassa.bidola@tum.de FU DFG Cluster of Excellence Munich Centre for Advanced Photonics (MAP); DFG Gottfried Wilhelm Leibniz program; FAPESP [2009/02312-4]; NAP-Astrobio (PRP-USP); European Synchrotron Radiation Facility (ESRF); Helmholtz-Zentrum Geesthacht (HZG) FX The authors acknowledge financial support through the DFG Cluster of Excellence Munich Centre for Advanced Photonics (MAP), the DFG Gottfried Wilhelm Leibniz program. Part of this study was supported by research grants from FAPESP (Proc. 2009/02312-4) and NAP-Astrobio (PRP-USP). The authors acknowledge the European Synchrotron Radiation Facility (ESRF) and the Helmholtz-Zentrum Geesthacht (HZG) for beamtimes and financial support. NR 29 TC 0 Z9 0 U1 0 U2 10 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 1431-9276 EI 1435-8115 J9 MICROSC MICROANAL JI Microsc. microanal. PD OCT PY 2015 VL 21 IS 5 BP 1288 EP 1295 DI 10.1017/S1431927615014919 PG 8 WC Materials Science, Multidisciplinary; Microscopy SC Materials Science; Microscopy GA CT6VK UT WOS:000362950300023 PM 26306692 ER PT J AU Bobik, TA Lehman, BP Yeates, TO AF Bobik, Thomas A. Lehman, Brent P. Yeates, Todd O. TI Bacterial microcompartments: widespread prokaryotic organelles for isolation and optimization of metabolic pathways SO MOLECULAR MICROBIOLOGY LA English DT Review ID ENTERICA SEROVAR TYPHIMURIUM; B-12-DEPENDENT 1,2-PROPANEDIOL DEGRADATION; CYANOBACTERIUM SYNECHOCOCCUS PCC7942; CARBOXYSOME SHELL PROTEINS; DEPENDENT DIOL DEHYDRATASE; ETHANOLAMINE AMMONIA-LYASE; CARBON-DIOXIDE FIXATION; CLUSTER-BINDING-SITE; SALMONELLA-ENTERICA; THIOBACILLUS-NEAPOLITANUS AB Prokaryotes use subcellular compartments for a variety of purposes. An intriguing example is a family of complex subcellular organelles known as bacterial microcompartments (MCPs). MCPs are widely distributed among bacteria and impact processes ranging from global carbon fixation to enteric pathogenesis. Overall, MCPs consist of metabolic enzymes encased within a protein shell, and their function is to optimize biochemical pathways by confining toxic or volatile metabolic intermediates. MCPs are fundamentally different from other organelles in having a complex protein shell rather than a lipid-based membrane as an outer barrier. This unusual feature raises basic questions about organelle assembly, protein targeting and metabolite transport. In this review, we discuss the three best-studied MCPs highlighting atomic-level models for shell assembly, targeting sequences that direct enzyme encapsulation, multivalent proteins that organize the lumen enzymes, the principles of metabolite movement across the shell, internal cofactor recycling, a potential system of allosteric regulation of metabolite transport and the mechanism and rationale behind the functional diversification of the proteins that form the shell. We also touch on some potential biotechnology applications of an unusual compartment designed by nature to optimize metabolic processes within a cellular context. C1 [Bobik, Thomas A.; Lehman, Brent P.] Iowa State Univ, Roy J Carver Dept Biochem Biophys & Mol Biol, Ames, IA 50011 USA. [Yeates, Todd O.] Univ Calif Los Angeles, Inst Mol Biol, Los Angeles, CA 90024 USA. [Yeates, Todd O.] Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA USA. [Yeates, Todd O.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90024 USA. RP Bobik, TA (reprint author), Iowa State Univ, Roy J Carver Dept Biochem Biophys & Mol Biol, Ames, IA 50011 USA. EM bobik@iastate.edu; yeates@mbi.ucla.edu OI Yeates, Todd/0000-0001-5709-9839 FU NIH [R01AI081146] FX This work was supported by NIH grant R01AI081146 to TOY and TAB. NR 129 TC 16 Z9 16 U1 6 U2 34 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 OCT PY 2015 VL 98 IS 2 BP 193 EP 207 DI 10.1111/mmi.13117 PG 15 WC Biochemistry & Molecular Biology; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA CT3SB UT WOS:000362726100001 PM 26148529 ER PT J AU Jang, J Dolzhnikov, DS Liu, WY Nam, S Shim, M Talapin, DV AF Jang, Jaeyoung Dolzhnikov, Dmitriy S. Liu, Wenyong Nam, Sooji Shim, Moonsub Talapin, Dmitri V. TI Solution-Processed Transistors Using Colloidal Nanocrystals with Composition-Matched Molecular "Solders": Approaching Single Crystal Mobility SO NANO LETTERS LA English DT Article DE nanocrystals; nanoheterostructures; molecular solder; inorganic ligands; field-effect transistor; electron mobility; switching speed ID FIELD-EFFECT TRANSISTORS; THIN-FILM TRANSISTORS; LIGHT-EMITTING-DIODES; LOW-VOLTAGE; ROOM-TEMPERATURE; SURFACE LIGANDS; HIGH-EFFICIENCY; SOL-GEL; CIRCUITS; POLYMER AB Crystalline silicon-based complementary metal-oxide semiconductor transistors have become a dominant platform for today's electronics. For such devices, expensive and complicated vacuum processes are used in the preparation of active layers. This increases cost and restricts the scope of applications. Here, we demonstrate high-performance solution-processed CdSe nanocrystal (NC) field-effect transistors (FETs) that exhibit very high carrier mobilities (over 400 cm(2)/(V s)). This is comparable to the carrier mobilities of crystalline silicon-based transistors. Furthermore, our NC FETs exhibit high operational stability and MHz switching speeds. These NC FETs are prepared by spin coating colloidal solutions of CdSe NCs capped with molecular solders [Cd2Se3](2-) onto various oxide gate dielectrics followed by thermal annealing. We show that the nature of gate dielectrics plays an important role in soldered CdSe NC FETs. The capacitance of dielectrics and the NC electronic structure near gate dielectric affect the distribution of localized traps and trap filling, determining carrier mobility and operational stability of the NC FETs. We expand the application of the NC soldering process to core shell NCs consisting of a III-V InAs core and a CdSe shell with composition-matched [Cd2Se3](2-) molecular solders. Soldering CdSe shells forms nanoheterostructured material that combines high electron mobility and near-IR photoresponse. C1 [Jang, Jaeyoung; Dolzhnikov, Dmitriy S.; Liu, Wenyong; Talapin, Dmitri V.] Univ Chicago, Dept Chem, Chicago, IL 60637 USA. [Jang, Jaeyoung; Dolzhnikov, Dmitriy S.; Liu, Wenyong; Talapin, Dmitri V.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Nam, Sooji; Shim, Moonsub] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. [Talapin, Dmitri V.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Talapin, DV (reprint author), Univ Chicago, Dept Chem, 5735 S Ellis Ave, Chicago, IL 60637 USA. EM dvtalapin@uchicago.edu RI Shim, Moonsub/A-7875-2009 OI Shim, Moonsub/0000-0001-7781-1029 FU DOD ONR Award [N00014-13-1-0490]; NSF [DMR-1310398]; II-VI Foundation; University of Chicago NSF MRSEC Program [DMR 14-20709] FX We want to thank P. Phillips and R. Klie at the University of Illinois at Chicago for STEM and EDX elemental mapping measurements. This work was supported by DOD ONR Award Number N00014-13-1-0490, by NSF Award Number DMR-1310398 and by II-VI Foundation. We also acknowledge the use of facilities supported by the University of Chicago NSF MRSEC Program under Award Number DMR 14-20709. NR 59 TC 16 Z9 16 U1 16 U2 62 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6309 EP 6317 DI 10.1021/acs.nanolett.5b01258 PG 9 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 CT7NZ UT WOS:000363003100005 PM 26280943 ER PT J AU Yan, AM Velasco, J Kahn, S Watanabe, K Taniguchi, T Wang, F Crommie, MF Zettl, A AF Yan, Aiming Velasco, Jairo Kahn, Salman Watanabe, Kenji Taniguchi, Takashi Wang, Feng Crommie, Michael F. Zettl, Alex TI Direct Growth of Single- and Few-Layer MoS2 on h-BN with Preferred Relative Rotation Angles SO NANO LETTERS LA English DT Article DE Molybdenum disulfide; chemical vapor deposition; heterostructure; hexagonal boron nitride; screw-dislocation driven growth; transition metal dichalcogenides ID CHEMICAL-VAPOR-DEPOSITION; HEXAGONAL BORON-NITRIDE; DISLOCATION-DRIVEN GROWTH; TRANSITION-METAL DICHALCOGENIDES; SCANNING-TUNNELING-MICROSCOPY; 2-DIMENSIONAL ATOMIC CRYSTALS; DER-WAALS HETEROSTRUCTURES; ELECTRONIC-PROPERTIES; MOLYBDENUM-DISULFIDE; EPITAXIAL-GROWTH AB Monolayer molybdenum disulfide (MoS2) is a promising two-dimensional direct-bandgap semiconductor with potential applications in atomically thin and flexible electronics. An attractive insulating substrate or mate for MoS2 (and related materials such as graphene) is hexagonal boron nitride (h-BN). Stacked heterostructures of MoS2 and h-BN have been produced by manual transfer methods, but a more efficient and scalable assembly method is needed. Here we demonstrate the direct growth of single- and few-layer MoS2 on h-BN by chemical vapor deposition (CVD) method, which is scalable with suitably structured substrates. The growth mechanisms for single-layer and few-layer samples are found to be distinct, and for single-layer samples low relative rotation angles (<5 degrees) between the MoS2 and h-BN lattices prevail. Moreover, MoS2 directly grown on h-BN maintains its intrinsic 1.89 eV bandgap. Our CVD synthesis method presents an important advancement toward controllable and scalable MoS2-based electronic devices. C1 [Yan, Aiming; Velasco, Jairo; Kahn, Salman; Wang, Feng; Crommie, Michael F.; Zettl, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Yan, Aiming; Wang, Feng; Crommie, Michael F.; Zettl, Alex] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Watanabe, Kenji; Taniguchi, Takashi] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan. [Yan, Aiming; Velasco, Jairo; Wang, Feng; Crommie, Michael F.; Zettl, Alex] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. [Yan, Aiming; Velasco, Jairo; Wang, Feng; Crommie, Michael F.; Zettl, Alex] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Zettl, A (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM azettl@berkeley.edu RI Foundry, Molecular/G-9968-2014; TANIGUCHI, Takashi/H-2718-2011; WATANABE, Kenji/H-2825-2011; Zettl, Alex/O-4925-2016; wang, Feng/I-5727-2015; OI WATANABE, Kenji/0000-0003-3701-8119; Zettl, Alex/0000-0001-6330-136X; Kahn, Salman/0000-0002-0012-3305 FU Office of Basic Energy Sciences, Materials Sciences and Engineering Division of the U.S. Department of Energy [DE-AC02-05CH11231]; NSF [DMR-1206512]; Molecular Foundry of the Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX This research was supported in part by the Director, Office of Basic Energy Sciences, Materials Sciences and Engineering Division of the U.S. Department of Energy under Contract DE-AC02-05CH11231 within the sp2-bonded Materials Program, which provided for postdoctoral support and AFM and PL characterization; by NSF Grant DMR-1206512, which provided for the sample growth, and by the Molecular Foundry of the Lawrence Berkeley National Laboratory, under Contract DE-AC02-05CH11231, which provided for TEM characterization. We acknowledge Karen Bustillo in the Molecular Foundry of the Lawrence Berkeley National Laboratory for TEM technical support and Dr. Wei Chen in the Electrochemical Technologies Group of the Lawrence Berkeley National Laboratory for useful discussion. Illuminating discussions with Ashley Gibb are also acknowledged. NR 38 TC 20 Z9 20 U1 34 U2 217 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6324 EP 6331 DI 10.1021/acs.nanolett.5b01311 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CT7NZ UT WOS:000363003100007 PM 26317240 ER PT J AU Li, Z Tan, XH Li, P Kalisvaart, P Janish, MT Mook, WM Luber, EJ Jungjohann, KL Carter, CB Mitlin, D AF Li, Zhi Tan, Xuehai Li, Peng Kalisvaart, Peter Janish, Matthew T. Mook, William M. Luber, Erik J. Jungjohann, Katherine L. Carter, C. Barry Mitlin, David TI Coupling In Situ TEM and Ex Situ Analysis to Understand Heterogeneous Sodiation of Antimony SO NANO LETTERS LA English DT Article DE sodium ion battery; operando; in situ TEM; antimony; lithium ion battery ID SODIUM-ION BATTERIES; TRANSMISSION ELECTRON-MICROSCOPY; X-RAY-DIFFRACTION; CU BILAYER FILMS; LI-ION; NEGATIVE ELECTRODES; HIGH-PERFORMANCE; RECHARGEABLE BATTERIES; REACTION-MECHANISM; SILICON NANOWIRES AB We employed an in situ electrochemical cell in the transmission electron microscope (TEM) together with ex situ time-of-flight, secondary-ion mass spectrometry (TOF-SIMS) depth profiling, and FIB-helium ion scanning microscope (HIM) imaging to detail the structural and compositional changes associated with Na/Na+ charging/ discharging of 50 and 100 nm thin films of Sb. TOF-SIMS on a partially sodiated 100 nm Sb film gives a Na signal that progressively decreases toward the current collector, indicating that sodiation does not proceed uniformly. This heterogeneity will lead to local volumetric expansion gradients that would in turn serve as a major source of intrinsic stress in the microstructure. In situ TEM shows time-dependent buckling and localized separation of the sodiated films from their TiN-Ge nanowire support, which is a mechanism of stress-relaxation. Localized horizontal fracture does not occur directly at the interface, but rather at a short distance away within the bulk of the Sb. HIM images of FIB cross sections taken from sodiated half-cells, electrically disconnected, and aged at room temperature, demonstrate nonuniform film swelling and the onset of analogous through-bulk separation. TOP-SIMS highlights time-dependent segregation of Na within the structure, both to the film-current collector interface and to the film surface where a solid electrolyte interphase (SET) exists, agreeing with the electrochemical impedance results that show time-dependent increase of the films' charge transfer resistance. We propose that Na segregation serves as a secondary source of stress relief, which occurs over somewhat longer time scales. C1 [Li, Zhi; Tan, Xuehai; Kalisvaart, Peter] Univ Alberta, Chem & Mat Engn, Edmonton, AB T6G 2V4, Canada. [Luber, Erik J.] Univ Alberta, Dept Chem, Edmonton, AB T6G 2V4, Canada. [Li, Peng] Univ Alberta, NanoFAB Fabricat & Characterizat Facil, Edmonton, AB T6G 2V4, Canada. [Janish, Matthew T.; Carter, C. Barry] Univ Connecticut, Dept Mat Sci & Engn, Storrs, CT 06269 USA. [Mook, William M.; Jungjohann, Katherine L.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. [Mitlin, David] Clarkson Univ, Chem & Biomol Engn & Mech Engn, Potsdam, NY 13699 USA. RP Li, Z (reprint author), Univ Alberta, Chem & Mat Engn, Edmonton, AB T6G 2V4, Canada. EM lizhicn@gmail.com; dmitlin@clarkson.edu RI Li, Zhi/H-3377-2011; Mitlin , David /M-5328-2016; Janish, Matthew/M-8625-2016; OI Li, Zhi/0000-0003-1668-4948; Mitlin , David /0000-0002-7556-3575; Carter, C Barry/0000-0003-4251-9102; Luber, Erik/0000-0003-1623-0102 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was performed, in part, at the Center for Integrated Nanotechnologies, an U.S. Department of Energy (DOE) Office of Basic Energy Sciences (BES) national user facility. 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. Authors thank the nanoFAB Fabrication and Characterization Facility at University of Alberta for the Helium Ion Microscope analysis. NR 72 TC 12 Z9 12 U1 26 U2 149 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6339 EP 6348 DI 10.1021/acs.nanolett.5b03373 PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CT7NZ UT WOS:000363003100009 PM 26389786 ER PT J AU Reeves, KG Schleife, A Correa, AA Kanai, Y AF Reeves, Kyle G. Schleife, Andre Correa, Alfredo A. Kanai, Yosuke TI Role of Surface Termination on Hot Electron Relaxation in Silicon Quantum Dots: A First-Principles Dynamics Simulation Study SO NANO LETTERS LA English DT Article DE Fewest switches surface hopping; quantum dots; electron relaxation; silicon; surface passivation ID DOMAIN AB-INITIO; MOLECULAR-DYNAMICS; SEMICONDUCTOR; NANOCRYSTALS; TRANSITIONS; EFFICIENCY; LIGANDS; STATES; LIMIT AB The role of surface termination on phonon-mediated relaxation of an excited electron in quantum dots was investigated using first-principles simulations. The surface terminations of a silicon quantum dot with hydrogen and fluorine atoms lead to distinctively different relaxation behaviors, and the fluorine termination shows a nontrivial relaxation process. The quantum confined electronic states are significantly affected by the surface of the quantum dot, and we find that a particular electronic state dictates the relaxation behavior through its infrequent coupling to neighboring electronic states. Dynamical fluctuation of this electronic state results in a slow shuttling behavior within the manifold of unoccupied electronic states, controlling the overall dynamics of the excited electron with its characteristic frequency of this shuttling behavior. The present work revealed a unique role of surface termination, dictating the hot electron relaxation process in quantum-confined systems in the way that has not been considered previously. C1 [Reeves, Kyle G.; Kanai, Yosuke] Univ N Carolina, Dept Chem, Chapel Hill, NC 27514 USA. [Schleife, Andre] Univ Illinois, Dept Mat Sci & Engn, Champaign, IL 61820 USA. [Correa, Alfredo A.] Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA. RP Kanai, Y (reprint author), Univ N Carolina, Dept Chem, CB 3290, Chapel Hill, NC 27514 USA. EM ykanai@unc.edu RI Kanai, Yosuke/B-5554-2016 FU National Science Foundation [DGE-1144081]; Office of Science of the U.S. Department of Energy [DEAC02-05CH11231]; US Department of Energy at Lawrence Livermore National Laboratory [DE-AC52- 07A27344] FX We would like to thank Oleg V. Prezhdo and Amanda J. Neukirch for insightful discussions on the surface hopping methodology. This material is based upon work supported by the National Science Foundation under Grant No. DGE-1144081. We thank National Energy Research Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DEAC02-05CH11231 for computational resources. Part of this work was performed under the auspices of the US Department of Energy at Lawrence Livermore National Laboratory under contract DE-AC52- 07A27344. NR 30 TC 4 Z9 4 U1 8 U2 19 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6429 EP 6433 DI 10.1021/acs.nanolett.5b01707 PG 5 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 CT7NZ UT WOS:000363003100021 PM 26331672 ER PT J AU Pan, LD Que, YD Chen, H Wang, DF Li, J Shen, CM Xiao, WD Du, SX Gao, HJ Pantelides, ST AF Pan, Lida Que, Yande Chen, Hui Wang, Dongfei Li, Jun Shen, Chengmin Xiao, Wende Du, Shixuan Gao, Hongjun Pantelides, Sokrates T. TI Room-Temperature, Low-Barrier Boron Doping of Graphene SO NANO LETTERS LA English DT Article DE boron-doped graphene; first-principles calculations; scanning tunneling microscopy; scanning tunneling spectroscopy ID NITROGEN-DOPED GRAPHENE; MONOLAYER GRAPHENE; ELECTRONIC-STRUCTURE; CARBON; METALS; SHEETS; GAS AB Doping graphene with boron has been difficult because of high reaction barriers. Here, we describe a low-energy reaction route derived from first-principles calculations and validated by experiments. We find that a boron atom on graphene on a ruthenium(0001) substrate can replace a carbon by pushing it through, with substrate attraction helping to reduce the barrier to only 0.1 eV, implying that the doping can take place at room temperature. High-quality graphene is grown on a Ru(0001) surface and exposed to B2H6. Scanning tunneling microscopy/ spectroscopy and X-ray photoelectron spectroscopy confirmed that boron is indeed incorporated substitutionally without disturbing the graphene lattice. C1 [Pan, Lida; Pantelides, Sokrates T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Pan, Lida; Que, Yande; Chen, Hui; Wang, Dongfei; Li, Jun; Shen, Chengmin; Xiao, Wende; Du, Shixuan; Gao, Hongjun] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. [Pantelides, Sokrates T.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37235 USA. [Pantelides, Sokrates T.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Du, SX (reprint author), Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China. EM sxdu@iphy.ac.cn; pantelides@vanderbilt.edu RI Shen, Chengmin/M-6697-2014; Que, Yande/N-9556-2013; Du, Shixuan/K-7145-2012; OI Shen, Chengmin/0000-0003-4716-9367; Que, Yande/0000-0002-5267-4985; Du, Shixuan/0000-0001-9323-1307; Xiao, Wende/0000-0003-4786-719X FU National Science Foundation of China [51210003, 61390500, 51325204]; National "973" projects of China [2013CBA01601, 2011CB921702]; Chinese Academy of Sciences, SSC; U.S. Department of Energy [DE-FG02-09ER46554]; McMinn Endowment at Vanderbilt University FX This work was supported by grants from the National Science Foundation of China (51210003, 61390500, 51325204), National "973" projects of China (2013CBA01601, 2011CB921702), the Chinese Academy of Sciences, SSC, by the U.S. Department of Energy grant DE-FG02-09ER46554, and by the McMinn Endowment at Vanderbilt University. NR 38 TC 3 Z9 3 U1 15 U2 77 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6464 EP 6468 DI 10.1021/acs.nanolett.5b01839 PG 5 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 CT7NZ UT WOS:000363003100026 PM 26348981 ER PT J AU Chen, ZH Liu, J Qi, YJ Chen, DY Hsu, SL Damodaran, AR He, XQ N'Diaye, AT Rockett, A Martin, LW AF Chen, Zuhuang Liu, Jian Qi, Yajun Chen, Deyang Hsu, Shang-Lin Damodaran, Anoop R. He, Xiaoqing N'Diaye, Alpha T. Rockett, Angus Martin, Lane W. TI 180 degrees Ferroelectric Stripe Nanodomains in BiFeO3 Thin Films SO NANO LETTERS LA English DT Article DE BiFeO3; domain walls; multiferroic; ferroelectric; exchange bias; strain ID PHASE MULTIFERROICS; NANOSCALE CONTROL; DOMAIN CONTROL; EXCHANGE BIAS; BATIO3; WALLS; OXIDE AB There is growing evidence that domain walls in ferroics can possess emergent properties that are absent in the bulk. For example, 180 degrees ferroelectric domain walls in the ferroelectric-antiferromagnetic BiFeO3 are particularly interesting because they have been predicted to possess a range of intriguing behaviors, including electronic conduction and enhanced magnetization. To date, however, ordered arrays of such domain structures have not been reported. Here, we report the observation of 180 degrees stripe nanodomains in (110)-oriented BiFeO3 thin films grown on orthorhombic GdScO3 (010)(O) substrates and their impact on exchange coupling to metallic ferromagnets. Nanoscale ferroelectric 180 degrees stripe domains with {11 (2) over bar} domain walls were observed in films <32 nm thick. With increasing film thickness, we observed a domain structure crossover from the depolarization field-driven 180 degrees stripe nanodomains to 71 degrees ferroelastic domains determined by the elastic energy. These 180 domain walls (which are typically cylindrical or meandering in nature due to a lack of strong anisotropy associated with the energy of such walls) are found to be highly ordered. Additional studies of Co0.9Fe0.1/BiFeO3 heterostructures reveal exchange bias and exchange enhancement in heterostructures based on BiFeO3 with 180 degrees domain walls and an absence of exchange bias in heterostructures based on BiFeO3 with 71 degrees domain walls; suggesting that the 180 degrees domain walls could be the possible source for pinned uncompensated spins that give rise to exchange bias. This is further confirmed by Xray circular magnetic dichroism studies, which demonstrate that films with predominantly 180 degrees domain walls have larger magnetization than those with primarily 71 degrees domain walls. Our results could be useful to extract the structure of domain walls and to explore domain wall functionalities in BiFeO3. C1 [Chen, Zuhuang; Chen, Deyang; Hsu, Shang-Lin; Damodaran, Anoop R.; Martin, Lane W.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Liu, Jian] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Liu, Jian; Martin, Lane W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [N'Diaye, Alpha T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Qi, Yajun] Hubei Univ, Hubei Collaborat Innovat Ctr Adv Organ Chem Mat, Dept Mat Sci & Engn, Key Lab Green Preparat & Applicat Mat,Minist Educ, Wuhan 430062, Peoples R China. [He, Xiaoqing; Rockett, Angus] Univ Illinois, Dept Mat Sci & Engn, Urbana, IL 61801 USA. [He, Xiaoqing; Rockett, Angus] Univ Illinois, Mat Res Lab, Urbana, IL 61801 USA. [Rockett, Angus; Martin, Lane W.] Int Inst Carbon Neutral Res, Nishi Ku, Fukuoka 8190395, Japan. RP Chen, ZH (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM zuhuang@berkeley.edu; lwmartin@berkeley.edu RI Liu, Jian/I-6746-2013; Martin, Lane/H-2409-2011; Chen, Zuhuang/E-7131-2011 OI Liu, Jian/0000-0001-7962-2547; Martin, Lane/0000-0003-1889-2513; Chen, Zuhuang/0000-0003-1912-6490 FU Army Research Office [W911NF-14-1-0104]; Air Force Office of Scientific Research [MURI FA9550-12-1-0471]; Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation of China [11204069, 51472078]; National Science Foundation [DMR-1451219, CMMI-1434147]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; International Institute for Carbon-Neutral Energy Research (WPI I2CNER) - Japanese Ministry of Education, Culture, Sport, Science and Technology FX Z.H.C. and L.W.M. acknowledges the support of the Army Research Office under grant W911NF-14-1-0104 and the Air Force Office of Scientific Research under grant MURI FA9550-12-1-0471. J.L. acknowledges support from the Quantum Materials FWP, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Y.Q. acknowledges support of the National Science Foundation of China under grants 11204069 and 51472078. A.R.D. and L.W.M. acknowledge the support of the National Science Foundation under grants DMR-1451219 and CMMI-1434147, respectively. Part of the work was completed at the Advanced Light Source which 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. A.R. and L.W.M. acknowledge support by the International Institute for Carbon-Neutral Energy Research (WPI I2CNER), sponsored by the Japanese Ministry of Education, Culture, Sport, Science and Technology. We are grateful to Ruijuan Xu for the domain schematic drawing. NR 53 TC 7 Z9 7 U1 17 U2 91 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6506 EP 6513 DI 10.1021/acs.nanolett.5b02031 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CT7NZ UT WOS:000363003100033 PM 26317408 ER PT J AU Strelcov, E Belianinov, A Hsieh, YH Chu, YH Kalinin, SV AF Strelcov, Evgheni Belianinov, Alexei Hsieh, Ying-Hui Chu, Ying-Hao Kalinin, Sergei V. TI Constraining Data Mining with Physical Models: Voltage- and Oxygen Pressure-Dependent Transport in Multiferroic Nanostructures SO NANO LETTERS LA English DT Article DE Bismuth ferrite; cobalt ferrite; oxide heterostructures; multivariate analysis; Bayesian linear unmixing FORC-IV ID DOMAIN-WALLS; LOCAL CONDUCTION; NANOSCALE; INTERFACES; OXIDES; GAS; TRANSITION; DYNAMICS AB Development of new generation electronic devices necessitates understanding and controlling the electronic transport in ferroic, magnetic, and optical materials, which is hampered by two factors. First, the complications of working at the nanoscale, where interfaces, grain boundaries, defects, and so forth, dictate the macroscopic characteristics. Second, the convolution of the response signals stemming from the fact that several physical processes may be activated simultaneously. Here, we present a method of solving these challenges via a combination of atomic force microscopy and data mining analysis techniques. Rational selection of the latter allows application of physical constraints and enables direct interpretation of the statistically significant behaviors in the framework of the chosen physical model, thus distilling physical meaning out of raw data. We demonstrate our approach with an example of deconvolution of complex transport behavior in a bismuth ferrite cobalt ferrite nanocomposite in ambient and ultrahigh vacuum environments. Measured signal is apportioned into four electronic transport patterns, showing different dependence on partial oxygen and water vapor pressure. These patterns are described in terms of Ohmic conductance and Schottky emission models in the light of surface electrochemistry. Furthermore, deep data analysis allows extraction of local dopant concentrations and barrier heights empowering our understanding of the underlying dynamic mechanisms of resistive switching. C1 [Strelcov, Evgheni; Belianinov, Alexei; Kalinin, Sergei V.] Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN 37831 USA. [Strelcov, Evgheni; Belianinov, Alexei; Kalinin, Sergei V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Hsieh, Ying-Hui; Chu, Ying-Hao] Natl Chiao Tung Univ, Dept Mat Sci & Engn, Hsinchu 30010, Taiwan. [Chu, Ying-Hao] Acad Sinica, Inst Phys, Taipei 105, Taiwan. RP Kalinin, SV (reprint author), Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN 37831 USA. EM strelcove@oml.gov RI Kalinin, Sergei/I-9096-2012; Ying-Hao, Chu/A-4204-2008; OI Kalinin, Sergei/0000-0001-5354-6152; Ying-Hao, Chu/0000-0002-3435-9084; Belianinov, Alex/0000-0002-3975-4112 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; National Science Council, R.O.C [NSC-101-2119-M-009-003-MY2]; Ministry of Education [MOE-ATU 101W961]; Center for interdisciplinary science of National Chiao Tung University FX This research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The work at National Chiao Tung University is supported by the National Science Council, R.O.C (NSC-101-2119-M-009-003-MY2), Ministry of Education (MOE-ATU 101W961), and Center for interdisciplinary science of National Chiao Tung University. NR 59 TC 6 Z9 6 U1 8 U2 54 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6650 EP 6657 DI 10.1021/acs.nanolett.5b02472 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CT7NZ UT WOS:000363003100054 PM 26312554 ER PT J AU Polat, BD Keles, O Amine, K AF Polat, B. D. Keles, O. Amine, K. TI Silicon-Copper Helical Arrays for New Generation Lithium Ion Batteries SO NANO LETTERS LA English DT Article DE Lithium-ion batteries; anode; helices; CuSi thin film; glancing angle deposition; ion-assisted deposition ID GLANCING-ANGLE DEPOSITION; THIN-FILMS; ANODES; LI; NANOPARTICLES; PERFORMANCE; COLUMN AB The helical array (with 10 atom % Cu) exhibits 3130 mAh g(-1) with 83% columbic efficiency and retains 83% of its initial discharge capacity after 100th cycle. Homogeneously distributed interspaces between the helical arrays accommodate high volumetric changes upon cycling and copper atoms form a conductive network to buffer the mechanical stress generated in the electrode while minimizing electrochemical agglomeration of Si. Also, ion assistance is believed to enhance the density of the helices at the bottom thus increasing the adhesion. C1 [Polat, B. D.; Keles, O.] Istanbul Tech Univ, Dept Met & Mat Engn, TR-34469 Istanbul, Turkey. [Amine, K.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Keles, O (reprint author), Istanbul Tech Univ, Dept Met & Mat Engn, TR-34469 Istanbul, Turkey. EM ozgulkeles@itu.edu.tr; amine@anl.gov FU [213M511] FX This work is a part of the research project 213M511 approved by The Scientific and Technological Research Council of Turkey (TUBITAK). The authors thank Dr. Levent Eryilmaz, Dr. Robert Erck, Dr. Ali Erdemir, Professor Dr. Sebahattin Gurmen, and Associate Professor Kursat Kazmanh for their contributions to the study and Professor Dr. Gultekin Professor Dr. Mustafa Urgen, Professor Dr. Servet Timur, Sevgin Turkeli, and Huseyin Sezer for their help in accomplishing the SEM, XRD, and CV analyses. NR 31 TC 4 Z9 4 U1 22 U2 111 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6702 EP 6708 DI 10.1021/acs.nanolett.5b02522 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 CT7NZ UT WOS:000363003100062 PM 26393378 ER PT J AU Wang, YF Liao, JH McBride, SP Efrati, E Lin, XM Jaeger, HM AF Wang, Yifan Liao, Jianhui McBride, Sean P. Efrati, Efi Lin, Xiao-Min Jaeger, Heinrich M. TI Strong Resistance to Bending Observed for Nanoparticle Membranes SO NANO LETTERS LA English DT Article DE Nanoparticle; membrane; bending; bending modulus; indentation; persistence length ID NANOCRYSTAL SUPERLATTICES; MECHANICAL-PROPERTIES; GRAPHENE; STRAIN; SHEETS; CRYSTALLINE; ELASTICITY; ASYMMETRY; SILICON; ARRAYS AB We demonstrate how gold nanopartide monolayers can be curled up into hollow scrolls that make it possible to extract both bending and stretching moduli from indentation by atomic force microscopy. We find a bending modulus that is 2 orders of magnitude larger than predicted by standard continuum elasticity, an enhancement we associate with nonlocal microstructural constraints. This finding opens up new opportunities for independent control of resistance to bending and stretching at the nanoscale. C1 [Wang, Yifan; Jaeger, Heinrich M.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Wang, Yifan; Liao, Jianhui; McBride, Sean P.; Efrati, Efi; Jaeger, Heinrich M.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Liao, Jianhui] Peking Univ, Dept Elect, Key Lab Phys & Chem Nanodevices, Beijing 100871, Peoples R China. [Efrati, Efi] Weizmann Inst Sci, Dept Phys Complex Syst, IL-76100 Rehovot, Israel. [Lin, Xiao-Min] Argonne Natl Lab, Cetr Nanoscale Mat, Argonne, IL 60439 USA. RP Wang, YF (reprint author), Univ Chicago, Dept Phys, 5720 S Ellis Ave, Chicago, IL 60637 USA. EM yifanw@uchicago.edu OI Wang, Yifan/0000-0003-2284-520X FU NSF [DMR-1207204, DMR-1508110]; Chicago MRSEC under NSF [DMR-0820054, DMR-1420709]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Ministry of Science and Technology, PRC [2011CB933001, 2012CB932702]; National Natural Science Foundation of China [60971001]; Simons foundation FX We thank Ed Barry, Pongsakorn Kanjanaboos, Ivo Peters, Tom Witten, and Qm Xu for many stimulating discussions. The work was supported by the NSF through grants DMR-1207204 and DMR-1508110 and through the Chicago MRSEC under NSF DMR-0820054 and DMR-1420709. 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. J.L. acknowledges fellowship support from the Ministry of Science and Technology, PRC (no. 2011CB933001, 2012CB932702) and the National Natural Science Foundation of China (no. 60971001) and thanks the University of Chicago for its hospitality during his stay there. E.E. acknowledges support from the Simons foundation. NR 31 TC 5 Z9 5 U1 6 U2 37 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6732 EP 6737 DI 10.1021/acs.nanolett.5b02587 PG 6 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CT7NZ UT WOS:000363003100067 PM 26313627 ER PT J AU Fu, A Gao, HW Petrov, P Yang, PD AF Fu, Anthony Gao, Hanwei Petrov, Petar Yang, Peidong TI Widely Tunable Distributed Bragg Reflectors Integrated into Nanowire Waveguides SO NANO LETTERS LA English DT Article DE Distributed Bragg Reflectors; nanowire; photonics; gallium nitride; waveguides; selected-area spectroscopy ID SUBWAVELENGTH PHOTONICS INTEGRATION; SEMICONDUCTOR NANOWIRES; REFRACTIVE-INDEXES; OPTICAL SENSORS; WAVELENGTH; LASERS; HETEROSTRUCTURES; ULTRAVIOLET; CRYSTAL AB Periodic structures with dimensions on the order of the wavelength of light can tailor and improve the performance of optical components, and they can enable the creation of devices with new functionalities. For example, distributed Bragg reflectors (DBRs), which are created by periodic modulations in a structure's dielectric medium, are essential in dielectric mirrors, vertical cavity surface emitting lasers, fiber Bragg gratings, and single-frequency laser diodes. This work introduces nanoscale DBRs integrated directly into gallium nitride (GaN) nanowire waveguides. Photonic band gaps that are tunable across the visible spectrum are demonstrated by precisely controlling the grating's parameters. Numerical simulations indicate that in-wire DBRs have significantly larger reflection coefficients in comparison with the nanowire's end facet. By comparing the measured spectra with the simulated spectra, the index of refraction of the GaN nanowire waveguides was extracted to facilitate the design of photonic coupling structures that are sensitive to phase-matching conditions. This work indicates the potential to design nanowire-based devices with improved performance for optical resonators and optical routing. C1 [Fu, Anthony; Gao, Hanwei; Petrov, Petar; Yang, Peidong] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Yang, Peidong] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Fu, Anthony; Gao, Hanwei; Yang, Peidong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Gao, Hanwei] Florida State Univ, Dept Phys, Tallahassee, FL 32306 USA. RP Yang, PD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM p_yang@berkeley.edu RI Foundry, Molecular/G-9968-2014; Gao, Hanwei/B-3634-2010 FU Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; National Science Foundation Center of Integrated Nanomechanical Systems (NSF COINS) [0832819] FX The authors thank Dr. Sarah Brittman for invaluable discussions during the preparation of the manuscript. The authors also thank Dr. Stefano Cabrini, Dr. Simone Sassolini, and Dr. Shaul Aloni for helpful discussions throughout the duration of this work. This work was supported by The Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 (P-Chem). This work made use of the imaging and fabrication facilities in the Molecular Foundry at the Lawrence Berkeley National Laboratory, the Marvell Nanofabrication Laboratory at the University of California, Berkeley, and the computing clusters in the Molecular Graphics and Computation Facility at the University of California, Berkeley. A.F. acknowledges the support from the National Science Foundation Center of Integrated Nanomechanical Systems (NSF COINS) under Contract No. 0832819. NR 34 TC 6 Z9 6 U1 11 U2 59 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6909 EP 6913 DI 10.1021/acs.nanolett.5b02839 PG 5 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 CT7NZ UT WOS:000363003100094 PM 26379092 ER PT J AU Chen, YP Xie, YE Yang, SYA Pan, H Zhang, F Cohen, ML Zhang, SB AF Chen, Yuanping Xie, Yuee Yang, Shengyuan A. Pan, Hui Zhang, Fan Cohen, Marvin L. Zhang, Shengbai TI Nanostructured Carbon Allotropes with Weyl-like Loops and Points SO NANO LETTERS LA English DT Article DE Graphene network; Weyl semimetal; Weyl-like loops; Weyl-like points; flat surface band; surface Fermi arc ID TOPOLOGICAL INSULATORS; GRAPHENE; 3D AB Carbon allotropes are subject of intense investigations for their superb structural, electronic, and chemical properties, but not for topological band properties because of the lack of strong spin-orbit coupling (SOC). Here, we show that conjugated p-orbital interactions, common to most carbon allotropes, can in principle produce a new type of topological band structure, forming the so-called Weyl-like semimetal in the absence of SOC. Taking a structurally stable interpenetrated graphene network (IGN) as example, we show, by first-principles calculations and tight-binding modeling, that its Fermi surface is made of two symmetry-protected Weyl-like loops with linear dispersion along perpendicular directions. These loops are reduced to Weyl-like points upon breaking of the inversion symmetry. Because of the topological properties of these band-structure anomalies, remarkably, at a surface terminated by vacuum there emerges a flat band in the loop case and two Fermi arcs in the point case. These topological carbon materials may also find applications in the fields of catalysts. C1 [Chen, Yuanping; Xie, Yuee] Xiangtan Univ, Sch Phys & Optoelect, Xiangtan 411105, Hunan, Peoples R China. [Chen, Yuanping; Zhang, Shengbai] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA. [Yang, Shengyuan A.] Singapore Univ Technol & Design, Res Lab Quantum Mat & EPD Pillar, Singapore 487372, Singapore. [Pan, Hui] Beihang Univ, Dept Phys, Beijing 100191, Peoples R China. [Zhang, Fan] Univ Texas Dallas, Dept Phys, Richardson, TX 75080 USA. [Cohen, Marvin L.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Cohen, Marvin L.] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Chen, YP (reprint author), Xiangtan Univ, Sch Phys & Optoelect, Xiangtan 411105, Hunan, Peoples R China. EM chenyp@xtu.edu.cn; shengyuan_yang@sutd.edu.sg; zhang@utdallas.edu; zhangs9@rpi.edu RI Pan, Hui/F-1832-2011; Yang, Shengyuan/L-2848-2014 OI Yang, Shengyuan/0000-0001-6003-1501 FU National Natural Science Foundation of China [11474243, 51376005, 11204262]; UT Dallas research enhancement funds; NSF [DMR-10-1006184]; Lawrence Berkeley National Laboratory through the Office of Basic Science, US DOE [DE-AC02-05CH11231]; US DOE [DE-SC0002623]; [SUTD-SRG-EPD2013062] FX We thank H. Wang, D. West, and D. L. Deng for useful discussions. Y.C. and Y.X. acknowledge support by the National Natural Science Foundation of China (Nos. 11474243, 51376005 and 11204262). S.A.Y. acknowledges support by funding SUTD-SRG-EPD2013062. F.Z. acknowledges support by UT Dallas research enhancement funds. M.L.C. acknowledges support by NSF Grant No. DMR-10-1006184, and the theory program at the Lawrence Berkeley National Laboratory through the Office of Basic Science, US DOE under Contract No. DE-AC02-05CH11231. S.Z. acknowledges support by US DOE under Grant No. DE-SC0002623. NR 55 TC 25 Z9 25 U1 20 U2 48 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 6974 EP 6978 DI 10.1021/acs.nanolett.5b02978 PG 5 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 CT7NZ UT WOS:000363003100104 PM 26426355 ER PT J AU Luo, LL Zhao, P Yang, H Liu, BR Zhang, JG Cui, Y Yu, GH Zhang, SL Wang, CM AF Luo, Langli Zhao, Peng Yang, Hui Liu, Borui Zhang, Ji-Guang Cui, Yi Yu, Guihua Zhang, Sulin Wang, Chong-Min TI Surface Coating Constraint Induced Self-Discharging of Silicon Nanoparticles as Anodes for Lithium Ion Batteries SO NANO LETTERS LA English DT Article DE Si anode; polymer coating; mechanical constraint; self-discharge ID TRANSMISSION ELECTRON-MICROSCOPY; LONG CYCLE LIFE; ELECTROCHEMICAL LITHIATION; CRYSTALLINE SILICON; COATED SILICON; SI; NANOWIRES; PERFORMANCE; COMPOSITE; KINETICS AB One of the key challenges of Si-based anodes for lithium ion batteries is the large volume change upon lithiation and delithiation, which commonly leads to electrochemi-mechanical degradation and subsequent fast capacity fading. Recent studies have shown that applying nanometer-thick coating layers on Si nanoparticle (SiNPs) enhances cyclability and capacity retention. However, it is far from clear how the coating layer function from the point of view of both surface chemistry and electrochemi-mechanical effect. Herein, we use in situ transmission electron microscopy to investigate the lithiation/delithiation kinetics of SiNPs coated with a conductive polymer, polypyrrole (PPy). We discovered that this coating layer can lead to "self-delithiation" or "self-discharging" at different stages of lithiation. We rationalized that the self-discharging is driven by the internal compressive stress generated inside the lithiated SiNPs due to the constraint effect of the coating layer. We also noticed that the critical size of lithiation-induced fracture of SiNPs is increased from similar to 150 nm for bare SiNPs to similar to 380 nm for the PPy-coated SiNPs, showing a mechanically protective role of the coating layer. These observations demonstrate both beneficial and detrimental roles of the surface coatings, shedding light on rational design of surface coatings for silicon to retain high-power and high capacity as anode for lithium ion batteries. C1 [Luo, Langli; Wang, Chong-Min] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Zhao, Peng; Yang, Hui; Zhang, Sulin] Penn State Univ, Engn Sci & Mech & Bioengn, University Pk, PA 16801 USA. [Liu, Borui; Yu, Guihua] Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. [Liu, Borui; Yu, Guihua] Univ Texas Austin, Dept Mech Engn, Austin, TX 78712 USA. [Zhang, Ji-Guang] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. [Cui, Yi] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Cui, Yi] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA. RP Yu, GH (reprint author), Univ Texas Austin, Mat Sci & Engn Program, Austin, TX 78712 USA. EM ghyu@austin.utexas.edu; suz10@psu.edu; Chongmin.Wang@pnnl.gov RI Zhang, Sulin /E-6457-2010; Luo, Langli/B-5239-2013; YANG, HUI/H-6996-2012; OI YANG, HUI/0000-0002-2628-4676; Luo, Langli/0000-0002-6311-051X FU Office of Vehicle Technologies of the U.S. Department of Energy under the Advanced Batteries Materials Research (BMR) [DE-AC02-05CH11231, 18769, DE-AC-36-08GO28308]; Laboratory Directed Research and Development Program as part of the Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL); DOE's Office of Biological and Environmental Research; DOE [DE-AC05-76RLO1830]; NSF-CMMI [0900692]; National Science Foundation [CMMI-1537894]; 3M Nontenured Faculty Award FX This work at PNNL and Stanford is 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, Subcontract No. 18769 and DE-AC-36-08GO28308 under the Advanced Batteries Materials Research (BMR). The in situ microscopic study described in this paper is supported by the Laboratory Directed Research and Development Program as part of the Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL). The work was conducted in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at PNNL. PNNL is operated by Battelle for the DOE under Contract DE-AC05-76RLO1830. H.Y. and S.L.Z acknowledge the support by the NSF-CMMI (Grant 0900692). G.Y. acknowledges the financial support from National Science Foundation (CMMI-1537894) and 3M Nontenured Faculty Award. NR 46 TC 16 Z9 17 U1 34 U2 173 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 7016 EP 7022 DI 10.1021/acs.nanolett.5b03047 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 CT7NZ UT WOS:000363003100112 PM 26414120 ER PT J AU Jin, HE Jang, J Chung, J Lee, HJ Wang, E Lee, SW Chung, WJ AF Jin, Hyo-Eon Jang, Jaein Chung, Jinhyo Lee, Hee Jung Wang, Eddie Lee, Seung-Wuk Chung, Woo-Jae TI Biomimetic Self-Templated Hierarchical Structures of Collagen-Like Peptide Amphiphiles SO NANO LETTERS LA English DT Article DE self-templating; biomimetic hierarchical structure; collagen-like peptide amphiphile; nanofiber; liquid crystalline assembly; tissue regeneration ID MIMETIC PEPTIDE; LIQUID-CRYSTALS; BONE APATITE; IN-VITRO; NANOFIBERS; NANOSTRUCTURES; REGENERATION; ORIENTATION; ASSEMBLIES; NUCLEATION AB Developing hierarchically structured biomaterials with tunable chemical and physical properties like those found in nature is critically important to regenerative medicine and studies on tissue morphogenesis. Despite advances in materials synthesis and assembly processes, our ability to control hierarchical assembly using fibrillar biomolecules remains limited. Here, we developed a bioinspired approach to create collagen-like materials through directed evolutionary screening and directed self-assembly. We first synthesized peptide amphiphiles by coupling phage display-identified collagen-like peptides to long-chain fatty acids. We then assembled the amphiphiles into diverse, hierarchically organized, nanofibrous structures using directed self-assembly based on liquid crystal flow and its controlled deposition. The resulting structures sustained and directed the growth of bone cells and hydroxyapatite biominerals. We believe these self-assembling collagen-like amphiphiles could prove useful in the structural design of tissue regenerating materials. C1 [Jin, Hyo-Eon; Lee, Hee Jung; Wang, Eddie; Lee, Seung-Wuk; Chung, Woo-Jae] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Jin, Hyo-Eon; Lee, Seung-Wuk; Chung, Woo-Jae] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Jang, Jaein; Chung, Jinhyo; Chung, Woo-Jae] Sungkyunkwan Univ, Coll Biotechnol & Bioengn, Dept Genet Engn, Suwon 440746, Gyeonggi Do, South Korea. RP Lee, SW (reprint author), Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. EM leesw@berkeley.edu; wjchung@skku.edu OI Wang, Eddie/0000-0002-9814-0102 FU National Science Foundation Early Career Development Award [DMR-0747713]; U.S. Army Engineering Research Development Center [W912HZ-11-2-0047]; Basic Science Research Program through the National Research Foundation of Korea (NRP) - Ministry of Science, ICT AMP; Future Planning [2015037593] FX The authors gratefully acknowledge financial support from the National Science Foundation Early Career Development Award (DMR-0747713) (S.W.L.), U.S. Army Engineering Research Development Center (W912HZ-11-2-0047) (S.W.L.), and the Basic Science Research Program through the National Research Foundation of Korea (NRP) funded by the Ministry of Science, ICT & Future Planning (2015037593). We also thank K. Braam for the XPS analysis. NR 46 TC 6 Z9 6 U1 25 U2 74 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 7138 EP 7145 DI 10.1021/acs.nanolett.5b03313 PG 8 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CT7NZ UT WOS:000363003100130 PM 26392232 ER PT J AU Lee, J Brennan, MB Wilton, R Rowland, CE Rozhkova, EA Forrester, S Hannah, DC Carlson, J Shevchenko, EV Schabacker, DS Schaller, RD AF Lee, Joonseok Brennan, Melissa B. Wilton, Rosemarie Rowland, Clare E. Rozhkova, Elena A. Forrester, Sara Hannah, Daniel C. Carlson, Julia Shevchenko, Elena V. Schabacker, Daniel S. Schaller, Richard D. TI Fast, Ratiometric FRET from Quantum Dot Conjugated Stabilized Single Chain Variable Fragments for Quantitative Botulinum Neurotoxin Sensing SO NANO LETTERS LA English DT Article DE botulinum neurotoxin; FRET; protein sensor; scFv; quantum dot; microarray ID ENERGY-TRANSFER; MOLECULAR EVOLUTION; ESCHERICHIA-COLI; TOXIN; TECHNOLOGIES; DIAGNOSTICS; ANTIBODIES; SEROTYPES; AFFINITY; DOMAIN AB Botulinum neurotoxin (BoNT) presents a significant hazard under numerous realistic scenarios. The standard detection scheme for this fast-acting toxin is a lab-based mouse lethality assay that is sensitive and specific, but slow (similar to 2 days) and requires expert administration. As such, numerous efforts have aimed to decrease analysis time and reduce complexity. Here, we describe a sensitive ratiometric fluorescence resonance energy transfer scheme that utilizes highly photostable semiconductor quantum dot (QD) energy donors and chromophore conjugation to compact, single chain variable antibody fragments (scFvs) to yield a fast, fieldable sensor for BoNT with a 20-40 pM detection limit, toxin quantification, adjustable dynamic range, sensitivity in the presence of interferents, and sensing times as fast as 5 min. Through a combination of mutations, we achieve stabilized scFv denaturation temperatures of more than 60 degrees C, which bolsters fieldability. We also describe adaptation of the assay into a microarray format that offers persistent monitoring, reuse, and multiplexing. C1 [Lee, Joonseok; Rowland, Clare E.; Rozhkova, Elena A.; Shevchenko, Elena V.; Schaller, Richard D.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Brennan, Melissa B.; Wilton, Rosemarie] Argonne Natl Lab, Biosci, Argonne, IL 60439 USA. [Rowland, Clare E.; Hannah, Daniel C.; Schaller, Richard D.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Forrester, Sara; Schabacker, Daniel S.] Argonne Natl Lab, Global Secur Sci, Argonne, IL 60439 USA. [Carlson, Julia] Univ Wisconsin, Coll Agr & Life Sci, Madison, WI 53706 USA. RP Wilton, R (reprint author), Argonne Natl Lab, Biosci, Argonne, IL 60439 USA. EM rwilton@anl.gov; schaller@anl.gov FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Argonne National Laboratory Director's Postdoctoral Fellowship; National Science Foundation Graduate Research Fellowships [DGE-0824162] FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-06CH11357. 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. J.L. was supported by an Argonne National Laboratory Director's Postdoctoral Fellowship. C.E.R. and D.C.H. acknowledge support by National Science Foundation Graduate Research Fellowships under Grant No. DGE-0824162. We gratefully acknowledge the late Dr. Fred Stevens for developing the antibody stabilization approaches used in this work. NR 29 TC 8 Z9 8 U1 7 U2 50 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD OCT PY 2015 VL 15 IS 10 BP 7161 EP 7167 DI 10.1021/acs.nanolett.5b03442 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 CT7NZ UT WOS:000363003100133 PM 26397120 ER PT J AU Zhang, ZY Kenny, SJ Hauser, M Li, W Xu, K AF Zhang, Zhengyang Kenny, Samuel J. Hauser, Margaret Li, Wan Xu, Ke TI Ultrahigh-throughput single-molecule spectroscopy and spectrally resolved super-resolution microscopy SO NATURE METHODS LA English DT Article ID OPTICAL RECONSTRUCTION MICROSCOPY; FLUORESCENCE NANOSCOPY; ROOM-TEMPERATURE; PROBES; FLUOROPHORES; STORM AB By developing a wide-field scheme for spectral measurement and implementing photoswitching, we synchronously obtained the fluorescence spectra and positions of 106 single molecules in labeled cells in minutes, which consequently enabled spectrally resolved, 'true-color' super-resolution microscopy. The method, called spectrally resolved stochastic optical reconstruction microscopy (SR-STORM), achieved cross-talk free three-dimensional (3D) imaging for four dyes 10 nm apart in emission spectrum. Excellent resolution was obtained for every channel, and 3D localizations of all molecules were automatically aligned within one imaging path. C1 [Zhang, Zhengyang; Kenny, Samuel J.; Hauser, Margaret; Li, Wan; Xu, Ke] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Zhang, Zhengyang; Xu, Ke] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Xu, K (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM xuk@berkeley.edu RI Xu, Ke/A-9476-2011; Li, Wan/H-1038-2016; OI Xu, Ke/0000-0002-2788-194X; Li, Wan/0000-0001-5751-3550; Hauser, Margaret/0000-0002-0911-8000 FU College of Chemistry at UC Berkeley; Lawrence Berkeley National Laboratory FX We thank S. Lee, A. Chiu and S. Moon for help in sample preparation and M. Wojcik for discussion. This work was partly supported by the College of Chemistry at UC Berkeley and the Lawrence Berkeley National Laboratory. NR 20 TC 15 Z9 15 U1 11 U2 45 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1548-7091 EI 1548-7105 J9 NAT METHODS JI Nat. Methods PD OCT PY 2015 VL 12 IS 10 BP 935 EP 938 DI 10.1038/NMETH.3528 PG 4 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA CT3IE UT WOS:000362699600020 PM 26280329 ER PT J AU Barad, BA Echols, N Wang, RYR Cheng, Y DiMaio, F Adams, PD Fraser, JS AF Barad, Benjamin A. Echols, Nathaniel Wang, Ray Yu-Ruei Cheng, Yifan DiMaio, Frank Adams, Paul D. Fraser, James S. TI EMRinger: side chain directed model and map validation for 3D cryo-electron microscopy SO NATURE METHODS LA English DT Article ID CRYO-EM; ELECTRON CRYOMICROSCOPY; ROTAMER LIBRARY; ION-CHANNEL; CRYSTALLOGRAPHY; RECONSTRUCTIONS; REFINEMENT; PROTEINS AB Advances in high-resolution cryo-electron microscopy (cryo-EM) require the development of validation metrics to independently assess map quality and model geometry. We report EMRinger, a tool that assesses the precise fitting of an atomic model into the map during refinement and shows how radiation damage alters scattering from negatively charged amino acids. EMRinger (https://github.com/fraser-lab/EMRinger) will be useful for monitoring progress in resolving and modeling high-resolution features in cryo-EM. C1 [Barad, Benjamin A.; Fraser, James S.] Univ Calif San Francisco, Dept Bioengn & Therapeut Sci, San Francisco, CA 94143 USA. [Barad, Benjamin A.] Univ Calif San Francisco, Grad Grp Biophys, San Francisco, CA 94143 USA. [Echols, Nathaniel; Adams, Paul D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Wang, Ray Yu-Ruei] Univ Washington, Grad Program Biol Phys Struct & Design, Seattle, WA 98195 USA. [Wang, Ray Yu-Ruei; DiMaio, Frank] Univ Washington, Dept Biochem, Seattle, WA 98195 USA. [Cheng, Yifan] Univ Calif San Francisco, Dept Biochem & Biophys, Keck Adv Microscopy Lab, San Francisco, CA 94143 USA. [DiMaio, Frank] Inst Prot Design, Seattle, WA USA. [Adams, Paul D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. RP Fraser, JS (reprint author), Univ Calif San Francisco, Dept Bioengn & Therapeut Sci, San Francisco, CA 94143 USA. EM james.fraser@ucsf.edu RI Adams, Paul/A-1977-2013; OI Adams, Paul/0000-0001-9333-8219; Fraser, James/0000-0002-5080-2859 FU US National Institutes of Health (NIH) [T32GM008284]; US NIH [GM082893, GM098672, GM082250, GM063210, 0D009180, GM110580]; Phenix Industrial Consortium; US Department of Energy [DE-AC02-05CH11231]; Searle Scholar award from the Kinship Foundation; Pew Scholar award from the Pew Charitable Trusts; Packard Fellow award from the Lucille and David Packard Foundation; US National Science Foundation [STC-1231306]; UCSF-SABRE Innovation grant FX This work benefited from helpful discussions with D. Agard, D. Baker, E. Green, C. Greenberg, A. Frost and S. Scheres. B.A.B. is supported by US National Institutes of Health (NIH) training grant T32GM008284. Y.C. is supported by US NIH grants GM082893, GM098672 and GM082250. N.E. and P.D.A. are supported by US NIH grant GM063210, the Phenix Industrial Consortium and, in part, by the US Department of Energy under contract DE-AC02-05CH11231. J.S.F. is supported by a Searle Scholar award from the Kinship Foundation, a Pew Scholar award from the Pew Charitable Trusts, a Packard Fellow award from the Lucille and David Packard Foundation, US NIH grants 0D009180 and GM110580, US National Science Foundation grant STC-1231306 and a UCSF-SABRE Innovation grant. NR 28 TC 17 Z9 17 U1 3 U2 9 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1548-7091 EI 1548-7105 J9 NAT METHODS JI Nat. Methods PD OCT PY 2015 VL 12 IS 10 BP 943 EP 946 DI 10.1038/NMETH.3541 PG 4 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA CT3IE UT WOS:000362699600022 PM 26280328 ER PT J AU Todhunter, ME Jee, NY Hughes, AJ Coyle, MC Cerchiari, A Farlow, J Garbe, JC LaBarge, MA Desai, TA Gartner, ZJ AF Todhunter, Michael E. Jee, Noel Y. Hughes, Alex J. Coyle, Maxwell C. Cerchiari, Alec Farlow, Justin Garbe, James C. LaBarge, Mark A. Desai, Tejal A. Gartner, Zev J. TI Programmed synthesis of three-dimensional tissues SO NATURE METHODS LA English DT Article ID ONCOGENIC K-RAS; BRANCHING MORPHOGENESIS; EPITHELIAL-CELLS; ARCHITECTURE; CANCER; OLIGONUCLEOTIDES; ORGANIZATION; MIGRATION; DYNAMICS; CULTURES AB Reconstituting tissues from their cellular building blocks facilitates the modeling of morphogenesis, homeostasis and disease in vitro. Here we describe DNA-programmed assembly of cells (DPAC), a method to reconstitute the multicellular organization of organoid-like tissues having programmed size, shape, composition and spatial heterogeneity. DPAC uses dissociated cells that are chemically functionalized with degradable oligonucleotide 'Velcro', allowing rapid, specific and reversible cell adhesion to other surfaces coated with complementary DNA sequences. DNA-patterned substrates function as removable and adhesive templates, and layer-by-layer DNA-programmed assembly builds arrays of tissues into the third dimension above the template. DNase releases completed arrays of organoid-like microtissues from the template concomitant with full embedding in a variety of extracellular matrix (ECM) gels. DPAC positions subpopulations of cells with single-cell spatial resolution and generates cultures several centimeters long. We used DPAC to explore the impact of ECM composition, heterotypic cell-cell interactions and patterns of signaling heterogeneity on collective cell behaviors. C1 [Todhunter, Michael E.; Jee, Noel Y.; Hughes, Alex J.; Coyle, Maxwell C.; Cerchiari, Alec; Farlow, Justin; Garbe, James C.; Gartner, Zev J.] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA. [Todhunter, Michael E.; Farlow, Justin; Gartner, Zev J.] Univ Calif San Francisco, Tetrad Grad Program, San Francisco, CA 94143 USA. [Jee, Noel Y.; Desai, Tejal A.; Gartner, Zev J.] Univ Calif San Francisco, Chem & Chem Biol Grad Program, San Francisco, CA 94143 USA. [Cerchiari, Alec; Desai, Tejal A.] Univ Calif San Francisco, Dept Bioengn & Therapeut Sci, San Francisco, CA 94143 USA. [Cerchiari, Alec; Desai, Tejal A.; Gartner, Zev J.] Univ Calif Berkeley, Grad Program Bioengn, Berkeley, CA 94720 USA. [Cerchiari, Alec; Desai, Tejal A.; Gartner, Zev J.] Univ Calif San Francisco, Berkeley, CA USA. [Garbe, James C.; LaBarge, Mark A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Gartner, Zev J.] Univ Calif San Francisco, Ctr Syst & Synthet Biol, San Francisco, CA 94143 USA. RP Gartner, ZJ (reprint author), Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA. EM zev.gartner@ucsf.edu OI Hughes, Alex/0000-0001-6801-3455 FU Department of Defense Breast Cancer Research Program [W81XWH-10-1-1023, W81XWH-13-1-0221]; US National Institutes of Health common fund [DP2 HD080351-01]; Sidney Kimmel Foundation; US National Science Foundation [MCB-1330864]; University of California, San Francisco; Center for Systems and Synthetic Biology (National Institute of General Medical Sciences Systems Biology Center) [P50 GM081879]; US Department of Defense through the National Defense Science and Engineering program FX The authors thank K. Monahan (University of California, San Francisco) for providing CAD cells, B. Boldajipour and the members of the Krummel lab (University of California, San Francisco) for providing bone marrow dendritic cells, J. Liu (University of California, San Francisco) for sharing MCF10A and derivative cell lines expressing H2B-fluorescent proteins, C. Mosher for technical help with the Nano eNabler, and M. Riel-Mehan for help with illustration. This work was supported by the Department of Defense Breast Cancer Research Program (W81XWH-10-1-1023 and W81XWH-13-1-0221 to Z.J.G.); US National Institutes of Health common fund (DP2 HD080351-01 to Z.J.G.); Sidney Kimmel Foundation; US National Science Foundation (MCB-1330864 to Z.J.G.); and University of California, San Francisco, Program in Breakthrough Biomedical Research. Z.J.G. is supported by the University of California, San Francisco, Center for Systems and Synthetic Biology (National Institute of General Medical Sciences Systems Biology Center grant P50 GM081879). A.C. was supported by the US Department of Defense through the National Defense Science and Engineering program. NR 34 TC 19 Z9 20 U1 13 U2 38 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1548-7091 EI 1548-7105 J9 NAT METHODS JI Nat. Methods PD OCT PY 2015 VL 12 IS 10 BP 975 EP 981 DI 10.1038/NMETH.3553 PG 7 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA CT3IE UT WOS:000362699600030 PM 26322836 ER PT J AU Sugama, T Pyatina, T Redline, E McElhanon, J Blankenship, D AF Sugama, Toshifumi Pyatina, Tatiana Redline, Erica McElhanon, James Blankenship, Douglas TI Degradation of different elastomeric polymers in simulated geothermal environments at 300 degrees C SO POLYMER DEGRADATION AND STABILITY LA English DT Article DE Elastomer; FKM; FFKM; EPDM; FEPM; Thermal degradation; Chemical degradation ID DIENE MONOMER EPDM; THERMAL-DEGRADATION; FLUOROELASTOMER BEARINGS; SILICONE RUBBERS; FUEL-CELL; POLYSILOXANE; PROPYLENE; OXIDATION; ACID; COMPOSITE AB This study evaluates the degradation of six different elastomeric polymers used for O-rings: EPDM, FEPM, type I- and II-FKM, FFKM, and FSR, in five different simulated geothermal environments at 300 degrees C: 1) non-aerated steam/cooling cycles, 2) aerated steam/cooling cycles, 3) water-based drilling fluid, 4) CO2-rich geo-brine fluid, and, 5) heat cool water quenching cycles. The factors assessed included the extent of oxidation, changes in thermal behavior, micro-defects, permeation of ionic species from the test environments into the O-rings, silicate-related scale-deposition, and changes in the O-rings' elastic modulus. The reliability of the O-rings to maintain their integrity depended on the elastomeric polymer composition and the exposure environment. FSR disintegrated while EPDM was oxidized only to some degree in all the environments, FKM withstood heat-water quenching but underwent chemical degradation, FEPM survived in all the environments with the exception of heat-water quenching where it underwent severe oxidation-induced degradation, and FFKM displayed outstanding compatibility with all the tested environments. This paper discusses the degradation mechanisms of the polymers under the aforementioned conditions. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Sugama, Toshifumi; Pyatina, Tatiana] Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA. [Redline, Erica; McElhanon, James; Blankenship, Douglas] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Pyatina, T (reprint author), Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA. EM tpyatina@bnl.gov FU Geothermal Technologies Office in the US Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE), under US DOE, Washington, DC [DE-AC02-98CH 10886]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This publication was based on the work supported by the Geothermal Technologies Office in the US Department of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE), under the auspices of the US DOE, Washington, DC, under Contract No. DE-AC02-98CH 10886.; 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. We would like to thank Nicholas Giron and Douglas Brunson for their assistance in preparing samples for modulus profiling tests. NR 37 TC 0 Z9 0 U1 5 U2 22 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0141-3910 EI 1873-2321 J9 POLYM DEGRAD STABIL JI Polym. Degrad. Stabil. PD OCT PY 2015 VL 120 BP 328 EP 339 DI 10.1016/j.polymdegradstab.2015.07.010 PG 12 WC Polymer Science SC Polymer Science GA CT6MJ UT WOS:000362926800036 ER PT J AU Bradbury, AR Pluckthun, A AF Bradbury, Andrew R. M. Plueckthun, Andreas TI Getting to reproducible antibodies: the rationale for sequenced recombinant characterized reagents SO PROTEIN ENGINEERING DESIGN & SELECTION LA English DT Editorial Material ID ANTI-DNA HYBRIDOMA; VALIDATION; PROTEINS; BINDING C1 [Bradbury, Andrew R. M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Plueckthun, Andreas] Univ Zurich, Dept Biochem, CH-8057 Zurich, Switzerland. RP Bradbury, AR (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM amb@lanl.gov; plueckthun@bioc.uzh.ch OI Bradbury, Andrew/0000-0002-5567-8172; Pluckthun, Andreas/0000-0003-4191-5306 NR 21 TC 5 Z9 5 U1 0 U2 2 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1741-0126 EI 1741-0134 J9 PROTEIN ENG DES SEL JI Protein Eng. Des. Sel. PD OCT PY 2015 VL 28 IS 10 SI SI BP 303 EP 305 DI 10.1093/protein/gzv051 PG 3 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology GA CT5GN UT WOS:000362837000001 PM 26446960 ER PT J AU Pitarka, A Al-Amri, A Pasyanos, ME Rodgers, AJ Mellors, RJ AF Pitarka, Arben Al-Amri, Abdullah Pasyanos, Michael E. Rodgers, Arthur J. Mellors, Robert J. TI Long-Period Ground Motion in the Arabian Gulf from Earthquakes in the Zagros Mountains Thrust Belt SO PURE AND APPLIED GEOPHYSICS LA English DT Article ID CRUSTAL STRUCTURE; UPPER-MANTLE; P-WAVE; PROPAGATION; PLATFORM; ATTENUATION; SHIELD; MODEL; LG AB The Arabian Gulf is adjacent to the Zagros Mountains, one of the most seismically active regions in the world. We observe that broadband seismic records of Zagros earthquakes recorded on the Arabian side of the Gulf display long-duration surface waves. While shorter periods (< 1 s) are attenuated from crossing the deep sediments (> 10 km) of the Gulf basin, the long-period energy is enhanced and transmitted efficiently. Consequently, large earthquakes in the Zagros could result in amplified ground motions at long periods (2-10 s) relative to average behavior. Such ground motions are of concern for large engineered structures, such as tall buildings and long bridges with resonant periods in the same period range. Here we present results of investigations of the characteristics of ground motions recorded on the western shore of the Gulf from selected earthquakes in the Zagros Mountains region. Exceptionally, long-duration seismic waves, as compared with standard models, are shown to occur with periods of 2-10 s. This may be due to waveguide effects in the deep sedimentary basin structure of the Arabian Platform. In addition to analyzing recorded ground motion we performed 3D wave propagation simulations using a finite difference method and experimental velocity models of the Gulf, with different shallow sedimentary layers structures. The simulation results confirm our hypothesis that long-period waves with extremely long duration and relatively large amplitudes are caused by the geometry of the basin sedimentary layers and, to some extent, by shallow earthquake depths. Combined effects of basin edge geometry with sharp velocity contrasts and shallow sources (< 10 km) on the eastern side of the Arabian Gulf can cause large long-period ground motion on the western side of the Gulf. In contrast, the short-period content of ground motion (< 2 s) at long distances is relatively weak. This is mainly due to wave propagation scattering and attenuation in the shallow sedimentary layers of the Gulf basin. C1 [Pitarka, Arben; Pasyanos, Michael E.; Rodgers, Arthur J.; Mellors, Robert J.] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94551 USA. [Al-Amri, Abdullah] King Saud Univ, Dept Geol & Geophys, Riyadh 11451, Saudi Arabia. RP Pitarka, A (reprint author), Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, 7000 East Ave,L-046,POB 808, Livermore, CA 94551 USA. EM pitarka1@llnl.gov RI Pasyanos, Michael/C-3125-2013; Mellors, Robert/K-7479-2014; pitarka, arben/K-5491-2014 OI Mellors, Robert/0000-0002-2723-5163; FU National Plan for Science, Technology, and Innovation at King Abdulaziz City for Science and Technology (KACST), Saudi Arabia [09-INF945-02]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors would like express their gratitude to the National Plan for Science, Technology, and Innovation at King Abdulaziz City for Science and Technology (KACST), Saudi Arabia, for funding this project (Grant No. 09-INF945-02). The authors would like to thank two anonymous reviewers for their comments and suggestions which greatly improved the clarity of the manuscript. Numerical simulations were performed on the SIERRA and CAB Linux clusters operated by Livermore Computing Center. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Some figures in this paper were drawn using Generic Mapping Tools software package developed by WESSEL and SMITH (1998). NR 32 TC 1 Z9 1 U1 2 U2 5 PU SPRINGER BASEL AG PI BASEL PA PICASSOPLATZ 4, BASEL, 4052, SWITZERLAND SN 0033-4553 EI 1420-9136 J9 PURE APPL GEOPHYS JI Pure Appl. Geophys. PD OCT PY 2015 VL 172 IS 10 BP 2517 EP 2532 DI 10.1007/s00024-014-0858-z PG 16 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA CT3AW UT WOS:000362679200003 ER PT J AU Pilania, G Balachandran, PV Gubernatis, JE Lookman, T AF Pilania, G. Balachandran, P. V. Gubernatis, J. E. Lookman, T. TI Classification of ABO(3) perovskite solids: a machine learning study SO ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS LA English DT Article DE machine learning study; perovskites; bond valence; gradient tree boosting classifier ID CUBIC PEROVSKITES; LATTICE-CONSTANT; FORMABILITY; PREDICTION AB We explored the use of machine learning methods for classifying whether a particular ABO(3) chemistry forms a perovskite or non-perovskite structured solid. Starting with three sets of feature pairs (the tolerance and octahedral factors, the A and B ionic radii relative to the radius of O, and the bond valence distances between the A and B ions from the O atoms), we used machine learning to create a hyper-dimensional partial dependency structure plot using all three feature pairs or any two of them. Doing so increased the accuracy of our predictions by 2-3 percentage points over using any one pair. We also included the Mendeleev numbers of the A and B atoms to this set of feature pairs. Doing this and using the capabilities of our machine learning algorithm, the gradient tree boosting classifier, enabled us to generate a new type of structure plot that has the simplicity of one based on using just the Mendeleev numbers, but with the added advantages of having a higher accuracy and providing a measure of likelihood of the predicted structure. C1 [Pilania, G.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Balachandran, P. V.; Gubernatis, J. E.; Lookman, T.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Lookman, T (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM txl@lanl.gov OI Pilania, Ghanshyam/0000-0003-4460-1572 FU Laboratory Directed Research and Development (LDRD) DR program on Materials Informatics of the Los Alamos National Laboratory (LANL) [20140013DR] FX This work was supported by the Laboratory Directed Research and Development (LDRD) DR program (#20140013DR) on Materials Informatics of the Los Alamos National Laboratory (LANL). NR 27 TC 7 Z9 7 U1 3 U2 27 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2052-5206 J9 ACTA CRYSTALLOGR B JI Acta Crystallogr. Sect. B-Struct. Sci.Cryst. Eng. Mat. PD OCT PY 2015 VL 71 BP 507 EP 513 DI 10.1107/S2052520615013979 PN 5 PG 7 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA CT1HA UT WOS:000362547700003 PM 26428400 ER PT J AU Jung, Y Zhou, QL Birkholzer, JT AF Jung, Yoojin Zhou, Quanlin Birkholzer, Jens T. TI On the detection of leakage pathways in geological CO2 storage systems using pressure monitoring data: Impact of model parameter uncertainties SO ADVANCES IN WATER RESOURCES LA English DT Article DE Geological carbon storage; Risk assessment; Early leakage detection; Pressure monitoring; Model parameter uncertainty ID SEQUESTRATION SITES; ABANDONED WELLS; SALINE AQUIFERS; PILOT SITE; ZONE; SCALE; KETZIN; BRINE; BASIN; TEMPERATURE AB In this study, we examine the effect of model parameter uncertainties on the feasibility of detecting unknown leakage pathways from CO2 storage formations via inversion of pressure monitoring data, and discuss the strategies for enhancing detectability and reducing the impact of those uncertainties. We conduct a numerical study of leakage detection, using an idealized storage system consisting of a storage formation and an overlying aquifer separated by a caprock, with an injection well and a leaky well. Our uncertainty quantification analysis shows that (1) the anomalous leakage signals induced by the leaky well can be clearly detected in the overlying aquifer, with minimal impact of model parameter uncertainties, as long as the leaky well permeability is sufficiently large and the caprock permeability is small with the assumed aquifer and caprock thickness; and (2) the pressure monitoring data in the storage formation are not adequate for detecting leakage signals, because the model predictions can be significantly affected by the uncertainties of the model parameters (e.g., permeability and specific storativity of the storage formation and the overlying aquifer). Therefore, we propose an inverse-modeling methodology that combines leakage detection with model recalibration under conditions of model parameter uncertainties. Our results show that the combined leakage detection and model recalibration are most successful when pressure monitoring data from both the storage formation and the overlying aquifer are used, owing to the strong detectability in the overlying aquifer and the strong sensitivity of pressure in the storage formation to model parameters. The proposed methodology also shows that the effect of model uncertainties on leakage detection can be reduced by simultaneously estimating the leakage parameters and the uncertain model parameters, using long-term pressure data under various conditions of permeabilities and locations of the leaky well, and a wide range of uncertainties for the model parameters. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Jung, Yoojin; Zhou, Quanlin; Birkholzer, Jens T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Jung, Y (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron,MS 74R316C, Berkeley, CA 94720 USA. EM yoojinjung@lbl.gov RI Zhou, Quanlin/B-2455-2009; Birkholzer, Jens/C-6783-2011; Jung, Yoojin/G-2519-2015 OI Zhou, Quanlin/0000-0001-6780-7536; Birkholzer, Jens/0000-0002-7989-1912; FU Fossil Energy, Office of Sequestration, Hydrogen, and Clean Coal Fuels, National Energy Technology Laboratory, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors wish to thank the three anonymous reviewers, as well as Dan Hawkes of Lawrence Berkeley National Laboratory (LBNL), for their careful review of the manuscript and the suggestion of improvements. This work was funded by the Assistant Secretary for Fossil Energy, Office of Sequestration, Hydrogen, and Clean Coal Fuels, National Energy Technology Laboratory, of the U.S. Department of Energy, under Contract No. DE-AC02-05CH11231. NR 29 TC 1 Z9 1 U1 1 U2 13 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0309-1708 EI 1872-9657 J9 ADV WATER RESOUR JI Adv. Water Resour. PD OCT PY 2015 VL 84 BP 112 EP 124 DI 10.1016/j.advwatres.2015.08.005 PG 13 WC Water Resources SC Water Resources GA CS7ZQ UT WOS:000362305900010 ER PT J AU Rasmusson, M Fagerlund, F Tsang, Y Rasmusson, K Niemi, A AF Rasmusson, Maria Fagerlund, Fritjof Tsang, Yvonne Rasmusson, Kristina Niemi, Auli TI Prerequisites for density-driven instabilities and convective mixing under broad geological CO2 storage conditions SO ADVANCES IN WATER RESOURCES LA English DT Article DE Carbon dioxide; CCS; Density-driven flow; Density instability; Double-diffusive convection; Porous media ID AQUEOUS NACL SOLUTIONS; DEEP SALINE AQUIFERS; SATURATED GEOTHERMAL RESERVOIR; DIFFUSIVE NATURAL-CONVECTION; LONG-TERM STORAGE; NON-MODAL GROWTH; POROUS-MEDIA; CARBON-DIOXIDE; DISSOLVED CO2; BOUNDARY-CONDITIONS AB Direct atmospheric greenhouse gas emissions can be greatly reduced by CO2 sequestration in deep saline aquifers. One of the most secure and important mechanisms of CO2 trapping over large time scales is solubility trapping. In addition, the CO2 dissolution rate is greatly enhanced if density-driven convective mixing occurs. We present a systematic analysis of the prerequisites for density-driven instability and convective mixing over the broad temperature, pressure, salinity and permeability conditions that are found in geological CO2 storage. The onset of instability (Rayleigh-Darcy number, Ra), the onset time of instability and the steady convective flux are comprehensively calculated using a newly developed analysis tool that accounts for the thermodynamic and salinity dependence on solutally and thermally induced density change, viscosity, molecular and thermal diffusivity. Additionally, the relative influences of field characteristics are analysed through local and global sensitivity analyses. The results help to elucidate the trends of the Ra, onset time of instability and steady convective flux under field conditions. The impacts of storage depth and basin type (geothermal gradient) are also explored and the conditions that favour or hinder enhanced solubility trapping are identified. Contrary to previous studies, we conclude that the geothermal gradient has a non-negligible effect on density-driven instability and convective mixing when considering both direct and indirect thermal effects because cold basin conditions, for instance, render higher Ra compared to warm basin conditions. We also show that the largest Ra is obtained for conditions that correspond to relatively shallow depths, measuring approximately 800 m, indicating that CO2 storage at such depths favours the onset of density-driven instability and reduces onset times. However, shallow depths do not necessarily provide conditions that generate the largest steady convective fluxes; the salinity determines the storage depth at which the largest steady convective fluxes occur. Furthermore, we present a straight-forward and efficient procedure to estimate site-specific solutal Ra that accounts for thermodynamic and salinity dependence. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Rasmusson, Maria; Fagerlund, Fritjof; Rasmusson, Kristina; Niemi, Auli] Uppsala Univ, Dept Earth Sci, SE-75236 Uppsala, Sweden. [Tsang, Yvonne] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Rasmusson, M (reprint author), Uppsala Univ, Dept Earth Sci, Villavagen 16, SE-75236 Uppsala, Sweden. EM maria.rasmusson@geo.uu.se; fritjof.fagerlund@geo.uu.se; yttsang@lbl.gov; kristina.rasmusson@geo.uu.se; auli.niemi@geo.uu.se FU European Community's 7th Framework Programme MUSTANG and PANACEA projects [227286, 282900]; Swedish Research Council (VR) FX The authors would like to thank Shide Mao at the China University of Geosciences for providing the FORTRAN source code to his viscosity model [59] and Nicholas Spycher at Lawrence Berkeley National Laboratory for providing the FORTRAN source code to his solubility model [48,49]. The research that led to these results has received funding from the European Community's 7th Framework Programme MUSTANG and PANACEA projects (grant agreement numbers 227286 and 282900) and Swedish Research Council (VR). The authors would like to thank the anonymous reviewers for their reviews and constructive comments, which improved this manuscript. NR 79 TC 1 Z9 1 U1 0 U2 10 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0309-1708 EI 1872-9657 J9 ADV WATER RESOUR JI Adv. Water Resour. PD OCT PY 2015 VL 84 BP 136 EP 151 DI 10.1016/j.advwatres.2015.08.009 PG 16 WC Water Resources SC Water Resources GA CS7ZQ UT WOS:000362305900012 ER PT J AU Xu, HW Heaney, PJ Yu, P Xu, HF AF Xu, Hongwu Heaney, Peter J. Yu, Ping Xu, Huifang TI Synthesis and structure of a stuffed derivative of alpha-quartz, Mg0.5AlSiO4 SO AMERICAN MINERALOGIST LA English DT Article DE Quartz; eucryptite; stuffed derivative; synthesis; crystal structure; synchrotron X-ray diffraction; transmission electron microscopy; nuclear magnetic resonance spectroscopy ID BETA-EUCRYPTITE LIALSIO4; POWDER SYNCHROTRON XRD; MAS-NMR-SPECTROSCOPY; THERMAL-EXPANSION; X-RAY; PHASE-TRANSITIONS; CRYSTAL-STRUCTURE; AVERAGE STRUCTURE; SOLID-SOLUTION; TEMPERATURE AB A structural derivative of quartz with the composition Mg0.5AlSiO4 has been grown from glass and characterized using synchrotron X-ray diffraction (XRD), transmission electron microscopy (TEM), and Si-29 nuclear magnetic resonance (NMR) spectroscopy. Rietveld analysis of the XRD data indicates that the framework of Mg0.5AlSiO4 is isostructural with alpha-quartz, rather than beta-quartz, as is consistent with previous theoretical modeling (Sternitzke and Muller 1991). Al and Si exhibit long-range disorder over the framework tetrahedral sites, indicated by the absence of the superlattice reflections corresponding to the doubling of c relative to that of quartz. Nevertheless, Si-29 NMR measurements show that Al and Si exhibit partial short-range order with an ordering degree of 56%. Electron diffraction reveals superlattice reflections indicative of doubled periodicities along the a-axes. Fourier electron density maps show that Mg occupies channel sites that each are bonded to six O atoms, in contrast to the tetrahedral coordination of Li in the beta-quartz-type framework for beta-eucryptite, LiAlSiO4. Furthermore, the concentrations of Mg in adjacent channels are different, resulting in framework distortions that generate the superstructures along a. C1 [Xu, Hongwu] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. [Heaney, Peter J.] Penn State Univ, Dept Geosci, University Pk, PA 16802 USA. [Yu, Ping] Univ Calif Davis, Nucl Magnet Resonance Facil, Davis, CA 95616 USA. [Xu, Huifang] Univ Wisconsin, Dept Geosci, Madison, WI 53706 USA. RP Xu, HW (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. EM hxu@lanl.gov OI Xu, Hongwu/0000-0002-0793-6923 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; NSF [EAR11-47728]; DOE [DE-AC52-06NA25396] FX We are grateful to Michael Carpenter and an anonymous reviewer for their helpful comments. We thank David Cox for assistance with synchrotron XRD experiments. The experiments were carried out at the National Synchrotron Light Source (NSLS), Brookhaven National Laboratory, which was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. We also acknowledge NSF grant EAR11-47728 and support from the laboratory-directed research and development (LDRD) program of Los Alamos National Laboratory, which is operated by Los Alamos National Security LLC, under DOE Contract DE-AC52-06NA25396. NR 44 TC 0 Z9 0 U1 1 U2 7 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 OCT PY 2015 VL 100 IS 10 BP 2191 EP 2198 DI 10.2138/am-2015-5303 PG 8 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA CT3GG UT WOS:000362694600018 ER PT J AU Palaich, SEM Heffern, RA Watenphul, A Knight, J Kavner, A AF Palaich, Sarah E. M. Heffern, Robert A. Watenphul, Anke Knight, Jason Kavner, Abby TI High-pressure compressibility and phase stability of Mn-dolomite (kutnohorite) SO AMERICAN MINERALOGIST LA English DT Article DE Carbonate; high-pressure; X-ray diffraction; dolomite; compressibility ID DEEP CARBON-CYCLE; MAGNESITE AB We measured the bulk modulus and phase stability of a natural Mn-dolomite, kutnohorite, to 19 GPa. At room temperature, kutnohorite is stable in the rhombohedral dolomite phase up to 19 GPa, with an isothermal bulk modulus of 85(6) GPa (K' = 4). The compressibility of kutnohorite is found to match well with both single and double carbonate trends with respect to bulk modulus and unit-cell volume. The thermoelastic properties measured in this study show that the Mn dolomite end-member fits well with the systematic of all the rhombohedral carbonates, both calcite (single carbonate) and dolomite (double carbonate) type. C1 [Palaich, Sarah E. M.; Heffern, Robert A.; Watenphul, Anke; Kavner, Abby] Univ Calif Los Angeles, Dept Earth Planetary & Space Sci, Los Angeles, CA 90095 USA. [Knight, Jason] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Palaich, SEM (reprint author), Univ Calif Los Angeles, Dept Earth Planetary & Space Sci, Los Angeles, CA 90095 USA. EM Palaich@ucla.edu FU DOE [DE-FG02-10ER16136, DE-AC02-05CH1231]; NSF [EAR-0969033]; COMPRES, the Consortium for Materials Properties Research in Earth Sciences under NSF [EAR 10-43050] FX This work was funded in part by the DOE DE-FG02-10ER16136 and NSF EAR-0969033. Portions of this work were performed at Beamline 12.2.2, Advanced Light Source, Lawrence Berkeley National Laboratory, supported by the Department of Energy under contract no. DE-AC02-05CH1231 and COMPRES, the Consortium for Materials Properties Research in Earth Sciences, under NSF Cooperative Agreement EAR 10-43050. We thank Marco Merlini for conversations about high-pressure dolomite structures. NR 20 TC 0 Z9 0 U1 1 U2 4 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 OCT PY 2015 VL 100 IS 10 BP 2242 EP 2245 DI 10.2138/am-2015-5095 PG 4 WC Geochemistry & Geophysics; Mineralogy SC Geochemistry & Geophysics; Mineralogy GA CT3GG UT WOS:000362694600023 ER PT J AU Schonewill, PP Daniel, RC Shimskey, RW Burns, CA Billing, JM Peterson, RA AF Schonewill, Philip P. Daniel, Richard C. Shimskey, Rick W. Burns, Carolyn A. Billing, Justin M. Peterson, Reid A. TI Long-time performance of a stainless steel crossflow filter with simulated Hanford tank waste SO CHEMICAL ENGINEERING RESEARCH & DESIGN LA English DT Article DE Crossflow filtration; Filter fouling; Solid-liquid separations; Backpulsing ID STATE PERMEATE FLUX; FILTRATION; MICROFILTRATION; ULTRAFILTRATION; MECHANISMS; MODEL; REVERSIBILITY; DECLINE; SLUDGE AB The long-time (>100 h of operation) flux was measured for a set of five tests where nuclear waste slurry simulant was separated and continuously recycled using a stainless steel cross-flow filter. The tests were conducted at various constant axial velocities and transmembrane pressures. In all five tests, the filter flux continued to decay at long times and did not reach a steady-state value. The long-time slope of the flux decay was unaffected by the axial velocity, but a larger transmembrane pressure resulted in a larger slope. Post-test examination of the filter did not show evidence of significant depth fouling. The experimental results are compared to theoretical predictions of the time to initiate cake formation and the time to reach steady-state predicted by models from the literature, both of which do not imply long-time phenomena would be expected. A more reasonable match between theory and experiment was achieved using a model based on the principles of dead-end filtration. (C) 2015 The Institution of Chemical Engineers. Published by Elsevier B.V. All rights reserved. C1 [Schonewill, Philip P.; Daniel, Richard C.; Shimskey, Rick W.; Burns, Carolyn A.; Billing, Justin M.; Peterson, Reid A.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Schonewill, PP (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN P7-25, Richland, WA 99352 USA. EM philip.schonewill@pnnl.gov RI Schonewill, Philip/E-6735-2010; OI Schonewill, Philip/0000-0002-0838-3734; Peterson, Reid/0000-0003-3368-1896; Billing, Justin/0000-0003-1442-8916 FU U.S. Department of Energy [DE-AC05-76RL01830]; U.S. Department of Energy through the Office of Environmental Management FX The authors gratefully acknowledge the contributions of PNNL staff members Amanda Johnsen, Amanda Casella, Galen Brooks, Eugene Ngai, and Rick Aaroe, who helped conduct the experiments described in this paper. Brian Riley performed the microscopy presented in Fig. 9 and his contribution is also appreciated. The work described in this article was performed by Pacific Northwest National Laboratory which is operated by Battelle for the U.S. Department of Energy under contract DE-AC05-76RL01830. This work was funded by the U.S. Department of Energy through the Office of Environmental Management. NR 31 TC 0 Z9 0 U1 1 U2 9 PU INST CHEMICAL ENGINEERS PI RUGBY PA 165-189 RAILWAY TERRACE, DAVIS BLDG, RUGBY CV21 3HQ, ENGLAND SN 0263-8762 EI 1744-3563 J9 CHEM ENG RES DES JI Chem. Eng. Res. Des. PD OCT PY 2015 VL 102 BP 69 EP 79 DI 10.1016/j.cherd.2015.06.016 PG 11 WC Engineering, Chemical SC Engineering GA CT2EV UT WOS:000362615700007 ER PT J AU Duan, YH Stinespring, CD Chorpening, B AF Duan, Yuhua Stinespring, Charter D. Chorpening, Benjamin TI Electronic Structures, Bonding Configurations, and Band-Gap-Opening Properties of Graphene Binding with Low-Concentration Fluorine SO CHEMISTRYOPEN LA English DT Article DE band-gap opening; DFT-D3; electronic structures; fluorine adsorption; fluorine-doped graphene ID GRAPHITE; DENSITY; FUNCTIONALIZATION; DYNAMICS AB To better understand the effects of low-level fluorine in graphene-based sensors, first-principles density functional theory (DFT) with van der Waals dispersion interactions has been employed to investigate the structure and impact of fluorine defects on the electrical properties of single-layer graphene films. The results show that both graphite-2H and graphene have zero band gaps. When fluorine bonds to a carbon atom, the carbon atom is pulled slightly above the graphene plane, creating what is referred to as a C-F defect. The lowest-binding energy state is found to correspond to two C-F defects on nearest neighbor sites, with one fluorine above the carbon plane and the other below the plane. Overall this has the effect of buckling the graphene. The results further show that the addition of fluorine to graphene leads to the formation of an energy band (B-F) near the Fermi level, contributed mainly from the 2p orbitals of fluorine with a small contribution from the p orbitals of the carbon. Among the 11 binding configurations studied, our results show that only in two cases does the B-F serve as a conduction band and open a band gap of 0.37eV and 0.24eV respectively. The binding energy decreases with decreasing fluorine concentration due to the interaction between neighboring fluorine atoms. The obtained results are useful for sensor development and nanoelectronics. C1 [Duan, Yuhua; Stinespring, Charter D.; Chorpening, Benjamin] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Stinespring, Charter D.] W Virginia Univ, Dept Chem Engn, Morgantown, WV 25506 USA. RP Duan, YH (reprint author), US DOE, Natl Energy Technol Lab, 626 Cochrans Mill Rd, Pittsburgh, PA 15236 USA. EM yuhua.duan@netl.doe.gov NR 64 TC 2 Z9 2 U1 5 U2 31 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 2191-1363 J9 CHEMISTRYOPEN JI ChemistryOpen PD OCT PY 2015 VL 4 IS 5 BP 642 EP 650 DI 10.1002/open.201500074 PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA CT3FC UT WOS:000362691600014 PM 26491645 ER PT J AU Asahina, D Ito, K Houseworth, JE Birkholzer, JT Bolander, JE AF Asahina, D. Ito, K. Houseworth, J. E. Birkholzer, J. T. Bolander, J. E. TI Simulating the Poisson effect in lattice models of elastic continua SO COMPUTERS AND GEOTECHNICS LA English DT Article DE Discrete methods; Lattice elements; Poisson effect; Elasticity; Stress tensor ID NUMERICAL-SIMULATION; PARTICLE MODEL; BRITTLE ROCKS; FRACTURE; FAILURE; DAMAGE; COMPRESSION; COMPOSITES; MECHANICS AB Lattice models provide discontinuous approximations of the displacement field over the computational domain, which facilitates the modeling of fracture and other discontinuous phenomena. By discretizing the domain with two-node elements, however, ordinary lattice models cannot simulate the Poisson effect in a local (intra-element) sense, which is problematic for some types of analyses. Furthermore, such methods are limited in the range of Poisson ratio values that can be simulated. We present a new approach to remedy such known, yet underappreciated, shortcomings of lattice models. In this approach, the Poisson effect is modeled through the introduction of fictitious stresses into a regular lattice. Capabilities of the new approach are demonstrated through compressive test simulations of homogeneous and heterogeneous materials. The simulation results are compared with theory and those of continuum finite element models. The comparisons show good agreement for arbitrary Poisson ratios (including nu >= 1/3) with respect to nodal displacement, intra-element stress, and nodal stress. This form of discrete method, supplemented by the proposed fictitious measures of stress, retains the simplicity of collections of two-node elements. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Asahina, D.; Ito, K.] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058567, Japan. [Houseworth, J. E.; Birkholzer, J. T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Bolander, J. E.] Univ Calif Davis, Dept Civil & Environm Engn, Davis, CA 95616 USA. RP Asahina, D (reprint author), Natl Inst Adv Ind Sci & Technol, Higashi 1-1-1,Cent 7, Tsukuba, Ibaraki 3058567, Japan. EM d-asahina@aist.go.jp RI Birkholzer, Jens/C-6783-2011 OI Birkholzer, Jens/0000-0002-7989-1912 NR 38 TC 3 Z9 3 U1 5 U2 14 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0266-352X EI 1873-7633 J9 COMPUT GEOTECH JI Comput. Geotech. PD OCT PY 2015 VL 70 BP 60 EP 67 DI 10.1016/j.compgeo.2015.07.013 PG 8 WC Computer Science, Interdisciplinary Applications; Engineering, Geological; Geosciences, Multidisciplinary SC Computer Science; Engineering; Geology GA CT2CN UT WOS:000362609700006 ER PT J AU Kim, J Miller, BJ Shontz, SM AF Kim, Jibum Miller, Brian J. Shontz, Suzanne M. TI A hybrid mesh deformation algorithm using anisotropic PDEs and multiobjective mesh optimization SO COMPUTERS & MATHEMATICS WITH APPLICATIONS LA English DT Article DE Deforming domain; Moving mesh; Mesh warping; Finite element method; Mesh optimization; Anisotropy ID QUALITY IMPROVEMENT AB We propose a hybrid mesh deformation algorithm which uses the direction of the boundary deformation to determine the positions of the interior mesh vertices in the deformed mesh. Our goal is to produce meshes on deformed domains which maintain mesh 'similar' element shape and possess no inverted elements. The hybrid mesh deformation algorithm consists of two steps, anisotropic finite element-based mesh warping (FEMWARP) followed by multiobjective mesh optimization. The first step estimates the interior vertex positions on the deformed mesh using the boundary deformation to choose appropriate partial differential equation (PDE) coefficients in the anisotropic FEMWARP method. As a second step, we find the local optimal mesh with no inverted elements on the deformed domain by employing multiobjective mesh optimization with one term controlling element shape and a second term designed to untangle inverted elements. Numerical results show that our hybrid algorithm outperforms existing mesh deformation algorithms in terms of mesh quality and number of inverted elements and is able to preserve 'similar' element shape on the deformed domain while eliminating inverted elements on the deformed domain. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Kim, Jibum] Incheon Natl Univ, Dept Comp Sci & Engn, Inchon 406772, South Korea. [Miller, Brian J.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94550 USA. [Shontz, Suzanne M.] Univ Kansas, Dept Elect Engn & Comp Sci, Informat & Telecommun Technol Ctr, Bioengn Grad Program, Lawrence, KS 66045 USA. RP Kim, J (reprint author), Incheon Natl Univ, Dept Comp Sci & Engn, Inchon 406772, South Korea. EM jibumkim@incheon.ac.kr; bjmiller@llnl.gov; shontz@ku.edu OI Shontz, Suzanne/0000-0002-4874-0812 FU NSF CAREER Award [OCI-1054459, ACI-1500487, ACI-1330054]; US Department of Energy by Lawrence Livermore National Laboratory [W-7405-Eng-48 (UCRL-JRNL-224370)]; Basic Science Research Program through the National Research Foundation of Korea (NRF) - Ministry of Science, ICT & Future Planning [NRF-2014R1A1A1036677]; NSF [CNS-0720749] FX The work of the first author was funded in part by NSF CAREER Award OCI-1054459 and a grant under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48 (UCRL-JRNL-224370). The first author was supported by Basic Science Research Program through the National Research Foundation of Korea (NRF) funded by the Ministry of Science, ICT & Future Planning (NRF-2014R1A1A1036677).; The work of the second author was funded by the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48 (UCRL-JRNL-224370). The work of the third author was supported in part by NSF grants CNS-0720749 and NSF CAREER Award ACI-1500487 (formerly ACI-1330054 and OCI-1054459). NR 30 TC 1 Z9 2 U1 1 U2 4 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0898-1221 EI 1873-7668 J9 COMPUT MATH APPL JI Comput. Math. Appl. PD OCT PY 2015 VL 70 IS 8 BP 1830 EP 1851 DI 10.1016/j.camwa.2015.08.008 PG 22 WC Mathematics, Applied SC Mathematics GA CT2DA UT WOS:000362611000008 ER PT J AU Kim, T Kim, J Choi, KJ Yoo, SC Kim, S Kim, JH AF Kim, Taeho Kim, Jongjin Choi, Kyoung Joon Yoo, Seung Chang Kim, Seunghyun Kim, Ji Hyun TI Phase transformation of oxide film in zirconium alloy in high temperature hydrogenated water SO CORROSION SCIENCE LA English DT Article DE Alloy; Zirconium; Raman spectroscopy; TEM; Oxidation ID METAL WELD INTERFACES; PWR PRIMARY WATER; DISSOLVED HYDROGEN; TETRAGONAL ZIRCONIA; MODIFIED ZIRCALOY-4; NB ALLOYS; DEGREES-C; Y-TZP; CORROSION; OXIDATION AB The effect of the variation of the dissolved hydrogen concentration on the oxide phase transformation under high-temperature hydrogenated water conditions was investigated using in situ Raman spectroscopy. The Raman spectrum in 50 cm(3)/kg of dissolved hydrogen concentration indicated the formation of monoclinic and tetragonal zirconium oxide at the water-substrate interface. As the dissolved hydrogen concentration decreased to 30 cm(3)/kg, the Raman peaks corresponding to the zirconium oxide phase changed, indicating an oxide phase transformation. And, the results of SEM and TEM analyses were compared with those of in situ analyses obtained for the oxide structure formed on the zirconium alloy. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Kim, Taeho; Choi, Kyoung Joon; Yoo, Seung Chang; Kim, Seunghyun; Kim, Ji Hyun] UNIST, Sch Mech & Nucl Engn, Ulsan 689798, South Korea. [Kim, Jongjin] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA. RP Kim, JH (reprint author), UNIST, Sch Mech & Nucl Engn, 50 UNIST Gil, Ulsan 689798, South Korea. EM kimjh@unist.ac.kr RI Kim, Ji Hyun/F-5704-2010 OI Kim, Ji Hyun/0000-0002-3984-0686 FU International Collaborative Energy Technology RD Program [20138530030010]; Nuclear Power Core Technology Development Program of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) - Ministry of Trade Industry and Energy [2012T100201562] FX This work was financially supported by the International Collaborative Energy Technology R&D Program (No. 20138530030010), and by the Nuclear Power Core Technology Development Program (No. 2012T100201562) of the Korea Institute of Energy Technology Evaluation and Planning (KETEP) which is funded by the Ministry of Trade Industry and Energy. NR 60 TC 3 Z9 3 U1 2 U2 17 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0010-938X EI 1879-0496 J9 CORROS SCI JI Corrosion Sci. PD OCT PY 2015 VL 99 BP 134 EP 144 DI 10.1016/j.corsci.2015.06.034 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CT2GL UT WOS:000362619900011 ER PT J AU Hurley, JH AF Hurley, James H. TI ESCRTs are everywhere SO EMBO JOURNAL LA English DT Review DE exosome; exovesicle; nuclear envelope reformation; plasma membrane wound repair; shedding microvesicle ID EXTRACELLULAR VESICLES; MULTIVESICULAR BODIES; ENDOSOME FUNCTION; MEMBRANE FISSION; STRUCTURAL BASIS; PLASMA-MEMBRANE; SORTING COMPLEX; CELL-DIVISION; PROTEIN; TSG101 AB The ESCRT proteins are an ancient system that buds membranes and severs membrane necks from their inner face. Three "classical" functions of the ESCRTs have dominated research into these proteins since their discovery in 2001: the biogenesis of multivesicular bodies in endolysosomal sorting; the budding of HIV-1 and other viruses from the plasma membrane of infected cells; and the membrane abscission step in cytokinesis. The past few years have seen an explosion of novel functions: the biogenesis of microvesicles and exosomes; plasma membrane wound repair; neuron pruning; extraction of defective nuclear pore complexes; nuclear envelope reformation; plus-stranded RNA virus replication compartment formation; and micro- and macroautophagy. Most, and perhaps all, of the functions involve the conserved membrane-neck-directed activities of the ESCRTs, revealing a remarkably widespread role for this machinery through a broad swath of cell biology. C1 [Hurley, James H.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Hurley, James H.] Univ Calif Berkeley, Calif Inst Quantitat Biosci, Berkeley, CA 94720 USA. [Hurley, James H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Hurley, JH (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. EM jimhurley@berkeley.edu FU National Institutes of Health [R01AI112442] FX I thank A. Johnson for making the figures and the members of my laboratory for many stimulating discussions. Work on the ESCRTs in the Hurley laboratory is supported by National Institutes of Health grant R01AI112442. The author declares that he has no conflict of interest. NR 75 TC 53 Z9 55 U1 5 U2 38 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0261-4189 EI 1460-2075 J9 EMBO J JI Embo J. PD OCT 1 PY 2015 VL 34 IS 19 BP 2398 EP 2407 DI 10.15252/embj.201592484 PG 10 WC Biochemistry & Molecular Biology; Cell Biology SC Biochemistry & Molecular Biology; Cell Biology GA CT0BD UT WOS:000362457800006 PM 26311197 ER PT J AU Chen, J Kumar, R AF Chen, Jun Kumar, Ratnesh TI Fault Detection of Discrete-Time Stochastic Systems Subject to Temporal Logic Correctness Requirements SO IEEE TRANSACTIONS ON AUTOMATION SCIENCE AND ENGINEERING LA English DT Article DE Bayesian filtering; cyberphysical systems; diagnosability; fault detection; linear-time temporal logic; stochastic hybrid systems ID HYBRID SYSTEMS; EVENT SYSTEMS; RUNTIME VERIFICATION; FAILURE DIAGNOSIS; DETECTION FILTER; BY-WIRE; DIAGNOSABILITY; SPECIFICATIONS; LTL AB This paper studies the fault detection of discrete-time stochastic systems with linear-time temporal logic (LTL) as correctness requirement-A fault is a violation of LTL specification. The temporal logic allows system correctness properties to be specified compactly and in a user-friendly manner (being close to natural-languages), and supports automatic translation into other formal models such as automata. We introduce the notion of input-output stochastic hybrid automaton (I/O-SHA) and show that the refinement of a continuous physical system (modeled as stochastic difference equations) against a certain class of LTL correctness requirement can be modeled as an I/O-SHA. The refinement preserves the behaviors of the physical system and also captures requirement-violation as a reachability property. Probability distribution over the discrete locations of hybrid system is estimated recursively by computing the distributions for continuous variables for each discrete location. This is then used to compute the likelihood of fault, a statistic that we employ for the purpose of fault detection. The performance of the detection scheme is measured in terms of false alarm (FA) and missed detection (MD) rates, and the condition for the existence of a detector to achieve any desired rates of FA and MD is captured in form of Stochastic-Diagnosability, a notion that we introduce in this paper for stochastic hybrid systems. The proposed method of fault detection is illustrated by a practical example. C1 [Chen, Jun; Kumar, Ratnesh] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA. RP Chen, J (reprint author), Idaho Natl Lab, Idaho Falls, ID 83415 USA. EM junchen@iastate.edu; rkumar@iastate.edu RI Chen, Jun/H-4506-2011 OI Chen, Jun/0000-0002-0934-8519 FU National Science Foundation [Frant NSF-ECCS-0801763, NSF-ECCS-0926029, NSF-CCF-1331390] FX The work was supported in part by the National Science Foundation under the Frant NSF-ECCS-0801763, Grant NSF-ECCS-0926029, and Grant NSF-CCF-1331390. The work of J. Chen was performed while he was with Iowa State University. NR 40 TC 1 Z9 1 U1 0 U2 6 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1545-5955 EI 1558-3783 J9 IEEE T AUTOM SCI ENG JI IEEE Trans. Autom. Sci. Eng. PD OCT PY 2015 VL 12 IS 4 BP 1369 EP 1379 DI 10.1109/TASE.2015.2453193 PG 11 WC Automation & Control Systems SC Automation & Control Systems GA CS8SJ UT WOS:000362358500021 ER PT J AU Ikeda, S Horioka, K Okamura, M AF Ikeda, Shunsuke Horioka, Kazuhiko Okamura, Masahiro TI Investigation of the Tail of a Fe Plasma Plume Passing Through Solenoidal Magnetic Field for a Laser Ion Source SO IEEE TRANSACTIONS ON PLASMA SCIENCE LA English DT Article; Proceedings Paper CT 5th Euro-Asian Pulsed Power Conference (EAPPC) CY SEP 08-12, 2014 CL Kumamoto, JAPAN DE Ion sources; laser ablation; magnetic fields; plasmas ID FUSION; BEAM AB To control the plasma flux of a laser ion source for a desired beam profile, we investigated the influence of a quasi-static magnetic field generated by a solenoidal coil on the tail of an Fe ablation plasma. We observed that the magnetic field converged the outer plasma and almost did not affect the inner plasma when the plasma drifted through the field region. The convergence points of the outer plasma depended on the longitudinal velocity. The results indicate that diamagnetic current was induced in the outer plasma, and therefore, the outer plasma received the converging force and the magnetic field in the inner region was excluded by the plasma intrusion. The results also mean that we have to consider the magnetic effect on the transverse distribution of plasma flux to minimize the emittance growth and obtain desirable beam optics. C1 [Ikeda, Shunsuke; Horioka, Kazuhiko] Tokyo Inst Technol, Dept Energy Sci, Yokohama, Kanagawa 2268502, Japan. [Ikeda, Shunsuke] RIKEN, Nishina Ctr Accelerator Based Sci, Wako, Saitama 3510198, Japan. [Okamura, Masahiro] Brookhaven Natl Lab, Collider Accelerator Dept, Upton, NY 11973 USA. RP Ikeda, S (reprint author), Tokyo Inst Technol, Dept Energy Sci, Yokohama, Kanagawa 2268502, Japan. EM ikeda.s.ae@m.titech.ac.jp; khorioka@es.titech.ac.jp; okamura@bnl.gov NR 14 TC 2 Z9 2 U1 0 U2 7 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0093-3813 EI 1939-9375 J9 IEEE T PLASMA SCI JI IEEE Trans. Plasma Sci. PD OCT PY 2015 VL 43 IS 10 BP 3456 EP 3460 DI 10.1109/TPS.2015.2421284 PN 1 PG 5 WC Physics, Fluids & Plasmas SC Physics GA CT4UW UT WOS:000362803800018 ER PT J AU Figueiredo, B Tsang, CF Rutqvist, J Niemi, A AF Figueiredo, Bruno Tsang, Chin-Fu Rutqvist, Jonny Niemi, Auli TI A study of changes in deep fractured rock permeability due to coupled hydro-mechanical effects SO INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES LA English DT Article DE Stress-dependent permeability; Fractured rock; Tension failure regions; Flow paths ID STRESS-DEPENDENT PERMEABILITY; FLUID-FLOW; VALIDITY; MASSES AB This paper presents a numerical study of the hydro-mechanical behaviour of a fractured rock domain at 1000 m depth below the land surface as a function of different levels of fluid pore pressure. A 2D fractured rock domain is adopted based on data obtained from outcrop mapping, displaying multiple fracture sets, fracture intersections, dead-end and curved fractures. A continuum based numerical model is used to evaluate the effects of compressive boundary stresses, cracking by tension failure in the intact rock and fractures and shear displacement along fractures on its equivalent permeability. Two in situ stress boundary conditions are considered: an isotropic case SR1 with the two horizontal boundary compressive stresses having the same magnitude, and an anisotropic case SR2 with the ratio between these compressive stress components set to be 2. In the SR2 case, changes in the local stress and stress ratio distributions due to different fluid pore pressure levels are anisotropic and more significant than in the SR1 case, because of tension failures in the intact rock forming bridges between fractures. These failure regions opened new flow connections between fractures and thereby caused important anisotropic changes in the flow paths, and significant decrease in local gradients of fluid pore pressure. The equivalent permeability increases sharply when the fluid pore pressure is approximately 90% of the magnitude of the minimum stress at the boundaries of the fractured rock domain. Results show that the equivalent permeability of the fractured rock domain is most sensitive to the fractures normal stiffness, the permeability of the tension failure regions and the power-law exponent for permeability change. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Figueiredo, Bruno; Tsang, Chin-Fu; Niemi, Auli] Uppsala Univ, Uppsala, Sweden. [Tsang, Chin-Fu; Rutqvist, Jonny] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Figueiredo, B (reprint author), Uppsala Univ, Uppsala, Sweden. EM bruno.figueiredo@geo.uu.se RI Rutqvist, Jonny/F-4957-2015; Figueiredo, Bruno/L-4611-2016 OI Rutqvist, Jonny/0000-0002-7949-9785; FU Swedish Geological Survey (SGU) [1724]; U.S. Department of Energy [DE-AC02-05CH11231] FX The authors gratefully acknowledge the comments of the two reviewers, including those of Ki-Bok Min. We also would like to thank the Swedish Geological Survey (SGU), grant number 1724, for providing financial support to research reported in this paper. Additional support was provided by the U.S. Department of Energy under contract No. DE-AC02-05CH11231. NR 27 TC 2 Z9 2 U1 4 U2 27 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1365-1609 EI 1873-4545 J9 INT J ROCK MECH MIN JI Int. J. Rock Mech. Min. Sci. PD OCT PY 2015 VL 79 BP 70 EP 85 DI 10.1016/j.ijrmms.2015.08.011 PG 16 WC Engineering, Geological; Mining & Mineral Processing SC Engineering; Mining & Mineral Processing GA CT2BG UT WOS:000362606400008 ER PT J AU Heberle, FA Anghel, VNP Katsaras, J AF Heberle, Frederick A. Anghel, Vinicius N. P. Katsaras, John TI Scattering from phase-separated vesicles. I. An analytical form factor for multiple static domains SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article DE bilayer phases; lipid raft; liquid ordered; liquid disordered; nanodomains ID SMALL-ANGLE NEUTRON; X-RAY-SCATTERING; LATERALLY HETEROGENEOUS VESICLES; LIPID-BILAYER MIXTURES; UNILAMELLAR VESICLES; CONTRAST VARIATION; MODULATED PHASES; MODEL; MEMBRANES; DSPC/DOPC/POPC/CHOL AB This is the first in a series of papers considering elastic scattering from laterally heterogeneous lipid vesicles containing multiple domains. Unique among biophysical tools, small-angle neutron scattering can in principle give detailed information about the size, shape and spatial arrangement of domains. A general theory for scattering from laterally heterogeneous vesicles is presented, and the analytical form factor for static domains with arbitrary spatial configuration is derived, including a simplification for uniformly sized round domains. The validity of the model, including series truncation effects, is assessed by comparison with simulated data obtained from a Monte Carlo method. Several aspects of the analytical solution for scattering intensity are discussed in the context of small-angle neutron scattering data, including the effect of varying domain size and number, as well as solvent contrast. The analysis indicates that effects of domain formation are most pronounced when the vesicle's average scattering length density matches that of the surrounding solvent. C1 [Heberle, Frederick A.; Katsaras, John] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Anghel, Vinicius N. P.] Canadian Nucl Labs, Chalk River, ON K0J 1J0, Canada. [Katsaras, John] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Katsaras, John] Oak Ridge Natl Lab, Joint Inst Neutron Sci, Oak Ridge, TN 37831 USA. [Katsaras, John] Brock Univ, Dept Phys, St Catharines, ON L2S 3A1, Canada. RP Heberle, FA (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, POB 2008, Oak Ridge, TN 37831 USA. EM heberlefa@ornl.gov; vinicius.anghel@cnl.ca OI Katsaras, John/0000-0002-8937-4177; Anghel, Vinicius Nicolae Petre/0000-0003-0604-4701 FU Scientific User Facilities Division of the DOE Office of Basic Energy Sciences (BES) [DE-AC05-00OR2275] FX JK and FAH are supported through the Scientific User Facilities Division of the DOE Office of Basic Energy Sciences (BES) under contract No. DE-AC05-00OR2275. NR 59 TC 2 Z9 2 U1 4 U2 12 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD OCT PY 2015 VL 48 BP 1391 EP 1404 DI 10.1107/S160057671501362X PN 5 PG 14 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA CT0QA UT WOS:000362500100005 ER PT J AU Dejoie, C Tamura, N Kunz, M Goudeau, P Sciau, P AF Dejoie, Catherine Tamura, Nobumichi Kunz, Martin Goudeau, Philippe Sciau, Philippe TI Complementary use of monochromatic and white-beam X-ray micro-diffraction for the investigation of ancient materials SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article DE cultural heritage materials; Laue microdiffraction; powder microdiffraction; grain size; residual strain ID THIN-FILMS; LAUE MICRODIFFRACTION; SOUTHERN FRANCE; ELASTIC STRAIN; SYNCHROTRON; HEMATITE; ALUMINUM; MICROSTRUCTURE; PIGMENTS; SCIENCE AB Archaeological artefacts are often heterogeneous materials where several phases coexist in a wide grain size distribution. Most of the time, retrieving structure information at the micrometre scale is of great importance for these materials. Particularly, the organization of different phases at the micrometre scale is closely related to optical or mechanical properties, manufacturing processes, functionalities in ancient times and long-term conservation. Between classic X-ray powder diffraction with a millimetre beam and transmission electron microscopy, a gap exists and structure and phase information at the micrometre scale are missing. Using a micrometre-size synchrotron X-ray beam, a hybrid approach combining both monochromatic powder micro-diffraction and Laue single-crystal micro-diffraction was deployed to obtain information from nanometre- and micrometre-size phases, respectively. Therefore providing a way to bridge the aforementioned gap, this unique methodology was applied to three different types of ancient materials that all show a strong heterogeneity. In Roman terra sigillata, the specific distribution of nanocrystalline hematite is mainly responsible for the deep-red tone of the slip, while the distribution of micrometre-size quartz in ceramic bodies reflects the change of manufacturing process between pre-sigillata and high-quality sigillata periods. In the second example, we investigated the modifications occurring in Neolithic and geological flints after a heating process. By separating the diffracted signal coming from the nano-and the micrometre scale, we observed a domain size increase for nanocrystalline quartz in geological flints and a relaxation of the residual strain in larger detritic quartz. Finally, through the study of a Roman iron nail, we showed that the carburation process to strengthen the steel was mainly a surface process that formed 10-20 mm size domains of single-crystal ferrite and nanocrystalline cementite. C1 [Dejoie, Catherine] ETH, Lab Crystallog, CH-8093 Zurich, Switzerland. [Tamura, Nobumichi; Kunz, Martin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Goudeau, Philippe] Univ Poitiers, ENSMA, CNRS, Inst Pprime, F-86960 Futuroscope, France. [Sciau, Philippe] Univ Toulouse, CNRS, CEMES, F-31055 Toulouse, France. RP Sciau, P (reprint author), Univ Toulouse, CNRS, CEMES, 29 Rue J Marvig, F-31055 Toulouse, France. EM philippe.sciau@cemes.fr FU 'Conseil Regional de Midi-Pyrenees' [08005556-2]; Office of Science, Office of Basic Energy Sciences of the US Department of Energy [DE-AC02-05CH11231]; [ANR-09-BLAN-0324-01 ProMiTraSil] FX The authors thank V. Lea, F. Dabosi, A. Vernhet and M. Passelac for the archaeological specimens, and Dr Z. Liu ( ShanghaiTech University, China) for helpful discussions and suggestions. This work was supported by the programme ANR-09-BLAN-0324-01 ProMiTraSil, the 'Conseil Regional de Midi-Pyrenees', under contract No. 08005556-2 and the Director, Office of Science, Office of Basic Energy Sciences of the US Department of Energy, who is operating ALS under contract No. DE-AC02-05CH11231. NR 58 TC 4 Z9 4 U1 6 U2 30 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD OCT PY 2015 VL 48 BP 1522 EP 1533 DI 10.1107/S1600576715014983 PN 5 PG 12 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA CT0QA UT WOS:000362500100017 ER PT J AU De la Mora, E Flores-Hernandez, E Jakoncic, J Stojanoff, V Siliqi, D Sanchez-Puig, N Moreno, A AF De la Mora, Eugenio Flores-Hernandez, Edith Jakoncic, Jean Stojanoff, Vivian Siliqi, Dritan Sanchez-Puig, Nuria Moreno, Abel TI SdsA polymorph isolation and improvement of their crystal quality using nonconventional crystallization techniques SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article DE SdsA; nonconventional protein crystallization methods; gel growth; magnetic fields; polyvinyl alcohol ID GLUCOSE-ISOMERASE; GROWTH; SCATTERING; CONTACTS; PACKING; TEMPERATURE; INTERFACES; HYDROGELS; PROGRAM; SYSTEM AB SdsA, a sodium dodecyl sulfate hydrolase, from Pseudomonas aeruginosa was crystallized in three different crystal polymorphs and their three-dimensional structure was determined. The different polymorphs present different crystal packing habits. One of the polymorphs suggests the existence of a tetramer, an oligomeric state not observed previously, while the crystal packing of the remaining two polymorphs obstructs the active site entrance but stabilizes flexible regions of the protein. Nonconventional crystallization methods that minimize convection, such as counterdiffusion in polyvinyl alcohol gel coupled with the influence of a 500 MHz (10.2 T) magnetic field, were necessary to isolate the poorest diffracting polymorph and increase its internal order to determine its structure by X-ray diffraction. The results obtained show the effectiveness of nonconventional crystallographic methods to isolate different crystal polymorphs. C1 [De la Mora, Eugenio; Flores-Hernandez, Edith; Sanchez-Puig, Nuria; Moreno, Abel] Univ Nacl Autonoma Mexico, Inst Quim, Dept Quim Biomacromol, Mexico City 04510, DF, Mexico. [Jakoncic, Jean; Stojanoff, Vivian] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA. [Siliqi, Dritan] CNR, Ist Cristallog, I-70122 Bari, Italy. RP Sanchez-Puig, N (reprint author), Univ Nacl Autonoma Mexico, Inst Quim, Dept Quim Biomacromol, Ave Univ 3000,Ciudad Univ, Mexico City 04510, DF, Mexico. EM nuriasp@unam.mx; carcamo@unam.mx FU CONACYT [167359, 175924]; DGAPA PAPIIT [IT200215]; UNAM-DGAPA; DOE [GM-0080, DE-AC02-98CH10886] FX NSP acknowledges financial support from CONACYT project No. 167359. AM acknowledges CONACYT project No. 175924 and DGAPA PAPIIT IT200215. EM acknowledges a postdoctoral fellowship from UNAM-DGAPA. X-ray diffraction experiments were carried out at the National Synchrotron Light Source supported by NIGMS and DOE under contracts GM-0080 and DE-AC02-98CH10886. We also appreciate the availability of beam time for data collection at beamline 19BM at the Advanced Photon Source. NR 38 TC 2 Z9 2 U1 3 U2 6 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD OCT PY 2015 VL 48 BP 1551 EP 1559 DI 10.1107/S1600576715016556 PN 5 PG 9 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA CT0QA UT WOS:000362500100020 ER PT J AU Shukla, KK Phanikumar, DV Kumar, KN Reddy, K Kotamarthi, VR Newsom, RK Ouarda, TBMJ AF Shukla, K. K. Phanikumar, D. V. Kumar, K. Niranjan Reddy, Kishore Kotamarthi, V. R. Newsom, Rob K. Ouarda, Taha B. M. J. TI Wave like signatures in aerosol optical depth and associated radiative impacts over the central Himalayan region SO JOURNAL OF ATMOSPHERIC AND SOLAR-TERRESTRIAL PHYSICS LA English DT Article DE Doppler Lidar; GVAX; Aerosol optical depth; Aerosol radiative forcing ID GRAVITY-WAVES; BOUNDARY-LAYER; ATMOSPHERE; ABSORPTION; TRANSPORT; SITE AB Doppler Lidar and Multi-Filter Rotating Shadowband Radiometer (MFRSR) observations are utilized to show wave like signatures in aerosol optical depth (ACID) during daytime boundary layer evolution over the Himalayan region. Fourier analysis depicted 60-80 min periods dominant during afternoon hours, implying that observed modulations could be plausible reason for the AOD forenoon-afternoon asymmetry which was previously reported. Inclusion of wave amplitude in diurnal variation of aerosol radiative forcing estimates showed 40% additional warming in the atmosphere relative to mean AOD. The present observations emphasize the importance of wave induced variations in AOD and radiation budget over the site. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Shukla, K. K.; Phanikumar, D. V.] Aryabhatta Res Inst Observat Sci, Naini Tal, India. [Shukla, K. K.] Pt Ravishankar Shukla Univ, Raipur, Chhattisgarh, India. [Phanikumar, D. V.; Kumar, K. Niranjan; Ouarda, Taha B. M. J.] Masdar Inst Sci & Technol, Inst Ctr Water & Environm, Abu Dhabi, U Arab Emirates. [Reddy, Kishore] Yogi Vemana Univ, Dept Phys, Kadapa, India. [Kotamarthi, V. R.] Argonne Natl Lab, Argonne, IL 60439 USA. [Newsom, Rob K.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Ouarda, Taha B. M. J.] INRS ETE, Quebec City, PQ, Canada. RP Phanikumar, DV (reprint author), Aryabhatta Res Inst Observat Sci, Naini Tal, India. EM astrophani@gmail.com RI Niranjan Kumar, Kondapalli/M-1116-2013; OI Niranjan Kumar, Kondapalli/0000-0003-0313-8542; Kotamarthi, Veerabhadra Rao/0000-0002-2612-7590 FU Aryabhatta Research Institute of Observational Sciences (ARIES) FX Ganges Valley Aerosol Experiment (GVAX) was a collaborative effort between the US Department of Energy Atmospheric Radiation Measurement Program, the Indian Institute of Science (IISC) and the Indian Space Research Organization (ISRO). We thank the Director of the Aryabhatta Research Institute of Observational Sciences (ARIES) for providing the necessary support. NR 33 TC 0 Z9 0 U1 0 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1364-6826 EI 1879-1824 J9 J ATMOS SOL-TERR PHY JI J. Atmos. Sol.-Terr. Phys. PD OCT PY 2015 VL 133 BP 62 EP 66 DI 10.1016/j.jastp.2015.08.001 PG 5 WC Geochemistry & Geophysics; Meteorology & Atmospheric Sciences SC Geochemistry & Geophysics; Meteorology & Atmospheric Sciences GA CT2CZ UT WOS:000362610900007 ER PT J AU Lo, J Zheng, TY Olson, DG Ruppertsberger, N Tripathi, SA Tian, L Guss, AM Lynd, LR AF Lo, Jonathan Zheng, Tianyong Olson, Daniel G. Ruppertsberger, Natalie Tripathi, Shital A. Tian, Liang Guss, Adam M. Lynd, Lee R. TI Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism (vol 197, pg 2920, 2015) SO JOURNAL OF BACTERIOLOGY LA English DT Correction C1 [Lo, Jonathan; Zheng, Tianyong; Lynd, Lee R.] Dartmouth Coll, Dept Biol Sci, Hanover, NH 03755 USA. [Olson, Daniel G.; Ruppertsberger, Natalie; Tian, Liang; Lynd, Lee R.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA. [Tripathi, Shital A.] Total New Energies USA Inc, Emeryville, CA USA. [Guss, Adam M.; Lynd, Lee R.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA. [Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Tian, Liang; Guss, Adam M.; Lynd, Lee R.] BioEnergy Sci Ctr, Oak Ridge, TN USA. RP Lo, J (reprint author), Dartmouth Coll, Dept Biol Sci, Hanover, NH 03755 USA. NR 1 TC 0 Z9 0 U1 0 U2 3 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0021-9193 EI 1098-5530 J9 J BACTERIOL JI J. Bacteriol. PD OCT PY 2015 VL 197 IS 20 BP 3367 EP 3367 DI 10.1128/JB.00688-15 PG 1 WC Microbiology SC Microbiology GA CT1LA UT WOS:000362558600014 PM 26381190 ER PT J AU Sabnis, KD Akatay, MC Cui, YR Sollberger, FG Stach, EA Miller, JT Delgass, WN Ribeiro, FH AF Sabnis, Kaiwalya D. Akatay, M. Cem Cui, Yanran Sollberger, Fred G. Stach, Eric A. Miller, Jeffrey T. Delgass, W. Nicholas Ribeiro, Fabio H. TI Probing the active sites for water-gas shift over Pt/molybdenum carbide using multi-walled carbon nanotubes SO JOURNAL OF CATALYSIS LA English DT Article DE Molybdenum carbide; Platinum; Water-gas shift; MWCNT; STEM-EELS; XAS ID MODIFIED MOLYBDENUM CARBIDE; CATALYSTS; SELECTIVITY; SURFACES AB Pt/Mo2C is known to have water-gas shift (WGS) rate per total mole of Pt that is higher than on any oxide-supported Pt catalyst. The difficulties for the characterization of Pt/Mo2C were overcome by preparing the carbide using Multi-Walled Carbon Nanotubes (MWCNT), which showed the expected kinetics. X-ray absorption spectroscopy confirmed formation of alloy with Mo and STEM-EELS data confirmed the elemental composition of Pt particles as Pt-Mo for a series of Pt/Mo2C/MWCNT catalysts. A linear correlation is obtained between the WGS rate per gram at 120 degrees C and the area covered by Pt-Mo alloy nanoparticles on Mo2C, estimated using STEM images. Pt is shown to preferentially bind to the Mo2C domains. The kinetic data in tandem with the characterization techniques suggest that the active sites are formed by Pt-Mo alloy nanoparticles in contact with Mo2C, not by the formation of the alloy. The water activation on Mo2C is suggested to be the cause for the higher WGS rate over Pt/Mo2C. (C) 2015 Elsevier Inc. All rights reserved. C1 [Sabnis, Kaiwalya D.; Cui, Yanran; Sollberger, Fred G.; Miller, Jeffrey T.; Delgass, W. Nicholas; Ribeiro, Fabio H.] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA. [Akatay, M. Cem] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA. [Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Miller, Jeffrey T.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Ribeiro, FH (reprint author), Purdue Univ, Sch Chem Engn, 480 Stadium Mall Dr, W Lafayette, IN 47907 USA. EM fabio@purdue.edu RI Stach, Eric/D-8545-2011 OI Stach, Eric/0000-0002-3366-2153 FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-03ER15466, DE-AC02-06CH11357, DE-AC02-98CH10886]; U.S. Department of Energy, Office of Science [DE-AC02-06CH11357] FX Support for this research was provided by the U.S. Department of Energy, Office of Basic Energy Sciences, through the Catalysis Science Grant No. DE-FG02-03ER15466. Use of the Advanced Photon Source is supported by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. MRCAT operations are supported by the Department of Energy and the MRCAT member institutions. Scanning transmission electron microscopy was carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. NR 17 TC 5 Z9 5 U1 15 U2 64 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD OCT PY 2015 VL 330 BP 442 EP 451 DI 10.1016/j.jcat.2015.07.032 PG 10 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA CT2AA UT WOS:000362603200041 ER PT J AU Rauscher, SA Jiang, XY Steiner, A Williams, AP Cai, DM McDowell, NG AF Rauscher, Sara A. Jiang, Xiaoyan Steiner, Allison Williams, A. Park Cai, D. Michael McDowell, Nathan G. TI Sea Surface Temperature Warming Patterns and Future Vegetation Change SO JOURNAL OF CLIMATE LA English DT Article DE South America; Tropics; Vegetation-atmosphere interactions; Spring season ID AMAZONIAN FOREST DIEBACK; CARBON-CYCLE FEEDBACKS; CLIMATE-CHANGE; GLOBAL VEGETATION; TROPICAL PRECIPITATION; DYNAMIC VEGETATION; PLANT GEOGRAPHY; MODEL; DROUGHT; LAND AB Recent modeling studies of future vegetation change suggest the potential for large-scale forest die-off in the tropics. Taken together with observational evidence of increasing tree mortality in numerous ecosystem types, there is clearly a need for projections of vegetation change. To that end, the authors have performed an ensemble of climate-vegetation experiments with the National Science Foundation-DOE Community Atmosphere Model (CAM) coupled to the Community Land Model (CAM-CLM-CN) with its dynamic vegetation model enabled (CAM-CLM-CNDV). To overcome the limitations of using a single model, the authors employ the sea surface temperature (SST) warming patterns simulated by eight different models from the Coupled Model Intercomparison Program phase 3 (CMIP3) as boundary conditions. Since the SST warming pattern in part dictates how precipitation may change in the future, in this way a range of future vegetation-climate trajectories can be produced. On an annual average basis, this study's CAM-CLM-CN simulations do not produce as large a spread in projected precipitation as the original CMIP3 archive. These differences are due to the tendency of CAM-CLM-CN to increase tropical precipitation under a global warming scenario, although this response is modulated by the SST warming patterns imposed. However, the CAM-CLM-CN simulations reproduce the enhanced dry season in the tropics simulated by CMIP3. These simulations show longer fire seasons and increases in fractional area burned. In one ensemble member, extreme droughts over tropical South America lead to fires that remove vegetation cover in the eastern Amazon, suggesting that large-scale die-offs are an unlikely but still possible event. C1 [Rauscher, Sara A.] Univ Delaware, Dept Geog, Newark, DE 19716 USA. [Jiang, Xiaoyan] Natl Ctr Atmospher Res, Div Atmospher Chem, Boulder, CO 80307 USA. [Steiner, Allison] Univ Michigan, Dept Atmospher Ocean & Space Sci, Ann Arbor, MI 48109 USA. [Williams, A. Park] Columbia Univ, Lamont Doherty Earth Observ, Palisades, NY USA. [Cai, D. Michael] Los Alamos Natl Lab, Intelligence & Space Res Div, Los Alamos, NM USA. [McDowell, Nathan G.] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. RP Rauscher, SA (reprint author), Univ Delaware, Dept Geog, 219 Pearson Hall, Newark, DE 19716 USA. EM rauscher@udel.edu RI Williams, Park/B-8214-2016; Steiner, Allison/F-4942-2011 OI Williams, Park/0000-0001-8176-8166; FU Los Alamos National Laboratory LDRD; DOE Office of Science (BER); University Corporation for Atmospheric Research under sponsorship of National Science Foundation FX We thank three anonymous reviewers for their comments, which greatly helped to improve the content and presentation of this manuscript. We thank A. T. Hoang and S. Levis for their help with obtaining CMIP3 data and CLM4 initial data files. We thank S. Levis, D. Lawrence, and A. Giannini for helpful discussions. Los Alamos National Laboratory LDRD and DOE Office of Science (BER) provided funding for this project. The National Center for Atmospheric Research (NCAR) is operated by the University Corporation for Atmospheric Research under sponsorship of the National Science Foundation. NR 56 TC 0 Z9 0 U1 4 U2 24 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD OCT PY 2015 VL 28 IS 20 BP 7943 EP 7961 DI 10.1175/JCLI-D-14-00528.1 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CT2VF UT WOS:000362661800003 ER PT J AU Yoo, C Park, S Kim, D Yoon, JH Kim, HM AF Yoo, Changhyun Park, Sungsu Kim, Daehyun Yoon, Jin-Ho Kim, Hye-Mi TI Boreal Winter MJO Teleconnection in the Community Atmosphere Model Version 5 with the Unified Convection Parameterization SO JOURNAL OF CLIMATE LA English DT Article DE Circulation; Dynamics; Madden-Julian oscillation; Teleconnections; Models and modeling; Convective parameterization; General circulation models ID MADDEN-JULIAN OSCILLATION; NORTH-ATLANTIC OSCILLATION; CLIMATE MODELS; INTRASEASONAL VARIABILITY; SIMULATION DIAGNOSTICS; CIRCULATION ANOMALIES; PART I; PRECIPITATION; TEMPERATURE; PATTERNS AB The Madden-Julian oscillation (MJO), the dominant mode of tropical intraseasonal variability, influences weather and climate in the extratropics through atmospheric teleconnection. In this study, two simulations using the Community Atmosphere Model version 5 (CAM5)one with the default shallow and deep convection schemes and the other with the unified convection scheme (UNICON)are employed to examine the impacts of cumulus parameterizations on the simulation of the boreal wintertime MJO teleconnection in the Northern Hemisphere. It is demonstrated that the UNICON substantially improves the MJO teleconnection. When the UNICON is employed, the simulated circulation anomalies associated with the MJO better resemble the observed counterpart, compared to the simulation with the default convection schemes. Quantitatively, the pattern correlation for the 300-hPa geopotential height anomalies between the simulations and observation increases from 0.07 for the default schemes to 0.54 for the UNICON. These circulation anomalies associated with the MJO further help to enhance the surface air temperature and precipitation anomalies over North America, although room for improvement is still evident. Initial value calculations suggest that the realistic MJO teleconnection with the UNICON is not due to the changes in the background wind, but rather primarily to the improved tropical convective heating associated with the MJO. C1 [Yoo, Changhyun] Ewha Womans Univ, Dept Atmospher Sci & Engn, Seoul 120750, South Korea. [Park, Sungsu] Seoul Natl Univ, Sch Earth & Environm Sci, Seoul, South Korea. [Kim, Daehyun] Univ Washington, Dept Atmospher Sci, Seattle, WA 98195 USA. [Yoon, Jin-Ho] Pacific NW Natl Lab, Richland, WA 99352 USA. [Kim, Hye-Mi] SUNY Stony Brook, Sch Marine & Atmospher Sci, Stony Brook, NY 11794 USA. RP Yoo, C (reprint author), Ewha Womans Univ, Dept Atmospher Sci & Engn, 353 Engn Bldg,52 Ewhayeodae Gil, Seoul 120750, South Korea. EM cyoo@ewha.ac.kr FU Ewha Womans University; Korea Meteorological Administration Research and Development Program [KMIPA 2015-6110, CATER 2013-3142]; NASA [NNX13AM18G]; Office of Science of the U.S. Department of Energy; Department of Energy [DEAC05-76RLO1830]; National Science Foundation FX CY was supported by the Ewha Womans University Research Grant of 2015 and by the Korea Meteorological Administration Research and Development Program under Grant KMIPA 2015-6110. DK was supported by the NASA Grant NNX13AM18G and the Korea Meteorological Administration Research and Development Program under Grant CATER 2013-3142. J.-H. Yoon is supported by the Office of Science of the U.S. Department of Energy. PNNL is operated for the Department of Energy by Battelle Memorial Institute under Contract DEAC05-76RLO1830. The CESM project is supported by the National Science Foundation and the Office of Science of the U.S. Department of Energy. We thank two anonymous reviewers for their constructive comments and suggestions. NR 53 TC 0 Z9 0 U1 3 U2 7 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD OCT PY 2015 VL 28 IS 20 BP 8135 EP 8150 DI 10.1175/JCLI-D-15-0022.1 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CT2VF UT WOS:000362661800015 ER PT J AU Kravitz, B MacMartin, DG Rasch, PJ Jarvis, AJ AF Kravitz, Ben MacMartin, Douglas G. Rasch, Philip J. Jarvis, Andrew J. TI A New Method of Comparing Forcing Agents in Climate Models SO JOURNAL OF CLIMATE LA English DT Article DE Physical Meteorology and Climatology; Climate sensitivity; Feedback; Forcing; Radiative forcing; Models and modeling; Coupled models ID MEAN SURFACE-TEMPERATURE; CONTROL PERSPECTIVE; CO2; SENSITIVITY; ADJUSTMENT; FEEDBACKS; CMIP5 AB The authors describe a new method of comparing different climate forcing agents (e.g., CO2 concentration, CH4 concentration, and total solar irradiance) in climate models that circumvents many of the difficulties associated with explicit calculations of efficacy. This is achieved by introducing an explicit feedback loop external to a climate model that adjusts one forcing agent to balance another while keeping global-mean surface temperature constant. The convergence time of this feedback loop can be adjusted, allowing for comparisons of forcing agents to be achieved with relatively short simulations. Comparisons between forcing agents are highly linear in concordance with predicted scaling relationships; for example, the global-mean climate response to a doubling of the CO2 concentration is equivalent to that of a 2.1% change in total solar irradiance. This result is independent of the magnitude of the forcing agent (within the range of radiative forcings considered here) and is consistent across two different climate models. C1 [Kravitz, Ben; Rasch, Philip J.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [MacMartin, Douglas G.] CALTECH, Dept Comp & Math Sci, Pasadena, CA 91125 USA. [Jarvis, Andrew J.] Univ Lancaster, Lancaster Environm Ctr, Lancaster, England. RP Kravitz, B (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, POB 999,MSIN K9-30, Richland, WA 99352 USA. EM ben.kravitz@pnnl.gov RI MacMartin, Douglas/A-6333-2016 OI MacMartin, Douglas/0000-0003-1987-9417 FU Fund for Innovative Climate and Energy Research (FICER); U.S. Department of Energy by Battelle Memorial Institute [DE-AC05-76RL01830]; NASA High-End Computing (HEC) Program through the NASA Center for Climate Simulation (NCCS) at Goddard Space Flight Center; Engineering and Physical Sciences Research Council (EPSRC) [EP/I014721/1] FX We thank the climate physics group in the Atmospheric Sciences and Global Change Division at Pacific Northwest National Laboratory for helpful discussions and comments. In particular, we thank Karthik Balaguru, Susannah M. Burrows, Jennifer Comstock, Yang Gao, Steve Ghan, Po-Lun Ma, Yun Qian, Beat Schmid, Balwinder Singh, Steve Smith, and Jin-Ho Yoon. We also thank three anonymous reviewers for their helpful comments. Ben Kravitz is supported by the Fund for Innovative Climate and Energy Research (FICER). The Pacific Northwest National Laboratory is operated for the U.S. Department of Energy by Battelle Memorial Institute under Contract DE-AC05-76RL01830. Resources supporting this work were provided by the NASA High-End Computing (HEC) Program through the NASA Center for Climate Simulation (NCCS) at Goddard Space Flight Center. Andrew Jarvis was supported by Engineering and Physical Sciences Research Council (EPSRC) Grant EP/I014721/1. NR 39 TC 3 Z9 3 U1 2 U2 8 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0894-8755 EI 1520-0442 J9 J CLIMATE JI J. Clim. PD OCT PY 2015 VL 28 IS 20 BP 8203 EP 8218 DI 10.1175/JCLI-D-14-00663.1 PG 16 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CT2VF UT WOS:000362661800020 ER PT J AU Licavoli, JJ Gao, MC Sears, JS Jablonski, PD Hawk, JA AF Licavoli, Joseph J. Gao, Michael C. Sears, John S. Jablonski, Paul D. Hawk, Jeffrey A. TI Microstructure and Mechanical Behavior of High-Entropy Alloys SO JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE LA English DT Article DE deformation; FCC crystal structure; fracture; high-entropy alloys; microstructure; tensile properties ID TENSILE PROPERTIES; PHASE-STABILITY; DEFORMATION; EVOLUTION AB High-entropy alloys (HEAs) have generated interest in recent years due to their unique positioning within the alloy world. By incorporating a number of elements in high proportion, usually of equal atomic percent, they have high configurational entropy, and thus, they hold the promise of interesting and useful properties such as enhanced strength and alloy stability. The present study investigates the mechanical behavior, fracture characteristics, and microstructure of two single-phase FCC HEAs CoCrFeNi and CoCrFeNiMn with some detailed attention given to melting, homogenization, and thermo-mechanical processing. Ingots approaching 8 kg in mass were made by vacuum induction melting to avoid the extrinsic factors inherent to small-scale laboratory button samples. A computationally based homogenization heat treatment was given to both alloys in order to eliminate any solidification segregation. The alloys were then fabricated in the usual way (forging, followed by hot rolling) with typical thermo-mechanical processing parameters employed. Transmission electron microscopy was subsequently used to assess the single-phase nature of the alloys prior to mechanical testing. Tensile specimens (ASTM E8) were prepared with tensile mechanical properties obtained from room temperature through 800 A degrees C. Material from the gage section of selected tensile specimens was extracted to document room and elevated temperature deformation within the HEAs. Fracture surfaces were also examined to note fracture failure modes. The tensile behavior and selected tensile properties were compared with results in the literature for similar alloys. C1 [Licavoli, Joseph J.; Gao, Michael C.; Sears, John S.; Jablonski, Paul D.; Hawk, Jeffrey A.] Natl Energy Technol Lab, Albany, OR 97321 USA. [Gao, Michael C.; Sears, John S.] Natl Energy Technol Lab, AECOM, Albany, OR 97321 USA. RP Licavoli, JJ (reprint author), Natl Energy Technol Lab, Albany, OR 97321 USA. EM jeffhawk4@comcast.net FU Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL)-Strategic Center for Coal FX This work was funded by the Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL)-Strategic Center for Coal, managed by Robert Romanosky (Technology Manager) and Charles Miller (Technology Monitor). The Research was executed through NETL's Office of Research and Development's Innovative Process Technologies (IPT) Field Work Proposal. NR 30 TC 1 Z9 1 U1 9 U2 62 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1059-9495 EI 1544-1024 J9 J MATER ENG PERFORM JI J. Mater. Eng. Perform. PD OCT PY 2015 VL 24 IS 10 BP 3685 EP 3698 DI 10.1007/s11665-015-1679-7 PG 14 WC Materials Science, Multidisciplinary SC Materials Science GA CS7VV UT WOS:000362296000001 ER PT J AU Rozman, KA Kruzic, JJ Sears, JS Hawk, JA AF Rozman, Kyle A. Kruzic, Jamie J. Sears, John S. Hawk, Jeffrey A. TI Fatigue Crack Growth Mechanisms for Nickel-based Superalloy Haynes 282 at 550-750 A degrees C SO JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE LA English DT Article DE electron microscopy; fatigue; mechanical characterization; nickel-based superalloys ID ELEVATED-TEMPERATURE; ACTIVATION-ENERGY; CROSS-SLIP; MICROSTRUCTURE; BEHAVIOR; CREEP; PROPAGATION; OXIDATION; KINETICS; WASPALOY AB The fatigue crack growth rates for nickel-based superalloy Haynes 282 were measured at 550, 650, and 750 A degrees C using compact tension specimens with a load ratio of 0.1 and cyclic loading frequencies of 25 and 0.25 Hz. The crack path was observed to be primarily transgranular for all temperatures, and the observed effect of increasing temperature was to increase the fatigue crack growth rates. The activation energy associated with the increasing crack growth rates over these three temperatures was calculated less than 60 kJ/mol, which is significantly lower than typical creep or oxidation mechanisms; therefore, creep and oxidation cannot explain the increase in fatigue crack growth rates. Transmission electron microscopy was done on selected samples removed from the cyclic plastic zone, and a trend of decreasing dislocation density was observed with increasing temperature. Accordingly, the trend of increasing crack growth rates with increasing temperature was attributed to softening associated with thermally assisted cross slip and dislocation annihilation. C1 [Rozman, Kyle A.] Natl Energy Technol Lab, ORISE, Albany, OR 97321 USA. [Kruzic, Jamie J.] Oregon State Univ, Sch Mech Ind & Mfg Engn, Mat Sci, Corvallis, OR 97331 USA. [Sears, John S.] Natl Energy Technol Lab, AECOM, Albany, OR 97321 USA. [Sears, John S.; Hawk, Jeffrey A.] Natl Energy Technol Lab, Albany, OR 97321 USA. RP Rozman, KA (reprint author), Natl Energy Technol Lab, ORISE, 1450 Queen Ave SW, Albany, OR 97321 USA. EM jeffhawk4@comcast.net RI Kruzic, Jamie/M-3558-2014 OI Kruzic, Jamie/0000-0002-9695-1921 FU Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL)-Strategic Center for Coal FX This work was funded by the Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL)-Strategic Center for Coal, managed by Robert Romanosky (Technology Manager) and Charles Miller (Technology Monitor). The Research was executed through NETL's Office of Research and Development's Innovative Process Technologies (IPT) Field Work Proposal with David Alman serving as the Materials Focus Area Lead. NR 31 TC 0 Z9 0 U1 3 U2 19 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1059-9495 EI 1544-1024 J9 J MATER ENG PERFORM JI J. Mater. Eng. Perform. PD OCT PY 2015 VL 24 IS 10 BP 3699 EP 3707 DI 10.1007/s11665-015-1678-8 PG 9 WC Materials Science, Multidisciplinary SC Materials Science GA CS7VV UT WOS:000362296000002 ER PT J AU Foulds, K Donaldson, M Kao, SF Letukas, V Korber, B Keele, B Mascola, J Roederer, M AF Foulds, Kathryn Donaldson, Mitzi Kao, Shing-Fen Letukas, Valerie Korber, Bette Keele, Brandon Mascola, John Roederer, Mario TI IMMUNOLOGICAL CORRELATES OF PROTECTION AGAINST SIV PATHOGENESIS FOLLOWING VACCINATION WITH MOSAIC AND NATURAL PROTEINS SO JOURNAL OF MEDICAL PRIMATOLOGY LA English DT Meeting Abstract C1 [Foulds, Kathryn; Donaldson, Mitzi; Kao, Shing-Fen; Letukas, Valerie; Mascola, John; Roederer, Mario] NIAID, NIH, VRC, Bethesda, MD 20892 USA. [Korber, Bette] Los Alamos Natl Lab, Los Alamos, NM USA. [Keele, Brandon] AIDS & Canc Virus Program, Frederick, MD USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0047-2565 EI 1600-0684 J9 J MED PRIMATOL JI J. Med. Primatol. PD OCT PY 2015 VL 44 IS 5 SI SI MA O6.01 BP 321 EP 321 PG 1 WC Veterinary Sciences; Zoology SC Veterinary Sciences; Zoology GA CS3IM UT WOS:000361966000057 ER PT J AU Yagnamurthy, S Boyce, BL Chasiotis, I AF Yagnamurthy, Sivakumar Boyce, Brad L. Chasiotis, Ioannis TI Role of Microstructure and Doping on the Mechanical Strength and Toughness of Polysilicon Thin Films SO JOURNAL OF MICROELECTROMECHANICAL SYSTEMS LA English DT Article DE Critical stress intensity factor; Weibull; grain size; MEMS; size effects ID SINGLE-CRYSTAL SILICON; GRAIN-GROWTH MECHANISM; POLYCRYSTALLINE SILICON; FRACTURE-TOUGHNESS; BRITTLE MATERIALS; CRACK-GROWTH; MEMS; SURFACE; SIZE; MORPHOLOGY AB The role of microstructure and doping on the mechanical strength of microscale tension specimens of columnar grain and laminated polysilicon doped with different concentrations of phosphorus was investigated. The average tensile strengths of undoped columnar and laminated polysilicon specimens were 1.3 +/- 0.1 and 2.45 +/- 0.3 GPa, respectively. Heavy doping reduced the strength of columnar polysilicon specimens to 0.9 +/- 0.1 GPa. On grounds of Weibull statistics, the experimental results from specimens with gauge sections of 1000 mu m x 100 mu m x 1 mu m predicted quite well the tensile strength of specimens with gauge sections of 150 mu m x 3.75 mu m x 1 mu m, and vice versa. The large difference in the mechanical strength between columnar and laminated polysilicon specimens was due to sidewall flaws in columnar polysilicon, which were introduced during reactive ion etching (RIE) and were further exacerbated by phosphorus doping. Removal of the large defect regions at the sidewalls of columnar polysilicon specimens via ion milling increased their tensile strength by 70%-100%, approaching the strength of laminated polysilicon, which implies that the two types of polysilicon films have comparable tensile strength. Measurements of the effective mode I critical stress intensity factor, KIC, eff, also showed that all types of polysilicon films had comparable resistance to fracture. Therefore, additional processing steps to eliminate the edge flaws in RIE patterned devices could result in significantly stronger microelectromechanical system components fabricated by conventional columnar polysilicon films. [2014-0269] C1 [Yagnamurthy, Sivakumar; Chasiotis, Ioannis] Univ Illinois, Dept Aerosp Engn, Champaign, IL 61820 USA. [Boyce, Brad L.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Yagnamurthy, S (reprint author), Univ Illinois, Dept Aerosp Engn, Champaign, IL 61820 USA. EM sivakumar.yagnamurthy@intel.com; blboyce@sandia.gov; chasioti@illinois.edu FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors thank M. J. Shaw for coordinating the fabrication of the custom polysilicon specimens. Additionally, they thank the staff at the Materials Research Laboratory, University of Illinois at Urbana Champaign for their extended help during the usage of SEM, AFM and FIB. 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 51 TC 1 Z9 1 U1 2 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1057-7157 EI 1941-0158 J9 J MICROELECTROMECH S JI J. Microelectromech. Syst. PD OCT PY 2015 VL 24 IS 5 BP 1436 EP 1452 DI 10.1109/JMEMS.2015.2410215 PG 17 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Instruments & Instrumentation; Physics, Applied SC Engineering; Science & Technology - Other Topics; Instruments & Instrumentation; Physics GA CS8RB UT WOS:000362354900023 ER PT J AU Zhou, CS Fang, ZGZ Bowman, RC Xia, Y Lu, J Luo, XY Ren, Y AF Zhou, Chengshang Fang, Zhigang Zak Bowman, Robert C., Jr. Xia, Yang Lu, Jun Luo, Xiangyi Ren, Yang TI Stability of Catalyzed Magnesium Hydride Nanocrystalline During Hydrogen Cycling. Part II: Microstructure Evolution SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID SORPTION KINETICS; MGH2; STORAGE; TEM; NB2O5; SIZE; DEHYDROGENATION; DESORPTION; MECHANISMS; DIFFUSION AB In Part I, the cyclic stabilities of the kinetics of catalyzed MgH2 systems including MgH2-TiH2, MgH2-TiMn2, and MgH2-VTiCr were investigated, showing stable kinetics at 300 degrees C but deteriorations of the hydrogenation kinetics at temperatures below 150 degrees C. The present Part II describes the characterization of uncycled and cycled catalyzed MgH2 by X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), and X-ray photoelectron spectroscopy (XPS) analysis. XRD analysis shows the crystallite sizes of the Mg and MgH2 significantly increased after the cycling. The mean crystallite sizes of the catalysts (TiH2 and VTiCr) increased moderately after the cycling. SEM and TEM imaging were used to compare the microstructures of uncycled (as-milled) and cycled materials, revealing a drastic change of the microstructure after 100 cycles. In particular, results from energy-dispersive spectroscopy (EDS) mapping show that a change of distribution of the catalyst particles in the Mg and MgH2 phase occurred during the cycling. C1 [Zhou, Chengshang; Fang, Zhigang Zak; Bowman, Robert C., Jr.; Xia, Yang] Univ Utah, Dept Met Engn, Salt Lake City, UT 84112 USA. [Lu, Jun; Luo, Xiangyi] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Ren, Yang] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Fang, ZGZ (reprint author), Univ Utah, Dept Met Engn, 135 South 1460 East,Room 412, Salt Lake City, UT 84112 USA. EM zak.fang@utah.edu OI Bowman, Robert/0000-0002-2114-1713 FU U.S. Department of Energy (DOE) [DE-AR0000173]; College of Engineering, Health Sciences Center, Office of the Vice President for Research; Utah Science Technology and Research (USTAR) initiative of the State of Utah; MRSEC Program of the NSF [DMR-1121252] FX This research was supported by the U.S. Department of Energy (DOE) under contract number DE-AR0000173. The TEM work made use of University of Utah shared facilities of the Micron Technology Foundation Inc. Microscopy Suite sponsored by the College of Engineering, Health Sciences Center, Office of the Vice President for Research, and the Utah Science Technology and Research (USTAR) initiative of the State of Utah. The TEM work made use of University of Utah USTAR shared facilities supported, in part, by the MRSEC Program of the NSF under Award No. DMR-1121252. The authors thank Dr. Brian van Devener for TEM and XPS analysis at Utah Nanofab, University of Utah. NR 34 TC 2 Z9 2 U1 9 U2 30 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD OCT 1 PY 2015 VL 119 IS 39 BP 22272 EP 22280 DI 10.1021/acs.jpcc.5b06192 PG 9 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS9CC UT WOS:000362385700003 ER PT J AU Berman, GP Nesterov, AI Lopez, GV Sayre, RT AF Berman, Gennady P. Nesterov, Alexander I. Lopez, Gustavo V. Sayre, Richard T. TI Superradiance Transition and Nonphotochemical Quenching in Photosynthetic Complexes SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID QUANTUM ELECTRON-TRANSFER; CHARGE-TRANSFER STATE; GREEN PLANTS; OVERLAPPING RESONANCES; CHAOTIC SCATTERING; SYSTEMS; MODEL; PROTEIN; POLES AB We demonstrate numerically that superradiance could play a significant role in light-harvesting complexes, when two escape channels into continuum for the exciton are competing. Our model consists of a network of five interconnected sites (discrete excitonic states). Damaging and charge transfer states are linked to their sinks (independent continuum electron spectra), in which the chemical reactions occur. The superradiance transition in the charge transfer (or in the damaging) channel occurs at particular electron transfer rates from the discrete to the continuum electron spectra and can be characterized by a segregation of the imaginary parts of the eigenvalues of the effective non-Hermitian Hamiltonian. All five excitonic sites interact with their protein environment that is modeled by a random stochastic process. We find the region of parameters in which the superradiance transition into the charge transfer channel takes place. We demonstrate that this superradiance transition has the capability of producing optimal escape into the charge transfer channel. C1 [Berman, Gennady P.] Los Alamos Natl Lab, Div Theoret, T 4, Los Alamos, NM 87544 USA. [Berman, Gennady P.; Sayre, Richard T.] New Mexico Consortium, Los Alamos, NM 87544 USA. [Nesterov, Alexander I.; Lopez, Gustavo V.] Univ Guadalajara, Dept Fis, Guadalajara 44100, Jalisco, Mexico. [Sayre, Richard T.] Los Alamos Natl Lab, Div Biol, B 11, Los Alamos, NM 87544 USA. RP Nesterov, AI (reprint author), Univ Guadalajara, Dept Fis, Guadalajara 44100, Jalisco, Mexico. EM nesterov@cencar.udg.mx OI Sayre, Richard/0000-0002-3153-7084 FU National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396]; CONACyT; LDRD program at LANL FX This work was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. A.I.N. and G.L.V. acknowledge the support from the CONACyT. G.P.B. and R.T.S. acknowledge the support from the LDRD program at LANL. NR 46 TC 2 Z9 2 U1 1 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD OCT 1 PY 2015 VL 119 IS 39 BP 22289 EP 22296 DI 10.1021/acs.jpcc.5b04455 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS9CC UT WOS:000362385700005 ER PT J AU Li, K Zheng, HY Wang, LJ Tulk, CA Molaison, JJ Feygenson, M Yang, WG Guthrie, M Mao, H AF Li, Kuo Zheng, Haiyan Wang, Lijuan Tulk, Christopher A. Molaison, Jamie J. Feygenson, Mikhail Yang, Wenge Guthrie, Malcolm Mao, Hokwang TI K3Fe(CN)(6) under External Pressure: Dimerization of CN- Coupled with Electron Transfer to Fe(III) SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID INDUCED POLYMERIZATION; X-RAY; ALKALI CYANIDES; SCATTERING; COMPLEXES; NEUTRON; STATE; RAMAN; IRON AB The addition polymerization of charged monomers like C C2- and C N- is scarcely seen at ambient conditions but can progress under external pressure with their conductivity significantly enhanced, which expands the research field of polymer science to inorganic salts. The reaction pressures of transition metal cyanides like Prussian blue and K3Fe(CN)(6) are much lower than that of alkali cyanides. To figure out the effect of the transition metal on the reaction, the crystal structure and electronic structure of K3Fe(CN)(6) under external pressure are investigated by in situ neutron diffraction, in situ X-ray absorption fine structure (XAFS), and neutron pair distribution functions (PDF) up to similar to 15 GPa. The cyanide anions react following a sequence of approaching-bonding-stabilizing. The Fe(III) brings the cyanides closer which makes the bonding progress at a low pressure (2-4 GPa). At similar to 8 GPa, an electron transfers from the CN to Fe(III), reduces the charge density on cyanide ions, and stabilizes the reaction product of cyanide. From this study we can conclude that bringing the monomers closer and reducing their charge density are two effective routes to decrease the reaction pressure, which is important for designing novel pressure induced conductor and excellent electrode materials. C1 [Li, Kuo; Zheng, Haiyan; Wang, Lijuan; Yang, Wenge; Mao, Hokwang] Ctr High Pressure Sci & Technol Adv Res, Beijing 100094, Peoples R China. [Li, Kuo; Zheng, Haiyan; Guthrie, Malcolm; Mao, Hokwang] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. [Tulk, Christopher A.; Molaison, Jamie J.; Feygenson, Mikhail] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37830 USA. [Yang, Wenge] Carnegie Inst Sci, Geophys Lab, HPSynC, Argonne, IL 60439 USA. RP Li, K (reprint author), Ctr High Pressure Sci & Technol Adv Res, Beijing 100094, Peoples R China. EM likuo@hpstar.ac.cn; zhenghy@hpstar.ac.cn RI Feygenson, Mikhail /H-9972-2014; Tulk, Chris/R-6088-2016 OI Feygenson, Mikhail /0000-0002-0316-3265; Tulk, Chris/0000-0003-3400-3878 FU Energy Frontier Research in Extreme Environment (EFree) Center, an Energy Frontier Research Center - Basic Energy Sciences (BES), Department of Energy (DOE) [DE-SC0001057]; DOE-BES X-ray Scattering Core Program [DE-FG02-99ER45775] FX This work was partially supported as part of the Energy Frontier Research in Extreme Environment (EFree) Center, an Energy Frontier Research Center funded by Basic Energy Sciences (BES), Department of Energy (DOE), under Award DE-SC0001057. Wenge Yang and Ho-kwang Mao acknowledge the financial support from DOE-BES X-ray Scattering Core Program under Grant DE-FG02-99ER45775. NR 33 TC 1 Z9 1 U1 3 U2 30 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD OCT 1 PY 2015 VL 119 IS 39 BP 22351 EP 22356 DI 10.1021/acs.jpcc.5b06793 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS9CC UT WOS:000362385700011 ER PT J AU McCloy, JS Jiang, WL Bennett, W Engelhard, M Lindemuth, J Parmar, N Exarhos, GJ AF McCloy, John S. Jiang, Weilin Bennett, Wendy Engelhard, Mark Lindemuth, Jeffrey Parmar, Narendra Exarhos, Gregory J. TI Electrical and Magnetic Properties Modification in Heavy Ion Irradiated Nanograin NixCo(3-x)O4 Films SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID X-RAY PHOTOELECTRON; FERRIMAGNETIC SPINEL NICO2O4; NON-CRYSTALLINE MATERIALS; NICKEL-COBALT OXIDES; GLASS BEHAVIOR; INFRARED TRANSPARENCY; NEUTRON-DIFFRACTION; EXCHANGE BIAS; HIGH-PRESSURE; MIXED OXIDES AB Reactively sputtered NixCo(3-x)O4 films (x = 1.5, 1.0, and 0.75) were grown and subsequently irradiated with 5.5 MeV Si+ ions to investigate effects of lattice-site and charge state distribution. Films were characterized before and after irradiation by X-ray diffraction, X-ray photoemission spectroscopy, Rutherford backscattering spectroscopy, electric resistivity measurements, and temperature-dependent AC and DC magnetometry. Results indicate that ion irradiation induces oxygen loss, partial reduction of nickel, and an increase in both low-temperature ferrimagnetism and room-temperature conductivity. Frequency-dependent AC magnetic susceptibility measurements indicate a spin-glass-like transition at low temperature which moves to higher temperature after irradiation. Significance of the charge transfer for magnetism and conduction in a mixed spinel with Co2+, Co3+, Ni2+, and Ni3+ in tetrahedral and octahedral sites is discussed. C1 [McCloy, John S.; Parmar, Narendra] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [McCloy, John S.; Parmar, Narendra] Washington State Univ, Mat Sci & Engn Program, Pullman, WA 99164 USA. [Jiang, Weilin; Bennett, Wendy; Exarhos, Gregory J.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Engelhard, Mark] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Lindemuth, Jeffrey] Lake Shore Cryotron Inc, Westerville, OH 43081 USA. RP McCloy, JS (reprint author), Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. FU Laboratory Directed Research and Development (LDRD) program at the Pacific Northwest National Laboratory (PNNL); U.S. Department of Energy (DOE) [DE-AC05-76RL01830]; DOE's Office of Biological and Environmental Research FX This work was supported in part by the Laboratory Directed Research and Development (LDRD) program at the Pacific Northwest National Laboratory (PNNL). PNNL is operated for the U.S. Department of Energy (DOE) by Battelle under Contract DE-AC05-76RL01830. Some of the research was performed using facilities within the Environmental Molecular Sciences Laboratory (EMSL) at PNNL, sponsored by the DOE's Office of Biological and Environmental Research. The authors thank Saehwa Chong, Chuck Henager, Alex Rettie, and Scott Chambers for helpful comments. NR 94 TC 0 Z9 0 U1 6 U2 35 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD OCT 1 PY 2015 VL 119 IS 39 BP 22465 EP 22476 DI 10.1021/acs.jpcc.5b06406 PG 12 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS9CC UT WOS:000362385700024 ER PT J AU Bobadilla, AD Ocola, LE Sumant, AV Kaminski, M Kumar, N Seminario, JM AF Bobadilla, Alfredo D. Ocola, Leonidas E. Sumant, Anirudha V. Kaminski, Michael Kumar, Narendra Seminario, Jorge M. TI Europium Effect on the Electron Transport in Graphene Ribbons SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID EFFECTIVE CORE POTENTIALS; FIELD-EFFECT TRANSISTORS; MOLECULAR-DYNAMICS; OXIDE NANOSHEETS; FUNCTIONALIZED GRAPHENE; SEQUENTIAL EXTRACTION; NUCLEAR FORENSICS; PHASE-TRANSITIONS; WATER-QUALITY; BASIS-SETS AB We report in this complementary theoretical-experimental work the effect of gating on the electron transport of graphene ribbons when exposed to very low concentration of europium in an aqueous solution. We find a direct correlation between the level of concentration of europium ions in the solvent and the change in electron transport in graphene, observing a change of up to 3 orders of magnitude at the lowest level of concentration tested (0.1 mM), suggesting a possibility that graphene ribbons can be used for detecting very low concentrations of europium in liquid solutions. C1 [Bobadilla, Alfredo D.; Kumar, Narendra; Seminario, Jorge M.] Texas A&M Univ, Dept Mat Sci & Engn, Dept Elect & Comp Engn, Dept Chem Engn, College Stn, TX 77843 USA. [Bobadilla, Alfredo D.; Kaminski, Michael] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. [Ocola, Leonidas E.; Sumant, Anirudha V.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Seminario, JM (reprint author), Texas A&M Univ, Dept Mat Sci & Engn, Dept Elect & Comp Engn, Dept Chem Engn, College Stn, TX 77843 USA. EM seminario@tamu.edu OI BOBADILLA, ALFREDO/0000-0001-6977-9698; Ocola, Leonidas/0000-0003-4990-1064 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357]; Argonne National Laboratory's Laboratory-Directed Research and Development Strategic Initiative FX 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 DE-AC02-06CH11357. 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 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. J.M.S. also acknowledges high-performance computing support provided by the Texas A&M Supercomputer Facility and the Texas Advanced Computing Center (TACC) as well as the financial support from Argonne National Laboratory's Laboratory-Directed Research and Development Strategic Initiative. NR 90 TC 0 Z9 0 U1 20 U2 33 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD OCT 1 PY 2015 VL 119 IS 39 BP 22486 EP 22495 DI 10.1021/acs.jpcc.5b06499 PG 10 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS9CC UT WOS:000362385700026 ER PT J AU Manurung, R Holden, D Miklitz, M Chen, LJ Hasell, T Chong, SY Haranczyk, M Cooper, AI Jelfs, KE AF Manurung, Rex Holden, Daniel Miklitz, Marcin Chen, Linjiang Hasell, Tom Chong, Samantha Y. Haranczyk, Maciej Cooper, Andrew I. Jelfs, Kim E. TI Tunable Porosity through Cooperative Diffusion in a Multicomponent Porous Molecular Crystal SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID METAL-ORGANIC FRAMEWORKS; DYNAMICS SIMULATIONS; FUNCTIONAL-GROUPS; CARBON-DIOXIDE; CAGE COMPOUNDS; SURFACE-AREA; FLEXIBILITY; SELECTIVITY; SEPARATION; HYDROGEN AB A combination of different molecular simulation techniques was used to begin to uncover the mechanism behind the compositional tuning of gas sorption behavior in a multicomponent porous molecular crystal, CC1 center dot CC3(n)center dot CC4(1-n), where 0 < n < 1. Gas access to formally occluded voids was found to be allowed through a cooperative diffusion mechanism that requires the presence of the guest for the channel to briefly open. Molecular dynamics simulations and dynamic void analysis suggest two putative diffusion mechanisms. We propose that the gas diffusion is controlled by the cage vertices that surround the void, with the slightly smaller and more mobile cydopentane vertices in CC4 allowing more facile nitrogen diffusion than the cydohexane vertices in CC3. A combination of sorption simulations, void analysis, and statistical calculations suggests the diffusion mechanism may rely upon the presence of two CC4 molecules adjacent to the occluded voids. C1 [Manurung, Rex; Miklitz, Marcin; Jelfs, Kim E.] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England. [Holden, Daniel; Chen, Linjiang; Hasell, Tom; Chong, Samantha Y.; Cooper, Andrew I.] Univ Liverpool, Dept Chem, Liverpool L69 7ZD, Merseyside, England. [Holden, Daniel; Chen, Linjiang; Hasell, Tom; Chong, Samantha Y.; Cooper, Andrew I.] Univ Liverpool, Ctr Mat Discovery, Liverpool L69 7ZD, Merseyside, England. [Haranczyk, Maciej] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. RP Jelfs, KE (reprint author), Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England. EM k.jelfs@imperial.ac.uk RI Hasell, Tom/G-3588-2011; Jelfs, Kim/E-1802-2011; Chong, Samantha/B-4031-2009; Miklitz, Marcin/D-4912-2017 OI Hasell, Tom/0000-0003-4736-0604; Jelfs, Kim/0000-0001-7683-7630; Chong, Samantha/0000-0002-3095-875X; Miklitz, Marcin/0000-0002-0144-3116 FU Royal Society; European Research Council [ERC-ADG-2012-321156-ROBOT]; EPSRC [EP/H000925/1, EP/L000202]; Center for Applied Mathematics for Energy Research Applications (CAMERA) - U.S. Department of Energy [DE-AC02- 05CH11231] FX We acknowledge the Royal Society for a University Research Fellowship (K.E.J.), the European Research Council (ERC-ADG-2012-321156-ROBOT), and the EPSRC (EP/H000925/1) for financial support. M.H. was supported by the Center for Applied Mathematics for Energy Research Applications (CAMERA), funded by the U.S. Department of Energy under Contract No. DE-AC02- 05CH11231. We acknowledge the U.K.'s Materials Chemistry Consortium, which is funded by the EPSRC (EP/L000202), for time on the U.K supercomputer, ARCHER. NR 42 TC 4 Z9 4 U1 4 U2 25 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD OCT 1 PY 2015 VL 119 IS 39 BP 22577 EP 22586 DI 10.1021/acs.jpcc.5b07200 PG 10 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS9CC UT WOS:000362385700036 ER PT J AU Ramakrishna, S Pelton, M Gray, SK Seideman, T AF Ramakrishna, S. Pelton, Matthew Gray, Stephen K. Seideman, Tamar TI Plasmon-Enhanced Electron Injection in Dye-Sensitized Solar Cells SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID NANOPARTICLES; NANOSTRUCTURES AB Recent experiments have shown that the efficiency of photoinduced electron transfer from sensitizers (molecules or quantum dots) to semiconductors can be enhanced by coupling the sensitizers to plasmon resonances in metal nanoparticles. Here, we use a model-Hamiltonian approach to show theoretically that there is an optimal coupling between the sensitizer and plasmons that maximizes the electron-transfer efficiency. This optimum results from the competition between electron transfer, plasmon relaxation, and plasmon decoherence. For coupling values that exceed the optimal value, the dynamics of electron transfer from the sensitizer to the semiconductor can be significantly modified due to the sensitizer plasmon coupling. C1 [Ramakrishna, S.; Seideman, Tamar] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Pelton, Matthew] Univ Maryland Baltimore Cty, Dept Phys, Baltimore, MD 21250 USA. [Gray, Stephen K.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Seideman, T (reprint author), Northwestern Univ, Dept Chem, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM t-seideman@northwestern.edu RI Pelton, Matthew/H-7482-2013 OI Pelton, Matthew/0000-0002-6370-8765 FU National Science Foundation [1465201]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CH11357] FX T.S. thanks the National Science Foundation (Grant 1465201) for support of this research. This work was performed, in part, at the Center for Nanoscale Materials, a U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract DE-AC02-06CH11357. NR 30 TC 4 Z9 4 U1 3 U2 22 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1932-7447 J9 J PHYS CHEM C JI J. Phys. Chem. C PD OCT 1 PY 2015 VL 119 IS 39 BP 22640 EP 22645 DI 10.1021/acs.jpcc.5b07660 PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS9CC UT WOS:000362385700044 ER PT J AU Adamska, L Nazin, GV Doorn, SK Tretiak, S AF Adamska, Lyudmyla Nazin, George V. Doorn, Stephen K. Tretiak, Sergei TI Self-Trapping of Charge Carriers in Semiconducting Carbon Nanotubes: Structural Analysis SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID SOLAR-CELLS; ELECTRONIC-STRUCTURE; EXCITONS; CYCLOPARAPHENYLENES; EXCITATIONS; TRANSISTORS; DEPENDENCE; DISTORTION; ENERGIES; POLYMERS AB The spatial extent of charged electronic states in semiconducting carbon nanotubes with indices (6,5) and (7,6) was evaluated using density functional theory. It was observed that electrons and holes self-trap along the nanotube axis on length scales of about 4 and 8 nm, respectively, which localize cations and anions on comparable length scales. Self-trapping is accompanied by local structural distortions showing periodic bond-length alternation. The average lengthening (shortening) of the bonds for anions (cations) is expected to shift the G-mode frequency to lower (higher) values. The smaller-diameter nanotube has reduced structural relaxation due to higher carbon carbon bond strain. The reorganization energy due to charge-induced deformations in both nanotubes is found to be in the 30-60 meV range. Our results represent the first theoretical simulation of self-trapping of charge carriers in semiconducting nanotubes, and agree with available experimental data. C1 [Adamska, Lyudmyla; Tretiak, Sergei] Los Alamos Natl Lab, Theoret Div, Los Alamos, NM 87545 USA. [Adamska, Lyudmyla; Tretiak, Sergei] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Nazin, George V.] Dept Chem & Biochem, Eugene, OR 97403 USA. [Doorn, Stephen K.; Tretiak, Sergei] Los Alamos Natl Lab, Ctr Integrated Nanotechnol CINT, Los Alamos, NM 87545 USA. RP Adamska, L (reprint author), Los Alamos Natl Lab, Theoret Div, POB 1663, Los Alamos, NM 87545 USA. RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU U.S. Department of Energy; Los Alamos LDRD funds; U.S. Department of Energy [DE-AC5206NA25396]; Center for Integrated Nanotechnologies (CINT); Center for Nonlinear Studies (CNLS) at LANL; NSF CAREER award [CHE-1454036] FX L.A. acknowledges Jin Liu for his help with simulations. This work was supported by the U.S. Department of Energy and Los Alamos LDRD funds. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC5206NA25396. We acknowledge support from the Center for Integrated Nanotechnologies (CINT) and the Center for Nonlinear Studies (CNLS) at LANL. G.V.N. acknowledges support by NSF CAREER award CHE-1454036. NR 49 TC 0 Z9 0 U1 4 U2 16 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1948-7185 J9 J PHYS CHEM LETT JI J. Phys. Chem. Lett. PD OCT 1 PY 2015 VL 6 IS 19 BP 3873 EP 3879 DI 10.1021/acs.jpclett.5b01729 PG 7 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CS9ED UT WOS:000362391000016 PM 26722885 ER PT J AU Cosby, T Holt, A Griffin, PJ Wang, YY Sangoro, J AF Cosby, Tyler Holt, Adam Griffin, Philip J. Wang, Yangyang Sangoro, Joshua TI Proton Transport in Imidazoles: Unraveling the Role of Supramolecular Structure SO JOURNAL OF PHYSICAL CHEMISTRY LETTERS LA English DT Article ID IONIC LIQUIDS; CHARGE-TRANSPORT; MOLECULAR-DYNAMICS; DISORDERED SOLIDS; AC CONDUCTION; SYSTEMS; CHAINS; RELAXATION; MECHANISM; MEMBRANES AB The impact of supramolecular hydrogen bonded networks on dynamics and charge transport in 2-ethyl-4-methylimidazole (2E4MIm), a model proton conducting system, is investigated by broadband dielectric spectroscopy, depolarized dynamic light scattering, viscometry, and calorimetry. It is observed that the slow, Debyelike relaxation reflecting the supramolecular structure in neat 2E4MIm is eliminated upon the addition of minute amounts of levulinic acid. This is attributed to the dissociation of imidazole molecules and the breaking down of hydrogen-bonded chains, which leads to a 10-fold enhancement of ionic conductivity. C1 [Cosby, Tyler; Sangoro, Joshua] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Holt, Adam] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Griffin, Philip J.] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Wang, Yangyang] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Cosby, T (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. RI Wang, Yangyang/A-5925-2010 OI Wang, Yangyang/0000-0001-7042-9804 FU Sustainable Energy Education and Research Center (SEERC) at UTK; UT Science Alliance through JDRD Collaborative Cohort Program; Division of Scientific User Facilities, Office of Basic Energy Sciences, U.S. Department of Energy FX We gratefully acknowledge financial support from the Sustainable Energy Education and Research Center (SEERC) at UTK and the UT Science Alliance through the JDRD Collaborative Cohort Program. We also thank Alexei Sokolov for granting us access to dynamic light scattering equipment. The viscometry measurement was conducted at the Oak Ridge National Laboratory's Center for Nanophase Materials Sciences, which is sponsored by the Division of Scientific User Facilities, Office of Basic Energy Sciences, U.S. Department of Energy. NR 37 TC 2 Z9 2 U1 7 U2 34 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1948-7185 J9 J PHYS CHEM LETT JI J. Phys. Chem. Lett. PD OCT 1 PY 2015 VL 6 IS 19 BP 3961 EP 3965 DI 10.1021/acs.jpclett.5b01887 PG 5 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Atomic, Molecular & Chemical SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CS9ED UT WOS:000362391000031 PM 26722899 ER PT J AU Gao, YF Larson, BC AF Gao, Yanfei Larson, Bennett C. TI Displacement fields and self-energies of circular and polygonal dislocation loops in homogeneous and layered anisotropic solids SO JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS LA English DT Article DE Dislocation loop; Anisotropic elasticity; Equivalence between dislocation and contact problems ID X-RAY-SCATTERING; CUBIC-CRYSTALS; GRADIENT ELASTICITY; DIFFUSE-SCATTERING; THIN-FILMS; INDENTATION; DYNAMICS; NANOINDENTATION; BIMATERIALS; SIMULATION AB There are large classes of materials problems that involve the solutions of stress, displacement, and strain energy of dislocation loops in elastically anisotropic solids, including increasingly detailed investigations of the generation and evolution of irradiation induced defect clusters ranging in sizes from the micro- to meso-scopic length scales. Based on a two-dimensional Fourier transform and Stroh formalism that are ideal for homogeneous and layered anisotropic solids, we have developed robust and computationally efficient methods to calculate the displacement fields for circular and polygonal dislocation loops. Using the homogeneous nature of the Green tensor of order 1, we have shown that the displacement and stress fields of dislocation loops can be obtained by numerical quadrature of a line integral. In addition, it is shown that the sextuple integrals associated with the strain energy of loops can be represented by the product of a prefactor containing elastic anisotropy effects and a universal term that is singular and equal to that for elastic isotropic case. Furthermore, we have found that the self-energy prefactor of prismatic loops is identical to the effective modulus of normal contact, and the pre-factor of shear loops differs from the effective indentation modulus in shear by only a few percent. These results provide a convenient method for examining dislocation reaction energetic and efficient procedures for numerical computation of local displacements and stresses of dislocation loops, both of which play integral roles in quantitative defect analyses within combined experimental-theoretical investigations. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Gao, Yanfei; Larson, Bennett C.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Gao, Yanfei] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Gao, YF (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM ygao7@utk.edu; larsonbc@ornl.gov RI Gao, Yanfei/F-9034-2010 OI Gao, Yanfei/0000-0003-2082-857X FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was sponsored by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. YFG is grateful to Haixuan Xu for fruitful discussions on reactions of dislocation loops. NR 43 TC 4 Z9 4 U1 4 U2 16 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0022-5096 EI 1873-4782 J9 J MECH PHYS SOLIDS JI J. Mech. Phys. Solids PD OCT PY 2015 VL 83 BP 104 EP 128 DI 10.1016/j.jmps.2015.06.008 PG 25 WC Materials Science, Multidisciplinary; Mechanics; Physics, Condensed Matter SC Materials Science; Mechanics; Physics GA CS9AK UT WOS:000362381300007 ER PT J AU Williams, PT Thompson, PD AF Williams, Paul T. Thompson, Paul D. TI Effects of Statin Therapy on Exercise Levels in Participants in the National Runners' and Walkers' Health Study SO MAYO CLINIC PROCEEDINGS LA English DT Article ID SKELETAL-MUSCLE FUNCTION; MITOCHONDRIAL DYSFUNCTION; ATORVASTATIN TREATMENT; TRAINING ADAPTATIONS; VIGOROUS EXERCISE; OXIDATIVE STRESS; CLINICAL-TRIALS; MYOPATHY; REHABILITATION; HYPERTENSION AB Objectives: To determine whether decreases in exercise 1) were greater in individuals who were diagnosed as having hypercholesterolemia than in those without the diagnosis during follow-up and 2) were greater in incident hypercholesterolemic participants starting statins than in those not treated with cholesterol-lowering medications. Participants and Methods: Regression analyses of changes since baseline (Delta) in exercise vs diagnosis of hypercholesterolemia and its treatment in 66,377 runners and 12,031 walkers not using cholesterol medications at baseline who were resurveyed during the National Runners' and Walkers' Health Study follow-up (January 1, 1991, through December 31, 2006). Results: A total of 3510 runners began statin treatment, 1779 began other or unspecified cholesterol-lowering drug treatment, and 2583 had untreated hypercholesterolemia; 58,505 runners remained nonhypercholesterolemic controls during the mean 7.2-year follow-up. Usual distance run decreased significantly more in hypercholesterolemic runners who began taking statins (mean +/- SE: -0.47 +/- 0.06 km/d) than in runners who remained nonhypercholesterolemic during follow-up (-0.08 +/- 0.02 km/d) (P<.001). However, running distance also decreased significantly more in hypercholesterolemic runners who began unspecified/other (-0.52 +/- 0.08 km/d) or no (-0.47 +/- 0.07 km/d) cholesterol drugs than in nonhypercholesterolemic runners during follow-up. Moreover, Delta running distance did not differ significantly between hypercholesterolemic runners who were statin treated vs those treated with other/unspecified (P=.64) or no (P=.94) cholesterol drugs. Initiating statin therapy was not associated with Delta running pace in hypercholesterolemic runners or Delta walking distances in hypercholesterolemic walkers. Conclusion: These results are consistent with the premise that a decrease in running distance is associated with hypercholesterolemia and do not suggest that statins reduce exercise level or intensity. (C) 2015 Mayo Foundation for Medical Education and Research C1 [Williams, Paul T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Thompson, Paul D.] Hartford Hosp, Dept Cardiol, Hartford, CT 06115 USA. RP Williams, PT (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Donner 464,1 Cycloton Rd, Berkeley, CA 94720 USA. EM ptwilliams@lbl.gov FU Genomas; Sanolfi; Regeneron; Esperion; Amarin; Pfizer FX Dr Thompson has received research support from Genomas, Sanolfi, Regeneron, Esperion, Amarin, and Pfizer; has served as a consultant for Amgen, Regeneron, Merck, and Sanolfi; has received speaker honoraria from Merck and AstraZeneca; owns stock in Abbvie, Abbott Labs, General Electric, Johnson & Johnson, and JA Willey; and has provided expert legal testimony on exercise-related cardiac events and statin myopathy. NR 43 TC 5 Z9 5 U1 0 U2 6 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0025-6196 EI 1942-5546 J9 MAYO CLIN PROC JI Mayo Clin. Proc. PD OCT PY 2015 VL 90 IS 10 BP 1338 EP 1347 DI 10.1016/j.mayocp.2015.06.019 PG 10 WC Medicine, General & Internal SC General & Internal Medicine GA CS9YN UT WOS:000362450100009 PM 26434961 ER PT J AU Gaub, BM Berry, MH Holt, AE Isacoff, EY Flannery, JG AF Gaub, Benjamin M. Berry, Michael H. Holt, Amy E. Isacoff, Ehud Y. Flannery, John G. TI Optogenetic Vision Restoration Using Rhodopsin for Enhanced Sensitivity SO MOLECULAR THERAPY LA English DT Article ID RETINAL GANGLION-CELLS; RESTORES VISUAL RESPONSES; ON-BIPOLAR CELLS; RETINITIS-PIGMENTOSA; BLIND MICE; PHOTORECEPTOR DEGENERATION; ECTOPIC EXPRESSION; GENE-THERAPY; LIGHT; TRANSDUCTION AB Retinal disease is one of the most active areas of gene therapy, with clinical trials ongoing in the United States for five diseases. There are currently no treatments for patients with late-stage disease in which photoreceptors have been lost. Optogenetic gene therapies are in development, but, to date, have suffered from the low light sensitivity of microbial opsins, such as channelrhodopsin and halorhodopsin, and azobenzene-based photoswitches. Several groups have shown that photoreceptive G-protein-coupled receptors (GPCRs) can be expressed heterologously, and photoactivate endogenous G(i/o) signaling. We hypothesized such a GPCR could increase sensitivity due to endogenous signal amplification. We targeted vertebrate rhodopsin to retinal-ON-bipolar cells of blind rd1 mice and observed restoration of: (i) light responses in retinal explants, (ii) visually-evoked potentials in visual cortex in vivo, and (iii) two forms of visually-guided behavior: innate light avoidance and discrimination of temporal light patterns in the context of fear conditioning. Importantly, both the light responses of the retinal explants and the visually-guided behavior occurred reliably at light levels that were two to three orders of magnitude dimmer than required for channelrhodopsin. Thus, gene therapy with native light-gated GPCRs presents a novel approach to impart light sensitivity for visual restoration in a useful range of illumination. C1 [Gaub, Benjamin M.; Isacoff, Ehud Y.; Flannery, John G.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Berry, Michael H.; Holt, Amy E.; Isacoff, Ehud Y.; Flannery, John G.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Isacoff, Ehud Y.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Flannery, John G.] Univ Calif Berkeley, Vis Sci, Berkeley, CA 94720 USA. RP Flannery, JG (reprint author), Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. EM ehud@berkeley.edu; flannery@berkeley.edu FU NEI NIH HHS [R01EY06855, P30EY-, PN2EY018241, PN2 EY018241, R01 EY024958, R01 EY022975]; NINDS NIH HHS [U01 NS090527] NR 43 TC 13 Z9 13 U1 4 U2 11 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1525-0016 EI 1525-0024 J9 MOL THER JI Mol. Ther. PD OCT PY 2015 VL 23 IS 10 BP 1562 EP 1571 DI 10.1038/mt.2015.121 PG 10 WC Biotechnology & Applied Microbiology; Genetics & Heredity; Medicine, Research & Experimental SC Biotechnology & Applied Microbiology; Genetics & Heredity; Research & Experimental Medicine GA CT0SX UT WOS:000362508100004 PM 26137852 ER PT J AU Holdaway, D Errico, R Gelaro, R Kim, JG Mahajan, R AF Holdaway, Daniel Errico, Ronald Gelaro, Ronald Kim, Jong G. Mahajan, Rahul TI A Linearized Prognostic Cloud Scheme in NASA's Goddard Earth Observing System Data Assimilation Tools SO MONTHLY WEATHER REVIEW LA English DT Article DE Filtering techniques; Singular vectors; Variational analysis; Cloud parameterizations; Convective parameterization; Data assimilation ID 4-DIMENSIONAL VARIATIONAL ASSIMILATION; RELAXED ARAKAWA-SCHUBERT; MOIST PHYSICS SCHEMES; CONVECTION SCHEME; MESOSCALE MODEL; INITIAL TESTS; IMPACT; SCALE; 4D-VAR AB A linearized prognostic cloud scheme has been developed to accompany the linearized convection scheme recently implemented in NASA's Goddard Earth Observing System data assimilation tools. The linearization, developed from the nonlinear cloud scheme, treats cloud variables prognostically so they are subject to linearized advection, diffusion, generation, and evaporation. Four linearized cloud variables are modeled, the ice and water phases of clouds generated by large-scale condensation and, separately, by detraining convection. For each species the scheme models their sources, sublimation, evaporation, and autoconversion. Large-scale, anvil and convective species of precipitation are modeled and evaporated. The cloud scheme exhibits linearity and realistic perturbation growth, except around the generation of clouds through large-scale condensation. Discontinuities and steep gradients are widely used here and severe problems occur in the calculation of cloud fraction. For data assimilation applications this poor behavior is controlled by replacing this part of the scheme with a perturbation model. For observation impacts, where efficiency is less of a concern, a filtering is developed that examines the Jacobian. The replacement scheme is only invoked if Jacobian elements or eigenvalues violate a series of tuned constants. The linearized prognostic cloud scheme is tested by comparing the linear and nonlinear perturbation trajectories for 6-, 12-, and 24-h forecast times. The tangent linear model performs well and perturbations of clouds are well captured for the lead times of interest. C1 [Holdaway, Daniel; Errico, Ronald; Gelaro, Ronald; Kim, Jong G.; Mahajan, Rahul] NASA, Goddard Space Flight Ctr, Global Modeling & Assimilat Off, Greenbelt, MD 20771 USA. [Holdaway, Daniel] Univ Space Res Assoc, Goddard Earth Sci Technol & Res, Columbia, MD USA. [Errico, Ronald] Morgan State Univ, Goddard Earth Sci Technol & Res, Baltimore, MD 21239 USA. [Kim, Jong G.] Sci Syst & Applicat Inc, Lanham, MD USA. [Mahajan, Rahul] Oak Ridge Associated Univ, NASA Postdoctoral Program, Oak Ridge, TN USA. RP Holdaway, D (reprint author), NASA, Goddard Space Flight Ctr, Global Modeling & Assimilat Off, Code 610-1, Greenbelt, MD 20771 USA. EM dan.holdaway@nasa.gov RI Holdaway, Daniel/Q-5198-2016 OI Holdaway, Daniel/0000-0002-3672-2588 FU NASA-USRA GESTAR FX This work is funded under the NASA-USRA GESTAR cooperative agreement. Thanks to Andrea Molod of GMAO for assistance in deciphering the cloud model code. NR 36 TC 0 Z9 0 U1 1 U2 1 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0027-0644 EI 1520-0493 J9 MON WEATHER REV JI Mon. Weather Rev. PD OCT PY 2015 VL 143 IS 10 BP 4198 EP 4219 DI 10.1175/MWR-D-15-0037.1 PG 22 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CS6VK UT WOS:000362220800020 ER PT J AU Konik, RM Palmai, T Takacs, G Tsvelik, AM AF Konik, R. M. Palmai, T. Takacs, G. Tsvelik, A. M. TI Studying the perturbed Wess-Zumino-Novikov-Witten SU(2)(k) theory using the truncated conformal spectrum approach SO NUCLEAR PHYSICS B LA English DT Article ID QUANTUM-FIELD-THEORY; SINE-GORDON MODEL; MAGNETIC-FIELD; SIGMA-MODEL; HUBBARD-MODEL; 2 DIMENSIONS; ISING-MODEL; PERTURBATIONS; CHAINS AB We study the SU(2)(k) Wess-Zumino-Novikov-Witten (WZNW) theory perturbed by the trace of the primary field in the adjoint representation, a theory governing the low-energy behavior of a class of strongly correlated electronic systems. While the model is non-integrable, its dynamics can be investigated using the numerical technique of the truncated conformal spectrum approach combined with numerical and analytical renormalization groups (TCSA+RG). The numerical results so obtained provide support for a semiclassical analysis valid at k >> 1. Namely, we find that the low energy behavior is sensitive to the sign of the coupling constant, lambda. Moreover, for lambda > 0 this behavior depends on whether k is even or odd. With k even, we find definitive evidence that the model at low energies is equivalent to the massive O(3) sigma model. Fork odd, the numerical evidence is more equivocal, but we find indications that the low energy effective theory is critical. (C) 2015 Published by Elsevier B.V. C1 [Konik, R. M.; Tsvelik, A. M.] Brookhaven Natl Lab, Dept Condensed Matter Phys & Mat Sci, Upton, NY 11973 USA. [Palmai, T.; Takacs, G.] MTA BME Momentum Stat Field Theory Res Grp, H-1111 Budapest, Hungary. [Takacs, G.] Budapest Univ Technol & Econ, Inst Phys, Dept Theoret Phys, H-1111 Budapest, Hungary. RP Takacs, G (reprint author), MTA BME Momentum Stat Field Theory Res Grp, Budafoki Ut 8, H-1111 Budapest, Hungary. EM takacsg@eik.bme.hu RI Takacs, Gabor/A-5102-2010; Palmai, Tamas/A-9238-2012; Konik, Robert/L-8076-2016 OI Takacs, Gabor/0000-0002-7075-3580; Palmai, Tamas/0000-0001-8911-313X; Konik, Robert/0000-0003-1209-6890 FU US DOE [DE-AC02-98 CH 10886]; National Science Foundation [PHY 1208521]; Hungarian Academy of Sciences [LP2012-50/2013] FX R.M.K. and A.M.T. are supported by the US DOE under contract number DE-AC02-98 CH 10886. R.M.K. also received support from by the National Science Foundation under grant No. PHY 1208521. G.T. and T.P. are supported by Hungarian Academy of Sciences both by Momentum grant LP2012-50/2013 and a postdoctoral fellowship for T.P. NR 42 TC 8 Z9 8 U1 0 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0550-3213 EI 1873-1562 J9 NUCL PHYS B JI Nucl. Phys. B PD OCT PY 2015 VL 899 BP 547 EP 569 DI 10.1016/j.nuclphysb.2015.08.016 PG 23 WC Physics, Particles & Fields SC Physics GA CT2AJ UT WOS:000362604100028 ER PT J AU Sitaraman, S Ham, YS Gharibyan, N Peixoto, OJM Diaz, G AF Sitaraman, Shivakumar Ham, Young S. Gharibyan, Narek Peixoto, Orpet J. M. Diaz, Gustavo TI METHODOLOGY AND SOFTWARE FOR GROSS DEFECT DETECTION OF SPENT NUCLEAR FUEL AT THE ATUCHA-I REACTOR SO NUCLEAR TECHNOLOGY LA English DT Article DE spent nuclear fuel; gross defects; nuclear safeguards AB Fuel assemblies in the spent fuel pool are stored by suspending them in two vertically stacked layers at the Atucha Unit 1 nuclear power plant (Atucha-I). This introduces the unique problem of verifying the presence of fuel in either layer without physically moving the fuel assemblies. Given that the facility uses both natural uranium and slightly enriched uranium at 0.85 wt% U-235 and has been in operation since 1974, a wide range of burnups and cooling times can exist in any given pool. A gross defect detection tool, the spent fuel neutron counter (SFNC), has been used at the site to verify the presence of fuel up to burnups of 8000 MWd/t. At higher discharge burnups, the existing signal processing software of the tool was found to fail due to nonlinearity of the source term with burnup. A new software package based on the LabVIEW platform was developed to predict expected neutron signals covering all ranges of burnups and cooling times. The algorithm employed in the software uses a set of transfer functions that are coupled with source terms based on various cooling times and burnups for each of the two enrichment levels. The software was benchmarked against an extensive set of measured data. Overall, out of 326 data points examined, the software data deviated from the measured data <10% in 87% of the cases. A further 10.5% matched the measurements between 10% and 20%. Thus, 97.5% of the predictions matched the measurements within the set 20% tolerance limit providing proof of the robustness of the software. This software package linked to SFNC will enhance the capability of gross defect verification at both levels in the spent fuel pool for the whole range of burnup, cooling time, and initial enrichments of the spent fuel being discharged into the various pools at the Atucha-I reactor site. C1 [Sitaraman, Shivakumar; Ham, Young S.; Gharibyan, Narek] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Peixoto, Orpet J. M.] Brazilian Argentine Agcy Accounting & Control Nuc, BR-20040005 Rio De Janeiro, Brazil. [Diaz, Gustavo] Natl Regulatory Author Argentina, RA-1429 Buenos Aires, DF, Argentina. RP Sitaraman, S (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM sitaraman1@llnl.gov FU U.S. Department of Energy (DOE) by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; DOE International Nuclear Safeguards and Engagement Program NA241 FX 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. The authors wish to thank DOE International Nuclear Safeguards and Engagement Program NA241 for its support for this work. The authors also wish to thank Nucleoelectrica Argentina S.A. for its valuable contribution to this project. NR 11 TC 0 Z9 0 U1 2 U2 4 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 OCT PY 2015 VL 192 IS 1 BP 74 EP 83 PG 10 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CT2FK UT WOS:000362617200007 ER PT J AU Burckel, DB Resnick, PJ Finnegan, PS Sinclair, MB Davids, PS AF Burckel, D. Bruce Resnick, Paul J. Finnegan, Patrick S. Sinclair, Michael B. Davids, Paul S. TI Micrometer-scale fabrication of complex three dimensional lattice plus basis structures in silicon SO OPTICAL MATERIALS EXPRESS LA English DT Article ID MEMBRANE PROJECTION LITHOGRAPHY; PHOTONIC METAMATERIALS; CRYSTALS; BANDGAP; INDEX AB A complementary metal oxide semiconductor (CMOS) compatible version of membrane projection lithography (MPL) for fabrication of micrometer-scale three-dimensional structures is presented. The approach uses all inorganic materials and standard CMOS processing equipment. In a single layer, MPL is capable of creating all 5 2D-Bravais lattices. Furthermore, standard semiconductor processing steps can be used in a layer-by-layer approach to create fully three dimensional structures with any of the 14 3D-Bravais lattices. The unit cell basis is determined by the projection of the membrane pattern, with many degrees of freedom for defining functional inclusions. Here we demonstrate several unique structural motifs, and characterize 2D arrays of unit cells with split ring resonators in a silicon matrix. The structures exhibit strong polarization dependent resonances and, for properly oriented split ring resonators (SRRs), coupling to the magnetic field of a normally incident transverse electromagnetic wave, a response unique to 3D inclusions. (C) 2015 Optical Society of America C1 [Burckel, D. Bruce; Resnick, Paul J.; Finnegan, Patrick S.; Sinclair, Michael B.; Davids, Paul S.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Burckel, DB (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM dbburck@sandia.gov FU Laboratory Directed Research and Development program at Sandia National Laboratories; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Supported by the Laboratory Directed Research and Development program at Sandia National Laboratories, 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 24 TC 5 Z9 5 U1 2 U2 7 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 2159-3930 J9 OPT MATER EXPRESS JI Opt. Mater. Express PD OCT 1 PY 2015 VL 5 IS 10 BP 2231 EP 2239 DI 10.1364/OME.5.002231 PG 9 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA CT0BX UT WOS:000362460000018 ER PT J AU Smalley, JST Vallini, F Shahin, S Kante, B Fainman, Y AF Smalley, Joseph S. T. Vallini, Felipe Shahin, Shiva Kante, Boubacar Fainman, Yeshaiahu TI Gain-enhanced high-k transmission through metal-semiconductor hyperbolic metamaterials SO OPTICAL MATERIALS EXPRESS LA English DT Article ID NEGATIVE-INDEX METAMATERIALS; SPONTANEOUS EMISSION; PLASMON POLARITONS; WAVE-GUIDES; DIFFRACTION LIMIT; MATRIX-METHOD; SURFACE; LASERS; PROPAGATION; SIMULATION AB We analyze the steady-state transmission of high-momentum (high-k) electromagnetic waves through metal-semiconductor multilayer systems with loss and gain in the near-infrared (NIR). Using a semiclassical optical gain model in conjunction with the scattering matrix method (SMM), we study indium gallium arsenide phosphide (InGaAsP) quantum wells as the active semiconductor, in combination with the metals, aluminum-doped zinc oxide (AZO) and silver (Ag). Under moderate external pumping levels, we find that NIR transmission through Ag/InGaAsP systems may be enhanced by several orders of magnitude relative to the unpumped case, over a large angular and frequency bandwidth. Conversely, transmission enhancement through AZO/InGaAsP systems is orders of magnitude smaller, and has a strong frequency dependence. We discuss the relative importance of Purcell enhancement on our results and validate analytical calculations based on the SMM with numerical finite-difference time domain simulations. (C) 2015 Optical Society of America C1 [Smalley, Joseph S. T.; Vallini, Felipe; Shahin, Shiva; Kante, Boubacar; Fainman, Yeshaiahu] Univ Calif San Diego, Dept Elect & Comp Engn, La Jolla, CA 92103 USA. [Smalley, Joseph S. T.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albequerque, NM 87185 USA. RP Smalley, JST (reprint author), Univ Calif San Diego, Dept Elect & Comp Engn, La Jolla, CA 92103 USA. EM jsmalley@ucsd.edu RI Vallini, Felipe/E-4206-2016 OI Vallini, Felipe/0000-0002-1746-5950 FU Office of Naval Research Multidisciplinary Research Initiative [N00014-13-1-0678]; National Science Foundation (NSF) [ECE3972, ECCS-1229677]; NSF Center for Integrated Access Networks [EEC-0812072, Sub 502629]; Defense Advanced Research Projects Agency [N66001-12-1-4205]; Cymer Corporation FX The authors wish to thank Prof. Antione Moreau for helpful discussions. This work was supported by the Office of Naval Research Multidisciplinary Research Initiative (N00014-13-1-0678), the National Science Foundation (NSF) (ECE3972 and ECCS-1229677), the NSF Center for Integrated Access Networks (EEC-0812072, Sub 502629), the Defense Advanced Research Projects Agency (N66001-12-1-4205), and the Cymer Corporation. NR 61 TC 5 Z9 5 U1 2 U2 27 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 2159-3930 J9 OPT MATER EXPRESS JI Opt. Mater. Express PD OCT 1 PY 2015 VL 5 IS 10 BP 2300 EP 2312 DI 10.1364/OME.5.002300 PG 13 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA CT0BX UT WOS:000362460000025 ER PT J AU Munoz-Amatriain, M Lonardi, S Luo, MC Madishetty, K Svensson, JT Moscou, MJ Wanamaker, S Jiang, T Kleinhofs, A Muehlbauer, GJ Wise, RP Stein, N Ma, YQ Rodriguez, E Kudrna, D Bhat, PR Chao, SM Condamine, P Heinen, S Resnik, J Wing, R Witt, HN Alpert, M Beccuti, M Bozdag, S Cordero, F Mirebrahim, H Ounit, R Wu, YH You, F Zheng, J Simkova, H Dolezel, J Grimwood, J Schmutz, J Duma, D Altschmied, L Blake, T Bregitzer, P Cooper, L Dilbirligi, M Falk, A Feiz, L Graner, A Gustafson, P Hayes, PM Lemaux, P Mammadov, J Close, TJ AF Munoz-Amatriain, Maria Lonardi, Stefano Luo, MingCheng Madishetty, Kavitha Svensson, Jan T. Moscou, Matthew J. Wanamaker, Steve Jiang, Tao Kleinhofs, Andris Muehlbauer, Gary J. Wise, Roger P. Stein, Nils Ma, Yaqin Rodriguez, Edmundo Kudrna, Dave Bhat, Prasanna R. Chao, Shiaoman Condamine, Pascal Heinen, Shane Resnik, Josh Wing, Rod Witt, Heather N. Alpert, Matthew Beccuti, Marco Bozdag, Serdar Cordero, Francesca Mirebrahim, Hamid Ounit, Rachid Wu, Yonghui You, Frank Zheng, Jie Simkova, Hana Dolezel, Jaroslav Grimwood, Jane Schmutz, Jeremy Duma, Denisa Altschmied, Lothar Blake, Tom Bregitzer, Phil Cooper, Laurel Dilbirligi, Muharrem Falk, Anders Feiz, Leila Graner, Andreas Gustafson, Perry Hayes, Patrick M. Lemaux, Peggy Mammadov, Jafar Close, Timothy J. TI Sequencing of 15622 gene-bearing BACs clarifies the gene-dense regions of the barley genome SO PLANT JOURNAL LA English DT Article DE Barley; Hordeum vulgare L; BAC sequencing; gene distribution; recombination frequency; synteny; centromere BACs; HarvEST:Barley; Aegilops tauschii ID BACTERIAL ARTIFICIAL CHROMOSOMES; FLOW-SORTED CHROMOSOMES; DE-NOVO ASSEMBLER; PHYSICAL MAP; GRASS GENOMES; SINGLE-CELL; EVOLUTION; WHEAT; RICE; ORGANIZATION AB Barley (Hordeum vulgare L.) possesses a large and highly repetitive genome of 5.1Gb that has hindered the development of a complete sequence. In 2012, the International Barley Sequencing Consortium released a resource integrating whole-genome shotgun sequences with a physical and genetic framework. However, because only 6278 bacterial artificial chromosome (BACs) in the physical map were sequenced, fine structure was limited. To gain access to the gene-containing portion of the barley genome at high resolution, we identified and sequenced 15622 BACs representing the minimal tiling path of 72052 physical-mapped gene-bearing BACs. This generated 1.7Gb of genomic sequence containing an estimated 2/3 of all Morex barley genes. Exploration of these sequenced BACs revealed that although distal ends of chromosomes contain most of the gene-enriched BACs and are characterized by high recombination rates, there are also gene-dense regions with suppressed recombination. We made use of published map-anchored sequence data from Aegilops tauschii to develop a synteny viewer between barley and the ancestor of the wheat D-genome. Except for some notable inversions, there is a high level of collinearity between the two species. The software HarvEST:Barley provides facile access to BAC sequences and their annotations, along with the barley-Ae.tauschii synteny viewer. These BAC sequences constitute a resource to improve the efficiency of marker development, map-based cloning, and comparative genomics in barley and related crops. Additional knowledge about regions of the barley genome that are gene-dense but low recombination is particularly relevant. C1 [Munoz-Amatriain, Maria; Madishetty, Kavitha; Svensson, Jan T.; Moscou, Matthew J.; Wanamaker, Steve; Ma, Yaqin; Rodriguez, Edmundo; Bhat, Prasanna R.; Condamine, Pascal; Resnik, Josh; Close, Timothy J.] Univ Calif Riverside, Dept Bot & Plant Sci, Riverside, CA 92521 USA. [Lonardi, Stefano; Jiang, Tao; Alpert, Matthew; Beccuti, Marco; Bozdag, Serdar; Cordero, Francesca; Mirebrahim, Hamid; Ounit, Rachid; Wu, Yonghui; Zheng, Jie; Duma, Denisa] Univ Calif Riverside, Dept Comp Sci, Riverside, CA 92521 USA. [Luo, MingCheng; Ma, Yaqin; Witt, Heather N.] Univ Calif Davis, Dept Plant Sci, Davis, CA 95616 USA. [Svensson, Jan T.] Nord Genet Resource Ctr, SE-23053 Alnarp, Sweden. [Moscou, Matthew J.] Sainsbury Lab, Norwich NR4 7UH, Norfolk, England. [Kleinhofs, Andris; Dilbirligi, Muharrem] Washington State Univ, Dept Crop & Soil Sci, Pullman, WA 99164 USA. [Muehlbauer, Gary J.; Heinen, Shane] Univ Minnesota, Dept Plant Biol, Dept Agron & Plant Genet, St Paul, MN 55108 USA. [Wise, Roger P.] Iowa State Univ, USDA ARS, Corn Insects & Crop Genet Res, Ames, IA 50011 USA. [Wise, Roger P.] Iowa State Univ, USDA ARS, Dept Plant Pathol & Microbiol, Ames, IA 50011 USA. [Stein, Nils; Altschmied, Lothar; Graner, Andreas] Leibniz Inst Plant Genet & Crop Plant Res IPK, D-06466 Gatersleben, Germany. [Ma, Yaqin] Molefarming Lab USA, Davis, CA 95616 USA. [Rodriguez, Edmundo] Univ Autonoma Agr Antonio Narro, Dept Ciencias Basicas, Saltillo 25315, Coahuila, Mexico. [Kudrna, Dave; Wing, Rod] Univ Arizona, Arizona Genom Inst, Tucson, AZ 85721 USA. [Bhat, Prasanna R.] Monsanto Res Ctr, Bangalore 560092, Karnataka, India. [Chao, Shiaoman] USDA ARS, Biosci Res Lab, Fargo, ND 58105 USA. [Resnik, Josh] Ronald Reagan UCLA Med Ctr, Los Angeles, CA 90095 USA. [Witt, Heather N.] Univ So Calif, Keck Sch Med, Los Angeles, CA 90033 USA. [Alpert, Matthew] Turtle Rock Studios, Lake Forest, CA 92630 USA. [Beccuti, Marco; Cordero, Francesca] Univ Turin, Dept Comp Sci, I-10149 Turin, Italy. [Bozdag, Serdar] Marquette Univ, Dept Math Stat & Comp Sci, Milwaukee, WI 53233 USA. [Wu, Yonghui] Google Inc, Mountain View, CA 94043 USA. [You, Frank] USDA ARS, Albany, CA 94710 USA. [You, Frank] Agr & Agri Food Canada, Morden, MB R6M 1Y5, Canada. [Zheng, Jie] Nanyang Technol Univ, Sch Comp Engn, Singapore 639798, Singapore. [Simkova, Hana; Dolezel, Jaroslav] Ctr Reg Hana Biotechnol & Agr Res, Inst Expt Bot, CZ-77200 Olomouc, Czech Republic. [Grimwood, Jane; Schmutz, Jeremy] Hudson Alpha Genome Sequencing Ctr, DOE Joint Genome Inst, Huntsville, AL 35806 USA. [Grimwood, Jane; Schmutz, Jeremy] US DOE, Joint Genome Inst, Walnut Creek, CA 94598 USA. [Duma, Denisa] Baylor Coll Med, Jan & Dan Duncan Neurol Res Inst, Houston, TX 77030 USA. [Blake, Tom; Feiz, Leila] Montana State Univ, Dept Plant Sci & Plant Pathol, Bozeman, MT 59717 USA. [Bregitzer, Phil] USDA ARS, Aberdeen, ID 83210 USA. [Cooper, Laurel; Hayes, Patrick M.] Oregon State Univ, Dept Crop & Soil Sci, Corvallis, OR 97331 USA. [Cooper, Laurel] Oregon State Univ, Dept Bot & Plant Pathol, Corvallis, OR 97331 USA. [Dilbirligi, Muharrem] Sci & Technol Res Council Turkey, Int Cooperat Dept, TR-06100 Ankara, Turkey. [Falk, Anders] Swedish Univ Agr Sci, SE-75007 Uppsala, Sweden. [Feiz, Leila] Cornell Univ, Boyce Thompson Inst Plant Res, Ithaca, NY 14853 USA. [Gustafson, Perry] Univ Missouri, USDA, Columbia, MO 65211 USA. [Lemaux, Peggy] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Mammadov, Jafar] Virginia Tech, Dept Crop & Soil Environm Sci, Blacksburg, VA 24061 USA. [Mammadov, Jafar] Dow AgroSci LLC, Indianapolis, IN 46268 USA. RP Close, TJ (reprint author), Univ Calif Riverside, Dept Bot & Plant Sci, Riverside, CA 92521 USA. EM timothy.close@ucr.edu RI Zheng, Jie/C-1356-2011; Moscou, Matthew/D-5266-2011; Schmutz, Jeremy/N-3173-2013; OI Wing, Rod/0000-0001-6633-6226; Altschmied, Lothar/0000-0002-7692-2971; Zheng, Jie/0000-0001-6774-9786; Moscou, Matthew/0000-0003-2098-6818; Schmutz, Jeremy/0000-0001-8062-9172; Cordero, Francesca/0000-0002-3143-3330; Ounit, Rachid/0000-0003-1803-261X FU USDA Initiative for Future Agriculture and Food Systems [01-52100-11346]; North American Barley Genome Project [USDA-CSREES 2001-34213-10511]; USDA-CSREES National Research Initiative (NRI) [2002-35300-12548]; NSF Plant Genome Research Program [DBI-0321756]; BarleyCAP [USDA-CSREES-NRI 2006-55606-16722, USDA-AFRI-NIFA 2009-85606-05701]; USDA-AFRI-NIFA [2009-65300-05645]; TriticeaeCAP [USDA-NIFA 2010-15718-10]; NSF-ABI [DBI-1062301]; UC Riverside Agricultural Experiment Station Hatch Project [CA-R-BPS-5306-H]; Office of Science of the US Department of Energy [DE-AC02-05CH11231]; National Program of Sustainability I [LO1204] FX This work was supported by the USDA Initiative for Future Agriculture and Food Systems 01-52100-11346, North American Barley Genome Project (USDA-CSREES 2001-34213-10511), USDA-CSREES National Research Initiative (NRI) 2002-35300-12548, NSF Plant Genome Research Program DBI-0321756, BarleyCAP (USDA-CSREES-NRI 2006-55606-16722 and USDA-AFRI-NIFA 2009-85606-05701), USDA-AFRI-NIFA 2009-65300-05645, TriticeaeCAP (USDA-NIFA 2010-15718-10), NSF-ABI DBI-1062301, and UC Riverside Agricultural Experiment Station Hatch Project CA-R-BPS-5306-H. The work conducted by the US Department of Energy Joint Genome Institute was supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. H.S and J.D. have been supported by grant award LO1204 from the National Program of Sustainability I. The authors also thank the following individuals: for communications regarding gene-bearing BAC IDs (Nick Collins, Jorge Dubcovsky, Katherine Feuillet, Kulvinder Gill, Yong Gu, David Laurie, Saghai Maroof, Tim Sutton, Pingsha Hu); for BAC-clone identification (Faith Lin, Ginger Mok, Hung Le); for provision of fee-for-service Morex barley research materials (Michael Atkins, Clemson University Genomics Institute), for provision of fee-for-service DNA sequencing (John Weger, UC Riverside Genomics Core Facility), and for other technical assistance (Gianfranco Ciardo, Raymond Fenton, Hung Le, Harkamal Walia). NR 60 TC 8 Z9 8 U1 5 U2 20 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 OCT PY 2015 VL 84 IS 1 BP 216 EP 227 DI 10.1111/tpj.12959 PG 12 WC Plant Sciences SC Plant Sciences GA CT1LS UT WOS:000362560400016 PM 26252423 ER PT J AU Dutta, S Cruz, JA Jiao, Y Chen, J Kramer, DM Osteryoung, KW AF Dutta, Siddhartha Cruz, Jeffrey A. Jiao, Yuhua Chen, Jin Kramer, David M. Osteryoung, Katherine W. TI Non-invasive, whole-plant imaging of chloroplast movement and chlorophyll fluorescence reveals photosynthetic phenotypes independent of chloroplast photorelocation defects in chloroplast division mutants SO PLANT JOURNAL LA English DT Article DE Arabidopsis thaliana; chloroplast movement; chloroplast division mutants; phenomics; non-photochemical quenching; photosynthesis; light stress; technical advance ID BLUE-LIGHT; ARABIDOPSIS-THALIANA; AVOIDANCE-RESPONSE; MECHANICAL STIMULATION; MICROBEAM IRRADIATION; PHOTOSYSTEM-II; LEAVES; CELLS; PROTEIN; STRESS AB Leaf chloroplast movement is thought to optimize light capture and to minimize photodamage. To better understand the impact of chloroplast movement on photosynthesis, we developed a technique based on the imaging of reflectance from leaf surfaces that enables continuous, high-sensitivity, non-invasive measurements of chloroplast movement in multiple intact plants under white actinic light. We validated the method by measuring photorelocation responses in Arabidopsis chloroplast division mutants with drastically enlarged chloroplasts, and in phototropin mutants with impaired photorelocation but normal chloroplast morphology, under different light regimes. Additionally, we expanded our platform to permit simultaneous image-based measurements of chlorophyll fluorescence and chloroplast movement. We show that chloroplast division mutants with enlarged, less-mobile chloroplasts exhibit greater photosystemII photodamage than is observed in the wild type, particularly under fluctuating high levels of light. Comparison between division mutants and the severe photorelocation mutant phot1-5phot2-1 showed that these effects are not entirely attributable to diminished photorelocation responses, as previously hypothesized, implying that altered chloroplast morphology affects other photosynthetic processes. Our dual-imaging platform also allowed us to develop a straightforward approach to correct non-photochemical quenching (NPQ) calculations for interference from chloroplast movement. This correction method should be generally useful when fluorescence and reflectance are measured in the same experiments. The corrected data indicate that the energy-dependent (qE) and photoinhibitory (qI) components of NPQ contribute differentially to the NPQ phenotypes of the chloroplast division and photorelocation mutants. This imaging technology thus provides a platform for analyzing the contributions of chloroplast movement, chloroplast morphology and other phenotypic attributes to the overall photosynthetic performance of higher plants. Significance Statement Here we demonstrate a dual-imaging platform for continuous, high-sensitivity, and non-invasive measurements of chloroplast movement and chlorophyll fluorescence in whole plants. We further introduce an approach to correct calculations of non-photochemical quenching for interference from chloroplast movement. We use this platform and Arabidopsis mutants with drastically enlarged chloroplasts to show that their photosynthetic phenotypes, induced by high-light stress, are due predominantly to altered chloroplast size and shape rather than to reduced chloroplast movement. C1 [Dutta, Siddhartha; Osteryoung, Katherine W.] Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA. [Cruz, Jeffrey A.; Jiao, Yuhua; Chen, Jin; Kramer, David M.] Michigan State Univ, MSU DOE Plant Res Lab, E Lansing, MI 48824 USA. [Cruz, Jeffrey A.; Kramer, David M.] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. [Chen, Jin] Michigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA. RP Kramer, DM (reprint author), Michigan State Univ, MSU DOE Plant Res Lab, E Lansing, MI 48824 USA. EM osteryou@msu.edu; kramerd8@msu.edu FU US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) [DE-FG02-06ER15808, DE-FG02-04ER15559, DE-FG02-91ER20021] FX Work by Siddhartha Dutta, Jeffrey Cruz and Yuhua Jiao was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences (BES) under award numbers DE-FG02-06ER15808, DE-FG02-04ER15559 and DE-FG02-91ER20021, respectively. Development of the plant imaging system was supported by the Michigan State University Center for Advanced Algal and Plant Phenotyping. We thank Dr. Stefanie Tietz for NPQ data on phot2-1, Linda Savage for technical help, and Prof. Masamitsu Wada for providing gl1, phot1-5, phot2-1 and phot1-5 phot2-1 seeds. NR 97 TC 4 Z9 4 U1 5 U2 38 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 OCT PY 2015 VL 84 IS 2 BP 428 EP 442 DI 10.1111/tpj.13009 PG 15 WC Plant Sciences SC Plant Sciences GA CT3FG UT WOS:000362692000015 PM 26332826 ER PT J AU Bacik, JP Yeager, CM Twary, SN Marti-Arbona, R AF Bacik, John-Paul Yeager, Chris M. Twary, Scott N. Marti-Arbona, Ricardo TI Modulation of FadR Binding Capacity for Acyl-CoA Fatty Acids Through Structure-Guided Mutagenesis SO PROTEIN JOURNAL LA English DT Article DE FadR; Acyl-CoA; Transcription factor; Fatty acid metabolism; Lipid production ID TRANSCRIPTION FACTOR FADR; ESCHERICHIA-COLI; METABOLISM; EXPRESSION; REGULATOR; COENZYME; DNA; REPRESSOR; YERSINIAE; BACTERIA AB FadR is a versatile global regulator in Escherichia coli that controls fatty acid metabolism and thereby modulates the ability of this bacterium to grow using fatty acids or acetate as the sole carbon source. FadR regulates fatty acid metabolism in response to intra-cellular concentrations of acyl-CoA lipids. The ability of FadR to bind acyl-CoA fatty acids is thus of significant interest for the engineering of biosynthetic pathways for the production of lipid-based biofuels and commodity chemicals. Based on the available crystal structure of E. coli bound to myristoyl-CoA, we predicted amino acid positions within the effector binding pocket that would alter the ability of FadR to bind acyl-CoA fatty acids without affecting DNA binding. We utilized fluorescence polarization to characterize the in vitro binding properties of wild type and mutant FadR. We found that a Leu102Ala mutant enhanced binding of the effector, likely by increasing the size of the binding pocket for the acyl moiety of the molecule. Conversely, the elimination of the guanidine side chain (Arg213Ala and Arg213Met mutants) of the CoA moiety binding site severely diminished the ability of FadR to bind the acyl-CoA effector. These results demonstrate the ability to fine tune FadR binding capacity. The validation of an efficient method to fully characterize all the binding events involved in the specific activity (effector and DNA operator binding) of FadR has allowed us to increase our understanding of the role of specific amino acids in the binding and recognition of acyl-CoA fatty acids and will greatly facilitate efforts aimed at engineering tunable FadR regulators for synthetic biology. C1 [Bacik, John-Paul; Yeager, Chris M.; Twary, Scott N.; Marti-Arbona, Ricardo] Los Alamos Natl Lab, Biosci Div, Bioenergy & Biome Sci Grp, Los Alamos, NM 87544 USA. [Marti-Arbona, Ricardo] Los Alamos Natl Lab, Biosci Div, Grp B11, Los Alamos, NM 87544 USA. Los Alamos Natl Lab, Biosci Div, Bioenergy & Biome Sci Grp, Los Alamos, NM 87544 USA. RP Marti-Arbona, R (reprint author), Los Alamos Natl Lab, Biosci Div, Bioenergy & Biome Sci Grp, POB 1663, Los Alamos, NM 87544 USA. EM rm-a@lanl.gov OI Twary, Scott/0000-0002-5074-6658 NR 28 TC 0 Z9 0 U1 1 U2 6 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1572-3887 EI 1573-4943 J9 PROTEIN J JI Protein J. PD OCT PY 2015 VL 34 IS 5 BP 359 EP 366 DI 10.1007/s10930-015-9630-1 PG 8 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA CT1SM UT WOS:000362581200005 PM 26385696 ER PT J AU Rana, R Gibbs, PJ De Moor, E Speer, JG Matlock, DK AF Rana, Radhakanta Gibbs, Paul J. De Moor, Emmanuel Speer, John G. Matlock, David K. TI A Composite Modeling Analysis of the Deformation Behavior of Medium Manganese Steels SO STEEL RESEARCH INTERNATIONAL LA English DT Article; Proceedings Paper CT 2nd International Conference on High Manganese Steels (HMnS) CY 2014 CL Aachen, GERMANY DE austenite amount; austenite stability; composite model; medium Mn TRIP steels ID TRANSFORMATION-INDUCED PLASTICITY; MECHANICAL-PROPERTIES; MARTENSITIC TRANSFORMATIONS; STAINLESS-STEEL; SHEET STEELS; STRAIN-RATE; TRIP STEEL; AUSTENITE; STRENGTH; TEMPERATURE AB A composite model with different assumed flow behaviors for the individual microstructural constituents and stability parameters for the metastable austenite transformation is presented and shown to provide design insight into the development of third-generation advanced high strength steels with a wide spectrum of tensile properties. The deformation behavior of a Fe-7.09 Mn-0.099 C-0.13 Si (wt%) steel is evaluated with uniaxial tensile testing and the results are correlated with predictions of the composite model. It is shown that the present simple composite model can predict tensile strength and uniform elongation with good accuracy over a range of austenite volume fractions in the steel. The analysis is based on Mn enrichment into austenite during intercritical annealing of the steel resulting in microstructures with significant variations in the amount and stability of austenite. Strategies for controlling the stability and amount of austenite in medium Mn steels are also presented in low carbon, nominally 5-10 wt% Mn-containing steels with/without Al as an alloying addition. C1 [Rana, Radhakanta; De Moor, Emmanuel; Speer, John G.; Matlock, David K.] Colorado Sch Mines, Adv Steel Proc & Prod Res Ctr, Golden, CO 80401 USA. [Gibbs, Paul J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Matlock, DK (reprint author), Colorado Sch Mines, Adv Steel Proc & Prod Res Ctr, Golden, CO 80401 USA. EM dmatlock@mines.edu RI de moor, emmanuel/E-9373-2012 OI de moor, emmanuel/0000-0001-6538-1121 FU Department of Energy National Energy Technology Laboratory [DE-EE0005976]; agency of United States Government; Advanced Steel Processing & Products Research Center FX This material was based upon work supported by the Department of Energy National Energy Technology Laboratory under Award Number(s) DE-EE0005976.; 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.; Further, authors gratefully acknowledge the support provided by the sponsors of Advanced Steel Processing & Products Research Center for conducting part of this work, and also would like to thank Los Alamos National Laboratory for neutron diffraction measurements. NR 40 TC 5 Z9 5 U1 0 U2 12 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1611-3683 EI 1869-344X J9 STEEL RES INT JI Steel Res. Int. PD OCT PY 2015 VL 86 IS 10 BP 1139 EP 1150 DI 10.1002/srin.201400577 PG 12 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA CT1ML UT WOS:000362562400003 ER PT J AU Knoshaug, EP Vidgren, V Magalhaes, F Jarvis, EE Franden, MA Zhang, M Singh, A AF Knoshaug, Eric P. Vidgren, Virve Magalhaes, Frederico Jarvis, Eric E. Franden, Mary Ann Zhang, Min Singh, Arjun TI Novel transporters from Kluyveromyces marxianus and Pichia guilliermondii expressed in Saccharomyces cerevisiae enable growth on l-arabinose and d-xylose SO YEAST LA English DT Article DE arabinose; xylose; transport; yeast; GAL2 ID YEAST HEXOSE TRANSPORTERS; FUNCTIONAL EXPRESSION; GALACTOSE TRANSPORT; MALTOSE TRANSPORTER; PENTOSE UTILIZATION; CANDIDA-INTERMEDIA; SUGAR TRANSPORTERS; GLUCOSE-TRANSPORT; FERMENTATION; ETHANOL AB Genes encoding l-arabinose transporters in Kluyveromyces marxianus and Pichia guilliermondii were identified by functional complementation of Saccharomyces cerevisiae whose growth on l-arabinose was dependent on a functioning l-arabinose transporter, or by screening a differential display library, respectively. These transporters also transport d-xylose and were designated KmAXT1 (arabinose-xylose transporter) and PgAXT1, respectively. Transport assays using l-arabinose showed that KmAxt1p has K-m 263mm and V-max 57nm/mg/min, and PgAxt1p has K-m 0.13mm and V-max 18nm/mg/min. Glucose, galactose and xylose significantly inhibit l-arabinose transport by both transporters. Transport assays using d-xylose showed that KmAxt1p has K-m 27mm and V-max 3.8nm/mg/min, and PgAxt1p has K-m 65mm and V-max 8.7nm/mg/min. Neither transporter is capable of recovering growth on glucose or galactose in a S. cerevisiae strain deleted for hexose and galactose transporters. Transport kinetics of S. cerevisiae Gal2p showed K-m 371mm and V-max 341nm/mg/min for l-arabinose, and K-m 25mm and V-max 76nm/mg/min for galactose. Due to the ability of Gal2p and these two newly characterized transporters to transport both l-arabinose and d-xylose, one scenario for the complete usage of biomass-derived pentose sugars would require only the low-affinity, high-throughput transporter Gal2p and one additional high-affinity general pentose transporter, rather than dedicated d-xylose or l-arabinose transporters. Additionally, alignment of these transporters with other characterized pentose transporters provides potential targets for substrate recognition engineering. Accession Nos: KmAXT1: GZ791039; PgAXT1: GZ791040 Copyright (c) 2015 John Wiley & Sons, Ltd. C1 [Knoshaug, Eric P.; Jarvis, Eric E.; Franden, Mary Ann; Zhang, Min; Singh, Arjun] Natl Bioenergy Ctr, Natl Renewable Energy Lab, Golden, CO 80401 USA. [Vidgren, Virve; Magalhaes, Frederico] VTT Tech Res Ctr Finland, Espoo 02044, Finland. RP Knoshaug, EP (reprint author), Natl Bioenergy Ctr, Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM eric.knoshaug@nrel.gov OI Magalhaes, Frederico/0000-0002-7939-9186 NR 64 TC 1 Z9 1 U1 3 U2 24 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0749-503X EI 1097-0061 J9 YEAST JI Yeast PD OCT PY 2015 VL 32 IS 10 BP 615 EP 628 DI 10.1002/yea.3084 PG 14 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Microbiology; Mycology SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Microbiology; Mycology GA CT1RJ UT WOS:000362578000001 PM 26129747 ER PT J AU Johnson, GR Werner, S Bell, AT AF Johnson, Gregory R. Werner, Sebastian Bell, Alexis T. TI An Investigation into the Effects of Mn Promotion on the Activity and Selectivity of Co/SiO2 for Fischer-Tropsch Synthesis: Evidence for Enhanced CO Adsorption and Dissociation SO ACS CATALYSIS LA English DT Article DE Fischer-Tropsch synthesis; heterogeneous catalysis; cobalt; manganese; promotion ID SUPPORTED COBALT CATALYSTS; CARBON-MONOXIDE HYDROGENATION; RAY-ABSORPTION-SPECTROSCOPY; MANGANESE OXIDE CATALYSTS; STEM-EELS; METALS; SILICA; EXAFS; XPS; H-2 AB Mn is an effective promoter for improving the activity and selectivity of Co-based Fischer-Tropsch synthesis (FTS) catalysts, but the mechanism by which this promoter functions is poorly understood. The work reported here was aimed at defining the manner in which Mn interacts with Co and determining how these interactions affect the activity and selectivity of Co. Detailed measurements are reported for the kinetics of FTS as a function of Mn/Co ratio, temperature, and reactant partial pressure. These data are described by a single, two-parameter rate expression. Mn promotion was found to increase both the apparent rate constant for CO consumption and the CO adsorption constant. Further evidence for enhanced CO adsorption and dissociation was obtained from measurements of temperature-programmed desorption of CO and CO disproportionation rates, respectively. Quantitative analysis of elemental maps obtained by STEM-EDS revealed that the promoter accumulates preferentially on the surface of Co nanoparticles at low Mn loadings, resulting in a rapid onset of improvements in the product selectivity as the Mn loading increases. For catalysts prepared with loadings higher than Mn/Co = 0.1, the additional Mn accumulates in the form of nanometer-scale particles of MnO on the support. In situ IR spectra of adsorbed CO show that Mn promotion increases the abundance of adsorbed CO with weakened C-O bonds. It is proposed that the cleavage of the C-O bond is promoted through Lewis acid base interactions between the Mn2+ cations located at the edges of MnO islands covering the Co nanoparticles and the 0 atom of CO adsorbates adjacent to the MnO islands. The observed decrease in selectivity to CH4 and the increased selectivity to C5+ with increasing Mn/Co ratio are attributed to a decrease in the ratio of adsorbed H to CO on the surface of the supported Co nanoparticles. C1 [Johnson, Gregory R.; Werner, Sebastian; Bell, Alexis T.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Bell, Alexis T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Bell, AT (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. EM bell@cchem.berkeley.edu RI Foundry, Molecular/G-9968-2014; BM, MRCAT/G-7576-2011 FU BP XC2 program; Office of Science, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC02-05CH11231]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX The work was funded by the BP XC2 program. Work at the Molecular Foundry was supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. 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 are grateful for discussions and TEM instrument training provided by Dr. Karen C. Bustillo. We acknowledge assistance with the XAS experiments from Dr. John Katsoudas, Dr. Joshua Wright, Dr. Andrew "Bean" Getsoian, Dr. Konstantinos Goulas, John Howell, Christopher Ho, and Alice Yeh. Furthermore, we acknowledge Dr. Konstantinos Goulas for collecting the CO TPD data presented in this work. NR 68 TC 12 Z9 12 U1 18 U2 102 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD OCT PY 2015 VL 5 IS 10 BP 5888 EP 5903 DI 10.1021/acscatal.5b01578 PG 16 WC Chemistry, Physical SC Chemistry GA CS9EI UT WOS:000362391500024 ER PT J AU Bailey, DH Borwein, JM AF Bailey, D. H. Borwein, J. M. TI Crandall's computation of the incomplete Gamma function and the Hurwitz zeta function, with applications to Dirichlet L-series SO APPLIED MATHEMATICS AND COMPUTATION LA English DT Article DE Incomplete gamma function; Lerch transcendent function; Hurwitz zeta function; Dirichlet L-series; Poly logarithms; Character polylogarithms AB This paper extends tools developed by Crandall (2012) [16] to provide robust, high-precision methods for computation of the incomplete Gamma function and the Lerch transcendent. We then apply these to the corresponding computation of the Hurwitz zeta function and so of Dirichlet L-series and character polylogarithms. (C) 2015 Elsevier Inc. All rights reserved. C1 [Bailey, D. H.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Bailey, D. H.] Univ Calif Davis, Davis, CA 95616 USA. [Borwein, J. M.] Univ Newcastle, CARMA, Callaghan, NSW 2303, Australia. EM david@davidbailey.com; jon.borwein@gmail.com FU Australian Research Council [DP140101417] FX Research supported in part by Australian Research Council grant DP140101417. Thanks are due to Andrew Mattingly (especially for Figs. 1 and 2), Victor Moll, and to Armin Straub for useful discussions. We also wish to acknowledge computer equipment provided for our use by Apple Computers, under a Cooperative Research Agreement, and by Lawrence Berkeley National Laboratory. NR 27 TC 1 Z9 1 U1 1 U2 5 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0096-3003 EI 1873-5649 J9 APPL MATH COMPUT JI Appl. Math. Comput. PD OCT 1 PY 2015 VL 268 BP 462 EP 477 DI 10.1016/j.amc.2015.06.048 PG 16 WC Mathematics, Applied SC Mathematics GA CS0RD UT WOS:000361769000039 ER PT J AU Feigenbaum, E Nielsen, N Matthews, MJ AF Feigenbaum, Eyal Nielsen, Norman Matthews, Manyalibo J. TI Measurement of optical scattered power from laser-induced shallow pits on silica SO APPLIED OPTICS LA English DT Article ID INDUCED DAMAGE SITES; COMPONENTS; SURFACES AB A model describing far-field scattered power and irradiance by a silica glass slab with a shallow-pitted exit surface is experimentally validated. The comparison to the model is performed using a precisely micromachined ensemble of similar to 11 mu m wide laser ablated shallow pits producing 1% of the incident beam scatter in a 10 mrad angle. A series of samples with damage initiations and laser-induced shallow pits resulting from 351 nm, 5 ns pulsed laser cleaning of metal microparticles at different fluences between 2 J/cm(2) and 11 J/cm(2) are characterized as well and found in good agreement with model predictions. (C) 2015 Optical Society of America C1 [Feigenbaum, Eyal] Lawrence Livermore Natl Lab, Natl Ignit Facil, Livermore, CA 94550 USA. Lawrence Livermore Natl Lab, Photon Sci, Livermore, CA 94550 USA. RP Feigenbaum, E (reprint author), Lawrence Livermore Natl Lab, Natl Ignit Facil, 7000 East Ave, Livermore, CA 94550 USA. EM eyal@llnl.gov FU Laboratory Directed Research and Development (LDRD) [14-ERD-098]; U.S. Department of Energy (DOE) [DE-AC52-07NA27344] FX Laboratory Directed Research and Development (LDRD) (14-ERD-098); U.S. Department of Energy (DOE) (DE-AC52-07NA27344). NR 14 TC 5 Z9 5 U1 0 U2 8 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 1559-128X EI 2155-3165 J9 APPL OPTICS JI Appl. Optics PD OCT 1 PY 2015 VL 54 IS 28 BP 8554 EP 8560 DI 10.1364/AO.54.008554 PG 7 WC Optics SC Optics GA CS7BA UT WOS:000362237300082 PM 26479634 ER PT J AU Qian, S Heller, WT AF Qian, Shuo Heller, William T. TI Melittin-induced cholesterol reorganization in lipid bilayer membranes SO BIOCHIMICA ET BIOPHYSICA ACTA-BIOMEMBRANES LA English DT Article DE Membrane active peptides; Lipid bilayers; Small-angle neutron scattering; Melittin; Cholesterol ID ANGLE NEUTRON-SCATTERING; ANTIMICROBIAL PEPTIDES; CIRCULAR-DICHROISM; DIMYRISTOYLPHOSPHATIDYLCHOLINE BILAYERS; PROTEIN COMPLEXES; X-RAY; ALAMETHICIN; DIFFRACTION; PHASE; REFINEMENT AB The peptide melittin, a 26 amino acid, cationic peptide from honey bee (Apis mellifera) venom, disrupts lipid bilayer membranes in a concentration-dependent manner. Rather than interacting with a specific receptor, the peptide interacts directly with the lipid matrix of the membrane in a manner dependent on the lipid composition. Here, a small-angle neutron scattering study of the interaction of melittin with lipid bilayers made of mixtures of dimyristoylphosphatidylcholine (DMPC) and cholesterol (Chol) is presented. Through the use of deuterium-labeled DMPC, changes in the distribution of the lipid and cholesterol in unilamellar vesicles were observed for peptide concentrations below those that cause pores to form. In addition to disrupting the in-plane organization of Chol, melittin produces vesides having inner and outer leaflet compositions that depend on the lipid-Chol molar ratio and on the peptide concentration. The changes seen at high cholesterol and low peptide concentration are similar to those produced by alamethicin (Qian, S. et al., J. Phys. Chem. B 2014, 118,11200-11208), which points to an underlying physical mechanism driving the redistribution of Chol, but melittin displays an additional effect not seen with alamethicin. A model for how the peptide drives the redistribution of Chol is proposed. The results suggest that redistribution of the lipids in a target cell membrane by membrane active peptides takes places as a prelude to the lysis of the cell. (C) 2015 Elsevier B.V. All rights reserved. C1 [Qian, Shuo; Heller, William T.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Qian, Shuo] Oak Ridge Natl Lab, Ctr Struct Mol Biol, Oak Ridge, TN 37831 USA. RP Heller, WT (reprint author), Oak Ridge Natl Lab, POB 2008,MS-6473, Oak Ridge, TN 37831 USA. EM hellerwt@ornl.gov OI Qian, Shuo/0000-0002-4842-828X FU Laboratory Directed Research and Development program of Oak Ridge National Laboratory; Office of Biological and Environmental Research of the US Department of Energy [FWP ERKP291]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX A portion of this work was supported by the Laboratory Directed Research and Development program of Oak Ridge National Laboratory. The Oak Ridge National Laboratory Center for Structural Molecular Biology (FWP ERKP291) is supported by the Office of Biological and Environmental Research of the US Department of Energy. Research at the High Flux Isotope Reactor and at the Spallation Neutron Source of Oak Ridge National Laboratory was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. NR 56 TC 6 Z9 6 U1 3 U2 31 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0005-2736 EI 0006-3002 J9 BBA-BIOMEMBRANES JI Biochim. Biophys. Acta-Biomembr. PD OCT PY 2015 VL 1848 IS 10 BP 2253 EP 2260 DI 10.1016/j.bbamem.2015.06.012 PN A PG 8 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA CS5YE UT WOS:000362153400034 PM 26074009 ER PT J AU Smith, M Ha, S Amonette, JE Dallmeyer, I Garcia-Perez, M AF Smith, Matthew Ha, Su Amonette, James E. Dallmeyer, Ian Garcia-Perez, Manuel TI Enhancing cation exchange capacity of chars through ozonation SO BIOMASS & BIOENERGY LA English DT Article DE Biochar; Pseudotsuga menziessii; Ozone; Surface acidity; Carboxylic groups; Lactonic groups ID ACTIVATED CARBONS; AQUEOUS-SOLUTIONS; AMORPHOUS-CARBON; OZONE OXIDATION; ADSORPTION; AMMONIA; OXIDES; PYROLYSIS; TITRATION; KINETICS AB The use of ozone to increase the cation exchange capacity (CEC) of two chars produced from pyrolysis of Douglas fir (Pseudotsuga menziessii) and a control bituminous coal activated carbon (AC) is reported. Chars were produced from the wood fraction of Douglas fir (DFWC) and the bark (DFBC) at 500 degrees C using an auger driven reactor with a nitrogen sweep gas under mild vacuum. Five ozone treatment times, ranging from 5 min to 60 min, were investigated. The initial properties of each char were found to differ significantly from the other samples in terms of surface area, proximate composition, and elemental composition. DFWC did not show significant mass loss or temperature variation during ozone treatment; however, after 1 h of oxidation both DFBC and AC samples resulted in 20% and 30% mass loss, respectively, and reactor temperatures in excess of 60 degrees C. Analysis of the pore size distribution of each treatment shows that ozone treatment did not significantly affect small micropores after 30 min of treatment for any material, but did reduce the apparent surface area of mesopores. Increases in carboxylic groups were identified with ozone treatment and found to correlate strongly with changes in measured CEC. The formation of lactone was found to correlate positively with reactor temperature during oxidation. These results indicate that the properties of chars, including surface area, pore structure, and chemical composition, as well as reactor conditions strongly affect the ozone oxidation of chars. (c) 2015 Elsevier Ltd. All rights reserved. C1 [Smith, Matthew; Garcia-Perez, Manuel] Washington State Univ, Dept Biol Syst Engn, Pullman, WA 99164 USA. [Ha, Su] Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA. [Amonette, James E.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. [Dallmeyer, Ian] Washington State Univ, Composite Mat & Engn Ctr, Pullman, WA 99164 USA. RP Garcia-Perez, M (reprint author), LJ Smith, Dept Biol Syst Engn, Room 205,POB 646120, Pullman, WA 99164 USA. EM mgarcia-perez@wsu.edu OI Garcia-Perez, Manuel/0000-0002-9386-2632 FU Washington State Department of Agriculture; Washington State University Agricultural Research Centre [0701] FX This project was financially supported by Washington State Department of Agriculture through the Appendix A program. Funding was also provided by the Washington State University Agricultural Research Centre through Hatch Project 0701. NR 42 TC 3 Z9 3 U1 3 U2 16 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0961-9534 EI 1873-2909 J9 BIOMASS BIOENERG JI Biomass Bioenerg. PD OCT PY 2015 VL 81 BP 304 EP 314 DI 10.1016/j.biombioe.2015.07.012 PG 11 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA CS5QZ UT WOS:000362134400039 ER PT J AU del Rio, JC Lino, AG Colodette, JL Lima, CF Gutierrez, A Martinez, AT Lu, FC Ralph, J Rencoret, J AF del Rio, Jose C. Lino, Alessandro G. Colodette, Jorge L. Lima, Claudio F. Gutierrez, Ana Martinez, Angel T. Lu, Fachuang Ralph, John Rencoret, Jorge TI Differences in the chemical structure of the lignins from sugarcane bagasse and straw SO BIOMASS & BIOENERGY LA English DT Article DE Saccharum spp.; NMR; DFRC; Tricin Lignin acylation; p-Coumarates ID THERMALLY ASSISTED HYDROLYSIS; STEAM EXPLOSION PRETREATMENT; DFRC METHOD; BIOETHANOL PRODUCTION; ENZYMATIC-HYDROLYSIS; SINAPYL ACETATE; ETHER CLEAVAGE; MAIZE LIGNIN; CANE BAGASSE; LIGNIFICATION AB Two major residues are produced by the sugarcane industry, the fibrous fraction following juice extraction (bagasse), and the harvest residue (straw). The structures of the lignins from these residues were studied by pyrolysis coupled to gas chromatography-mass spectrometry (Py-GC/MS), nuclear magnetic resonante (NMR), and derivatization followed by reductive cleavage (DFRC). Whereas the lignin from bagasse has a syringyl-rich p-hydroxyphenyl:guaiacyl:syringyl (H:G:S) molar composition of 2:38:60, the lignin from straw is guaiacyl-rich (H:G:S of 4:68:28). The compositional differences were also reflected in the relative abundances of the different interunit linkages. Bagasse lignin was primarily 0 -O-4' alkyl-aryl ether substructures (representing 83% of NMR-measurable linkages), followed by minor amounts of 3-5' (phenylcoumarans, 6%) and other condensed substructures. The lignin from straw has lower levels of beta-ethers (75%) but higher relative levels of phenylcoumarans (0-5', 15%) and dibenzodioxocins (5-5/4-O-beta, 3%), consistent with a lignin enriched in G-units. Both lignins are extensively acylated at the gamma-hydroxyl of the lignin side-chain (42% and 36% acylation in bagasse and straw), predominantly with p-coumarates (preferentially on S-units) but also with acetates (preferentially on Gunits) to a minor extent. Tetrahydrofuran structures diagnostically arising from beta-beta-coupling (dehydrodimerization) of sinapyl p-coumarate or its cross-coupling with sinapyl alcohol were found in both lignins, indicating that sinapyl p-coumarate acts as a monomer participating in lignification. The flavone tricin was also found in the lignins from sugarcane, as also occurs in other grasses. (C) 2015 Elsevier Ltd. All rights reserved. C1 [del Rio, Jose C.; Lino, Alessandro G.; Gutierrez, Ana; Rencoret, Jorge] CSIC, IRNAS, E-41080 Seville, Spain. [Lino, Alessandro G.; Lima, Claudio F.] Univ Fed Vicosa, Dept Chem, BR-36570000 Vicosa, MG, Brazil. [Colodette, Jorge L.] Univ Fed Vicosa, Dept Forestry Engn, BR-36570000 Vicosa, MG, Brazil. [Martinez, Angel T.] CSIC, CIB, E-28040 Madrid, Spain. [Lu, Fachuang; Ralph, John] Univ Wisconsin, Dept Biochem, Wisconsin Bioenergy Inst, Madison, WI 53726 USA. [Lu, Fachuang; Ralph, John] Univ Wisconsin, Dept Biol Syst Engn, Wisconsin Bioenergy Inst, Madison, WI 53726 USA. [Lu, Fachuang; Ralph, John] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. RP del Rio, JC (reprint author), CSIC, IRNAS, POB 1052, E-41080 Seville, Spain. EM delrio@irnase.csic.es RI Lima, C/F-9897-2010; del Rio, Jose/I-8325-2012; RENCORET, JORGE/E-1747-2013; OI Lima, C/0000-0003-4591-6787; del Rio, Jose/0000-0002-3040-6787; RENCORET, JORGE/0000-0003-2728-7331; Guarino Lino, Alessandro/0000-0003-0281-289X; Gutierrez, Ana/0000-0002-8823-9029; Martinez, Angel T/0000-0002-1584-2863 FU FEDER funds; CSIC [2014-40E-097]; EU [KBBE-2009-3-244362, KBBE-2013-7-613549]; DOE Great Lakes Bioenergy Research Center (Department of Energy's Biological and Environmental Research Office of Science) [DE-FC02-07ER64494]; CSIC; Fondo Social Europeo (FSE); CAPES (Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior); National Council for Scientific and Technological Development (CNPq); [AGL2011-25379]; [AGL2014-53730-R]; [CTQ2014-60764-JIN] FX This study has been funded by the Spanish projects AGL2011-25379, AGL2014-53730-R and CTQ2014-60764-JIN (co-financed by FEDER funds), the CSIC project 2014-40E-097 and the EU-projects LIGNODECO (KBBE-2009-3-244362) and INDOX (KBBE-2013-7-613549). John Ralph was funded through the DOE Great Lakes Bioenergy Research Center (Department of Energy's Biological and Environmental Research Office of Science DE-FC02-07ER64494). Jorge Rencoret thanks the CSIC for a JAE-DOC contract of the program "Junta para la Ampliacion de Estudios" co-financed by Fondo Social Europeo (FSE). A.G. Lino thanks CAPES (Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior) for financial support. C.F. Lima and J.L. Colodette are grateful to National Council for Scientific and Technological Development (CNPq) for research fellowships. We also thank Dr. Manuel Angulo for performing the NMR analyses that were acquired on a Bruker Avance III 500 MHz instrument from the NMR facilities of the General Research Services of the University of Seville (SGI-CITIUS). NR 61 TC 17 Z9 17 U1 10 U2 73 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0961-9534 EI 1873-2909 J9 BIOMASS BIOENERG JI Biomass Bioenerg. PD OCT PY 2015 VL 81 BP 322 EP 338 DI 10.1016/j.biombioe.2015.07.006 PG 17 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA CS5QZ UT WOS:000362134400041 ER PT J AU Rowe, CA Patton, HJ AF Rowe, Charlotte A. Patton, Howard J. TI Investigation of Structural Heterogeneity at the SPE Site Using Combined P-Wave Travel Times and Rg Phase Velocities SO BULLETIN OF THE SEISMOLOGICAL SOCIETY OF AMERICA LA English DT Article ID SURFACE-WAVES; SPECTRAL-ANALYSIS; RECEIVER-FUNCTION; RAYLEIGH-WAVES; INVERSION; DISPERSION; INTERFACE AB We present analyses of the 2D seismic structure beneath Source Physics Experiments (SPE) geophone lines that extended radially at 100 m spacing from 100 to 2000 m from the source borehole. With seismic sources at only one end of the geophone lines, standard refraction profiling methods cannot resolve seismic velocity structures unambiguously. In previous work, we demonstrated overall agreement between body-wave refraction modeling and Rg dispersion curves for the least complex of the five lines. A more detailed inspection supports a 2D reinterpretation of the structure. We obtained Rg phase velocity measurements in both the time and frequency domains, then used iterative adjustment of the initial 1D body-wave model to predict Rg dispersion curves to fit the observed values. Our method applied to the most topographically severe of the geophone lines is supplemented with a 2D ray-tracing approach, whose application to P-wave arrivals supports the Rg analysis. In addition, midline sources will allow us to refine our characterization in future work. C1 [Rowe, Charlotte A.; Patton, Howard J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Rowe, CA (reprint author), Los Alamos Natl Lab, EES 17,MS F-665, Los Alamos, NM 87545 USA. EM char@lanl.gov OI Rowe, Charlotte/0000-0001-5803-0147 FU Los Alamos National Laboratory [DE-AC52-06NA25946] FX The Source Physics Experiments (SPE) would not have been possible without the support of many people from several organizations. We thank Jonathan MacCarthy for constructive review comments. The authors wish to express their gratitude to the National Nuclear Security Administration, Defense Nuclear Nonproliferation Research and Development (DNN R&D), and the SPE working group, a multi-institutional and interdisciplinary group of scientists and engineers. This work was performed at Los Alamos National Laboratory under Award Number DE-AC52-06NA25946. This is Los Alamos Unlimited Release Number LA-UR-14-28128. Some data analysis and display were performed using Seismic Analysis Code (SAC) (Goldstein et al., 2003) and MATLAB (see Data and Resources). NR 21 TC 2 Z9 2 U1 0 U2 4 PU SEISMOLOGICAL SOC AMER PI ALBANY PA 400 EVELYN AVE, SUITE 201, ALBANY, CA 94706-1375 USA SN 0037-1106 EI 1943-3573 J9 B SEISMOL SOC AM JI Bull. Seismol. Soc. Amer. PD OCT PY 2015 VL 105 IS 5 BP 2379 EP 2389 DI 10.1785/0120150022 PG 11 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA CS5MP UT WOS:000362122600005 ER PT J AU Pitarka, A Mellors, RJ Walter, WR Ezzedine, S Vorobiev, O Antoun, T Wagoner, JL Matzel, EM Ford, SR Rodgers, AJ Glenn, L Pasyanos, M AF Pitarka, Arben Mellors, Robert J. Walter, William R. Ezzedine, Souheil Vorobiev, Oleg Antoun, Tarabay Wagoner, Jeffery L. Matzel, Eric M. Ford, Sean R. Rodgers, Arthur J. Glenn, Lewis Pasyanos, Mike TI Analysis of Ground Motion from An Underground Chemical Explosion SO BULLETIN OF THE SEISMOLOGICAL SOCIETY OF AMERICA LA English DT Article ID 1997 KAZAKSTAN DEPTH; NEVADA TEST-SITE; S-WAVES; NUMERICAL SIMULATIONS; BURIAL EXPERIMENT; NUCLEAR; DISCRIMINATION; PROPAGATION; GENERATION; INSIGHTS AB We investigate the excitation and propagation of far-field seismic waves from the 905 kg trinitrotoluene equivalent underground chemical explosion SPE-3 recorded during the Source Physics Experiment (SPE) at the Nevada National Security Site. The recorded far-field ground motion at short and long distances is characterized by substantial shear-wave energy, and large azimuthal variations in P-and S-wave amplitudes. The shear waves observed on the transverse component of sensors at epicentral distances <50 m suggests they were generated at or very near the source. The relative amplitude of the shear waves grows as the waves propagate away from the source. We analyze and model the shear-wave excitation during the explosion in the 0.01-10 Hz frequency range, at epicentral distances of up to 1 km. We used two simulation techniques. One is based on the empirical isotropic Mueller-Murphy (MM) (Mueller and Murphy, 1971) nuclear explosion source model, and 3D anelastic wave propagation modeling. The second uses a physics-based approach that couples hydrodynamic modeling of the chemical explosion source with anelastic wave propagation modeling. Comparisons with recorded data show the MM source model overestimates the SPE-3 far-field ground motion by an average factor of 4. The observations show that shear waves with substantial high-frequency energy were generated at the source. However, to match the observations additional shear waves from scattering, including surface topography, and heterogeneous shallow structure contributed to the amplification of far-field shear motion. Comparisons between empirically based isotropic and physics-based anisotropic source models suggest that both wave-scattering effects and near-field nonlinear effects are needed to explain the amplitude and irregular radiation pattern of shear motion observed during the SPE-3 explosion. C1 [Pitarka, Arben; Mellors, Robert J.; Walter, William R.; Ezzedine, Souheil; Vorobiev, Oleg; Antoun, Tarabay; Wagoner, Jeffery L.; Matzel, Eric M.; Ford, Sean R.; Rodgers, Arthur J.; Glenn, Lewis; Pasyanos, Mike] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 95551 USA. RP Pitarka, A (reprint author), Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, 7000 East Ave,POB 808 L-046, Livermore, CA 95551 USA. EM pitarka1@llnl.gov RI Pasyanos, Michael/C-3125-2013; Mellors, Robert/K-7479-2014; Walter, William/C-2351-2013; Rodgers, Arthur/E-2443-2011; Ford, Sean/F-9191-2011; pitarka, arben/K-5491-2014 OI Mellors, Robert/0000-0002-2723-5163; Walter, William/0000-0002-0331-0616; Ford, Sean/0000-0002-0376-5792; FU U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344] FX We thank two anonymous reviewers for their helpful suggestions. The simulations were performed on the CAB Linux cluster computer operated by the Livermore Computing center. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory (LLNL) under Contract Number DE-AC52-07NA27344. This is LLNL Contribution Number LLNL-ABS-667962. NR 55 TC 2 Z9 2 U1 3 U2 7 PU SEISMOLOGICAL SOC AMER PI ALBANY PA 400 EVELYN AVE, SUITE 201, ALBANY, CA 94706-1375 USA SN 0037-1106 EI 1943-3573 J9 B SEISMOL SOC AM JI Bull. Seismol. Soc. Amer. PD OCT PY 2015 VL 105 IS 5 BP 2390 EP 2410 DI 10.1785/0120150066 PG 21 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA CS5MP UT WOS:000362122600006 ER PT J AU Draelos, TJ Ballard, S Young, CJ Brogan, R AF Draelos, Timothy J. Ballard, Sanford Young, Christopher J. Brogan, Ronald TI A New Method for Producing Automated Seismic Bulletins: Probabilistic Event Detection, Association, and Location SO BULLETIN OF THE SEISMOLOGICAL SOCIETY OF AMERICA LA English DT Article ID TRAVEL-TIME; PHASE; EARTH AB Given a set of observations within a specified time window, a fitness value is calculated at each grid node by summing station-specific conditional fitness values. Assuming each observation was generated by a refracted P wave, these values are proportional to the conditional probabilities that each observation was generated by a seismic event at the grid node. The node with highest fitness value is accepted as a hypothetical event location, subject to some minimal fitness value, and all arrivals within a longer time window consistent with that event are associated with it. During the association step, a variety of different phases are considered. Once associated with an event, an arrival is removed from further consideration. While unassociated arrivals remain, the search for other events is repeated until none are identified. Results are presented in comparison with analyst-reviewed bulletins for three datasets: a two-week ground-truth period, the Tohoku aftershock sequence, and the entire year of 2010. The probabilistic event detection, association, and location algorithm missed fewer events and generated fewer false events on all datasets compared to the associator used at the International Data Center (51% fewer missed and 52% fewer false events on the ground-truth dataset when using the same predictions). C1 [Draelos, Timothy J.; Ballard, Sanford; Young, Christopher J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Brogan, Ronald] ENSCO Inc, Falls Church, VA 22042 USA. RP Draelos, TJ (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] 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 Number DE-AC04-94AL85000. NR 15 TC 1 Z9 1 U1 2 U2 4 PU SEISMOLOGICAL SOC AMER PI ALBANY PA 400 EVELYN AVE, SUITE 201, ALBANY, CA 94706-1375 USA SN 0037-1106 EI 1943-3573 J9 B SEISMOL SOC AM JI Bull. Seismol. Soc. Amer. PD OCT PY 2015 VL 105 IS 5 BP 2453 EP 2467 DI 10.1785/0120150099 PG 15 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA CS5MP UT WOS:000362122600010 ER PT J AU Croshaw, DA Pechmann, JHK AF Croshaw, D. A. Pechmann, J. H. K. TI Size does not matter for male Marbled Salamanders (Ambystoma opacum) SO CANADIAN JOURNAL OF ZOOLOGY LA English DT Article DE sexual selection; opportunity for selection; large-male advantage; paternity; microsatellite; Marbled Salamander; Ambystoma opacum ID EASTERN TIGER SALAMANDERS; DEPENDENT MATE CHOICE; MALE COLLARED LIZARDS; MALE MATING SUCCESS; SEXUAL SELECTION; BODY-SIZE; REPRODUCTIVE SUCCESS; EXPERIMENTAL REMOVAL; BATEMANS PRINCIPLES; TRITURUS-ALPESTRIS AB Understanding the phenotypic attributes that contribute to variance in mating and reproductive success is crucial in the study of evolution by sexual selection. In many animals, body size is an important trait because larger individuals enjoy greater fitness due to the ability to secure more mates and produce more offspring. Among males, this outcome is largely mediated by greater success in competition with rival males and (or) advantages in attractiveness to females. Here we tested the hypothesis that large male Marbled Salamanders (Ambystoma opacum (Gravenhorst, 1807)) mate with more females and produce more offspring than small males. In experimental breeding groups, we included males chosen specifically to represent a range of sizes. After gravid females mated and nested freely, we collected egg clutches and genotyped all adults and samples of hatchlings with highly variable microsatellite markers to assign paternity. Size had little effect on male mating and reproductive success. Breeding males were not bigger than nonbreeding males, mates of polyandrous females were not smaller than those of monogamous females, and there was no evidence for positive assortative mating by size. Although body size did not matter for male Marbled Salamanders, we documented considerable fitness variation and discuss alternative traits that could be undergoing sexual selection. C1 [Croshaw, D. A.] Florida Gulf Coast Univ, Dept Biol Sci, Ft Myers, FL 33965 USA. [Croshaw, D. A.] Savannah River Ecol Lab, Aiken, SC 29802 USA. [Pechmann, J. H. K.] Western Carolina Univ, Dept Biol Sci, Cullowhee, NC 28723 USA. RP Croshaw, DA (reprint author), Florida Gulf Coast Univ, Dept Biol Sci, Ft Myers, FL 33965 USA. EM dcroshaw@fgcu.edu FU U.S. Department of Energy [DE-FC09-96SR18546]; Board of Regents Superior Graduate Fellowship from University of New Orleans; National Institutes of Health (NIH) [1K12 GM000708] FX The manuscript benefitted greatly from comments by two anonymous reviewers. We thank D. Scott for use of cattle tanks, drift fences, and salamanders. K. Komoroski allowed additional drift fence use. Thanks go to T. Glenn and the rest of the Savannah River Ecology Laboratory DNA lab for equipment, materials, support, and advice. Experimental procedures were approved by a permit from the Institutional Care and Use Committee of the University of Georgia (number A2003-10024-C2, "Reptile and amphibian research-general field studies"). D.A.C. was partially supported by a Board of Regents Superior Graduate Fellowship from the University of New Orleans and National Institutes of Health (NIH) Training Grant No. 1K12 GM000708 to the Center for Insect Science, University of Arizona. Funding was provided by award DE-FC09-96SR18546 from the U.S. Department of Energy to the University of Georgia Research Foundation. NR 70 TC 0 Z9 0 U1 6 U2 29 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 OCT PY 2015 VL 93 IS 10 BP 735 EP 740 DI 10.1139/cjz-2014-0229 PG 6 WC Zoology SC Zoology GA CS6HV UT WOS:000362180300002 ER PT J AU Bell, NS Dunphy, DR Lambert, TN Lu, P Boyle, TJ AF Bell, Nelson S. Dunphy, Darren R. Lambert, Timothy N. Lu, Ping Boyle, Timothy J. TI In situ characterization of silver nanoparticle synthesis in maltodextrin supramolecular structures SO COLLOIDS AND SURFACES B-BIOINTERFACES LA English DT Article DE Silver; Nanoparticles; Maltodextrin; Synthesis; In situ ID GREEN SYNTHESIS; MOLECULAR CHARACTERISTICS; HOMOGENEOUS SOLUTIONS; METAL NANOPARTICLES; SOLUBLE STARCH; EQUAL CIRCLES; PARTICLES; MECHANISMS; GROWTH; SIZE AB The use of maltodextrin supramolecular structures (MD SMS) as a reducing agent and colloidal stabilizing agent for the synthesis of Ag nanoparticles (Ag NPs) identified three key points. First, the maltodextrin (MD) solutions are effective in the formation of well-dispersed Ag NPs utilizing alkaline solution conditions, with the resulting AgNPs ranging in size from 5 to 50 nm diameter. Second, in situ characterization by Raman spectroscopy and small angle X-ray scattering (SAXS) are consistent with initial nucleation of Ag NPs within the MD SMS up to a critical size of ca. 1 nm, followed by a transition to more rapid growth by aggregation and fusion between MD SMS, similar to micelle aggregation reactions. Third, the stabilization of larger Ag NPs by adsorbed MD SMS is similar to hemi-micelle stabilization, and monomodal size distributions are proposed to relate to integer surface coverage of the Ag NPs. Conditions were identified for preparing Ag NPs with monomodal distributions centered at 30-35 nm Ag NPs. (C) 2015 Elsevier B.V. All rights reserved. C1 [Bell, Nelson S.; Lambert, Timothy N.; Lu, Ping; Boyle, Timothy J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Dunphy, Darren R.] Univ New Mexico, Ctr Microengineered Mat, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA. RP Bell, NS (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM nsbell@sandia.gov FU Sandia National Laboratories by the Readiness in Technical Base and Facilities (RTBF) program; Sandia National Laboratories by LDRD program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was funded by Sandia National Laboratories by the Readiness in Technical Base and Facilities (RTBF) and the LDRD programs. Sandia National Laboratories is a multi-program laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 53 TC 0 Z9 0 U1 4 U2 26 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-7765 EI 1873-4367 J9 COLLOID SURFACE B JI Colloid Surf. B-Biointerfaces PD OCT 1 PY 2015 VL 134 BP 98 EP 104 DI 10.1016/j.colsurfb.2015.06.030 PG 7 WC Biophysics; Chemistry, Physical; Materials Science, Biomaterials SC Biophysics; Chemistry; Materials Science GA CS5TU UT WOS:000362142000013 PM 26162978 ER PT J AU Barlow, RS Meares, S Magnotti, G Cutcher, H Masri, AR AF Barlow, R. S. Meares, S. Magnotti, G. Cutcher, H. Masri, A. R. TI Local extinction and near-field structure in piloted turbulent CH4/air jet flames with inhomogeneous inlets SO COMBUSTION AND FLAME LA English DT Article DE Turbulent flames; Multimode combustion; Partially-premixed flames; Local extinction ID SCALAR DISSIPATION RATES; PARTIALLY PREMIXED COMBUSTION; LARGE-EDDY SIMULATION; DILUTE-SPRAY FLAMES; METHANE/AIR FLAMES; NUMERICAL-ANALYSIS; DIFFUSION FLAMES; SWIRLING FLOWS; LENGTH SCALES; LIFTED FLAME AB Line-imaged measurements of temperature and major species, based on well-established Raman/Rayleigh/CO-LIF techniques, are used to better understand the scalar structure of piloted CH4/air jet flames with inhomogeneous inlets. Recent studies using a variant of the Sydney piloted burner have demonstrated that the blowoff velocity of a partially-premixed jet flame of CNG or CH4 and air can be increased significantly by tailoring the mixture fraction profile at the burner exit. This is done by adding a small, retractable central tube within the main tube of the burner and separately supplying fuel and air for partial premixing. Both tubes are located within the pilot annulus. When the central tube is retracted far upstream of the burner exit, the flame has the same stability as that of the original burner with homogeneous fuel-air composition at the jet exit. However, when the inner tube supplies fuel and is retracted an optimal distance (10-13 times the main tube diameter) the blowoff velocity is increased by nearly 40%. Previous results indicated that combustion very close to the burner exit occurs in a stratified-premixed mode, augmenting the stabilizing effect of the pilot. This is followed by transition to a diffusion-dominated mode of burning within the first ten main tube diameters. The present paper provides a detailed examination of a series of piloted CH4/air jet flames with different inlet conditions and with a pilot flame that matches the composition and adiabatic flame temperature of CH4/air. It addresses trends in local extinction as well as differences in near-field flame structure. The evolution in the local mode of combustion is traced using instantaneous line-imaged realizations where the change in mixture fraction across a 1000 K interval is used as a conditioning variable. Doubly conditioned means of selected species mass fractions confirm that the flames with inhomogeneous inlet profiles undergo transition from a stratified-premixed mode of combustion to a diffusion-dominated mode of combustion within the first ten jet diameters. Calculations of strained laminar partially-premixed flames are used to gain insight on the effects of strain rate and fuel-side equivalence ratio on flame structure and the rate of heat release. These turbulent jet flames may serve as interesting test cases for models aimed at predicting the performance of practical burners that operate with mixed combustion modes. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Barlow, R. S.; Magnotti, G.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. [Meares, S.; Cutcher, H.; Masri, A. R.] Univ Sydney, Sch Aerosp Mech & Mechatron Engn, Sydney, NSW 2006, Australia. RP Masri, AR (reprint author), Univ Sydney, Sch Aerosp Mech & Mechatron Engn, Sydney, NSW 2006, Australia. EM barlow@sandia.gov; assaad.masri@sydney.edu.au OI Barlow, Robert/0000-0003-1180-3952 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 56 TC 9 Z9 9 U1 2 U2 13 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD OCT PY 2015 VL 162 IS 10 BP 3516 EP 3540 DI 10.1016/j.combustflame.2015.06.009 PG 25 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CS2TT UT WOS:000361925600006 ER PT J AU Ji, WQ Zhang, P He, TJ Wang, Z Tao, L He, X Law, CK AF Ji, Weiqi Zhang, Peng He, Tanjin Wang, Zhi Tao, Ling He, Xin Law, Chung K. TI Intermediate species measurement during iso-butanol auto-ignition SO COMBUSTION AND FLAME LA English DT Article DE Iso-butanol; Rapid compression machine; Fast sampling; Ignition delay; Low temperature mechanism ID SHOCK-TUBE MEASUREMENTS; DELAY TIMES; COMBUSTION CHEMISTRY; FLAME PROPAGATION; N-BUTANOL; ISOMERS; ISOOCTANE; PYROLYSIS; OXIDATION; ISOBUTANOL AB This work presents the time histories of intermediate species during the auto-ignition of iso-butanol at high pressure and intermediate temperature conditions obtained using a rapid compression machine and recently developed fast sampling system. Iso-butanol ignition delays were acquired for iso-butanol/O-2 mixture with an inert/O-2 ratio of 7.26, equivalence ratio of 0.4, in the temperature range of 840-950 K and at pressure of 25 bar. Fast sampling and gas chromatography were used to acquire and quantify the intermediate species during the ignition delay of the same mixture at P = 25.3 bar and T = 905 K. The ignition delay times and quantitative measurements of the mole fraction time histories of methane, ethene, propene, iso-butene, isobutyraldehyde, iso-butanol, and carbon monoxide were compared with predictions from the detailed mechanisms developed by Sarathy et al., Merchant et al., and Cai et al. It is shown that while the Sarathy mechanism well predicts the overall ignition delay time, it overpredicts ethene by a factor of 6-10, underpredicts isobutene by a factor of 2, and overpredicts iso-butyraldehyde by a factor of 2. Reaction path and sensitivity analyses were carried out to identify the reactions responsible for the observed inadequacy. The rates of iso-butanol hydrogen atom abstraction by OH radical and the beta-scission reactions of hydroxybutyl radicals were updated based on recently published quantum calculation results. Significant improvements were achieved in predicting ignition delay at high pressures (25 and 30 bar) and the species concentrations of ethene and iso-butene. However, the updated mechanism still overpredicts iso-butyraldehyde concentrations. Also, the updated mechanism degrades the prediction in ignition delay at lower pressure (15 bar) compared to the original mechanism developed by Sarathy et al. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Ji, Weiqi; Zhang, Peng; He, Xin; Law, Chung K.] Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China. [He, Tanjin; Wang, Zhi; He, Xin] Tsinghua Univ, State Key Lab Automot Safety & Energy, Beijing 100084, Peoples R China. [Tao, Ling] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Law, Chung K.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. RP He, X (reprint author), Tsinghua Univ, Ctr Combust Energy, Room 112, Beijing 100084, Peoples R China. EM hexin1976@tsinghua.edu.cn FU National Natural Science Foundation of China [51476086]; State Key Laboratory of Automotive Safety and Energy FX The authors would like to acknowledge the valuable suggestions from Dr. S.M. Sarathy at KAUST in optimizing the mechanism. This work was supported by the National Natural Science Foundation of China (Grant no. 51476086) and the State Key Laboratory of Automotive Safety and Energy. NR 29 TC 1 Z9 1 U1 13 U2 31 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD OCT PY 2015 VL 162 IS 10 BP 3541 EP 3553 DI 10.1016/j.combustflame.2015.06.010 PG 13 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CS2TT UT WOS:000361925600007 ER PT J AU Minamoto, Y Kolla, H Grout, RW Gruber, A Chen, JH AF Minamoto, Yuki Kolla, Hemanth Grout, Ray W. Gruber, Andrea Chen, Jacqueline H. TI Effect of fuel composition and differential diffusion on flame stabilization in reacting syngas jets in turbulent cross-flow SO COMBUSTION AND FLAME LA English DT Article DE Flame stabilization; Transverse jet; Syngas combustion; Direct numerical simulation ID DIRECT NUMERICAL-SIMULATION; RAMAN-SCATTERING MEASUREMENTS; HYDROGEN JET; MOLECULAR-DIFFUSION; BOUNDARY-CONDITIONS; CHANNEL FLOW; FLASHBACK; AIR; MECHANISMS; SCALAR AB Three-dimensional direct numerical simulation results of a transverse syngas fuel jet in turbulent cross-flow of air are analyzed to study the influence of varying volume fractions of CO relative to H-2 in the fuel composition on the near field flame stabilization. The mean flame stabilizes at a similar location for CO-lean and CO-rich cases despite the trend suggested by their laminar flame speed, which is higher for the CO-lean condition. To identify local mixtures having favorable mixture conditions for flame stabilization, explosive zones are defined using a chemical explosive mode timescale. The explosive zones related to flame stabilization are located in relatively low velocity regions. The explosive zones are characterized by excess hydrogen transported solely by differential diffusion, in the absence of intense turbulent mixing or scalar dissipation rate. The conditional averages show that differential diffusion is negatively correlated with turbulent mixing. Moreover, the local turbulent Reynolds number is insufficient to estimate the magnitude of the differential diffusion effect. Alternatively, the Karlovitz number provides a better indicator of the importance of differential diffusion. A comparison of the variations of differential diffusion, turbulent mixing, heat release rate and probability of encountering explosive zones demonstrates that differential diffusion predominantly plays an important role for mixture preparation and initiation of chemical reactions, closely followed by intense chemical reactions sustained by sufficient downstream turbulent mixing. The mechanism by which differential diffusion contributes to mixture preparation is investigated using the Takeno Flame Index. The mean Flame Index, based on the combined fuel species, shows that the overall extent of premixing is not intense in the upstream regions. However, the Flame Index computed based on individual contribution of H-2 or CO species reveals that hydrogen contributes significantly to premixing, particularly in explosive zones in the upstream leeward region, i.e. at the preferred flame stabilization location. Therefore, a small amount of H-2 diffuses much faster than CO, creating relatively homogeneous mixture pockets depending on the competition with turbulent mixing. These pockets, together with high H-2 reactivity, contribute to stabilizing the flame at a consistent location regardless of the CO concentration in the fuel for the present range of DNS conditions. Published by Elsevier Inc. on behalf of The Combustion Institute. C1 [Minamoto, Yuki; Kolla, Hemanth; Chen, Jacqueline H.] Sandia Natl Labs, Livermore, CA 94550 USA. [Grout, Ray W.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Gruber, Andrea] SINTEF Energy Res, N-7465 Trondheim, Norway. RP Minamoto, Y (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. EM yminamot@gmail.com OI Minamoto, Yuki/0000-0002-6157-8370 FU office of Science of the US Department of Energy [DE-AC05-00OR22725]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; United States Department of Energy [DE-AC04-94AL85000]; Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences of the US Department of Energy; Research Council of Norway [215707]; BIGCCS Centre under the Norwegian research program Centres for Environment-friendly Energy Research (FME) FX This research used computational resources of the Oak Ridge Leadership Computing Facility (OLCF) at Oak Ridge National Laboratory, and National Energy Research Scientific Computing Center (NERSC). OLCF is supported by the office of Science of the US Department of Energy under contract DE-AC05-00OR22725. NERSC is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-05CH11231. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94AL85000. The work at Sandia National Laboratories was supported by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences of the US Department of Energy. The work at SINTEF has been produced with support by project 215707 (CAMPS) of the Research Council of Norway and by the BIGCCS Centre, performed under the Norwegian research program Centres for Environment-friendly Energy Research (FME). The authors acknowledge the following partners for their contributions: Gassco, Shell, Statoil, TOTAL, GDF SUEZ and the Research Council of Norway (193816/S60). NR 35 TC 2 Z9 2 U1 5 U2 17 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD OCT PY 2015 VL 162 IS 10 BP 3569 EP 3579 DI 10.1016/j.combustflame.2015.06.013 PG 11 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CS2TT UT WOS:000361925600010 ER PT J AU Dahms, RN Oefelein, JC AF Dahms, Rainer N. Oefelein, Joseph C. TI Liquid jet breakup regimes at supercritical pressures SO COMBUSTION AND FLAME LA English DT Article DE Supercritical; Multiphase; Liquid; Injection; Real-fluid; Breakup regimes ID LARGE-EDDY SIMULATION; UNDERSTANDING IGNITION PROCESSES; FLAME FRONT PROPAGATION; LINEAR GRADIENT THEORY; SURFACE-TENSION; BINARY-MIXTURES; INTERFACIAL PROPERTIES; CORRESPONDING STATES; FLUID INTERFACES; MIXING PROCESSES AB Previously, a theory has been presented that explains how discrete vapor-liquid interfaces become diminished at certain high-pressure conditions in a manner that leads to well known qualitative trends observed from imaging in a variety of experiments. Rather than surface tension forces, transport processes can dominate over relevant ranges of conditions. In this paper, this framework is now generalized to treat a wide range of fuel-oxidizer combinations in a manner consistent with theories of capillary flows and extended corresponding states theory. Different flow conditions and species-specific molecular properties are shown to produce distinct variations of interfacial structures and local free molecular paths. These variations are shown to occur over the operating ranges in a variety of propulsion and power systems. Despite these variations, the generalized analysis reveals that the envelope of flow conditions at which the transition from classical sprays to diffusion-dominated mixing occurs exhibits a characteristic shape for all liquid-gas combinations. For alkane-oxidizer mixtures, it explains that these conditions shift to higher pressure flow conditions with increasing carbon number and demonstrates that, instead of widely assumed classical spray atomization, diffusion-dominated mixing may occur under relevant high-pressure conditions in many modern devices. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Dahms, Rainer N.; Oefelein, Joseph C.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Dahms, RN (reprint author), Sandia Natl Labs, Combust Res Facil, POB 969,MS 9051, 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 [DE-AC04-94-AL85000] FX This research was funded by the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. 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. This research was performed at the Combustion Research Facility, Sandia National Laboratories, Livermore, California. NR 78 TC 3 Z9 3 U1 5 U2 24 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD OCT PY 2015 VL 162 IS 10 BP 3648 EP 3657 DI 10.1016/j.combustflame.2015.07.004 PG 10 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CS2TT UT WOS:000361925600017 ER PT J AU Merchant, SS Goldsmith, CF Vandeputte, AG Burke, MP Klippenstein, SJ Green, WH AF Merchant, Shamel S. Goldsmith, C. Franklin Vandeputte, Aaeron G. Burke, Michael P. Klippenstein, Stephen J. Green, William H. TI Understanding low-temperature first-stage ignition delay: Propane SO COMBUSTION AND FLAME LA English DT Article DE Propane; Low temperature combustion; Peroxy chemistry; First-stage ignition delay ID PHENOMENOLOGICAL RATE COEFFICIENTS; NORMAL-HEXADECANE AUTOXIDATION; PRACTICAL COMBUSTION SYSTEMS; COMPREHENSIVE KINETIC-MODEL; LIQUID-PHASE AUTOXIDATION; RAPID COMPRESSION MACHINE; PRESSURE RATE RULES; ELEVATED-TEMPERATURES; DIMETHYL ETHER; SHOCK-TUBE AB The low-temperature auto-ignition of fuels is a complex process, occurring in multiple stages with distinct chemical processes governing each stage. The conversion from alkyl radical to chain branching products, which occurs through successive O-2 additions followed by thermal decomposition of the products, is at the core of the auto-ignition process. Our detailed understanding of this central process continues to evolve, with recent theoretical kinetics studies providing a particularly comprehensive description of the radical oxidation process for propane. In this study, we employ this improved description in a detailed numerical and analytical exploration of the first-stage ignition delay for low-temperature auto-ignition of propane, which may be considered as a prototype for larger alkane fuels. The traditional first-stage of ignition can be divided into two stages (stage-1A and stage-1B). During stage-1A, the concentration of radicals grows exponentially, and both OH and HO2 are important in the consumption of the fuel and generation of alkyl radicals. Stage-1A ends when the concentration of HO2 is sufficiently high that the chain-terminating bimolecular reaction HO2 + HO2 becomes competitive with other HO2 reactions including HO2 + fuel, thus slowing the HO2 concentration rise such that it is no longer a key contributor to fuel consumption. During stage-1B, increasing temperature and growing side reactions with secondary chemistry reduce the positive feedback and the concentrations of ketohydroperoxide species stop growing exponentially. The end of this stage is associated with the maximum in ketohydroperoxide, after which it is depleted. We present simple analytical approximations for the time it takes to complete these two sub-stages. These expressions clarify which rate constants control first-stage ignition, and they quantify how the ignition is influenced by mixture composition, temperature and pressure. The analysis is also extended to longer alkane fuels and is shown to provide fairly reliable predictions of the first-stage ignition delay. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Merchant, Shamel S.; Vandeputte, Aaeron G.; Green, William H.] MIT, Dept Chem Engn, Cambridge, MA 02139 USA. [Goldsmith, C. Franklin; Burke, Michael P.; Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Goldsmith, C. Franklin] Brown Univ, Sch Engn, Providence, RI 02912 USA. [Burke, Michael P.] Columbia Univ, Dept Chem Engn, Dept Mech Engn, New York, NY 10027 USA. [Burke, Michael P.] Columbia Univ, Data Sci Inst, New York, NY 10027 USA. RP Green, WH (reprint author), MIT, Dept Chem Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM whgreen@mit.edu OI Klippenstein, Stephen/0000-0001-6297-9187; Green, William/0000-0003-2603-9694 FU Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Science (BES) of the U.S. Department of Energy; Energy Frontier Research Center for Combustion Science [DE-SC0001198, DEAC02-06CH11357]; Argonne-Sandia Consortium on High-Pressure Combustion Chemistry [DEAC02-06CH11357]; Argonne Director's Fellowship; FWP [59044] FX This work is supported by the Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Science (BES) of the U.S. Department of Energy. The portion at MIT was supported through the Energy Frontier Research Center for Combustion Science through Grant DE-SC0001198, while the portion at ANL was supported under contract DEAC02-06CH11357 through both the Energy Frontier Research Center for Combustion Science (SJK) and through the Argonne-Sandia Consortium on High-Pressure Combustion Chemistry; FWP# 59044 (CFG and MPB). CFG and MPB also gratefully acknowledge support from the Argonne Director's Fellowship. NR 74 TC 21 Z9 21 U1 11 U2 47 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD OCT PY 2015 VL 162 IS 10 BP 3658 EP 3673 DI 10.1016/j.combustflame.2015.07.005 PG 16 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CS2TT UT WOS:000361925600018 ER PT J AU Kamal, MM Barlow, RS Hochgreb, S AF Kamal, M. Mustafa Barlow, Robert S. Hochgreb, Simone TI Conditional analysis of turbulent premixed and stratified flames on local equivalence ratio and progress of reaction SO COMBUSTION AND FLAME LA English DT Article DE Turbulent combustion; Lean stratified combustion; Laser diagnostics; Bluff-body stabilized flame; Surface density function; Scalar dissipation rate ID BLUFF-BODY BURNER; METHANE/AIR FLAMES; NUMERICAL-ANALYSIS; PREFERENTIAL TRANSPORT; DIFFERENTIAL DIFFUSION; NONPREMIXED FLAMES; MOMENT CLOSURE; AIR COMBUSTION; SWIRLING FLOWS; SCALE CLOSURE AB Previous studies on the Cambridge/Sandia stratified burner have produced a comprehensive database of line Rayleigh/Raman/CO LIF measurements of scalars, as well as LDA and PIV measurements of velocity, for flames under non-uniform mixture fraction, under moderate turbulent conditions where the ratio of the turbulent velocity fluctuations to the laminar flame speed is of order 10. In prior work, we applied multiple conditioning methods to demonstrate how local stratification increases the levels of CO and H-2, relative to the corresponding turbulent premixed flame, and enhances surface density function (SDF) and scalar dissipation rate of progress of reaction (SDR), based on extent of temperature rise, at a particular location in the flame where the mixing layer and flame brush cross. In the present study, we examine the global features of selected flames at all locations, by obtaining probability density functions (PDFs) for species concentrations, SDRs, and SDFs, conditioned on local equivalence ratio and location in the flame brush throughout the domain. We find that for most cases, species profiles as a function of temperature are well represented by laminar flame relationships at the local equivalence ratio, with some deviations attributable to either differential diffusion near the flame base and local stratification effects further downstream where the flame brush crosses the mixing layer. In particular, CO2 is significantly affected by differential diffusion, and CO and H2 by stratification. However, the stratification effects on the species are relatively minor when conditioned on local equivalence ratio, a simplifying result in the context of modeling. Measurements of the gradient of progress of reaction and scalar dissipation rates, conditioned on local equivalence ratio, show that the thermal zone of the flame is thickened by turbulence: the mean SDF and SDR values are in general lower than those of unstrained laminar flames. The effect is greater under rich conditions, with conditional mean SDR decreasing to less than half of the corresponding laminar value. The extent of flame thickening is the same in the premixed as the stratified case, once the stratified measurements are conditioned on the same equivalence ratio. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Kamal, M. Mustafa; Hochgreb, Simone] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England. [Barlow, Robert S.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Kamal, MM (reprint author), Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England. EM mmk44@cam.ac.uk OI Kamal, M. Mustafa/0000-0002-4423-6790 FU University of Engineering and Technology Peshawar (Pakistan); United States Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences; United States Department of Energy [DE-AC04-94-AL85000] FX M. Mustafa Kamal acknowledges funding from University of Engineering and Technology Peshawar (Pakistan). The measurements at Sandia National Labs were sponsored by the United States 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 United States Department of Energy under contract DE-AC04-94-AL85000. The authors also thank Dr. Akihiro Hayakawa for his contributions to the laminar flame calculations and Dr. Saravanan Balusamy for his valuable suggestions regarding data processing. NR 61 TC 2 Z9 2 U1 3 U2 12 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD OCT PY 2015 VL 162 IS 10 BP 3896 EP 3913 DI 10.1016/j.combustflame.2015.07.026 PG 18 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CS2TT UT WOS:000361925600037 ER PT J AU Yang, Y Dec, JE Sjoberg, M Ji, CS AF Yang, Yi Dec, John E. Sjoeberg, Magnus Ji, Chunsheng TI Understanding fuel anti-knock performances in modern SI engines using fundamental HCCI experiments SO COMBUSTION AND FLAME LA English DT Article DE Knock propensity; HCCI; Turbocharging; DISI; Ethanol ID OXIDATION AB Modern spark-ignition (SI) engine technologies have considerably changed in-cylinder conditions under which fuel autoignition and engine knock take place. In this paper, fundamental HCCI engine experiments are proposed as a means for characterizing the impact of these technologies on the knock propensity of different fuels. In particular, the impacts of turbocharging, direct injection (DI), and downspeeding on operation with ethanol and gasoline are investigated to demonstrate this approach. Results reported earlier for ethanol and gasoline on HCCI combustion are revisited with the new perspective of how their autoignition characteristics fit into the anti-knock requirement in modern SI engines. For example, the weak sensitivity to pressure boost demonstrated by ethanol in HCCI autoignition can be used to explain the strong knock resistance of ethanol fuels for turbocharged SI engines. Further, ethanol's high sensitivity to charge temperature makes charge cooling, which can be produced by fuel vaporization via direct injection or by piston expansion via spark-timing retard, very effective for inhibiting knock. On the other hand, gasoline autoignition shows a higher sensitivity to pressure, so only very low pressure boost can be applied before knock occurs. Gasoline also demonstrates low temperature sensitivity, so it is unable to make as effective use of the charge cooling produced by fuel vaporization or spark retard. These arguments comprehensively explain literature results on ethanol's substantially better anti-knock performance over gasoline in modern turbocharged DISI engines. Fundamental HCCI experiments such as these can thus be used as a diagnostic and predictive tool for knocklimited SI engine performance for various fuels. Examples are presented where HCCI experiments are used to identify biofuel compounds with good potential for modern SI-engine applications. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Yang, Yi] Univ Melbourne, Dept Mech Engn, Parkville, Vic 3010, Australia. [Yang, Yi; Dec, John E.; Sjoeberg, Magnus; Ji, Chunsheng] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Yang, Y (reprint author), Univ Melbourne, Dept Mech Engn, Parkville, Vic 3010, Australia. EM yi.yang@unimelb.edu.au FU U.S. Department of Energy, Office of Vehicle Technologies; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; University of Melbourne FX This work was performed at the Combustion Research Facility, Sandia National Laboratories, Livermore, CA. Support was provided by the U.S. Department of Energy, Office of Vehicle Technologies. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. Yi Yang also thanks the Early Career Research Grant from the University of Melbourne for supporting the writing of this paper. NR 25 TC 4 Z9 4 U1 3 U2 19 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD OCT PY 2015 VL 162 IS 10 BP 4008 EP 4015 DI 10.1016/j.combustflame.2015.07.040 PG 8 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CS2TT UT WOS:000361925600046 ER PT J AU Bornstein, M Carter, M Gavin, L Moskosky, S AF Bornstein, M. Carter, M. Gavin, L. Moskosky, S. TI Implementation of new clinical guidelines on quality family planning services: baseline data from publicly funded clinics SO CONTRACEPTION LA English DT Meeting Abstract C1 [Bornstein, M.] Oak Ridge Inst Sci & Educ, Atlanta, GA USA. NR 0 TC 1 Z9 1 U1 1 U2 2 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-7824 EI 1879-0518 J9 CONTRACEPTION JI Contraception PD OCT PY 2015 VL 92 IS 4 MA P109 BP 394 EP 394 DI 10.1016/j.contraception.2015.06.159 PG 1 WC Obstetrics & Gynecology SC Obstetrics & Gynecology GA CS4PC UT WOS:000362057000145 ER PT J AU Zheng, GQ Kelleher, B He, LF Cao, GP Anderson, M Allen, T Sridharan, K AF Zheng, Guiqiu Kelleher, Brian He, Lingfeng Cao, Guoping Anderson, Mark Allen, Todd Sridharan, Kumar TI High-Temperature Corrosion of UNS N10003 in Molten Li2BeF4 (FLiBe) Salt SO CORROSION LA English DT Article DE corrosion; FLiBe; Hastelloy N; molten salt; nuclear reactor; UNS N10003 ID MATERIALS CHALLENGES; REACTOR; SYSTEMS; CHROMIUM; ALLOYS; MICROSTRUCTURE; DEPOSITION; DIFFUSION; COATINGS; HYDROGEN AB Corrosion testing of UNS N10003 in molten fluoride salt was performed in purified molten 2(7)LiF-BeF2 (66-34 mol%) (FLiBe) salt at 700 degrees C for 1,000 h, in pure nickel and graphite capsules. In the nickel capsule tests, the near-surface region of the alloy exhibited an approximately 200 nm porous structure, an approximately 3.5 mu m chromium-depleted region, and MoSi2 precipitates. In the tests performed in graphite capsules, the alloy samples gained weight because of the formation of a variety of Cr3C2, Cr7C3, Mo2C, and Cr23C6 carbide phases on the surface and in the subsurface regions of the alloy. A Cr-depleted region was observed in the near-surface region where Mo thermally diffused toward either the surface or the grain boundary, which induced an approximately 1.4 mu m Ni3Fe alloy layer in this region. The carbide-containing layer extended to approximately 7 mu m underneath the Ni3Fe layer. The presence of graphite dramatically changes the mechanisms of corrosion attack in UNS N10003 in molten FLiBe salt. In terms of the depth of attack, graphite clearly accelerates the corrosion, but the results appear to indicate that the formation of the Cr23C6 phase might stabilize the Cr and mitigate its dissolution in molten FLiBe salt. Moreover, a thermal diffusion controlled corrosion model that was fundamentally derived from Fick's second law was applied to predict the corrosion attack depth of 17.2 mu m/y for UNS N10003 in molten FLiBe in the pure nickel capsule at 700 degrees C. C1 [Zheng, Guiqiu; Kelleher, Brian; Cao, Guoping; Anderson, Mark; Sridharan, Kumar] Univ Wisconsin, Dept Engn Phys, Madison, WI 53706 USA. [He, Lingfeng; Allen, Todd] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Sridharan, K (reprint author), Univ Wisconsin, Dept Engn Phys, Madison, WI 53706 USA. EM kumar.sridharan@wisc.edu OI Allen, Todd/0000-0002-2372-7259; He, Lingfeng/0000-0003-2763-1462 FU DOE NEUP [DE-AC07-05ID14517] FX The authors would like to thank Dr. M. Toth, formerly of ORNL, for valuable suggestions on FLiBe purification, and ORNL for providing high-purity enriched FLiBe. This work was funded by DOE NEUP grant of DE-AC07-05ID14517. NR 41 TC 2 Z9 2 U1 6 U2 26 PU NATL ASSOC CORROSION ENG PI HOUSTON PA 1440 SOUTH CREEK DRIVE, HOUSTON, TX 77084-4906 USA SN 0010-9312 EI 1938-159X J9 CORROSION-US JI Corrosion PD OCT PY 2015 VL 71 IS 10 BP 1257 EP 1266 DI 10.5006/1657 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CS5MX UT WOS:000362123400009 ER PT J AU Mara, NA Beyerlein, IJ AF Mara, Nathan A. Beyerlein, Irene J. TI Interface-dominant multilayers fabricated by severe plastic deformation: Stability under extreme conditions SO CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE LA English DT Review DE Nanocomposite; Mechanical behavior; Radiation damage tolerance; Elevated temperature stability; Deformation twinning; Bimetal interface; Severe plastic deformation; Texture; Crystal plasticity; Dislocations ID CU/NB NANOSCALE MULTILAYERS; ROLLING TEXTURE DEVELOPMENT; NB NANOLAMELLAR COMPOSITES; ZERO CREEP EXPERIMENTS; MECHANICAL-PROPERTIES; GRAIN-BOUNDARIES; CRYSTAL PLASTICITY; THERMAL-STABILITY; MICROSTRUCTURAL EVOLUTION; NANOCRYSTALLINE MATERIALS AB Over the past 3-5 years, the ability to process interface dominant nanolayered bimetallic composites in bulk quantities has opened new opportunities for investigations into structural material behavior under extreme strains. This article reviews the emergence of mechanically stable, predominant bimetallic interface characters during nanomaterial synthesis via Accumulative Roll Bonding, a severe plastic deformation technique. This processing method itself imposes an extreme condition. We show that the interfaces that are naturally selected by this extreme operation remarkably prove to be stable under exposure to other extreme conditions, including elevated temperatures and ion irradiation. Through control of synthesis pathways, interfaces of the desired atomic structure can be manufactured using scalable thermomechanical processing techniques. This, in turn, opens unprecedented new possibilities for designing bulk materials with interface-dominant properties including enhanced strength, deformability, thermal stability, and radiation damage tolerance. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Mara, Nathan A.] Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA. [Mara, Nathan A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Beyerlein, Irene J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Mara, NA (reprint author), POB 1663, Los Alamos, NM 87545 USA. EM namara@lanl.gov FU Los Alamos National Laboratory Laboratory Directed Research and Development program; National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX The authors gratefully acknowledge funding from the Los Alamos National Laboratory Laboratory Directed Research and Development program for support. This work was performed, in part, at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science. Los Alamos National Laboratory, an affirmative action equal opportunity employer, is operated by Los Alamos National Security, LLC, for the National Nuclear Security Administration of the U.S. Department of Energy under contract DE-AC52-06NA25396. NR 95 TC 6 Z9 6 U1 10 U2 42 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-0286 EI 1879-0348 J9 CURR OPIN SOLID ST M JI Curr. Opin. Solid State Mat. Sci. PD OCT PY 2015 VL 19 IS 5 BP 265 EP 276 DI 10.1016/j.cossms.2015.04.002 PG 12 WC Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA CS4QG UT WOS:000362060400001 ER PT J AU Osetsky, YN Calder, AF Stoller, RE AF Osetsky, Y. N. Calder, A. F. Stoller, R. E. TI How do energetic ions damage metallic surfaces? SO CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE LA English DT Review DE Radiation damage; Displacement cascade; Surface modification; Shock wave; Iron ID MOLECULAR-DYNAMICS SIMULATIONS; DISPLACEMENT CASCADES; DEFECT PRODUCTION; ALPHA-IRON; BOMBARDMENT; CLUSTERS AB Surface modification of structural and functional materials under bombardment by energetic ions is observed under different conditions and can be either an unavoidable effect of the irradiation or an intentional modification to enhance materials properties. Understanding the basic mechanisms is necessary for predicting property changes. The mechanisms activated during ion irradiation are of atomic scale and atomic scale modeling is the most suitable tool to study these processes. In this paper, we present results of an extensive simulation program aimed at developing an understanding of primary surface damage in iron induced by energetic particles. We simulated 25 keV self-ion bombardment of Fe thin films with (1 0 0) and (1 1 0) surfaces at room temperature. A large number of simulations, similar to 400, were carried out allow a statistically significant treatment of the results. The particular mechanism of surface damage depends on how the destructive supersonic shock wave generated by the displacement cascade interacts with the free surface. Three scenarios were primarily observed, with the limiting cases being damage created far below the surface with little or no impact on the surface itself, and extensive direct surface damage on the timescale of a few picoseconds. In some cases, formation of large < 1 0 0 > vacancy loops beneath the free surface was observed, which may explain some earlier experimental observations. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Osetsky, Y. N.; Stoller, R. E.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Calder, A. F.] Univ Liverpool, Dept Engn, Liverpool L69 3GH, Merseyside, England. RP Osetsky, YN (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM osetskiyyn@ornl.gov OI Osetskiy, Yury/0000-0002-8109-0030 FU U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, "Center for Defect Physics," an Energy Frontier Research Center FX Research at the Oak Ridge National Laboratory sponsored by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, "Center for Defect Physics," an Energy Frontier Research Center. NR 34 TC 4 Z9 4 U1 4 U2 19 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-0286 EI 1879-0348 J9 CURR OPIN SOLID ST M JI Curr. Opin. Solid State Mat. Sci. PD OCT PY 2015 VL 19 IS 5 BP 277 EP 286 DI 10.1016/j.cossms.2014.12.001 PG 10 WC Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA CS4QG UT WOS:000362060400002 ER PT J AU Icenhower, JP Saldi, GD Daval, D Knauss, KG AF Icenhower, Jonathan P. Saldi, Giuseppe D. Daval, Damien Knauss, Kevin G. TI Experimental determination of the reactivity of the Frio Sandstone, Texas, and the fate of heavy metals resulting from carbon dioxide sequestration SO ENVIRONMENTAL EARTH SCIENCES LA English DT Article DE Carbon sequestration; Dickson autoclave; Experimental; Frio formation; Heavy metals ID SOLUBILITY MEASUREMENTS; SEDIMENTARY BASINS; DETRITAL FELDSPARS; CO2 INJECTION; BRINE PILOT; SOUTH TEXAS; WATER; STORAGE; OLIGOCENE; AQUIFERS AB Experiments were carried out at 100 bar pressure and 60 or 150 degrees C in 0.7 m NaCl brine to characterize the reactivity of two Frio quartzofeldspathic sandstone compositions and to elucidate the fate of metals (Ba, Cr, Cu, Fe, Mn, Ni, Pb and Zn) in subsurface reservoirs targeted for carbon dioxide sequestration and storage. The solutions were either acidic (pH similar to 3) or near-neutral (pH similar to 8). In the former, acidity resulted from saturation with carbon dioxide (CO2) or by addition of HCl, and in the latter, the pH was attained by addition of NaHCO3. A pair of experiments was conducted without CO2 to trace the behavior of four dissolved metals (Cr, Ni, Pb and Zn) in circum-neutral solutions. The experiments were conducted in rocking autoclave reactors up to 67 days' time with solutions drawn periodically. Solution analyses indicated modest release of major elements from the starting materials to solution, even at 150 degrees C. Geochemical modeling indicated supersaturation of the solutions with respect to a variety of Fe-and Mn-bearing phases. Scanning electron microscope (SEM) analyses of the powders both before and after experiments showed evidence for minor dissolution of alkali feldspar, quartz, plagioclase and clay minerals. No evidence for precipitated carbonate phases was found in the CO2-bearing experiments. In general, the concentrations of the metals were below their respective maximum contaminant levels (MCLs) by the end of the experiment, except for Ba, and for Cr and Pb in the experiment in which near-neutral conditions were imposed from the beginning. The data are consistent with metal removal from solution as the pH changes from acidic to neutral and SEM results identified Fe-oxides and sulfides as the likely sinks for Cu, Cr and Zn. The data indicate that even under extreme conditions the likelihood of metal concentrations in drinking water exceeding MCLs through accidental mixing with CO2-bearing solution is very low. C1 [Icenhower, Jonathan P.; Saldi, Giuseppe D.; Daval, Damien; Knauss, Kevin G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Icenhower, Jonathan P.] Sandia Natl Labs, Carlsbad, NM 88220 USA. [Saldi, Giuseppe D.] Univ Toulouse, Geosci Environm Toulouse, Observ Midi Pyrenees, CNRS,IRD, F-31400 Toulouse, France. [Daval, Damien] Univ Strasbourg, Lab Hydrol & Geochim Strasbourg, EOST CNRS UMR 7517, F-67084 Strasbourg, France. RP Icenhower, JP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM jpicenh@sandia.gov FU GEO-SEQ program, Office of Coal and Power Systems through the National Energy Technology Laboratory; Lawrence Berkeley National Laboratory under Department of Energy [DE-AC02-05CH11231] FX This work was supported by the GEO-SEQ program, through the Assistant Secretary for Fossil Energy, Office of Coal and Power Systems through the National Energy Technology Laboratory (Karen Kluger, Program Manager), and by Lawrence Berkeley National Laboratory under Department of Energy Contract No. DE-AC02-05CH11231. We thank Jeff Urban (LBNL) for allowing us to use the ICP-OES, Joern T. Larsen (LBNL) for use of the ICP-MS and April Van Hise and Li Yang for their technical assistance during fluid sample analyses and BET measurements. We also thank Nicholas Pester (LBNL) and Susan Hovorka for insightful reviews of earlier drafts of this manuscript. NR 29 TC 0 Z9 0 U1 13 U2 21 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1866-6280 EI 1866-6299 J9 ENVIRON EARTH SCI JI Environ. Earth Sci. PD OCT PY 2015 VL 74 IS 7 BP 5501 EP 5516 DI 10.1007/s12665-015-4560-y PG 16 WC Environmental Sciences; Geosciences, Multidisciplinary; Water Resources SC Environmental Sciences & Ecology; Geology; Water Resources GA CS4AD UT WOS:000362016100004 ER PT J AU Kyle, P Thomson, A Wise, M Zhang, XS AF Kyle, Page Thomson, Allison Wise, Marshall Zhang, Xuesong TI Assessment of the importance of spatial scale in long-term land use modeling of the Midwestern United States SO ENVIRONMENTAL MODELLING & SOFTWARE LA English DT Article DE Integrated assessment; Multivariate statistics; Non-metric multidimensional scaling; Agriculture and land use ID STABILIZATION; SCENARIOS; MITIGATION; IMPACTS; PATHWAY; GROWTH AB This study assesses the value of enhanced spatial resolution in the agriculture and land use component of an integrated assessment (IA) model. IA models typically represent land use decisions at finer resolution than the energy and economic components, to account for spatial heterogeneity of land productivity and use. However, increasing spatial resolution incurs costs, from additional input data processing, run time, and complexity of results. This study uses the Global Change Assessment Model (GCAM) to analyze land use in the Midwestern United States in three levels of spatial aggregation, and three climate change mitigation scenarios. For visualization and simplification of higher resolution model output, we use nonmetric multidimensional scaling. We find that the level of spatial aggregation influences the magnitude but not the direction of land use change in response to the modeled drivers, and in the examples analyzed, increasing spatial resolution reduces the extent of land use change. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Kyle, Page; Thomson, Allison; Wise, Marshall; Zhang, Xuesong] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. RP Kyle, P (reprint author), Pacific NW Natl Lab, Joint Global Change Res Inst, 5825 Univ Res Ct,Suite 3500, College Pk, MD 20740 USA. EM pkyle@pnnl.gov RI zhang, xuesong/B-7907-2009 FU Office of Science of the U.S. Department of Energy through the Integrated Assessment Research Program as part of the Regional Integrated Assessment Modeling (RIAM) project [KP1703030]; Platform for Regional Integrated Modeling and Analysis Initiative (PRIMA); DOE [DE-AC05-76RL01830]; DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494, KP1601050]; DOE Great Lakes Bioenergy Research Center (DOE EERE OBP) [20469-19145] FX This research was supported by the Office of Science of the U.S. Department of Energy through the Integrated Assessment Research Program as part of the Regional Integrated Assessment Modeling (RIAM) project (KP1703030). This research leveraged capabilities that were funded by the Platform for Regional Integrated Modeling and Analysis Initiative (PRIMA), which was conducted under the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). PNNL is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830. GPK conducted GCAM simulations and NMDS statistical analysis; XZ provided the high resolution input dataset and interpretation; AMT and GPK conceived of the study; MAW provided interpretation of GCAM results; GPK, AMT and MAW wrote the paper. XZ's contributions were funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494, DOE BER Office of Science KP1601050, DOE EERE OBP 20469-19145). The views and opinions expressed in this paper are those of the authors alone. NR 42 TC 1 Z9 1 U1 1 U2 6 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1364-8152 EI 1873-6726 J9 ENVIRON MODELL SOFTW JI Environ. Modell. Softw. PD OCT PY 2015 VL 72 BP 261 EP 271 DI 10.1016/j.envsoft.2015.06.006 PG 11 WC Computer Science, Interdisciplinary Applications; Engineering, Environmental; Environmental Sciences SC Computer Science; Engineering; Environmental Sciences & Ecology GA CS2MX UT WOS:000361906400022 ER PT J AU Tang, R Chen, MJ Zhou, K Chen, DZ Yu, J Hu, WY Song, L Hang, B Wang, XR Xia, YK AF Tang, Rong Chen, Minjian Zhou, Kun Chen, Daozhen Yu, Jing Hu, Weiyue Song, Ling Hang, Bo Wang, Xinru Xia, Yankai TI Prenatal lignan exposures, pregnancy urine estrogen profiles and birth outcomes SO ENVIRONMENTAL POLLUTION LA English DT Article DE Lignans; Estrogen profiles; Length of gestation; Birth outcomes ID BREAST-CANCER CELLS; TIME-RESOLVED FLUOROIMMUNOASSAY; IDIOPATHIC MALE-INFERTILITY; MASS-SPECTROMETRY; PRETERM DELIVERY; UNITED-STATES; FETAL-GROWTH; BISPHENOL-A; PHYTOESTROGENS; WOMEN AB During pregnancy, human exposure to endogenous estrogens and xenoestrogens (such as lignans) may comprehensively impact the gestational maintenance and fetal growth. We measured the concentrations of 5 lignans and the profile of 13 estrogen metabolites (EMs) in the urine samples of 328 pregnant women and examined their associations with birth outcomes. We found significantly positive associations between gestational age and urinary matairesinol (MAT), enterodiol (END) and enterolactone (ENL), as well as 16-hydroxylation pathway EMs. There were consistently positive relationships between END and the 16-hydroxylation pathway EMs. The positive relationships of MAT, END and ENL exposures with the length of gestation were mainly in the low exposure strata of the levels of these EMs. This study reveals that MAT, END and ENL as well as 16-hydroxylation pathway EMs are associated with birth outcomes, and that there are interactive relationships between lignans and 16-hydroxylation pathway EMs with birth outcomes. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Tang, Rong; Chen, Minjian; Zhou, Kun; Hu, Weiyue; Song, Ling; Wang, Xinru; Xia, Yankai] Nanjing Med Univ, Sch Publ Hlth, Inst Toxicol, State Key Lab Reprod Med, Nanjing 211166, Jiangsu, Peoples R China. [Tang, Rong] Jiangsu Prov Ctr Dis Control & Prevent, Nanjing 210009, Peoples R China. [Tang, Rong; Chen, Minjian; Zhou, Kun; Hu, Weiyue; Song, Ling; Wang, Xinru; Xia, Yankai] Nanjing Med Univ, Sch Publ Hlth, Key Lab Modern Toxicol, Minist Educ, Nanjing 211166, Jiangsu, Peoples R China. [Chen, Daozhen] Nanjing Med Univ, Wuxi Maternal & Child Hlth Care, Wuxi 214002, Peoples R China. [Yu, Jing] Nanjing Med Univ, Sch Publ Hlth, Dept Hygien Anal & Detect, Nanjing 211166, Jiangsu, Peoples R China. [Hang, Bo] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Xia, YK (reprint author), Nanjing Med Univ, Sch Publ Hlth, Inst Toxicol, State Key Lab Reprod Med, 101 Longmian Rd, Nanjing 211166, Jiangsu, Peoples R China. EM yankaixia@njmu.edu.cn FU National 973 Program [2012CBA01306]; National Science Fund for Outstanding Young Scholars [81322039]; National Natural Science Foundation [31371524, 81402713]; Distinguished Young Scholars of Jiangsu Province [BK20130041]; Young Scholars of Jiangsu Province [BK20140909]; Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD); Key Project of the Science and Technology Development Foundation of Nanjing Medical University [2013NJMU020] FX This work was supported by the National 973 Program (2012CBA01306); the National Science Fund for Outstanding Young Scholars (81322039); the National Natural Science Foundation (31371524) (81402713); Distinguished Young Scholars of Jiangsu Province (BK20130041); Young Scholars of Jiangsu Province (BK20140909); Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD); the Key Project of the Science and Technology Development Foundation of Nanjing Medical University (2013NJMU020). NR 50 TC 1 Z9 1 U1 2 U2 11 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0269-7491 EI 1873-6424 J9 ENVIRON POLLUT JI Environ. Pollut. PD OCT PY 2015 VL 205 BP 261 EP 268 DI 10.1016/j.envpol.2015.06.006 PG 8 WC Environmental Sciences SC Environmental Sciences & Ecology GA CS8AM UT WOS:000362308100030 PM 26093977 ER PT J AU Greives, TJ Kingma, SA Kranstauber, B Mortega, K Wikelski, M van Oers, K Mateman, AC Ferguson, GA Beltrami, G Hau, M AF Greives, Timothy J. Kingma, Sjouke A. Kranstauber, Bart Mortega, Kim Wikelski, Martin van Oers, Kees Mateman, A. Christa Ferguson, Glen A. Beltrami, Giulia Hau, Michaela TI Costs of sleeping in: circadian rhythms influence cuckoldry risk in a songbird SO FUNCTIONAL ECOLOGY LA English DT Article DE biological rhythms; daily rhythms; melatonin; passerine ID REPRODUCTIVE SUCCESS; EXTRAPAIR PATERNITY; RADIO-TELEMETRY; BLUE TITS; DAWN SONG; MELATONIN; CLOCK; FITNESS; BIRDS; SYNCHRONIZATION AB 1. Circadian (i.e. daily) regulation of behaviours is thought to provide fitness benefits to organisms by enabling them to anticipate diel changes in the environment, such as sunrise. 2. A common behaviour among socially monogamous songbirds that usually takes place in the early mornings is extra-pair mating, that is copulating with partners outside of the social pair bond. 3. Thus, variation in when individuals begin their daily activity may influence their reproductive success; early risers may be better able to gain copulations and guard their partners, thus minimizing their risk of being cuckolded compared with late risers. Sexual selection may thus play an important role in shaping circadian behaviours, but this assumption has yet to be tested in free-living animals. 4. Here, we experimentally weakened endogenous circadian rhythmicity, and thus, anticipation of dawn in male great tits (Parus major) in the wild through the subcutaneous administration of implants filled with melatonin shortly before egg-laying began in this population. Melatonin is a hormone released during the dark phase at night and is one important cue animals use to entrain their circadian clock. 5. Experimental individuals delayed the onset of daily activity compared with controls and were more likely to be cuckolded compared with control males. Manipulation did not alter other behavioural traits observed; no difference between treatments was observed in activity levels during the day or in the end time of daily activity. 6. These results strongly support the assumption that selection, particularly sexual selection, shapes the circadian phenotypes of wild vertebrates which enable anticipation of important and predictive diel changes in an individual's biotic and abiotic environment. C1 [Greives, Timothy J.] N Dakota State Univ, Dept Biol Sci, Fargo, ND 58102 USA. [Kingma, Sjouke A.] Univ E Anglia, Sch Biol Sci, Norwich NR4 7TJ, Norfolk, England. [Kingma, Sjouke A.] Univ Groningen, Ctr Ecol & Evolutionary Studies, Behav Ecol & Self Org Grp, NL-9747 AG Groningen, Netherlands. [Kranstauber, Bart; Mortega, Kim; Wikelski, Martin] Max Planck Inst Ornithol, Dept Migrat & Immunoecol, D-78315 Radolfzell am Bodensee, Germany. [Mortega, Kim; Wikelski, Martin; Hau, Michaela] Univ Konstanz, Dept Biol, D-78457 Constance, Germany. [van Oers, Kees; Mateman, A. Christa] Netherlands Inst Ecol NIOO KNAW, Dept Anim Ecol, NL-6700 AB Wageningen, Netherlands. [Ferguson, Glen A.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA. [Beltrami, Giulia] Univ Ferrara, Dipartimento Biol & Evoluz, I-44100 Ferrara, Italy. [Hau, Michaela] Max Planck Inst Ornithol, Evolutionary Physiol Grp, D-82319 Seewiesen, Germany. RP Greives, TJ (reprint author), N Dakota State Univ, Dept Biol Sci, 1340 Bolley Dr, Fargo, ND 58102 USA. EM timothy.greives@ndsu.edu RI van Oers, Kees/B-2562-2009; Mateman, Christa/C-9380-2012; OI van Oers, Kees/0000-0001-6984-906X; Mortega, Kim Geraldine/0000-0002-2645-6677; KNAW, NIOO-KNAW/0000-0002-3835-159X FU NSF [IRFP-0852986]; ND EPSCoR; Max Planck Gesellschaft FX The authors would like to thank S. Austin, S. Kiefer, J. Lodde, M. Quetting, H. Schmid and M. van Toor for help in the field. N. Dochtermann, B. Heidinger, B. Helm, J. Partecke and A. Peters provided valuable discussion and feedback. R. Holland helped with establishing telemetry in this field site. The animal technical staff at the MPIO, Radolfzell, provided exceptional animal care. Research was funded by an NSF IRFP-0852986 and ND EPSCoR to T.J.G. and by the Max Planck Gesellschaft to M.H. NR 56 TC 6 Z9 6 U1 12 U2 57 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0269-8463 EI 1365-2435 J9 FUNCT ECOL JI Funct. Ecol. PD OCT PY 2015 VL 29 IS 10 BP 1300 EP 1307 DI 10.1111/1365-2435.12440 PG 8 WC Ecology SC Environmental Sciences & Ecology GA CS9FN UT WOS:000362395400007 ER PT J AU Graham, EJS Chu, SP Pawar, RJ AF Graham, Enid J. Sullivan Chu, Shaoping Pawar, Rajesh J. TI Probabilistic cost estimation methods for treatment of water extracted during CO2 storage and EOR SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Article DE Organic pretreatment; Reverse osmosis; Multiple-effect distillation; Importance analysis; Monte Carlo simulation ID DESALINATION; TECHNOLOGIES; CAPTURE; SYSTEM AB Extraction and treatment of in situ water can minimize risk for large-scale CO2 injection in saline aquifers during carbon capture, utilization, and storage (CCUS), and for enhanced oil recovery (EOR). Additionally, treatment and reuse of oil and gas produced waters for hydraulic fracturing will conserve scarce freshwater resources. Each treatment step, including transportation and waste disposal, generates economic and engineering challenges and risks; these steps should be factored into a comprehensive assessment. We expand the water treatment model (WTM) coupled within the sequestration system model CO2-PENS and use chemistry data from seawater and proposed injection sites in Wyoming, to demonstrate the relative importance of different water types on costs, including little-studied effects of organic pretreatment and transportation. We compare the WTM with an engineering water treatment model, utilizing energy costs and transportation costs. Specific energy costs for treatment of Madison Formation brackish and saline base cases and for seawater compared closely between the two models, with moderate differences for scenarios incorporating energy recovery. Transportation costs corresponded for all but low flow scenarios (<5000 m(3)/d). Some processes that have high costs (e.g., truck transportation) do not contribute the most variance to overall costs. Other factors, including feed-water temperature and water storage costs, are more significant contributors to variance. These results imply that the WTM can provide good estimates of treatment and related process costs (AACEI equivalent level 5, concept screening, or level 4, study or feasibility), and the complex relationships between processes when extracted waters are evaluated for use during CCUS and EOR site development. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Graham, Enid J. Sullivan] Los Alamos Natl Lab, Chem Diagnost & Engn Grp, Los Alamos, NM 87545 USA. [Chu, Shaoping; Pawar, Rajesh J.] Los Alamos Natl Lab, Computat Earth Sci Grp, Los Alamos, NM 87545 USA. RP Graham, EJS (reprint author), Los Alamos Natl Lab, Chem Diagnost & Engn Grp, MS J964, Los Alamos, NM 87545 USA. EM ejs@lanl.gov FU US DOE's Office of Fossil Energy through the National Energy Technology Laboratory's Carbon Sequestration Program FX This work was funded by the US DOE's Office of Fossil Energy through the National Energy Technology Laboratory's Carbon Sequestration Program. We acknowledge the review by Richard S. Middleton and two anonymous reviewers. NR 45 TC 2 Z9 2 U1 0 U2 7 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD OCT PY 2015 VL 41 BP 316 EP 327 DI 10.1016/j.ijggc.2015.07.026 PG 12 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA CS5VB UT WOS:000362145300026 ER PT J AU LaForce, T Freifeld, BM Ennis-King, J Boreham, C Paterson, L AF LaForce, T. Freifeld, Barry M. Ennis-King, J. Boreham, C. Paterson, L. TI Residual CO2 saturation estimate using noble gas tracers in a single-well field test: The CO2CRC Otway project (vol 26, pg 9, 2014) SO INTERNATIONAL JOURNAL OF GREENHOUSE GAS CONTROL LA English DT Correction C1 [LaForce, T.; Ennis-King, J.; Paterson, L.] CSIRO Earth Sci & Resource Engn, CO2CRC, Clayton, Vic 3169, Australia. [Freifeld, Barry M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Boreham, C.] Geosci Australia, CO2CRC, Canberra, ACT 2601, Australia. RP LaForce, T (reprint author), CSIRO Energy, Private Bag 10, Clayton, Vic 3169, Australia. EM tara.laforce@csiro.au RI Freifeld, Barry/F-3173-2010 NR 1 TC 0 Z9 0 U1 1 U2 5 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD OCT PY 2015 VL 41 BP 358 EP 358 DI 10.1016/j.ijggc.2015.06.018 PG 1 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA CS5VB UT WOS:000362145300029 ER PT J AU Bambha, RP Michelsen, HA AF Bambha, Ray P. Michelsen, Hope A. TI Effects of aggregate morphology and size on laser-induced incandescence and scattering from black carbon (mature soot) SO JOURNAL OF AEROSOL SCIENCE LA English DT Article DE Soot; Black carbon; LII; Scattering; SP2; Morphology ID ABSORPTION CROSS-SECTION; LOW-FLUENCE LII; LIGHT-SCATTERING; DIFFUSION FLAME; PRIMARY PARTICLE; HEAT-CONDUCTION; MIXING STATE; PULSED-LASER; TEMPERATURE; PHOTOMETER AB We have used a Single-Particle Soot Photometer (SP2) to measure time-resolved laser-induced incandescence (LII) and laser scatter from combustion-generated mature soot with a fractal dimension of 1.88 extracted from a burner. We have also made measurements on restructured mature-soot particles with a fractal dimension of 2.3-2A. We reproduced the LII and laser scatter temporal profiles with an energy- and mass balance model, which accounted for heating of particles passed through a CW-laser beam over laser particle interaction times of 10 is, The results demonstrate a strong influence of aggregate size and morphology on LII and scattering signals. Conductive cooling competes with absorptive heating on these time scales; the effects are reduced with increasing aggregate size and fractal dimension. These effects can lead to a significant delay in the onset of the LII signal and may explain an apparent low bias in the SP2 measurements for small particle sizes, particularly for fresh, mature soot. The results also reveal significant perturbations to the measured scattering signal from LII interference and suggest rapid expansion of the aggregates during sublimation. (C) 2015 The Authors. Published by Elsevier Ltd. C1 [Bambha, Ray P.; Michelsen, Hope A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Michelsen, HA (reprint author), Sandia Natl Labs, POB 969,MS 9055, Livermore, CA 94551 USA. EM hamiche@sandia.gov FU Laboratory Directed Research and Development program at Sandia National Laboratories; Division of Chemical Sciences, Geosciences, and Biosciences, the Office of Basic Energy Sciences, the US Department of Energy; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We thank Gavin McMeeking (DMT) for sharing information about the SP2 instrument that enabled us to predict its temporal response, Daniel Strong (Sandia) for creating the rendition of the experimental setup shown in Fig. 1, Amy Halloran (Sandia) for helpful suggestions, Chris Sorensen (Kansas State Univ.) for pointing out that Rg should increase with temperature, and Beth Rieken (Sandia) for assistance with data processing. This work was funded by the Laboratory Directed Research and Development program at Sandia National Laboratories. The thermodenuder, CPMA, and LII-model development were 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-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 79 TC 5 Z9 5 U1 13 U2 32 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0021-8502 EI 1879-1964 J9 J AEROSOL SCI JI J. Aerosol. Sci. PD OCT PY 2015 VL 88 BP 159 EP 181 DI 10.1016/j.jacrosci.2015.06.006 PG 23 WC Engineering, Chemical; Engineering, Mechanical; Environmental Sciences; Meteorology & Atmospheric Sciences SC Engineering; Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA CS2OC UT WOS:000361909600013 ER PT J AU Yang, YL Ni, J Hsu, PC Mao, JH Hsieh, D Xu, A Chan, G Au, A Xu, ZD Jablons, DM You, L AF Yang, Yi-Lin Ni, Jian Hsu, Ping-Chih Mao, Jian-Hua Hsieh, David Xu, Angela Chan, Geraldine Au, Alfred Xu, Zhidong Jablons, David M. You, Liang TI Cul4A overexpression associated with Gli1 expression in malignant pleural mesothelioma SO JOURNAL OF CELLULAR AND MOLECULAR MEDICINE LA English DT Article DE malignant pleural mesothelioma; Cul4A; Gli1; hedgehog signalling; mTOR ID EPITHELIAL-MESENCHYMAL TRANSITION; UBIQUITIN LIGASE; CANCER; TARGETS; INHIBITOR; HEDGEHOG; GENE; AMPLIFICATION; DEGRADATION; CROSSTALK AB Malignant pleural mesothelioma (mesothelioma) is a highly aggressive cancer without an effective treatment. Cul4A, a scaffold protein that recruits substrates for degradation, is amplified in several human cancers, including mesothelioma. We have recently shown that Cul4A plays an oncogenic role invitro and in a mouse model. In this study, we analysed clinical mesothelioma tumours and found moderate to strong expression of Cul4A in 70.9% (51/72) of these tumours, as shown by immunohistochemistry. In 72.2% mesothelioma tumours with increased Cul4A copy number identified by fluorescence insitu hybridization analysis, Cul4A protein expression was moderate to strong. Similarly, Cul4A was overexpressed and Cul4A copy number was increased in human mesothelioma cell lines. Because Gli1 is highly expressed in human mesothelioma cells, we compared Cul4A and Gli1 expression in mesothelioma tumours and found their expression associated (P<0.05, chi-square). In mesothelioma cell lines, inhibiting Cul4A by siRNA decreased Gli1 expression, suggesting that Gli1 expression is, at least in part, regulated by Cul4A in mesothelioma cells. Our results suggest a linkage between Cul4A and Gli1 expression in human mesothelioma. C1 [Yang, Yi-Lin; Ni, Jian; Hsu, Ping-Chih; Hsieh, David; Xu, Angela; Chan, Geraldine; Xu, Zhidong; Jablons, David M.; You, Liang] Univ Calif San Francisco, Dept Surg, Helen Diller Family Comprehens Canc Ctr, San Francisco, CA 94143 USA. [Ni, Jian] Tongji Univ, Dept Oncol, Shanghai Pulm Hosp, Sch Med, Shanghai 200092, Peoples R China. [Hsu, Ping-Chih] Chang Gung Mem Hosp, Dept Thorac Med, Taoyuan, Taiwan. [Mao, Jian-Hua] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Au, Alfred] Univ Calif San Francisco, Div Diagnost Pathol, Helen Diller Family Comprehens Canc Ctr, San Francisco, CA 94143 USA. RP You, L (reprint author), Univ Calif San Francisco, Dept Surg, Helen Diller Family Comprehens Canc Ctr, San Francisco, CA 94143 USA. EM liang.you@ucsfmedctr.org FU NIH [R01 CA140654-01A1]; Kazan, McClain, Abrams, Fernandez, Lyons, Greenwood, Harley & Oberman Foundation, Inc; Estate of Robert Griffiths; Jeffrey and Karen Peterson Family Foundation; Paul and Michelle Zygielbaum; Estate of Norman Mancini; Barbara Isackson Lung Cancer Research Fund FX The present work was supported by NIH grant R01 CA140654-01A1 (LY). We are grateful for support from the Kazan, McClain, Abrams, Fernandez, Lyons, Greenwood, Harley & Oberman Foundation, Inc; the Estate of Robert Griffiths; the Jeffrey and Karen Peterson Family Foundation; Paul and Michelle Zygielbaum; the Estate of Norman Mancini; and the Barbara Isackson Lung Cancer Research Fund. We thank Loretta Chan in the UCSF Cancer Center Tissue Core for her help. We also thank Pamela Derish in the UCSF Department of Surgery for editorial assistance with the manuscript. NR 26 TC 3 Z9 3 U1 0 U2 1 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1582-4934 J9 J CELL MOL MED JI J. Cell. Mol. Med. PD OCT PY 2015 VL 19 IS 10 BP 2385 EP 2396 DI 10.1111/jcmm.12620 PG 12 WC Cell Biology; Medicine, Research & Experimental SC Cell Biology; Research & Experimental Medicine GA CS6WB UT WOS:000362222800008 PM 26218750 ER PT J AU Hidaka, Y Lin, S Pisarski, RD Satow, D AF Hidaka, Yoshimasa Lin, Shu Pisarski, Robert D. Satow, Daisuke TI Dilepton and photon production in the presence of a nontrivial Polyakov loop SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE QCD Phenomenology; Heavy Ion Phenomenology ID QUARK-GLUON PLASMA; HEAVY-ION COLLISIONS; THERMAL PHOTONS; QCD; PHASE; THERMODYNAMICS; CONFINEMENT; TRANSITION; DYNAMICS; EQUATION AB We calculate the production of dileptons and photons in the presence of a nontrivial Polyakov loop in QCD. This is applicable to the semi-Quark Gluon Plasma (QGP), at temperatures above but near the critical temperature for deconfinement. The Polyakov loop is small in the semi-QGP, and near unity in the perturbative QGP. Working to leading order in the coupling constant of QCD, we find that there is a mild enhancement, similar to 20%, for dilepton production in the semi-QGP over that in the perturbative QGP. In contrast, we find that photon production is strongly suppressed in the semi-QGP, by about an order of magnitude, relative to the perturbative QGP. In the perturbative QGP photon production contains contributions from 2 -> 2 scattering and collinear emission with the Landau-Pomeranchuk-Migdal (LPM) effect. In the semi-QGP we show that the two contributions are modified differently. The rate for 2 -> 2 scattering is suppressed by a factor which depends upon the Polyakov loop. In contrast, in an SU(N) gauge theory the collinear rate is suppressed by 1/N, so that the LPM effect vanishes at N = infinity. To leading order in the semi-QGP at large N, we compute the rate from 2 -> 2 scattering to the leading logarithmic order and the collinear rate to leading order. C1 [Hidaka, Yoshimasa] RIKEN, Nishina Ctr, Theoret Res Div, Wako, Saitama 3510198, Japan. [Lin, Shu; Pisarski, Robert D.] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Pisarski, Robert D.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Satow, Daisuke] European Ctr Theoret Studies Nucl Phys & Related, I-38123 Villazzano, TN, Italy. [Satow, Daisuke] Fdn Bruno Kessler, I-38123 Villazzano, TN, Italy. RP Hidaka, Y (reprint author), RIKEN, Nishina Ctr, Theoret Res Div, 2-1 Hirosawa, Wako, Saitama 3510198, Japan. EM hidaka@riken.jp; slin@quark.phy.bnl.gov; pisarski@bnl.gov; daisuke.sato@riken.jp FU JSPS KAKENHI [24740184]; RIKEN iTHES Project; RIKEN Foreign Postdoctoral Researchers Program; DOE Contract [DE-SC0012704]; RIKEN/BNL Research Center; JSPS Strategic Young Researcher Overseas Visits Program for Accelerating Brain Circulation [R2411] FX R.D.P. would like to thank C. Islam, S. Majumder, N. Hague, and M. Mustafa for discussions about their work on dilepton production in the PNJL model [99] in Mumbai, at the workshop "QCD at high density", and in Kolkata, at the "7th International Conference on Physics and Astrophysics of the Quark-Gluon Plasma". 2 S.L. would like to thank B. Wu and L. Yaffe for useful discussions. Y.H. is supported by JSPS KAKENHI (Grants No. 24740184), and by the RIKEN iTHES Project. S.L. is supported by the RIKEN Foreign Postdoctoral Researchers Program. R.D.P. is supported by DOE Contract DE-SC0012704 and by the RIKEN/BNL Research Center. D.S. is supported by JSPS Strategic Young Researcher Overseas Visits Program for Accelerating Brain Circulation (No. R2411). NR 110 TC 9 Z9 9 U1 1 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1029-8479 J9 J HIGH ENERGY PHYS JI J. High Energy Phys. PD OCT 1 PY 2015 IS 10 AR 005 DI 10.1007/JHEP10(2015)005 PG 57 WC Physics, Particles & Fields SC Physics GA CS7OD UT WOS:000362272000004 ER PT J AU Urness, KN Guan, Q Troy, TP Ahmed, M Daily, JW Ellison, GB Simmie, JM AF Urness, Kimberly N. Guan, Qi Troy, Tyler P. Ahmed, Musahid Daily, John W. Ellison, G. Barney Simmie, John M. TI Pyrolysis Pathways of the Furanic Ether 2-Methoxyfuran SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID PHOTOIONIZATION CROSS-SECTIONS; EVALUATED KINETIC-DATA; SET MODEL CHEMISTRY; FREE-RADICALS; IONIZATION-POTENTIALS; PHOTOELECTRON-SPECTRA; COMBUSTION CHEMISTRY; ELECTRONIC-STRUCTURE; AROMATIC-COMPOUNDS; 2(5H) FURANONE AB Substituted furans, including furanic ethers, derived from nonedible biomass have been proposed as second-generation biofuels. In order to use these molecules as fuels, it is important to understand how they break apart thermally. In this work, a series of experiments Were conducted to study the unimolecular and low, pressure bimolecular decomposition mechanisms of the smallest furanic ether, 2-methoxyfuran. Electronic structure (CBS-QB3) calculations indicate this substituted furan has an unusually weak O-CH3 bond, approximately 190 kJ mol(-1) (45 kcal mol(-1)); thus, the primary decomposition pathway is through bond scission resulting in CH3 and 2-foranyloxy (O-C4H(3)O) radicals: Final products from the ring opening of the furanyloxy radical include 2 CO, HC equivalent to CH, and H. The decomposition of methoxyfuran is studied over a range of concentrations (0.0025-0.1%) in helium or argon in a heated silicon carbide (SiC) microtubular flow reactor (0.66-1 min i.d., 2.5-3.5, cm long) with reactor wall temperatures from 300 to 1300 K. Inlet pressures to the reactor are 150-1500 Torr, and the gas mixture emerges as a skimmed molecular beam at a pressure of approximately 10 mu Torr. Products formed at early pyrolysis times (100 mu s) are detected by 118.2 nm (10.487 eV) photoionization mass spectrometry (PIMS), tunable synchrotron VUV PIMS, and matrix infrared absorption spectroscopy. Secondary products resulting from H or CH3 addition to the parent and reaction with 2,furanyloxy were also observed and include CH2=CH-CHO, CH3-CH=CH-CHO, CH3-CO-CH=CH2, and furanones; under the conditions in the reactor, we estimate these reactions contribute to at most 1-3% of total methoxyfuran decomposition. This work also includes observation and characterization of an allylic lactone radical, 2-furanyloxy (O-C4H3O), with the assignment of several intense vibrational bands in an Ar matrix, an estimate of the ionization threshold; and photoionization efficiency. A pressure-dependent kinetic mechanism is also developed to model the decomposition behavior of methoxyfuran and provide pathways for the minor bimolecular reaction channels that are observed experimentally. C1 [Urness, Kimberly N.; Guan, Qi; Daily, John W.] Univ Colorado, Dept Engn Mech, Boulder, CO 80309 USA. [Troy, Tyler P.; Ahmed, Musahid] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Ellison, G. Barney] Univ Colorado, Dept Chem, Boulder, CO 80309 USA. [Simmie, John M.] Natl Univ Ireland, Sch Chem, Combust Chem Ctr, Galway, Ireland. RP Urness, KN (reprint author), Univ Colorado, Dept Engn Mech, Boulder, CO 80309 USA. EM kimberly.urness@colorado.edu; barney@jila.colorado.edu RI Ahmed, Musahid/A-8733-2009 FU United States Department of Energy [DE-FG02-93ER14364]; National Science Foundation [CHE-0848606, CHD-1112466]; Chemical Sciences Division of the U.S. Department of Energy [DE-AC02-05CH11231] FX We acknowledge the United States Department of Energy (grant: DE-FG02-93ER14364) and the National Science Foundation (CHE-0848606 and CHD-1112466) for support of K.N.U., J.W.D, and G.B.E. K.N.U. specifically thanks Dr. Adam Scheer for photodiode measurements in addition to the most up-to-date photoionization cross section data. MA, T.P.T., and the Advanced Light Source are supported by the Director, Office of Energy Research, Office of Basic Energy Sciences and the Chemical Sciences Division of the U.S. Department of Energy (contract: DE-AC02-05CH11231). J.M.S. thanks Dr. Kieran Somers for discussions on mechanistic aspects and the Irish Centre for High-End Computing (ICHEC) for the provisions of computational resources. NR 79 TC 1 Z9 1 U1 4 U2 20 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD OCT 1 PY 2015 VL 119 IS 39 BP 9962 EP 9977 DI 10.1021/acs.jpca.5b06779 PG 16 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA CS9BP UT WOS:000362384400003 PM 26351733 ER PT J AU Johnson, TJ Sweet, LE Meier, DE Mausolf, EJ Kim, E Weck, PF Buck, EC McNamara, BK AF Johnson, Timothy J. Sweet, Lucas E. Meier, David E. Mausolf, Edward J. Kim, Eunja Weck, Philippe F. Buck, Edgar C. McNamara, Bruce K. TI Time-Resolved Infrared Reflectance Studies of the Dehydration-Induced Transformation of Uranyl Nitrate Hexahydrate to the Trihydrate Form SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID GAS-PHASE; MU-M; SPECTRA; COMPLEXES; SCATTERING; SPECTROSCOPY; DIFFRACTION; HYDROLYSIS; MINERALS; SURFACES AB Uranyl nitrate is a key species in the nuclear fuel cycle. However, this species is known to exist in different states of hydration, including the hexahydrate ([UO2(NO3)(2)(H2O)(6)] often called UNH), the trihydrate [UO2(NO3)(2)(H2O)3 or UNT], and in very dry environments the dihydrate form [UO2(NO3)(2)(H2O)(2)]. Their relative stabilities depend on both water vapor pressure and temperature. In the 1950s and 1960s, the different phases were studied by infrared trarismission spectroscopy but were limited both by instrumental resolution and by the ability to prepare the samples for transmission. We have revisited this problem using time-resolved reflectance spectroscopy, which requires no sample preparation and allows dynamic analysis while the sample is exposed to a flow of N-2 gas. Samples of known hydration state were prepared and confirmed via X-ray diffraction patterns of known species. In reflectance mode the hexahydrate UO2(NO3)(2)(H2O)(6) has a distinct uranyl asymmetric stretch band at 949.0 cm(-1) that shifts to shorter wavelengths and broadens as the sample desiccates and recrystallizes to the trihydrate, first as a shoulder growing in on the blue edge but ultimately results in a doublet band with reflectance peaks at 966 and 957 cm(-1). The data are consistent with transformation from UNH to UNT as UNT has two inequivalent UO22+ sites. The dehydration of UO2(NO3)(2)(H2O)(6) to UO2(NO3)(2)(H2O)3 is both a structural and morphological change that has the lustrous lime green UO2(NO3)(2)(H2O)(6) crystals changing to the matte greenish yellow of the trihydrate solid. The phase transformation and crystal structures were confirmed by density functional theory calculations and optical microscopy methods, both of which showed a transformation with two distinct sites for the uranyl cation in the trihydrate, with only one in the hexahydrate. C1 [Johnson, Timothy J.; Sweet, Lucas E.; Meier, David E.; Mausolf, Edward J.; Buck, Edgar C.; McNamara, Bruce K.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Mausolf, Edward J.] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. [Mausolf, Edward J.] Univ Nevada, Harry Reid Ctr Environm Studies, Las Vegas, NV 89154 USA. [Kim, Eunja] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA. [Weck, Philippe F.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Johnson, TJ (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,Mail Stop K3-61, Richland, WA 99352 USA. EM Timothy.Johnson@pnnl.gov RI Buck, Edgar/N-7820-2013; OI Buck, Edgar/0000-0001-5101-9084; , Philippe/0000-0002-7610-2893 FU U.S. Department of Energy, National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation RD [NA-22]; U.S. DOE [DE-AC05-76RLO1830]; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The research described in this paper was supported in part by the U.S. Department of Energy, National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation R&D (NA-22). PNNL is operated by Battelle for the U.S. DOE under Contract DE-AC05-76RLO1830. We gratefully thank our sponsor for their support. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 46 TC 2 Z9 2 U1 3 U2 12 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1089-5639 J9 J PHYS CHEM A JI J. Phys. Chem. A PD OCT 1 PY 2015 VL 119 IS 39 BP 9996 EP 10006 DI 10.1021/acs.jpca.5b06365 PG 11 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA CS9BP UT WOS:000362384400006 PM 26348875 ER PT J AU Nafus, MG Todd, BD Buhlmann, KA Tuberville, TD AF Nafus, M. G. Todd, B. D. Buhlmann, K. A. Tuberville, T. D. TI Consequences of maternal effects on offspring size, growth and survival in the desert tortoise SO JOURNAL OF ZOOLOGY LA English DT Article DE body size; Gopherus; maternity; offspring quality; Testudines ID HATCHLING SNAPPING TURTLES; BODY-SIZE; GOPHERUS-AGASSIZII; EGG SIZE; CHELYDRA-SERPENTINA; CHRYSEMYS-PICTA; INCUBATION-TEMPERATURE; PHYSIOLOGICAL ECOLOGY; LOCOMOTOR PERFORMANCE; TERRESTRIAL SURVIVAL AB Maternal body size can have notable consequences on reproductive success. For example, fecundity often increases with body size. Less is known, however, about the relationship between maternal size and factors affecting offspring fitness, including size, growth and survival. Here, we examined the relationship between hatchling and maternal body size in the Mojave Desert tortoise Gopherus agassizii. We further examined the relationships between survival and growth after 1 year and size at hatching. We found that larger females tended to produce larger offspring; post-hatching growth and survival also correlated positively with size at hatching. Our results suggest that, in desert tortoises, maternal body size may indirectly influence offspring fitness via growth and survival for at least the first year of life. Such an advantage early in life may confer long-term benefits for individuals, especially in species thought to have high juvenile mortality or that inhabit highly variable environments. C1 [Nafus, M. G.; Todd, B. D.] Univ Calif Davis, Dept Wildlife Fish & Conservat Biol, Davis, CA 95616 USA. [Nafus, M. G.] San Diego Zoo Inst Conservat Res, San Diego Zool Global, Escondido, CA 92027 USA. [Buhlmann, K. A.; Tuberville, T. D.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC USA. RP Nafus, MG (reprint author), San Diego Zoo Inst Conservat Res, Appl Anim Ecol, 15600 San Pasqual Valley Rd, Escondido, CA 92027 USA. EM mnafus@sandiegozoo.org FU National Science Foundation Graduate Research Fellowship Program [DGE-1148897]; California Energy Commission [500-10-020]; Department of Energy [DE-FC09-07SR22506] FX Earlier versions of this manuscript were improved by EA Eskew, M Baskett, AP Klimely, and several anonymous reviewers. We especially thank A Walde and P Woodman for loans of research equipment, J Meyers for assistance with x-raying and Arcadis and Chevron Energy Inc for access to pens and research facility. We thank members of the Mojave National Preserve and National Park Trust for their cooperation and contribution in conducting this research. All research followed protocols approved by the Institutional Animal Care and Use Committee through the University of California, Davis (IACUC # 15997) and University of Georgia (A2010 04-059-Y3-A0) and with full accordance to permits provided by US Fish and Wildlife Service (Permit # TE-17838A), California Department of Fish and Game (Permit # SC-11072) and Mojave National Preserve (Permit # MOJA-2011-SCI-0023). This material is based upon work supported by the National Science Foundation Graduate Research Fellowship Program under Grant No. DGE-1148897,the California Energy Commission (Agreement #500-10-020) and the Department of Energy under Award Number DE-FC09-07SR22506 to the University of Georgia Research Foundation. NR 59 TC 0 Z9 0 U1 8 U2 34 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0952-8369 EI 1469-7998 J9 J ZOOL JI J. Zool. PD OCT PY 2015 VL 297 IS 2 BP 108 EP 114 DI 10.1111/jzo.12250 PG 7 WC Zoology SC Zoology GA CS6WW UT WOS:000362225100003 ER PT J AU Koh, C Canini, L Dahari, H Zhao, XC Uprichard, SL Haynes-Williams, V Winters, MA Subramanya, G Cooper, SL Pinto, P Wolff, EF Bishop, R Han, MAT Cotler, SJ Kleiner, DE Keskin, O Idilman, R Yurdaydin, C Glenn, JS Heller, T AF Koh, Christopher Canini, Laetitia Dahari, Hare Zhao, Xiongce Uprichard, Susan L. Haynes-Williams, Vanessa Winters, Mark A. Subramanya, Gitanjali Cooper, Stewart L. Pinto, Peter Wolff, Erin F. Bishop, Rachel Han, Ma Ai Thanda Cotler, Scott J. Kleiner, David E. Keskin, Onur Idilman, Ramazan Yurdaydin, Cihan Glenn, Jeffrey S. Heller, Theo TI Oral prenylation inhibition with lonafarnib in chronic hepatitis D infection: a proof-of-concept randomised, double-blind, placebo-controlled phase 2A trial SO LANCET INFECTIOUS DISEASES LA English DT Article ID CHRONIC DELTA-HEPATITIS; MYELODYSPLASTIC SYNDROME; B VIRUS; INTERFERON; PREVALENCE; LEUKEMIA; EFFICACY; ANTIBODY; CARRIERS; THERAPY AB Background Therapies for chronic hepatitis delta virus (HDV) infection are unsatisfactory. Prenylation is essential for HDV and inhibition abrogates HDV production in experimental models. In a proof-of-concept study, we aimed to assess the effect on HDV RNA levels, safety, and tolerability of the prenylation inhibitor lonafarnib in patients with chronic delta hepatitis.' Methods In this phase 2A double-blind, randomised, placebo-controlled study, patients aged 18 years or older with chronic HDV infection were randomly assigned (3:1 in group land 2:1 in group 2) to receive lonafarnib 100 mg (group 1) or lonafarnib 200 mg (group 2) twice daily for 28 days with 6 months' follow-up. Participants were randomised by random-number tables blocked in groups of four without stratification. Both groups enrolled six treatment participants and two placebo participants. Group 1 placebo patients received open-label lonafarnib as group 2 participants. The primary therapeutic endpoint was a decrease in HDV RNA viral titre in serum and the primary safety endpoint was the ability to tolerate the drug at the prescribed dose for the full 4-week duration, defined as drug discontinuation due to intolerance or grade 3/4 adverse events. This trial is registered with ClinicalTrials.gov, number NCT01495585. Findings Between Jan 19, 2012, and April 28, 2014,14 patients were enrolled, of whom eight were assigned to group 1 and six were assigned to group 2. At day 28, compared with placebo, mean log HDV RNA declines from baseline were 0.73 log IU/mL in group 1 (95% CI 0.17-1.31; p=0.03) and -1.54 log IU/mL in group 2 (1-21-1.93; p<0.0001). Lonafarnib serum concentrations correlated with HDV RNA change (r(2)=0.78, p<0.0001). Model fits show that hepatitis B surface antigen (HBsAg) remained stable after a short pharmacological delay (0.75 days [SE 0.24]), lonafarnib effectiveness in blocking HDV production was greater in group 2 than in group 1 (0.952 [SE 0.06] vs 0.739 [0.05], p<0.001), and the HDV half-life was 1-62 days (0.07). There was no evidence of virological resistance. Adverse events were mainly mild to moderate with group 1 patients experiencing diarrhoea in three patients (50%) and nausea in two patients (33%) and in group 2 with all patients (100%) experiencing nausea, diarrhoea, abdominal bloating, and weight loss greater than 2 kg (mean of 4 kg). No treatment discontinuations occurred in any treatment groups. Interpretation Treatment of chronic HDV with lonafarnib significantly reduces virus levels. The decline in virus levels significantly correlated with serum drug levels, providing further evidence for the efficacy of prenylation inhibition in chronic HDV. C1 [Koh, Christopher; Haynes-Williams, Vanessa; Han, Ma Ai Thanda; Heller, Theo] NIDDKD, Translat Hepatol Unit, Liver Dis Branch, NIH, Bethesda, MD 20892 USA. [Zhao, Xiongce] NIDDKD, Off Director, NIH, Bethesda, MD 20892 USA. [Canini, Laetitia; Dahari, Hare; Uprichard, Susan L.; Subramanya, Gitanjali; Cotler, Scott J.] Loyola Univ, Med Ctr, Program Expt & Theoret Modeling, Div Hepatol, Maywood, IL 60153 USA. [Canini, Laetitia] Univ Edinburgh, Ctr Immun Infect & Evolut, Edinburgh, Midlothian, Scotland. [Dahari, Hare] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Los Alamos, NM USA. [Winters, Mark A.; Glenn, Jeffrey S.] Stanford Sch Med, Dept Med, Div Gastroenterol & Hepatol, Stanford, CA USA. [Winters, Mark A.; Glenn, Jeffrey S.] Stanford Sch Med, Dept Microbiol & Immunol, Stanford, CA USA. [Cooper, Stewart L.] Calif Pacific Med Ctr, Div Hepatol, San Francisco, CA USA. [Pinto, Peter] NCI, Urol Oncol Branch, NIH, Bethesda, MD 20892 USA. [Kleiner, David E.] NCI, Pathol Lab, NIH, Bethesda, MD 20892 USA. [Wolff, Erin F.] NICHHD, Unit Reprod & Regenerat Med, NIH, Bethesda, MD 20892 USA. [Bishop, Rachel] NEI, Consult Serv Sect, NIH, Bethesda, MD 20892 USA. [Keskin, Onur; Idilman, Ramazan; Yurdaydin, Cihan] Ankara Univ, Sch Med, Dept Gastroenterol, TR-06100 Ankara, Turkey. RP Koh, C (reprint author), NIDDKD, Translat Hepatol Unit, Liver Dis Branch, NIH, Bethesda, MD 20892 USA. EM Christopher.Koh@nih.gov; TheoH@intra.niddk.nih.gov FU National Institute of Diabetes and Digestive and Kidney Diseases; National Cancer Institute, National Institutes of Health; Eiger Biopharmaceuticals Inc. FX National Institute of Diabetes and Digestive and Kidney Diseases and National Cancer Institute, National Institutes of Health, and Eiger Biopharmaceuticals Inc. NR 27 TC 23 Z9 23 U1 2 U2 7 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1473-3099 EI 1474-4457 J9 LANCET INFECT DIS JI Lancet Infect. Dis. PD OCT PY 2015 VL 15 IS 10 BP 1167 EP 1174 DI 10.1016/S1473-3099(15)00074-2 PG 8 WC Infectious Diseases SC Infectious Diseases GA CS1UQ UT WOS:000361854300027 PM 26189433 ER PT J AU Khan, SM Molloy, JE AF Khan, Shahid M. Molloy, Justin E. TI SELF-ORGANIZATION Two's company, three's a crowd SO NATURE PHYSICS LA English DT News Item ID ACTIN-FILAMENTS; MICROTUBULES; MYOSIN; MOTORS C1 [Khan, Shahid M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Biol Consortium, Berkeley, CA 94720 USA. [Molloy, Justin E.] Natl Inst Med Res, Mill Hill Lab, London NW7 1AA, England. RP Molloy, JE (reprint author), Natl Inst Med Res, Mill Hill Lab, Mill Hill, London NW7 1AA, England. EM justin.molloy@crick.ac.uk FU The Francis Crick Institute [10119] NR 8 TC 0 Z9 0 U1 2 U2 14 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. 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CA ALICE Collaboration TI Precision measurement of the mass difference between light nuclei and anti-nuclei SO NATURE PHYSICS LA English DT Article ID SPECTROSCOPY; ANTIHYDROGEN; ANTIPROTON; ELECTRON AB The measurement of the mass differences for systems bound by the strong force has reached a very high precision with protons and anti-protons(1,2). The extension of such measurement from (anti-)baryons to (anti-) nuclei allows one to probe any difference in the interactions between nucleons and anti-nucleons encoded in the (anti-) nuclei masses. This force is a remnant of the underlying strong interaction among quarks and gluons and can be described by effective theories(3), but cannot yet be directly derived from quantum chromodynamics. Here we report a measurement of the difference between the ratios of the mass and charge of deuterons (d) and anti-deuterons ((d) over bar), and He-3 and (3)(He) over bar nuclei carried out with the ALICE (A Large Ion Collider Experiment)(4) detector in Pb-Pb collisions at a centre-of-mass energy per nucleon pair of 2.76 TeV. Our direct measurement of the mass-over-charge differences confirms CPT invariance to an unprecedented precision in the sector of light nuclei(5,6). This fundamental symmetry of nature, which exchanges particles with anti-particles, implies that all physics laws are the same under the simultaneous reversal of charge(s) (charge conjugation C), reflection of spatial coordinates (parity transformation P) and time inversion (T). C1 [Grigoryan, A.; Gulkanyan, H.; Papikyan, V.] Yerevan Phys Inst, AI Alikhanyan Natl Sci Lab, Yerevan 375036, Armenia. [Bello Martinez, H.; Cortes Maldonado, I.; Fernandez Tellez, A.; Martinez, M. I.; Moreno, L. A. 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S.; Norman, J.; Romita, R.] Univ Liverpool, Liverpool L69 3BX, Merseyside, England. [Castro, A. J.; Martashvili, I.; Mazer, J.; Nattrass, C.; Read, K. F.; Scott, R.; Sharma, N.; Sorensen, S.] Univ Tennessee, Knoxville, TN USA. [Vilakazi, Z.] Univ Witwatersrand, Johannesburg, South Africa. [Gunji, T.; Hamagaki, H.; Hayashi, S.; Sekiguchi, Y.; Terasaki, K.; Tsuji, T.; Yamaguchi, Y.] Univ Tokyo, Tokyo, Japan. [Bhom, J.; Chujo, T.; Esumi, S.; Inaba, M.; Kobayashi, T.; Miake, Y.; Sano, M.; Tanaka, N.; Watanabe, D.; Yokoyama, H.] Univ Tsukuba, Tsukuba, Ibaraki, Japan. [Erhardt, F.; Planinic, M.; Poljak, N.; Simatovic, G.; Utrobicic, A.] Univ Zagreb, Zagreb 41000, Croatia. [Cheshkov, C.; Cheynis, B.; Ducroux, L.; Grossiord, J. -Y.; Teyssier, B.; Tieulent, R.; Uras, A.] Univ Lyon 1, CNRS, IN2P3, IPN Lyon, F-69622 Villeurbanne, France. [Altsybeev, I.; Feofilov, G.; Kolojvari, A.; Kondratiev, V.; Kovalenko, V.; Vechernin, V.; Vinogradov, L.; Zarochentsev, A.] St Petersburg State Univ, V Fock Inst Phys, St Petersburg 199034, Russia. [Ahammed, Z.; Alam, S. N.; Basu, S.; Chattopadhyay, Subhasis; Choudhury, S.; De, S.; Dubey, A. K.; Ghosh, P.; Kar, S.; Khan, S. A.; Mitra, J.; Mohanty, B.; Muhuri, S.; Mukherjee, M.; Nayak, T. K.; Pal, S. K.; Saini, J.; Sarkar, D.; Singaraju, R.; Singha, S.; Singhal, V.; Sinha, B. C.; Viyogi, Y. P.] Ctr Variable Energy Cyclotron, Kolkata, India. [Graczykowski, L. K.; Janik, M. A.; Kisiel, A.; Oleniacz, J.; Pawlak, T.; Pluta, J.; Szymanski, M.; Zaborowska, A.; Zbroszczyk, H.] Warsaw Univ Technol, Warsaw, Poland. [Belmont, R.; Bianchin, C.; Loggins, V. R.; Pan, J.; Pruneau, C. A.; Pujahari, P.; Putschke, J.; Reed, R. J.; Saleh, M. A.; Verweij, M.; Voloshin, S. A.; Yaldo, C. G.] Wayne State Univ, Detroit, MI USA. [Barnafoeldi, G. 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RI Barnby, Lee/G-2135-2010; feofilov, grigory/A-2549-2013; Ferencei, Jozef/H-1308-2014; Adamova, Dagmar/G-9789-2014; Christensen, Christian/D-6461-2012; De Pasquale, Salvatore/B-9165-2008; Chinellato, David/D-3092-2012; Felea, Daniel/C-1885-2012; de Cuveland, Jan/H-6454-2016; Kurepin, Alexey/H-4852-2013; Jena, Deepika/P-2873-2015; Jena, Satyajit/P-2409-2015; Naru, Muhammad Umair/N-5547-2015; Zarochentsev, Andrey/J-6253-2013; Graczykowski, Lukasz/O-7522-2015; Janik, Malgorzata/O-7520-2015; Bregant, Marco/I-7663-2012; Pshenichnov, Igor/A-4063-2008; Sevcenco, Adrian/C-1832-2012; Altsybeev, Igor/K-6687-2013; Vinogradov, Leonid/K-3047-2013; Kondratiev, Valery/J-8574-2013; Vechernin, Vladimir/J-5832-2013; Nielsen, Borge S/C-3719-2015; Ferreiro, Elena/C-3797-2017; Armesto, Nestor/C-4341-2017; Martinez Hernandez, Mario Ivan/F-4083-2010; Ferretti, Alessandro/F-4856-2013; Fernandez Tellez, Arturo/E-9700-2017; Kovalenko, Vladimir/C-5709-2013; Vickovic, Linda/F-3517-2017; Rui, Rinaldo/L-1926-2015; Akindinov, Alexander/J-2674-2016; Takahashi, Jun/B-2946-2012; Nattrass, Christine/J-6752-2016; Usai, Gianluca/E-9604-2015; Cosentino, Mauro/L-2418-2014; Suaide, Alexandre/L-6239-2016; Peitzmann, Thomas/K-2206-2012; Fachbereich14, Dekanat/C-8553-2015; Martynov, Yevgen/L-3009-2015; Castillo Castellanos, Javier/G-8915-2013; Inst. of Physics, Gleb Wataghin/A-9780-2017 OI Barnby, Lee/0000-0001-7357-9904; feofilov, grigory/0000-0003-3700-8623; Christensen, Christian/0000-0002-1850-0121; De Pasquale, Salvatore/0000-0001-9236-0748; Chinellato, David/0000-0002-9982-9577; Felea, Daniel/0000-0002-3734-9439; de Cuveland, Jan/0000-0003-0455-1398; Kurepin, Alexey/0000-0002-1851-4136; Jena, Deepika/0000-0003-2112-0311; Jena, Satyajit/0000-0002-6220-6982; Naru, Muhammad Umair/0000-0001-6489-0784; Zarochentsev, Andrey/0000-0002-3502-8084; Janik, Malgorzata/0000-0002-3356-3438; Pshenichnov, Igor/0000-0003-1752-4524; Sevcenco, Adrian/0000-0002-4151-1056; Altsybeev, Igor/0000-0002-8079-7026; Vinogradov, Leonid/0000-0001-9247-6230; Kondratiev, Valery/0000-0002-0031-0741; Vechernin, Vladimir/0000-0003-1458-8055; Brucken, Jens Erik/0000-0001-6066-8756; Murray, Sean/0000-0003-0548-588X; Fernandez Tellez, Arturo/0000-0001-5092-9748; Scarlassara, Fernando/0000-0002-4663-8216; Guerzoni, Barbara/0000-0003-3187-7051; Di Bari, Domenico/0000-0002-5559-8906; Giubilato, Piero/0000-0003-4358-5355; Christiansen, Peter/0000-0001-7066-3473; Lemmon, Roy/0000-0002-1259-979X; Nielsen, Borge S/0000-0002-0091-1934; Read, Kenneth/0000-0002-3358-7667; Riggi, Francesco/0000-0002-0030-8377; Ferreiro, Elena/0000-0002-4449-2356; Armesto, Nestor/0000-0003-0940-0783; Martinez Hernandez, Mario Ivan/0000-0002-8503-3009; Ferretti, Alessandro/0000-0001-9084-5784; Fernandez Tellez, Arturo/0000-0003-0152-4220; Kovalenko, Vladimir/0000-0001-6012-6615; Vickovic, Linda/0000-0002-9820-7960; Feliciello, Alessandro/0000-0001-5823-9733; Rui, Rinaldo/0000-0002-6993-0332; Scomparin, Enrico/0000-0001-9015-9610; Virgili, Tiziano/0000-0003-0471-7052; Akindinov, Alexander/0000-0002-7388-3022; Takahashi, Jun/0000-0002-4091-1779; Nattrass, Christine/0000-0002-8768-6468; Usai, Gianluca/0000-0002-8659-8378; Cosentino, Mauro/0000-0002-7880-8611; Suaide, Alexandre/0000-0003-2847-6556; Peitzmann, Thomas/0000-0002-7116-899X; Martynov, Yevgen/0000-0003-0753-2205; Castillo Castellanos, Javier/0000-0002-5187-2779; FU State Committee of Science, Armenia; World Federation of Scientists (WFS), Armenia; Swiss Fonds Kidagan, Armenia; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq); Financiadora de Estudos e Projetos (FINEP); Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP); National Natural Science Foundation of China (NSFC); Chinese Ministry of Education (CMOE); Ministry of Science and Technology of China (MSTC); Ministry of Education and Youth of the Czech Republic; Danish Natural Science Research Council; Carlsberg Foundation; Danish National Research Foundation; European Research Council under the European Community's Seventh Framework Programme; Helsinki Institute of Physics; Academy of Finland; French CNRS-IN2P3; 'Region Pays de Loire', France; 'Region Alsace', France; 'Region Auvergne', France; CEA, France; German Bundesministerium fur Bildung, Wissenschaft, Forschung und Technologie (BMBF); Helmholtz Association; General Secretariat for Research and Technology, Ministry of Development, Greece; Hungarian Orszagos Tudomanyos Kutatasi Alappgrammok (OTKA); National Office for Research and Technology (NKTH); Department of Atomic Energy and Department of Science and Technology of the Government of India; Istituto Nazionale di Fisica Nucleare (INFN), Italy; Centro Fermi-Museo Storico della Fisica e Centro Studi e Ricerche 'Enrico Fermi', Italy; MEXT, Japan; Joint Institute for Nuclear Research, Dubna; National Research Foundation of Korea (NRF); Consejo Nacional de Cienca y Tecnologia (CONACYT), Mexico; Direccion General de Asuntos del Personal Academico (DGAPA), Mexico; Amerique Latine Formation academique European Commission (ALFA-EC); EPLANET Program (European Particle Physics Latin American Network) Stichting voor Fundamenteel Onderzoek der Materie (FOM), Netherlands; Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO), Netherlands; Research Council of Norway (NFR); National Science Centre, Poland; Ministry of National Education/Institute for Atomic Physics; Consiliul Naional al Cercetrii tiinifice-Executive Agency for Higher Education Research Development and Innovation Funding (CNCS-UEFISCDI)-Romania; Ministry of Education and Science of Russian Federation; Russian Academy of Sciences; Russian Federal Agency of Atomic Energy; Russian Federal Agency for Science and Innovations; Russian Foundation for Basic Research; Ministry of Education of Slovakia; Department of Science and Technology, South Africa; Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT); E-Infrastructure shared between Europe and Latin America (EELA); Ministerio de Economia y Competitividad (MINECO) of Spain; Xunta de Galicia (Conselleria de Educacion); Centro de Aplicaciones Tecnolgicas y Desarrollo Nuclear (CEADEN); Cubaenergia; Cuba; IAEA (International Atomic Energy Agency); Swedish Research Council (VR); Knut AMP; AliceWallenberg Foundation (KAW); Ukraine Ministry of Education and Science; United Kingdom Science and Technology Facilities Council (STFC); United States Department of Energy; United States National Science Foundation; State of Texas; State of Ohio; Ministry of Science, Education and Sports of Croatia, Croatia; Unity through Knowledge Fund, Croatia; Council of Scientific and Industrial Research (CSIR), New Delhi, India FX The ALICE Collaboration would like to thank all its engineers and technicians for their invaluable contributions to the construction of the experiment and the CERN accelerator teams for the outstanding performance of the LHC complex. The ALICE Collaboration gratefully acknowledges the resources and support provided by all Grid centres and the Worldwide LHC Computing Grid (WLCG) collaboration.; r The ALICE Collaboration acknowledges the following funding agencies for their support in building and running the ALICE detector: State Committee of Science, World Federation of Scientists (WFS) and Swiss Fonds Kidagan, Armenia; Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq), Financiadora de Estudos e Projetos (FINEP), Fundacao de Amparo a Pesquisa do Estado de Sao Paulo (FAPESP); National Natural Science Foundation of China (NSFC), the Chinese Ministry of Education (CMOE) and the Ministry of Science and Technology of China (MSTC); Ministry of Education and Youth of the Czech Republic; Danish Natural Science Research Council, the Carlsberg Foundation and the Danish National Research Foundation; The European Research Council under the European Community's Seventh Framework Programme; Helsinki Institute of Physics and the Academy of Finland; French CNRS-IN2P3, the 'Region Pays de Loire', 'Region Alsace', 'Region Auvergne' and CEA, France; German Bundesministerium fur Bildung, Wissenschaft, Forschung und Technologie (BMBF) and the Helmholtz Association; General Secretariat for Research and Technology, Ministry of Development, Greece; Hungarian Orszagos Tudomanyos Kutatasi Alappgrammok (OTKA) and National Office for Research and Technology (NKTH); Department of Atomic Energy and Department of Science and Technology of the Government of India; Istituto Nazionale di Fisica Nucleare (INFN) and Centro Fermi-Museo Storico della Fisica e Centro Studi e Ricerche 'Enrico Fermi', Italy; MEXT Grant-in-Aid for Specially Promoted Research, Japan; Joint Institute for Nuclear Research, Dubna; National Research Foundation of Korea (NRF); Consejo Nacional de Cienca y Tecnologia (CONACYT), Direccion General de Asuntos del Personal Academico (DGAPA), Mexico; Amerique Latine Formation academique European Commission (ALFA-EC) and the EPLANET Program (European Particle Physics Latin American Network) Stichting voor Fundamenteel Onderzoek der Materie (FOM) and the Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO), Netherlands; Research Council of Norway (NFR); National Science Centre, Poland; Ministry of National Education/Institute for Atomic Physics and Consiliul Naional al Cercetrii tiinifice-Executive Agency for Higher Education Research Development and Innovation Funding (CNCS-UEFISCDI)-Romania; Ministry of Education and Science of Russian Federation, Russian Academy of Sciences, Russian Federal Agency of Atomic Energy, Russian Federal Agency for Science and Innovations and The Russian Foundation for Basic Research; Ministry of Education of Slovakia; Department of Science and Technology, South Africa; Centro de Investigaciones Energeticas, Medioambientales y Tecnologicas (CIEMAT), E-Infrastructure shared between Europe and Latin America (EELA), Ministerio de Economia y Competitividad (MINECO) of Spain, Xunta de Galicia (Conselleria de Educacion), Centro de Aplicaciones Tecnolgicas y Desarrollo Nuclear (CEADEN), Cubaenergia, Cuba, and IAEA (International Atomic Energy Agency); Swedish Research Council (VR) and Knut & AliceWallenberg Foundation (KAW); Ukraine Ministry of Education and Science; United Kingdom Science and Technology Facilities Council (STFC); The United States Department of Energy, the United States National Science Foundation, the State of Texas, and the State of Ohio; Ministry of Science, Education and Sports of Croatia and Unity through Knowledge Fund, Croatia; Council of Scientific and Industrial Research (CSIR), New Delhi, India. NR 30 TC 6 Z9 6 U1 9 U2 88 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD OCT PY 2015 VL 11 IS 10 BP 811 EP 814 DI 10.1038/NPHYS3432 PG 4 WC Physics, Multidisciplinary SC Physics GA CS6KX UT WOS:000362188600013 ER PT J AU Yang, LY Sinitsyn, NA Chen, WB Yuan, JT Zhang, J Lou, J Crooker, SA AF Yang, Luyi Sinitsyn, Nikolai A. Chen, Weibing Yuan, Jiangtan Zhang, Jing Lou, Jun Crooker, Scott A. TI Long-lived nanosecond spin relaxation and spin coherence of electrons in monolayer MoS2 and WS2 SO NATURE PHYSICS LA English DT Article AB The recently discovered monolayer transition metal dichalcogenides (TMDCs) provide a fertile playground to explore new coupled spin-valley physics(1-3). Although robust spin and valley degrees of freedom are inferred from polarized photoluminescence (PL) experiments(4-8), PL timescales are necessarily constrained by short-lived (3-100 ps) electron-hole recombination(9,10). Direct probes of spin/valley polarization dynamics of resident carriers in electron (or hole)-doped TMDCs, which may persist long after recombination ceases, are at an early stage(11-13). Here we directly measure the coupled spin-valley dynamics in electron-doped MoS2 and WS2 monolayers using optical Kerr spectroscopy, and reveal very long electron spin lifetimes, exceeding 3 ns at 5 K (two to three orders of magnitude longer than typical exciton recombination times). In contrast with conventional III-V or II-VI semiconductors, spin relaxation accelerates rapidly in small transverse magnetic fields. Supported by a model of coupled spin-valley dynamics, these results indicate a novel mechanism of itinerant electron spin dephasing in the rapidly fluctuating internal spin-orbit field in TMDCs, driven by fast inter-valley scattering. Additionally, a long-lived spin coherence is observed at lower energies, commensurate with localized states. These studies provide insight into the physics underpinning spin and valley dynamics of resident electrons in atomically thin TMDCs. C1 [Yang, Luyi; Crooker, Scott A.] Natl High Magnet Field Lab, Los Alamos, NM 87545 USA. [Sinitsyn, Nikolai A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Chen, Weibing; Yuan, Jiangtan; Zhang, Jing; Lou, Jun] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. RP Crooker, SA (reprint author), Natl High Magnet Field Lab, Los Alamos, NM 87545 USA. EM crooker@lanl.gov FU Los Alamos LDRD programme; NSF [DMR-1157490]; State of Florida; AFOSR [FA9550-14-1-0268]; Welch Foundation [C1716] FX We gratefully acknowledge D. L. Smith and H. Dery for helpful discussions, and W. D. Rice for laser expertise. This work was supported by the Los Alamos LDRD programme. These optical studies were performed at the National High Magnetic Field Laboratory, which is supported by NSF DMR-1157490 and the State of Florida. We also acknowledge the support from AFOSR (grant FA9550-14-1-0268) and the Welch Foundation (grant C1716). NR 30 TC 38 Z9 38 U1 20 U2 114 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD OCT PY 2015 VL 11 IS 10 BP 830 EP U187 DI 10.1038/NPHYS3419 PG 6 WC Physics, Multidisciplinary SC Physics GA CS6KX UT WOS:000362188600017 ER PT J AU Feng, YJ van Wezel, J Wang, JY Flicker, F Silevitch, DM Littlewood, PB Rosenbaum, TF AF Feng, Yejun van Wezel, Jasper Wang, Jiyang Flicker, Felix Silevitch, D. M. Littlewood, P. B. Rosenbaum, T. F. TI Itinerant density wave instabilities at classical and quantum critical points SO NATURE PHYSICS LA English DT Article ID X-RAY-SCATTERING; PHASE-TRANSITION; HIGH-PRESSURE; ELECTRIC-FIELD; FERMI-SURFACE; CHARGE; NBSE3; SUPERCONDUCTIVITY; FLUCTUATIONS; 2H-TASE2 AB Charge ordering in metals is a fundamental instability of the electron sea, occurring in a host of materials and often linked to other collective ground states such as superconductivity. What is difficult to parse, however, is whether the charge order originates among the itinerant electrons or whether it arises from the ionic lattice. Here we employ high-resolution X-ray diffraction, combined with high-pressure and low-temperature techniques and theoretical modelling, to trace the evolution of the ordering wavevector Q in charge and spin density wave systems at the approach to both thermal and quantum phase transitions. The non-monotonic behaviour of Q with pressure and the limiting sinusoidal form of the density wave point to the dominant role of the itinerant instability in the vicinity of the critical points, with little influence from the lattice. Fluctuations rather than disorder seem to disrupt coherence. C1 [Feng, Yejun] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Feng, Yejun; Wang, Jiyang; Silevitch, D. M.; Littlewood, P. B.; Rosenbaum, T. F.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Feng, Yejun; Wang, Jiyang; Silevitch, D. M.; Littlewood, P. B.; Rosenbaum, T. F.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [van Wezel, Jasper] Univ Amsterdam, Inst Theoret Phys, NL-1090 GL Amsterdam, Netherlands. [Flicker, Felix] Univ Bristol, HH Wills Phys Lab, Bristol BS8 1TL, Avon, England. [Littlewood, P. B.] Argonne Natl Lab, Phys Sci & Engn, Argonne, IL 60439 USA. [Rosenbaum, T. F.] CALTECH, Div Phys Math & Astron, Pasadena, CA 91125 USA. RP Feng, YJ (reprint author), Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. EM yejun@anl.gov; tfr@caltech.edu RI Littlewood, Peter/B-7746-2008; Feng, Yejun/A-5417-2009; OI Feng, Yejun/0000-0003-3667-056X; Flicker, Felix/0000-0002-8362-1384 FU National Science Foundation [1206519]; US Department of Energy Basic Energy Sciences [NEAC02-06CH11357]; VIDI grant - Netherlands Organization for Scientific Research (NWO) FX We are grateful for stimulating discussions with R. Jaramillo, C. V. Parker and M. R. Norman, and for NbSe2 samples provided by Y. Liu and Z.-A. Xu. The work at the University of Chicago was supported by National Science Foundation Grant No. 1206519. The work at the Advanced Photon Source of Argonne National Laboratory was supported by the US Department of Energy Basic Energy Sciences under Contract No. NEAC02-06CH11357. J.v.W. acknowledges support from a VIDI grant financed by the Netherlands Organization for Scientific Research (NWO). NR 52 TC 5 Z9 5 U1 4 U2 32 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1745-2473 EI 1745-2481 J9 NAT PHYS JI Nat. Phys. PD OCT PY 2015 VL 11 IS 10 BP 865 EP U106 DI 10.1038/NPHYS3416 PG 8 WC Physics, Multidisciplinary SC Physics GA CS6KX UT WOS:000362188600024 ER PT J AU Grant, RE Rashti, MJ Balaji, P Afsahi, A AF Grant, Ryan E. Rashti, Mohammad J. Balaji, Pavan Afsahi, Ahmad TI Scalable connectionless RDMA over unreliable datagrams SO PARALLEL COMPUTING LA English DT Article DE iWARP; RDMA; Datagrams; Unreliable network transport; Ethernet; Datacenter AB The overhead imposed by connection-based protocols for high-performance computing (HPC) systems can be detrimental to system resource usage and performance. This paper demonstrates for the first time a unified send/recv and Remote Direct Memory Access (RDMA) Write over datagrams design for RDMA-capable network adapters. We previously designed the first and only unreliable datagram RDMA model, RDMA Write-Record, and demonstrated its superior performance over connection-based RDMA. RDMA Write-Record can be applied to several RDMA capable networks, such as iWARP and InfiniBand (which does not support unreliable RDMA Writes). iWARP is a state-of-the-art, high-speed, connection-based RDMA networking technology for both local and wide-area Ethernet networks. iWARP is used as the platform to demonstrate our unreliable RDMA operation design for both channel and memory semantics. We previously outlined the requirements for extending iWARP to operate over datagrams. Here we extend our work on commercial datacenter applications by providing broadcast support for send/recv. In order to study the scalability of datagram-iWARP, we added Message Passing Interface support for RDMA Write-Record to investigate the scalability of HPC-based scientific applications for both send/recv and RDMA Write-Record. The results show that both models outperform their connection-based alternatives, providing superior performance and scalability in a software prototype. (C) 2015 Elsevier B.V. All rights reserved. C1 [Grant, Ryan E.; Rashti, Mohammad J.; Afsahi, Ahmad] Queens Univ, Dept Elect & Comp Engn, Kingston, ON K7L 3N6, Canada. [Balaji, Pavan] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. RP Grant, RE (reprint author), Sandia Natl Labs, Scalable Syst Software Dept, POB 5800, Albuquerque, NM 87185 USA. EM regrant@sandia.gov; mohammad.rashti@queensu.ca; balaji@mcs.anl.gov; ahmad.afsahi@queensu.ca FU Natural Sciences and Engineering Research Council of Canada [RGPIN/238964-2011]; Canada Foundation for Innovation; Ontario Innovation Trust [7154]; U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research [DE-AC02-06CH11357]; National Science Foundation [0702182] FX This work was supported in part by the Natural Sciences and Engineering Research Council of Canada grant #RGPIN/238964-2011; Canada Foundation for Innovation and Ontario Innovation Trust grant #7154; U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research, under contract DE-AC02-06CH11357; and the National Science Foundation grant #0702182. NR 39 TC 0 Z9 0 U1 1 U2 4 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 OCT PY 2015 VL 48 BP 15 EP 39 DI 10.1016/j.parco.2015.03.009 PG 25 WC Computer Science, Theory & Methods SC Computer Science GA CS4PI UT WOS:000362057600002 ER PT J AU Bisset, RN Wang, WL Ticknor, C Carretero-Gonzalez, R Frantzeskakis, DJ Collins, LA Kevrekidis, PG AF Bisset, R. N. Wang, Wenlong Ticknor, C. Carretero-Gonzalez, R. Frantzeskakis, D. J. Collins, L. A. Kevrekidis, P. G. TI Bifurcation and stability of single and multiple vortex rings in three-dimensional Bose-Einstein condensates SO PHYSICAL REVIEW A LA English DT Article ID DARK SOLITONS; MONOPOLES; MOTIONS; OPTICS; LIMIT; FIELD AB In the present work, we investigate how single- and multi-vortex-ring states can emerge from a planar dark soliton in three-dimensional (3D) Bose-Einstein condensates (confined in isotropic or anisotropic traps) through bifurcations. We characterize such bifurcations quantitatively using a Galerkin-type approach and find good qualitative and quantitative agreement with our Bogoliubov-de Gennes (BdG) analysis. We also systematically characterize the BdG spectrum of the dark solitons, using perturbation theory, and obtain a quantitative match with our 3D BdG numerical calculations. We then turn our attention to the emergence of single-and multi-vortex-ring states. We systematically capture these as stationary states of the system and quantify their BdG spectra numerically. We find that although the vortex ring may be unstable when bifurcating, its instabilities weaken and may even eventually disappear for sufficiently large chemical potentials and suitable trap settings. For instance, we demonstrate the stability of the vortex ring for an isotropic trap in the large-chemical-potential regime. C1 [Bisset, R. N.; Kevrekidis, P. G.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Bisset, R. N.; Ticknor, C.; Collins, L. A.; Kevrekidis, P. G.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Wang, Wenlong] Univ Massachusetts, Dept Phys, Amherst, MA 01003 USA. [Carretero-Gonzalez, R.] San Diego State Univ, Nonlinear Dynam Syst Grp, Computat Sci Res Ctr, San Diego, CA 92182 USA. [Carretero-Gonzalez, R.] San Diego State Univ, Dept Math & Stat, San Diego, CA 92182 USA. [Frantzeskakis, D. J.] Univ Athens, Dept Phys, Athens 15784, Greece. [Kevrekidis, P. G.] Univ Massachusetts, Dept Math & Stat, Amherst, MA 01003 USA. RP Bisset, RN (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. EM rnbisset@gmail.com; kevrekid@math.umass.edu RI Ticknor, Christopher/B-8651-2014; Bisset, Russell/H-1750-2012; OI Ticknor, Christopher/0000-0001-9972-4524 FU National Science Foundation (NSF) [DMR-1208046, DMS-1312856, DMS-1309035]; US-AFOSR [FA950-12-1-0332]; ERC; Marie Curie Actions, People, International Research Staff Exchange Schem [IRSES-605096]; US Department of Energy (DOE); Special Account for Research Grants of the University of Athens; Los Alamos National Laboratory; NNSA of the US DOE [DE-AC52-06NA25396] FX R.N.B. would like to thank D. Baillie and R. M. Wilson for useful discussions. W.W. acknowledges support from the National Science Foundation (NSF; Grant No. DMR-1208046). P.G.K. gratefully acknowledges the support of NSF Grant No. DMS-1312856, as well as of the US-AFOSR under Grant No. FA950-12-1-0332 and the ERC under FP7, Marie Curie Actions, People, International Research Staff Exchange Scheme (IRSES-605096), and insightful discussions with Prof. Ionut Danaila. P.G.K.'s work at Los Alamos was supported in part by the US Department of Energy (DOE). R.C.G. gratefully acknowledges the support of NSF Grant No. DMS-1309035. The work of D.J.F. was partially supported by the Special Account for Research Grants of the University of Athens. This work was performed under the auspices of the Los Alamos National Laboratory, which is operated by LANS, LLC, for the NNSA of the US DOE under Contract No. DE-AC52-06NA25396. NR 58 TC 4 Z9 4 U1 3 U2 17 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2469-9926 EI 2469-9934 J9 PHYS REV A JI Phys. Rev. A PD OCT 1 PY 2015 VL 92 IS 4 AR 043601 DI 10.1103/PhysRevA.92.043601 PG 13 WC Optics; Physics, Atomic, Molecular & Chemical SC Optics; Physics GA CS4XK UT WOS:000362079400005 ER PT J AU Handunkanda, SU Curry, EB Voronov, V Said, AH Guzman-Verri, GG Brierley, RT Littlewood, PB Hancock, JN AF Handunkanda, Sahan U. Curry, Erin B. Voronov, Vladimir Said, Ayman H. Guzman-Verri, Gian G. Brierley, Richard T. Littlewood, Peter B. Hancock, Jason N. TI Large isotropic negative thermal expansion above a structural quantum phase transition SO PHYSICAL REVIEW B LA English DT Article ID SCF3 CRYSTAL; CUBIC SCF3; DYNAMICS; SCATTERING; SRTIO3 AB Perovskite structured materials contain myriad tunable ordered phases of electronic and magnetic origin with proven technological importance and strong promise for a variety of energy solutions. An always-contributing influence beneath these cooperative and competing interactions is the lattice, whose physics may be obscured in complex perovskites by the many coupled degrees of freedom, which makes these systems interesting. Here, we report signatures of an approach to a quantum phase transition very near the ground state of the nonmagnetic, ionic insulating, simple cubic perovskite material ScF3, and show that its physical properties are strongly effected as much as 100 K above the putative transition. Spatial and temporal correlations in the high-symmetry cubic phase determined using energy- and momentum-resolved inelastic x-ray scattering as well as x-ray diffraction reveal that soft mode, central peak, and thermal expansion phenomena are all strongly influenced by the transition. C1 [Handunkanda, Sahan U.; Curry, Erin B.; Hancock, Jason N.] Univ Connecticut, Dept Phys, Storrs, CT 06269 USA. [Handunkanda, Sahan U.; Curry, Erin B.; Hancock, Jason N.] Univ Connecticut, Inst Mat Sci, Storrs, CT 06269 USA. [Voronov, Vladimir] LV Kirenskii Inst Phys, Krasnoyarsk 660036, Russia. [Said, Ayman H.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Guzman-Verri, Gian G.] Univ Costa Rica, Ctr Invest Ciencia & Ingn Mat, San Jose 2060, Costa Rica. [Guzman-Verri, Gian G.] Univ Costa Rica, Escuela Fis, San Jose 2060, Costa Rica. [Guzman-Verri, Gian G.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60349 USA. [Brierley, Richard T.] Yale Univ, Dept Phys, New Haven, CT 06520 USA. [Littlewood, Peter B.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Littlewood, Peter B.] Argonne Natl Lab, Argonne, IL 60349 USA. RP Hancock, JN (reprint author), Univ Connecticut, Dept Phys, Storrs, CT 06269 USA. EM jason.hancock@uconn.edu RI Littlewood, Peter/B-7746-2008; Guzman-Verri, G/H-6031-2011 FU National Science Foundation [DMR-1506825]; Vicerrectoria de Investigacion [816-B5-220]; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Yale Prize Postdoctoral Fellowship; NSF [DMR-0115852] FX The authors also acknowledge the valuable conversations with Joe Budnick and Gabe Aeppli. Work at the University of Connecticut is supported by National Science Foundation Award No. DMR-1506825. Work at the University of Costa Rica is supported by Vicerrectoria de Investigacion under Project No. 816-B5-220, and work at Argonne National Laboratory is supported by the US Department of Energy, Office of Basic Energy Sciences under Contract No. DE-AC02-06CH11357. R.T.B. acknowledges support from the Yale Prize Postdoctoral Fellowship. The construction of HERIX was partially supported by the NSF under Grant No. DMR-0115852. NR 35 TC 9 Z9 9 U1 5 U2 45 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 1098-0121 EI 1550-235X J9 PHYS REV B JI Phys. Rev. B PD OCT 1 PY 2015 VL 92 IS 13 AR 134101 DI 10.1103/PhysRevB.92.134101 PG 6 WC Physics, Condensed Matter SC Physics GA CS4YL UT WOS:000362082200001 ER PT J AU Lindsay, L Parker, DS AF Lindsay, L. Parker, D. S. TI Calculated transport properties of CdO: Thermal conductivity and thermoelectric power factor SO PHYSICAL REVIEW B LA English DT Article ID P-TYPE ZNO; MOLECULAR-BEAM EPITAXY; ELECTRONIC-STRUCTURE; THIN-FILMS; PHONONS; APPROXIMATION; SCATTERING; EQUATION AB We present first-principles calculations of the thermal and electronic transport properties of the oxide semiconductor CdO. In particular, we find from theory that the accepted thermal conductivity k value of 0.7 Wm(-1) K-1 is approximately one order of magnitude too small; our calculations of k of CdO are in good agreement with recent measurements. We also find that alloying of MgO with CdO is an effective means to reduce the lattice contribution to k, despite MgO having a much larger thermal conductivity. We further consider the electronic structure of CdO in relation to thermoelectric performance, finding that large thermoelectric power factors may occur if the material can be heavily doped p type. This work develops insight into the nature of thermal and electronic transport in an important oxide semiconductor. C1 [Lindsay, L.; Parker, D. S.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Lindsay, L (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RI Lindsay, Lucas/C-9221-2012 OI Lindsay, Lucas/0000-0001-9645-7993 FU U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division; National Energy Research Scientific Computing Center (NERSC); Office of Science of the U. S. Department of Energy [DE-AC02-05CH11231]; U.S. DOE, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program FX L.L. acknowledges support from the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division and 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. D.P. was supported by the U.S. DOE, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, Propulsion Materials Program. NR 62 TC 5 Z9 5 U1 7 U2 43 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 OCT 1 PY 2015 VL 92 IS 14 AR 144301 DI 10.1103/PhysRevB.92.144301 PG 6 WC Physics, Condensed Matter SC Physics GA CS4ZD UT WOS:000362084000003 ER PT J AU Chen, CY Dev, PSB Soni, A AF Chen, Chien-Yi Dev, P. S. Bhupal Soni, Amarjit TI Two-component flux explanation for the high energy neutrino events at IceCube SO PHYSICAL REVIEW D LA English DT Article ID COSMIC-RAY EMISSION; GAMMA-RAY; PERTURBATION-THEORY; SPECTRAL CUTOFF; POINT SOURCES; PEV; ANTINEUTRINOS; SCATTERING; GALAXIES; SEARCHES AB Understanding the spectral and flavor composition of the astrophysical neutrino flux responsible for the recently observed ultrahigh-energy events at IceCube is of great importance for both astrophysics and particle physics. We perform a statistical likelihood analysis to the three-year IceCube data and derive the allowed range of the spectral index and flux normalization for various well-motivated physical flavor compositions at the source. While most of the existing analyses so far assume the flavor composition of the neutrinos at an astrophysical source to be (1:2:0), it seems rather unnatural to assume only one type of source, once we recognize the possibility of at least two physical sources. Bearing this in mind, we entertain the possibility of a two-component source for the analysis of IceCube data. It appears that our two-component hypothesis explains some key features of the data better than a single-component scenario; i.e. it addresses the apparent energy gap between 400 TeV and about 1 PeV and easily accommodates the observed track-to-shower ratio. Given the extreme importance of the flavor composition for the correct interpretation of the underlying astrophysical processes as well as for the ramification for particle physics, this two-component flux should be tested as more data is accumulated. C1 [Chen, Chien-Yi; Soni, Amarjit] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. [Dev, P. S. Bhupal] Univ Manchester, Sch Phys & Astron, Consortium Fundamental Phys, Manchester M13 9PL, Lancs, England. RP Chen, CY (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA. OI Dev, Bhupal/0000-0003-4655-2866 FU Lancaster-Manchester-Sheffield Consortium for Fundamental Physics under STFC [ST/L000520/1]; U.S. Department of Energy [DE-AC02-98CH10886] FX We thank Alex Kusenko, Kohta Murase and Sergio Palomares-Ruiz for helpful comments and discussions. The work of P. S. B. D. is supported by the Lancaster-Manchester-Sheffield Consortium for Fundamental Physics under STFC Grant No. ST/L000520/1. The work of C.-Y. C. and A. S. is supported in part by the U.S. Department of Energy under Grant No. DE-AC02-98CH10886. P. S. B. D. acknowledges the local hospitality at BNL, where part of this work was done. NR 118 TC 16 Z9 16 U1 0 U2 4 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 OCT 1 PY 2015 VL 92 IS 7 AR 073001 DI 10.1103/PhysRevD.92.073001 PG 10 WC Astronomy & Astrophysics; Physics, Particles & Fields SC Astronomy & Astrophysics; Physics GA CS5BC UT WOS:000362089400001 ER PT J AU Kevrekidis, PG Cuevas-Maraver, J Saxena, A Cooper, F Khare, A AF Kevrekidis, Panayotis G. Cuevas-Maraver, Jesus Saxena, Avadh Cooper, Fred Khare, Avinash TI Interplay between parity-time symmetry, supersymmetry, and nonlinearity: An analytically tractable case example SO PHYSICAL REVIEW E LA English DT Article ID NON-HERMITIAN HAMILTONIANS; QUANTUM-MECHANICS; REAL EIGENVALUES; POTENTIALS; SOLITONS AB In the present work, we combine the notion of parity-time (PT) symmetry with that of supersymmetry (SUSY) for a prototypical case example with a complex potential that is related by SUSY to the so-called Poschl-Teller potential which is real. Not only are we able to identify and numerically confirm the eigenvalues of the relevant problem, but we also show that the corresponding nonlinear problem, in the presence of an arbitrary power-law nonlinearity, has an exact bright soliton solution that can be analytically identified and has intriguing stability properties, such as an oscillatory instability, which is absent for the corresponding solution of the regular nonlinear Schrodinger equation with arbitrary power-law nonlinearity. The spectral properties and dynamical implications of this instability are examined. We believe that these findings may pave the way toward initiating a fruitful interplay between the notions of PT symmetry, supersymmetric partner potentials, and nonlinear interactions. C1 [Kevrekidis, Panayotis G.] Univ Massachusetts, Dept Math & Stat, Amherst, MA 01003 USA. [Kevrekidis, Panayotis G.; Saxena, Avadh; Cooper, Fred] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA. [Kevrekidis, Panayotis G.; Saxena, Avadh; Cooper, Fred] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Cuevas-Maraver, Jesus] Univ Seville, Escuela Politecn Super, Dept Fis Aplicada 1, Grp Fis Lineal, Seville 41011, Spain. [Cuevas-Maraver, Jesus] IMUS, Seville 41012, Spain. [Cooper, Fred] Santa Fe Inst, Santa Fe, NM 87501 USA. [Khare, Avinash] Savitribai Phule Pune Univ, Dept Phys, Pune 411007, Maharashtra, India. RP Kevrekidis, PG (reprint author), Univ Massachusetts, Dept Math & Stat, Amherst, MA 01003 USA. EM kevrekid@math.umass.edu RI Cuevas-Maraver, Jesus/A-1255-2008 OI Cuevas-Maraver, Jesus/0000-0002-7162-5759 FU US Department of Energy; Indian National Science Academy (INSA); Binational Science Foundation [2010239]; ERC under FP7, Marie Curie Actions, People, International Research Staff Exchange Scheme [IRSES-605096]; [NSF-DMS-1312856] FX This work was supported in part by the US Department of Energy. A.K. wishes to thank the Indian National Science Academy (INSA) for financial support at Pune University. P.G.K. gratefully acknowledges support from NSF-DMS-1312856, the Binational Science Foundation under Grant No. 2010239, and the ERC under FP7, Marie Curie Actions, People, International Research Staff Exchange Scheme (IRSES-605096). NR 41 TC 6 Z9 6 U1 1 U2 5 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 1539-3755 EI 1550-2376 J9 PHYS REV E JI Phys. Rev. E PD OCT 1 PY 2015 VL 92 IS 4 AR 042901 DI 10.1103/PhysRevE.92.042901 PG 7 WC Physics, Fluids & Plasmas; Physics, Mathematical SC Physics GA CS5CG UT WOS:000362093100003 PM 26565298 ER PT J AU Zhang, XF Guo, JJ Guan, PF Qin, GW Pennycook, SJ AF Zhang, Xuefeng Guo, Junjie Guan, Pengfei Qin, Gaowu Pennycook, Stephen J. TI Gigahertz Dielectric Polarization of Substitutional Single Niobium Atoms in Defective Graphitic Layers SO PHYSICAL REVIEW LETTERS LA English DT Article ID CARBON NANOTUBES; DOPED C-60; SUPERCONDUCTIVITY; GRAPHENE AB We synthesize two Nb/C composites with an order of magnitude difference in the density of single niobium atoms substituted into defective graphitic layers. The concentration and sites of single Nb atoms are identified using aberration-corrected scanning transmission electron microscopy and density functional theory. Comparing the experimental complex permittivity spectra reveals that a representative dielectric resonance at similar to 16 GHz originates from the intrinsic polarization of single Nb atom sites, which is confirmed by theoretical simulations. The single-atom dielectric resonance represents the physical limit of the electromagnetic response of condensed matter, and thus might open up a new avenue for designing electromagnetic wave absorption materials. Single-atom resonance also has important implications in understanding the correlation between the macroscopic dielectric behaviors and the atomic-scale structural origin. C1 [Zhang, Xuefeng; Qin, Gaowu] Northeastern Univ, Sch Mat Sci & Engn, Key Lab Anisotropy & Texture Mat, MOE, Shenyang 110819, Peoples R China. [Zhang, Xuefeng] Natl Res Council Canada, Boucherville, PQ J4B 6Y4, Canada. [Guo, Junjie; Pennycook, Stephen J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Guan, Pengfei] Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China. [Pennycook, Stephen J.] Natl Univ Singapore, Dept Mat Sci & Engn, Singapore 117576, Singapore. [Guo, Junjie] Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China. RP Zhang, XF (reprint author), Northeastern Univ, Sch Mat Sci & Engn, Key Lab Anisotropy & Texture Mat, MOE, Shenyang 110819, Peoples R China. EM zhangxf@atm.neu.edu.cn; pguan@csrc.ac.cn; qingw@smm.neu.edu.cn RI guo, junjie/I-3189-2012; Zhang, Xuefeng/G-1960-2016 OI guo, junjie/0000-0002-3414-3734; FU National Natural Science Foundation of China [51471045, 5152500382]; Northeastern University of China; Program for Changjiang Scholars, Innovative Research Team in University [IRT0713]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX The authors gratefully acknowledge the National Natural Science Foundation of China (Grants No. 51471045 and No. 5152500382), the start-up funding support from the Northeastern University of China, and the Program for Changjiang Scholars, Innovative Research Team in University (IRT0713). This research used facilities provided by Oak Ridge National Laboratory's ShaRE User Facility sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. P.G. thanks the Center for Computational Materials Science, Institute for Materials Research, Tohoku University, for providing us with the Hitachi SR11000 (Model K2) supercomputing system. The authors sincerely appreciate the significant discussion with Dr. Jamal Daoud, Dr. Keith Morton, and Dr. Matthew F. Chisholm. NR 30 TC 3 Z9 3 U1 17 U2 76 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0031-9007 EI 1079-7114 J9 PHYS REV LETT JI Phys. Rev. Lett. PD OCT 1 PY 2015 VL 115 IS 14 AR 147601 DI 10.1103/PhysRevLett.115.147601 PG 5 WC Physics, Multidisciplinary SC Physics GA CS5DG UT WOS:000362096000002 PM 26551823 ER PT J AU Stulberg, MJ Huang, Q AF Stulberg, Michael J. Huang, Qi TI A TaqMan-Based Multiplex qPCR Assay and DNA Extraction Method for Phylotype IIB Sequevars 1&2 (Select Agent) Strains of Ralstonia solanacearum SO PLOS ONE LA English DT Article ID POLYMERASE-CHAIN-REACTION; BLOOD-DISEASE BACTERIUM; REAL-TIME PCR; 3 BIOVAR 2; PSEUDOMONAS-SOLANACEARUM; SEQUENCE-ANALYSIS; SP-NOV; AMPLIFICATION; GERANIUM; RACE-3 AB Ralstonia solanacearum race 3 biovar 2 strains belonging to phylotype IIB, sequevars 1 and 2 (IIB-1&2) cause brown rot of potato in temperate climates, and are quarantined pathogens in Canada and Europe. Since these strains are not established in the U.S. and because of their potential risk to the potato industry, the U.S. government has listed them as select agents. Cultivated geraniums are also a host and have the potential to spread the pathogen through trade, and its extracts strongly inhibits DNA-based detection methods. We designed four primer and probe sets for an improved qPCR method that targets stable regions of DNA. RsSA1 and RsSA2 recognize IIB-1&2 strains, RsII recognizes the current phylotype II (the newly proposed R. solanacearum species) strains (and a non-plant associated R. mannitolilytica), and Cox1 recognizes eight plant species including major hosts of R. solanacearum such as potato, tomato and cultivated geranium as an internal plant control. We multiplexed the RsSA2 with the RsII and Cox1 sets to provide two layers of detection of a positive IIB-1&2 sample, and to validate plant extracts and qPCR reactions. The TaqMan-based uniplex and multiplex qPCR assays correctly identified 34 IIB-1&2 and 52 phylotype II strains out of 90 R. solanacearum species complex strains. Additionally, the multiplex qPCR assay was validated successfully using 169 artificially inoculated symptomatic and asymptomatic plant samples from multiple plant hosts including geranium. Furthermore, we developed an extraction buffer that allowed for a quick and easy DNA extraction from infected plants including geranium for detection of R. solanacearum by qPCR. Our multiplex qPCR assay, especially when coupled with the quick extraction buffer method, allows for quick, easy and reliable detection and differentiation of the IIB-1&2 strains of R. solanacearum. C1 [Stulberg, Michael J.; Huang, Qi] USDA, Floral & Nursery Plants Res Unit, ARS, Beltsville, MD 20705 USA. [Stulberg, Michael J.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Huang, Q (reprint author), USDA, Floral & Nursery Plants Res Unit, ARS, Beltsville, MD 20705 USA. EM qi.huang@ars.usda.gov FU U.S. Department of Agriculture (USDA); Agricultuiral Reseach Service (ARS); Animal and Plant Health Inspection Service; U.S. Department of Energy (DOE); USDA; DOE [DE-AC05-06OR23100] FX This research was financially supported by the U.S. Department of Agriculture (USDA), Agricultuiral Reseach Service (ARS) and Animal and Plant Health Inspection Service. It was supported in part by an appointment to the ARS Research Participation Program administered by the Oak Ridge Institute for Science and Education (ORISE) through an interagency agreement between the U.S. Department of Energy (DOE) and USDA. ORISE is managed by ORAU under DOE contract number DE-AC05-06OR23100. NR 35 TC 2 Z9 2 U1 0 U2 8 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 OCT 1 PY 2015 VL 10 IS 10 AR e0139637 DI 10.1371/journal.pone.0139637 PG 20 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA CS6GT UT WOS:000362177100084 PM 26426354 ER PT J AU Wong, JC Zavarin, M Begg, JD Kersting, AB Powell, BA AF Wong, Jennifer C. Zavarin, Mavrik Begg, James D. Kersting, Annie B. Powell, Brian A. TI Effect of equilibration time on Pu desorption from goethite SO RADIOCHIMICA ACTA LA English DT Article DE Plutonium; sorption; goethite; aging ID NEVADA TEST-SITE; PLUTONIUM OXIDATION; DESFERRIOXAMINE-B; HUMIC SUBSTANCES; KINETICS; SORPTION; ADSORPTION; IRON; REDUCTION; DISSOLUTION AB It has been suggested that strongly sorbing ions such as plutoniummay become irreversibly bound to mineral surfaces over time which has implications for near and far-field transport of Pu. Batch adsorption-desorption data were collected as a function of time and pH to study the surface stability of Pu on goethite. Pu(IV) was adsorbed to goethite over the pH range 4.2 to 6.6 for different periods of time (1, 6, 15, 34 and 116 d). Following adsorption, Pu was leached from the mineral surface with desferrioxamine B (DFOB), acomplexant capable of effectively competing with the goethite surface for Pu. The amount of Pu desorbed from the goethite was found to vary as a function of the adsorption equilibration time, with less Pu removed from the goethite following longer adsorption periods. This effect was most pronounced at low pH. Logarithmic desorption distribution ratios for each adsorption equilibration time were fit to a pH-dependent model. Model slopes decreased between 1 and 116 d adsorption time, indicating that overall Pu(IV) surface stability on goethite surfaces becomes less dependent on pH with greater adsorption equilibration time. The combination of adsorption and desorption kinetic data suggest that non-redox aging processes affect Pu sorption behavior on goethite. C1 [Wong, Jennifer C.; Powell, Brian A.] Clemson Univ, Dept Environm Engn & Earth Sci, Anderson, SC 29625 USA. [Zavarin, Mavrik; Begg, James D.; Kersting, Annie B.] Lawrence Livermore Natl Lab, Glenn T Seaborg Inst, Livermore, CA 94551 USA. RP Powell, BA (reprint author), Clemson Univ, Dept Environm Engn & Earth Sci, 342 Comp Court, Anderson, SC 29625 USA. EM bpowell@clemson.edu FU Subsurface Biogeochemical Research Program of the U.S. Department of Energy's Office of Biological and Environmental Research FX This work was supported by the Subsurface Biogeochemical Research Program of the U.S. Department of Energy's Office of Biological and Environmental Research. NR 62 TC 2 Z9 2 U1 6 U2 22 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 OCT PY 2015 VL 103 IS 10 BP 695 EP 705 DI 10.1515/ract-2015-2404 PG 11 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA CS2JG UT WOS:000361895900003 ER PT J AU Yang, CL Powell, BA Zhang, SD Rao, LF AF Yang, Chunli Powell, Brian A. Zhang, Shengdong Rao, Linfeng TI Surface complexation modeling of neptunium(V) sorption to lepidocrocite (gamma-FeOOH) SO RADIOCHIMICA ACTA LA English DT Article DE Neptunium; sorption; lepidocrocite; surface complexation model ID RAY-ABSORPTION SPECTROSCOPY; IRON-CONTAINING MINERALS; METAL (HYDR)OXIDES; ADSORPTION; HEMATITE; BEHAVIOR; MONTMORILLONITE; HYDRARGILITE; MACKINAWITE; INTERFACE AB Lepidocrocite (gamma-FeOOH), an important iron-bearing mineral found to exist with a relatively high abundance in the soils of the Chinese nuclear test sites, has rarely been studied for its sorption of transuranic elements from the nuclear wastes. This work develops a quantitative surface complexation model describing the sorption and speciation of Np(V) on synthetic lepidocrocite (gamma-FeOOH). Batch sorption experiments on gamma-FeOOH were performed under a range of conditions (25 C, 0.1M NaClO4, pH = 4-11, 5 mu M Np(V), and atmospheric conditions). The Diffuse Layer Model (DLM) was applied to describe the surface-complexation reaction. The data were best-fitted with a single surface-complexation reaction, ( XOH + NpO2+ = XONpO2 + H+) that occurred at the lepidocrocite/water interface to form an inner-sphere Np(V) complex with lepidocrocite. The results are complemented by the Np L-III-edge EXAFS data that show that Np(V) was absorbed on gamma-FeOOH as monomeric neptunyl ions, with no observations of multinuclear surface complexes or surface precipitates. A prominent peak at in the EXAFS Fourier Transform spectra can be attributed to aNp-Fe scattering path, consistent with the formation of an inner sphere Np(V)-lepidocrocite surface complex. Formation of aqueous NpO2 (CO3)(x)(1-2x) x complexes prevents Np(V) sorption at higher pH values but it is unclear if ternary lepidocrocite-Np-carbonate complexes may also form. These data indicate that there are subtle differences in Np(V) interactions with hematite, goethite, and lepidocrocite which is likely amanifestation of the differences in surface reactivity of the three minerals. C1 [Powell, Brian A.] Clemson Univ, Dept Environm Engn & Earth Sci, Anderson, SC 29625 USA. [Yang, Chunli; Zhang, Shengdong] China Inst Atom Energy, Radiochem Div, Beijing 102413, Peoples R China. [Yang, Chunli; Rao, Linfeng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Powell, BA (reprint author), Clemson Univ, Dept Environm Engn & Earth Sci, Anderson, SC 29625 USA. EM bpowell@clemson.edu FU Nuclear Energy University Program (NEUP) of the U.S. Department of Energy (US DOE), Office of Nuclear Energy at Lawrence Berkeley National Laboratory (LBNL) [11-3180, DE-AC02-05CH11231]; Heavy Element Chemistry Program, Office of Basic Energy Sciences, US DOE at LBNL [DE-AC02-05CH11231] FX The work on the preparation and characterization of the iron mineral and the sorption of neptunium was supported by the Nuclear Energy University Program (NEUP, Project 11-3180) of the U.S. Department of Energy (US DOE), Office of Nuclear Energy under Contract No. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory (LBNL). The work on the EXAFS studies of neptunium was supported by the Heavy Element Chemistry Program, Office of Basic Energy Sciences, US DOE under Contract No. DE-AC02-05CH11231 at LBNL. The EXAFS data were collected at the Stanford Synchrotron Radiation Laboratory operated by Stanford University for US DOE. The authors thank Prof. Yuji Arai of University of Illinois at Urbana-Champaign for fruitful discussions on the EXAFS data, Dr. Zhicheng Zhang of Washington State University for assistance in the EXAFS data analysis, Dr. Guoxin Tian of LBNL for technical assistance in the laboratory, Dr. Chao Xu of LBNL and Tsinghua University for useful discussions and constructive reviews of the manuscript, Dr. Wayne Lukens of LBNL for assistance in collecting the powder Xray diffraction data, and Dr. Li Yang of LBNL for the surface area measurement. NR 34 TC 1 Z9 2 U1 6 U2 32 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 OCT PY 2015 VL 103 IS 10 BP 707 EP 717 DI 10.1515/ract-2015-2405 PG 11 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA CS2JG UT WOS:000361895900004 ER PT J AU Blackmon, JB Weber, AH Chiswell, SR AF Blackmon, James B. Weber, Allen H. Chiswell, Steven R. TI Wind gust distribution analysis and potential effects on heliostat service life SO SOLAR ENERGY LA English DT Article DE Heliostat; Vortex shedding; Wind gusts AB Intense gust conditions associated with storms are shown to occur in the range of heliostat natural frequencies and can thus induce high dynamic coupling loads. Wind data taken during a severe storm on an instrumented tower at Savannah River National Laboratory shows that conservative wind speed differences of at least +/- 4.5 m/s (+/- 10 mph) relative to the average speeds occurred a substantial fraction of the time over periods of the order of 1 s. Although these results were determined for a specific site and a particular storm, they are representative of storm conditions, which are governed primarily by buoyancy effects, as opposed to essentially boundary layer shear effects associated with time-averaged winds speeds that dominate meteorological site data sets. Since heliostats typically have relatively low damping ratios and natural frequencies of the order of 1 Hz, resonant dynamic coupling could occur with significantly higher loads than those predicted from design requirements for steady state winds. This effect reduces service life and impacts reliability through both possible near-instantaneous failures for excessively high dynamically coupled load and the additional high-load cycles that increase cumulative fatigue damage, even if relatively few in number, given the characteristics of fatigue life and loads. Therefore, the effect of these gust-induced cyclic dynamic effects on fatigue life and survival deserve consideration as part of heliostat design and operation. In particular, increased damping of heliostats to mitigate dynamic coupling deserves consideration. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Blackmon, James B.] Univ Alabama, Prop Res Ctr, Dept Mech & Aerosp Engn, Huntsville, AL 35899 USA. [Weber, Allen H.; Chiswell, Steven R.] Savannah River Natl Lab, Aiken, SC 29808 USA. RP Blackmon, JB (reprint author), Univ Alabama, Prop Res Ctr, Dept Mech & Aerosp Engn, S233 Technol Hall, Huntsville, AL 35899 USA. EM blackmoj@uah.edu; Weber.allen@gmail.com; Steven.chiswell@srnl.doe.gov FU U.S. Department of Energy (DOE) SunShot Initiative for Low Cost Heliostat Development [DE-FOA-0003593]; University of Alabama in Huntsville Propulsion Research Center; U.S. Department of Energy [DE-AC09-96SR18500]; [0212295] FX This analysis was supported in part by the U.S. Department of Energy (DOE) SunShot Initiative, for Low Cost Heliostat Development under award DE-FOA-0003593 to HiTek Services, Inc. and a subsequent subcontract to the University of Alabama in Huntsville, purchase order number 0212295; additional funding was provided by the University of Alabama in Huntsville Propulsion Research Center. The meteorological and wind speed monitoring activity was conducted at Savannah River National Laboratory under Contract No. DE-AC09-96SR18500 with the U.S. Department of Energy. NR 32 TC 0 Z9 0 U1 1 U2 5 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-092X J9 SOL ENERGY JI Sol. Energy PD OCT PY 2015 VL 120 BP 221 EP 231 DI 10.1016/j.solener.2015.07.014 PG 11 WC Energy & Fuels SC Energy & Fuels GA CS5TV UT WOS:000362142100022 ER PT J AU Elmer, JW Vaja, J Carlton, HD Pong, R AF Elmer, J. W. Vaja, J. Carlton, H. D. Pong, R. TI The Effect of Ar and N-2 Shielding Gas on Laser Weld Porosity in Steel, Stainless Steels, and Nickel SO WELDING JOURNAL LA English DT Article DE Laser Welding; Porosity; Shielding Gas; Nitrogen; Argon; Stainless Steel; Steel; Nickel; Computed Tomography; Weibull Relationship; Keyhole Instability ID NITROGEN ABSORPTION; METAL VAPORIZATION; DYNAMICS; IRON AB Complete, or near complete, elimination of porosity in 3041 stainless steel keyhole laser welds was observed when using N-2 instead of Ar shielding gas. Partial penetration autogeneous welds were made at intermediate power levels of 2-4 kW using a continuous-wave (CW) fiber laser at travel speeds of 8-11 mm/s where porosity often occurs when using inert shielding gas. To investigate this effect further, laser welds were made in N-2 and Ar gas on three additional metals, A36 steel, 21-6-9 stainless steel, and pure nickel, that have varying properties and degrees of reactivity and solubilities with the shielding gases. Optical metallography, X-ray radiography, and X-ray computed tomography were used to characterize the porosity levels in the welds. Results show that high levels of porosity occurred in nickel, regardless of shielding gas type, while low levels or no porosity was observed in 21-6-9 for either shielding gas. However, A36 and 304L exhibited porosity in all of the welds made with Ar, and very low or no porosity when made with N-2. Computed tomography was used to quantify the porosity in selected welds, showing that the pore sizes are distributed in a monotonically decreasing trend that can be described by a two-parameter Weibull relationship (beta = 0.5429, alpha = 0.0366). Based on the results, it is believed that the reactivity of N-2 with alloying elements, and/or its solubility in the liquid weld pool, play a significant role in reducing the amount of retained porosity in unstable keyhole welds as they solidify and cool to room temperature. C1 [Elmer, J. W.; Carlton, H. D.; Pong, R.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Vaja, J.] AWE Aldetmaston, Reading, West Berksire, England. RP Elmer, JW (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors would like to thank LLNL coworkers T. H. Gooch for assisting with laser welding and C. L. Evans and J. J. Embree for performing optical metallography of the welds, and J. A. Rodriguez, R. Thompson, W. D. Brown, and B. J. Fix of the Non Destructive Evaluation group at LLNL for radiography and CT reconstruction. 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 28 TC 4 Z9 4 U1 5 U2 17 PU AMER WELDING SOC PI MIAMI PA 550 N W LEJEUNE RD, MIAMI, FL 33126 USA SN 0043-2296 J9 WELD J JI Weld. J. PD OCT PY 2015 VL 94 IS 10 BP 313S EP 325S PG 13 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA CS8BA UT WOS:000362309500019 ER PT J AU McFarland, J Zhou, YY Clarke, L Sullivan, P Colman, J Jaglom, WS Colley, M Patel, P Eom, J Kim, SH Kyle, GP Schultz, P Venkatesh, B Haydel, J Mack, C Creason, J AF McFarland, James Zhou, Yuyu Clarke, Leon Sullivan, Patrick Colman, Jesse Jaglom, Wendy S. Colley, Michelle Patel, Pralit Eom, Jiyon Kim, Son H. Kyle, G. Page Schultz, Peter Venkatesh, Boddu Haydel, Juanita Mack, Charlotte Creason, Jared TI Impacts of rising air temperatures and emissions mitigation on electricity demand and supply in the United States: a multi-model comparison (vol 131, pg 111, 2015) SO CLIMATIC CHANGE LA English DT Correction C1 [Zhou, Yuyu; Clarke, Leon; Patel, Pralit; Eom, Jiyon; Kim, Son H.; Kyle, G. Page] PNNL, Joint Global Change Res Inst, College Pk, MD USA. [Jaglom, Wendy S.; Colley, Michelle; Schultz, Peter; Venkatesh, Boddu; Haydel, Juanita; Mack, Charlotte] ICF Int, Fairfax, VA USA. [Sullivan, Patrick; Colman, Jesse] Natl Renewable Energy Lab, Golden, CO USA. [McFarland, James; Creason, Jared] US EPA, Washington, DC 20460 USA. RP McFarland, J (reprint author), US EPA, Washington, DC 20460 USA. EM mcfarland.james@epa.gov NR 1 TC 0 Z9 0 U1 2 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0165-0009 EI 1573-1480 J9 CLIMATIC CHANGE JI Clim. Change PD OCT PY 2015 VL 132 IS 4 BP 739 EP 739 DI 10.1007/s10584-015-1452-9 PG 1 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA CS1CC UT WOS:000361799100021 ER PT J AU Liu, J Hertel, TW Diffenbaugh, NS Delgado, MS Ashfaq, M AF Liu, Jing Hertel, Thomas W. Diffenbaugh, Noah S. Delgado, Michael S. Ashfaq, Moetasim TI Future property damage from flooding: sensitivities to economy and climate change SO CLIMATIC CHANGE LA English DT Article ID TROPICAL CYCLONES; UNITED-STATES; LOSSES; PROJECTIONS; WEATHER AB Recent trends in the frequency and intensity of extreme weather events have raised the concern that climate change could increase flooding risks and property damage. However, a major challenge in attributing and projecting changes in disaster risk is that damage is influenced not only by the physical climate hazard, but also by non-climatic factors that shape exposure and vulnerability. Recent assessments of integrated disaster risk have been hampered by the paucity of literature analyzing local-scale interactions between hazard, exposure and vulnerability in the historical record. Here we develop an integrated empirical analysis of historical flood damage that emphasizes spatial and temporal heterogeneity in flood hazard, economic exposure and social vulnerability. Using the Midwestern United States as a testbed, we show that annual property damage from flooding is projected to increase by 13 to 17.4 % over the next two decades. At the state level, over half of the increase is driven by projected growth in housing units. However, at the county level, the dominant factor causing future damage varies, emphasizing the value of a fully integrated, spatially and temporally resolved approach to assessing flooding risk and control strategies. C1 [Liu, Jing; Hertel, Thomas W.; Delgado, Michael S.] Purdue Univ, Dept Agr Econ, W Lafayette, IN 47907 USA. [Diffenbaugh, Noah S.] Stanford Univ, Dept Earth Syst Sci, Stanford, CA 94305 USA. [Diffenbaugh, Noah S.] Stanford Univ, Woods Inst Environm, Stanford, CA 94305 USA. [Ashfaq, Moetasim] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Liu, J (reprint author), Purdue Univ, Dept Agr Econ, 403 W State St, W Lafayette, IN 47907 USA. EM liu207@purdue.edu OI Liu, Jing/0000-0002-6258-0958 FU Program on Integrated Assessment Model Development, Diagnostics, and Intercomparison (PIAMDDI) - US DOE [DE-SC0005171-001]; Regional and Global Climate Modeling Program - DOE office of science FX This work was supported by the Program on Integrated Assessment Model Development, Diagnostics, and Intercomparison (PIAMDDI) funded by the US DOE, award No. DE-SC0005171-001. Research conducted at Oak Ridge National Laboratory was supported by the Regional and Global Climate Modeling Program funded by the DOE office of science. The authors would like to thank the anonymous reviewers for their helpful comments on the manuscript. NR 22 TC 1 Z9 1 U1 3 U2 28 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0165-0009 EI 1573-1480 J9 CLIMATIC CHANGE JI Clim. Change PD OCT PY 2015 VL 132 IS 4 BP 741 EP 749 DI 10.1007/s10584-015-1478-z PG 9 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA CS1CC UT WOS:000361799100022 ER PT J AU Fu, SF Zhu, CZ Zhou, YZ Yang, GH Jeon, JW Lemmon, J Du, D Nune, SK Lin, YH AF Fu, Shaofang Zhu, Chengzhou Zhou, Yazhou Yang, Guohai Jeon, Ju-Won Lemmon, John Du, Dan Nune, Satish K. Lin, Yuehe TI Metal-organic framework derived hierarchically porous nitrogen-doped carbon nanostructures as novel electrocatalyst for oxygen reduction reaction SO ELECTROCHIMICA ACTA LA English DT Article DE metal-organic framework; porous carbon; nitrogen doping; electrocatalysis; oxygen reduction reaction ID MICROBIAL FUEL-CELLS; RECENT PROGRESS; IRON PHTHALOCYANINE; CATHODE CATALYST; FACILE SYNTHESIS; GRAPHENE OXIDE; DRUG-DELIVERY; NANOMATERIALS; OXIDATION; PLATINUM AB The hierarchically porous nitrogen-doped carbon materials, derived from nitrogen-containing isoreticular metal-organic framework-3 (IRMOF-3) through direct carbonization, exhibited excellent electrocatalytic activity in alkaline solution for oxygen reduction reaction (ORR). This high activity is attributed to the presence of high percentage of quaternary and pyridinic nitrogen, the high surface area as well as good conductivity. When IRMOF-3 was carbonized at 950 degrees C (CIRMOF-3-950), it showed four-electron reduction pathway for ORR and exhibited better stability (about 78.5% current density was maintained) than platinum/carbon (Pt/C) in the current durability test. In addition, CIRMOF-3-950 presented high selectivity to cathode reactions compared to commercial Pt/C. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Fu, Shaofang; Zhu, Chengzhou; Zhou, Yazhou; Yang, Guohai; Du, Dan; Lin, Yuehe] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA. [Jeon, Ju-Won; Lemmon, John; Nune, Satish K.; Lin, Yuehe] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA. RP Nune, SK (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, 902 Battelle Blvd, Richland, WA 99354 USA. EM satish.nune@pnnl.gov; yuehe.lin@wsu.edu RI Lin, Yuehe/D-9762-2011; FU, SHAOFANG/D-2328-2016; Zhu, Chengzhou/M-3566-2014; OI Lin, Yuehe/0000-0003-3791-7587; FU, SHAOFANG/0000-0002-7871-6573; Zhu, Chengzhou/0000-0003-0679-7965 FU WSU; Laboratory Directed Research and Development program at Pacific Northwest National Laboratory (PNNL); Department of Energy's Office of Biological and Environmental Research; DOE [DE-AC05-76RL01830] FX This work was supported by a start-up grant from WSU and a Laboratory Directed Research and Development program at Pacific Northwest National Laboratory (PNNL). SEM characterization 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. PNNL is a multiprogram national laboratory operated for DOE by Battelle under Contract DE-AC05-76RL01830. NR 39 TC 12 Z9 13 U1 21 U2 160 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD OCT 1 PY 2015 VL 178 BP 287 EP 293 DI 10.1016/j.electacta.2015.08.021 PG 7 WC Electrochemistry SC Electrochemistry GA CR7VQ UT WOS:000361560300034 ER PT J AU Wang, J Mojumder, DK Yan, J Xie, A Standaert, RF Qian, HH Pepperberg, DR Frishman, LJ AF Wang, Jing Mojumder, Deb Kumar Yan, Jun Xie, An Standaert, Robert F. Qian, Haohua Pepperberg, David R. Frishman, Laura J. TI In vivo electroretinographic studies of the role of GABA(C) receptors in retinal signal processing SO EXPERIMENTAL EYE RESEARCH LA English DT Article DE Electroretinogram; GABA; GABA receptors; Retina; Retinal signaling ID DARK-ADAPTED ELECTRORETINOGRAM; ROD BIPOLAR CELLS; SCOTOPIC THRESHOLD RESPONSE; GAMMA-AMINOBUTYRIC-ACID; MOUSE RETINA; CAT RETINA; RAT RETINA; B-WAVE; HORIZONTAL CELLS; TRANSMITTER RELEASE AB All three classes of receptors for the inhibitory neurotransmitter GABA (GABAR) are expressed in the retina. This study investigated roles of GABAR, especially GABA(C)R (GABA(A)-rho), in retinal signaling in vivo by studying effects on the mouse electroretinogram (ERG) of genetic deletion of GABA(C)R versus pharmacological blockade using receptor antagonists. Brief full-field flash ERGs were recorded from anesthetized GABA(C)R(-/-) mice, and WT C57BL/6 (B6) mice, before and after intravitreal injection of GABA(C)R antagonists, TPMPA, 3-APMPA, or the more recently developed 2-AEMP; GABA(A)R antagonist, SR95531; GABA(B)R antagonist, CGP, and agonist, baclofen. Intravitreal injections of TPMPA and SR95531 were also made in Brown Norway rats. The effect of 2-AEMP on GABA-induced current was tested directly in isolated rat rod bipolar cells, and 2-AEMP was found to preferentially block GABA(C)R in those cells. Maximum amplitudes of dark (DA) and light-adapted (LA) ERG b-waves were reduced in GABA(C)R(-/-) mice, compared to B6 mice, by 30-60%; a-waves were unaltered and oscillatory potential amplitudes were increased. In B6 mice, after injection of TPMPA (also in rats), 3-APMPA or 2-AEMP, ERGs became similar to ERGs of GABA(C)R(-/-) mice. Blockade of GABA(A)Rs and GABA(B)Rs, or agonism of GABA(B)Rs did not alter B6 DA b-wave amplitude. The negative scotopic threshold response (nSTR) was slightly less sensitive in GABA(C)R(-/-) than in B6 mice, and unaltered by 2-AEMP. However, amplitudes of nSTR and photopic negative response (PhNR), both of which originate from inner retina, were enhanced by TPMPA and 3-APMPA, each of which has GABA(B) agonist properties, and further increased by baclofen. The finding that genetic deletion of GABA(C)R, the GABA(C)R antagonist 2-AEMP, and other antagonists all reduced ERG b-wave amplitude, supports a role for CABA(C)R in determining the maximum response amplitude of bipolar cells contributing to the b-wave. GABA(C)R antagonists differed in their effects on nSTR and PhNR; antagonists with GABA(B) agonist properties enhanced light-driven responses whereas 2-AEMP did not. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Wang, Jing; Mojumder, Deb Kumar; Frishman, Laura J.] Univ Houston, Coll Optometry, Houston, TX 77204 USA. [Mojumder, Deb Kumar] Texas Tech Univ, Hlth Sci Ctr, Dept Neurol, Lubbock, TX 79430 USA. [Yan, Jun; Standaert, Robert F.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Yan, Jun] Chengdu Kanghong Pharmaceut Co Ltd, Chengdu, Sichuan, Peoples R China. [Xie, An; Qian, Haohua; Pepperberg, David R.] Univ Illinois, Illinois Eye & Ear Infirm, Dept Ophthalmol & Visual Sci, Lions Illinois Eye Res Inst, Chicago, IL 60612 USA. [Xie, An] Brown Univ, Lifespan Cardiovasc Inst, Providence, RI 02906 USA. [Xie, An] Brown Univ, Warren Alpert Sch Med, Providence, RI 02906 USA. [Standaert, Robert F.] Univ Tennessee, Dept Biochem & Mol Cellular Biol, Knoxville, TN 37996 USA. [Qian, Haohua] NEI, NIH, Bethesda, MD 20892 USA. RP Frishman, LJ (reprint author), Univ Houston, Coll Optometry, 4901 Calhoun,505 J Davis Armistead, Houston, TX 77204 USA. RI Standaert, Robert/D-9467-2013; OI Standaert, Robert/0000-0002-5684-1322; Frishman, Laura/0000-0002-4226-5109 FU Daniel F. and Ada L. Rice Foundation (Skokie, IL) [NIH EY06671, EY07551, EY016094, EY001792]; Bright Focus Foundation (Clarksburg, MD); Research to Prevent Blindness (New York, NY); Hope for Vision (Washington, DC); University of Illinois at Chicago Center for Clinical and Translational Science (CCTS) [UL1RR029879] FX NIH EY06671, EY07551, EY016094, EY001792 Daniel F. and Ada L. Rice Foundation (Skokie, IL); Bright Focus Foundation (formerly the American Health Assistance Foundation) (Clarksburg, MD); Research to Prevent Blindness (New York, NY); Hope for Vision (Washington, DC); and Award UL1RR029879 from the University of Illinois at Chicago Center for Clinical and Translational Science (CCTS). NR 58 TC 2 Z9 2 U1 3 U2 9 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0014-4835 EI 1096-0007 J9 EXP EYE RES JI Exp. Eye Res. PD OCT PY 2015 VL 139 BP 48 EP 63 DI 10.1016/j.exer.2015.07.002 PG 16 WC Ophthalmology SC Ophthalmology GA CS0VW UT WOS:000361781300005 PM 26164072 ER PT J AU Liu, FL Liu, Y Smith, DL Ruden, PP AF Liu, Feilong Liu, Yue Smith, Darryl L. Ruden, P. Paul TI Device Model for Graphene Spin Valves SO IEEE TRANSACTIONS ON ELECTRON DEVICES LA English DT Article DE Magnetoresistance (MR); semiconductor device modeling; spin valves ID ROOM-TEMPERATURE; GIANT-MAGNETORESISTANCE; SPINTRONICS; INJECTION; ACCUMULATION; PRECESSION AB A 1-D drift-diffusion device model for graphene spin valves is presented. The model describes properly the electronic and the spintronic properties, such as electrostatics, charge and spin injection, transport, spin relaxation, spin-current profiles, and bias-dependent magnetoresistance. The model calculations agree qualitatively with relevant experimental results, and provide physical insight. C1 [Liu, Feilong; Liu, Yue; Ruden, P. Paul] Univ Minnesota, Dept Elect & Comp Engn, Minneapolis, MN 55455 USA. [Smith, Darryl L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Liu, FL (reprint author), Univ Minnesota, Dept Elect & Comp Engn, Minneapolis, MN 55455 USA. EM liux0756@umn.edu; liux1387@umn.edu; dsmith@lanl.gov; ruden@umn.edu OI Liu, Feilong/0000-0002-8638-2294; Liu, Yue/0000-0002-0256-450X FU U.S. Defense Advanced Research Projects Agency [FA2386-11-1-4058] FX This work was supported by the U.S. Defense Advanced Research Projects Agency under Grant FA2386-11-1-4058. The review of this paper was arranged by Editor G. L. Snider. NR 45 TC 2 Z9 2 U1 5 U2 25 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9383 EI 1557-9646 J9 IEEE T ELECTRON DEV JI IEEE Trans. Electron Devices PD OCT PY 2015 VL 62 IS 10 BP 3426 EP 3432 DI 10.1109/TED.2015.2464793 PG 7 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA CR9NP UT WOS:000361684000046 ER PT J AU Agalgaonkar, YP Pal, BC Jabr, RA AF Agalgaonkar, Yashodhan P. Pal, Bikash C. Jabr, Rabih A. TI Stochastic Distribution System Operation Considering Voltage Regulation Risks in the Presence of PV Generation SO IEEE TRANSACTIONS ON SUSTAINABLE ENERGY LA English DT Article DE Distribution voltage control; photovoltaic (PV) forecast errors; voltage regulator (VR) runaway ID REACTIVE POWER-CONTROL; LOAD FLOW; ALGORITHM AB Variable over voltage, excessive tap counts, and voltage regulator (VR) runaway condition are major operational challenges in distribution network while accommodating generation from photovoltaics (PVs). The conventional approach to achieve voltage control based on offline simulation for voltage set point calculation does not consider forecast errors. In this work, a stochastic optimal voltage control strategy is proposed while considering load and irradiance forecast errors. Stochastic operational risks such as overvoltage and VR runaway are defined through a chance constrained optimization (CCO) problem. This classical formulation to mitigate runaway is further improved by introducing a stochastic index called the Tap Tail Expectation. Operational objectives such as power losses and excessive tap count minimization are considered in the formulation. A sampling approach is proposed to solve the CCO. Along with other voltage control devices, the PV inverter voltage support features are coordinated. The simulation study is performed using a realistic distribution system model and practically measured irradiance to demonstrate the effectiveness of the proposed technique. The proposed approach is a useful operational procedure for distribution system operators. The approach can minimize feeder power losses, avoid voltage violations, and alleviate VR runaway. C1 [Agalgaonkar, Yashodhan P.; Pal, Bikash C.] Univ London Imperial Coll Sci Technol & Med, Dept Elect & Elect Engn, London SW7 2AZ, England. [Jabr, Rabih A.] Amer Univ Beirut, Dept Elect & Comp Engn, Beirut 11072020, Lebanon. RP Agalgaonkar, YP (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA. EM yashodhan.imperial@gmail.com; b.pal@imperial.ac.uk; rabih.jabr@aub.edu.lb RI Jabr, Rabih/G-6392-2014; OI Jabr, Rabih/0000-0003-2794-9753; Agalgaonkar, Yashodhan/0000-0002-9006-1848 FU U.K.-India initiative in solar energy through a project "Stability and Performance of Photovoltaic (STAPP)" - Research Councils U.K. (RCUK) Energy Programme in U.K. [EP/H040331/1]; Department of Science and Technology (DST) in India FX This work was supported in part by U.K.-India initiative in solar energy through a project "Stability and Performance of Photovoltaic (STAPP)" funded by Research Councils U.K. (RCUK) Energy Programme in U.K. (Contract EP/H040331/1) and in part by the Department of Science and Technology (DST) in India. Paper no. TSTE-00467-2014. NR 35 TC 1 Z9 1 U1 1 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3029 J9 IEEE T SUSTAIN ENERG JI IEEE Trans. Sustain. Energy PD OCT PY 2015 VL 6 IS 4 BP 1315 EP 1324 DI 10.1109/TSTE.2015.2433794 PG 10 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Electrical & Electronic SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA CR9MS UT WOS:000361680800015 ER PT J AU Wang, XZ Chiang, HD Wang, JH Liu, H Wang, T AF Wang, Xiaozhe Chiang, Hsiao-Dong Wang, Jianhui Liu, Hui Wang, Tao TI Long-Term Stability Analysis of Power Systems With Wind Power Based on Stochastic Differential Equations: Model Development and Foundations SO IEEE TRANSACTIONS ON SUSTAINABLE ENERGY LA English DT Article DE Power system dynamics; power system stability; stochastic differential equations (SDEs); sufficient conditions; wind power ID SINGULAR PERTURBATION-THEORY; TRANSIENT STABILITY AB In this paper, the variable wind power is incorporated into the dynamic model for long-term stability analysis. A theory-based method is proposed for power systems with wind power to conduct long-term stability analysis, which is able to provide accurate stability assessments with fast simulation speed. Particularly, the theoretical foundation for the proposed approximation approach is presented. The accuracy and efficiency of the method are illustrated by several numerical examples. C1 [Wang, Xiaozhe] MIT, Dept Mech Engn, Cambridge, MA 02138 USA. [Chiang, Hsiao-Dong; Wang, Tao] Cornell Univ, Sch Elect & Comp Engn, Ithaca, NY 14853 USA. [Wang, Jianhui] Argonne Natl Lab, Ctr Energy Environm & Econ Syst Anal, Argonne, IL 60439 USA. [Liu, Hui] Jiangsu Univ, Sch Elect & Informat Engn, Zhenjiang 212013, Peoples R China. RP Wang, XZ (reprint author), MIT, Dept Mech Engn, Cambridge, MA 02138 USA. EM xw264@cornell.edu; hc63@cornell.edu; jianhui.wang@anl.gov; hughlh@126.com; tw355@cornell.edu FU U.S. Department of Energy Office of Electricity Delivery and Energy Reliability FX The work of X. Wang and J. Wang was supported in part by the U.S. Department of Energy Office of Electricity Delivery and Energy Reliability. Paper no. TSTE-00205-2015. NR 33 TC 1 Z9 1 U1 2 U2 9 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3029 J9 IEEE T SUSTAIN ENERG JI IEEE Trans. Sustain. Energy PD OCT PY 2015 VL 6 IS 4 BP 1534 EP 1542 DI 10.1109/TSTE.2015.2454333 PG 9 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Electrical & Electronic SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA CR9MS UT WOS:000361680800037 ER PT J AU Munoz, FD Mills, AD AF Munoz, Francisco D. Mills, Andrew D. TI Endogenous Assessment of the Capacity Value of Solar PV in Generation Investment Planning Studies SO IEEE TRANSACTIONS ON SUSTAINABLE ENERGY LA English DT Article DE Approximation techniques; capacity value; generation planning; installed reserve margin; solar ID GENERALIZED BENDERS DECOMPOSITION; LOAD-CARRYING CAPABILITY; ELECTRIC-POWER SYSTEMS; WIND-POWER; COST; TRANSMISSION; APPROXIMATIONS; OPTIMIZATION AB There exist several different reliability-and approximation-based methods to determine the contribution of solar resources toward resource adequacy. However, most of these approaches require knowing in advance the installed capacities of both conventional and solar generators. This is a complication since generator capacities are actually decision variables in capacity planning studies. In this paper, we study the effect of time resolution and solar PV penetration using a planning model that accounts for the full distribution of generator outages and solar resource variability. We also describe a modification of a standard deterministic planning model that enforces a resource adequacy target through a reserve margin constraint. Our numerical experiments show that at least 50 days worth of data are necessary to approximate the results of the full-resolution model with a maximum error of 2.5% on costs and capacity. We also show that the amount of displaced capacity of conventional generation decreases rapidly as the penetration of solar PV increases. We find that using an exogenously defined and constant capacity value based on time-series data can yield relatively accurate results for small penetration levels. For higher penetration levels, the modified deterministic planning model better captures avoided costs and the decreasing value of solar PV. C1 [Munoz, Francisco D.] Univ Adolfo Ibanez, Fac Sci & Engn, Ind Engn & Operat Grp IE&O, Santiago 7910000, Chile. [Munoz, Francisco D.] Sandia Natl Labs, Dept Discrete Math & Optimizat, Albuquerque, NM 87185 USA. [Mills, Andrew D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Elect Markets & Policy Grp, Berkeley, CA 94720 USA. RP Munoz, FD (reprint author), Univ Adolfo Ibanez, Fac Sci & Engn, Ind Engn & Operat Grp IE&O, Santiago 7910000, Chile. EM fdmunoz@uai.cl; admills@lbl.gov RI FONDAP, SERC Chile/A-9133-2016; Mills, Andrew/B-3469-2016 OI Mills, Andrew/0000-0002-9065-0458 FU U.S. Department of Energy (DOE) Solar Energy Technologies Office as part of the DOE SunShot Initiative; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94-AL85000]; [CONICYT/FONDAP/15110019] FX This work was supported by the U.S. Department of Energy (DOE) Solar Energy Technologies Office as part of the DOE SunShot Initiative and CONICYT/FONDAP/15110019 (SERC-CHILE). 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-AC04-94-AL85000. Paper no. TSTE-00081-2015. NR 69 TC 4 Z9 4 U1 2 U2 5 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3029 J9 IEEE T SUSTAIN ENERG JI IEEE Trans. Sustain. Energy PD OCT PY 2015 VL 6 IS 4 BP 1574 EP 1585 DI 10.1109/TSTE.2015.2456019 PG 12 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Electrical & Electronic SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA CR9MS UT WOS:000361680800041 ER PT J AU Alshibli, KA Druckrey, AM Al-Raoush, RI Weiskittel, T Lavrik, NV AF Alshibli, Khalid A. Druckrey, Andrew M. Al-Raoush, Riyadh I. Weiskittel, Taylor Lavrik, Nickolay V. TI Quantifying Morphology of Sands Using 3D Imaging SO JOURNAL OF MATERIALS IN CIVIL ENGINEERING LA English DT Article DE Surface roughness; Sphericity; Roundness; Shape; Sand; Granular materials; Friction; Microscopic analysis; Three-dimensional (3D); Synchrotron computed tomography ID TEXTURE CLASSIFICATION; GRANULAR-MATERIALS; SHAPE; MICROSCOPY; PARTICLES; ROUGHNESS; ROUNDNESS; VOLUME AB Particle morphology plays a significant role in influencing engineering behavior of granular materials. Surface texture, roundness, and sphericity represent distinct multiscale measures needed to fully describe particle morphology. Most studies reported in the literature rely on two-dimensional (2D) projected images of particles with a few three-dimensional (3D) images that mostly focused on relatively large-size aggregate samples. In this paper, 3D synchrotron microcomputed tomography (SMT) was used to acquire high-resolution images of glass beads, F-35 Ottawa sand, #1 dry glass sand, GS#40 Columbia sand, Toyoura sand, and Hostun RF sand. New roundness and sphericity indexes are proposed and calculated for the samples based on 3D measurements of surface area, volume, and three orthogonal diameters of particles. In addition, the surface texture of particles were measured using optical interferometry technique. The measurements reported in this paper can serve as a good source for other researchers working on sands to build on these intrinsic particle properties to link engineering behavior of sands to their morphology. (C) 2014 American Society of Civil Engineers. C1 [Alshibli, Khalid A.; Druckrey, Andrew M.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. [Al-Raoush, Riyadh I.] Qatar Univ, Dept Civil & Architectural Engn, Doha, Qatar. [Weiskittel, Taylor] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Lavrik, Nickolay V.] Oak Ridge Natl Lab, CNMS Nanofabricat Res Lab, Oak Ridge, TN 37831 USA. RP Alshibli, KA (reprint author), Univ Tennessee, Dept Civil & Environm Engn, 325 John Tickle Bldg, Knoxville, TN 37996 USA. EM Alshibli@utk.edu; adruckre@utk.edu; Riyadh@qu.edu.qa; tweiski1@utk.edu; lavriknv@ornl.gov RI Lavrik, Nickolay/B-5268-2011; OI Lavrik, Nickolay/0000-0002-9543-5634; Weiskittel, Taylor/0000-0003-3682-0628 FU National Science Foundation [CMMI-1266230]; GeoSoilEnviroCARS (Sector 13); National Science Foundation, Earth Sciences [EAR-1128799]; U.S. Department of Energy (DOE), Geosciences [DE-FG02-94ER14466]; DOE [DE-AC02-06CH11357]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX This material is based on work supported by the National Science Foundation under Grant No. CMMI-1266230. 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. The SMT images presented in this paper were collected using the X-ray Operations and Research Beamline Station 13-BMD at Argonne Photon Source (APS), Argonne National Laboratory. We thank Dr. Mark Rivers of APS for help in performing the SMT scans. We also acknowledge the support of GeoSoilEnviroCARS (Sector 13), which is supported by the National Science Foundation, Earth Sciences (EAR-1128799), and the U.S. Department of Energy (DOE), Geosciences (DE-FG02-94ER14466). Use of the Advanced Photon Source, an Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory, was supported by DOE under Contract No. DE-AC02-06CH11357. Surface texture measurements were conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 34 TC 2 Z9 2 U1 1 U2 12 PU ASCE-AMER SOC CIVIL ENGINEERS PI RESTON PA 1801 ALEXANDER BELL DR, RESTON, VA 20191-4400 USA SN 0899-1561 EI 1943-5533 J9 J MATER CIVIL ENG JI J. Mater. Civ. Eng. PD OCT PY 2015 VL 27 IS 10 AR 04014275 DI 10.1061/(ASCE)MT.1943-5533.0001246 PG 10 WC Construction & Building Technology; Engineering, Civil; Materials Science, Multidisciplinary SC Construction & Building Technology; Engineering; Materials Science GA CS0JL UT WOS:000361745200018 ER PT J AU Thompson, AW Crow, MJ Wadey, B Arens, C Turkarslan, S Stolyar, S Elliott, N Petersen, TW van den Engh, G Stahl, DA Baliga, NS AF Thompson, Anne W. Crow, Matthew J. Wadey, Brian Arens, Christina Turkarslan, Serdar Stolyar, Sergey Elliott, Nicholas Petersen, Timothy W. van den Engh, Ger Stahl, David A. Baliga, Nitin S. TI A method to analyze, sort, and retain viability of obligate anaerobic microorganisms from complex microbial communities SO JOURNAL OF MICROBIOLOGICAL METHODS LA English DT Article DE Anaerobic microorganism; Flow cytometry; Controlled-environment sorting; Single cells ID DESULFOVIBRIO-VULGARIS; EVOLUTION; MUTUALISM; GROWTH AB A high speed flow cytometric cell sorter was modified to maintain a controlled anaerobic environment. This technology enabled coupling of the precise high-throughput analytical and cell separation capabilities of flow cytometry to the assessment of cell viability of evolved lineages of obligate anaerobic organisms from cocultures. (C) 2015 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/). C1 [Thompson, Anne W.; Arens, Christina; Turkarslan, Serdar; Stolyar, Sergey; Baliga, Nitin S.] Inst Syst Biol, Seattle, WA 98109 USA. [Crow, Matthew J.; Wadey, Brian; Petersen, Timothy W.] Adv Cytometry Grp, BD Biosci, Seattle, WA USA. [Elliott, Nicholas; Stahl, David A.] Univ Washington, Dept Civil & Environm Engn, Seattle, WA 98195 USA. [van den Engh, Ger] Ctr Marine Cytometry, Birdsview, WA USA. [Baliga, Nitin S.] Univ Washington, Dept Biol, Seattle, WA 98195 USA. [Baliga, Nitin S.] Univ Washington, Dept Microbiol, Seattle, WA 98195 USA. [Baliga, Nitin S.] Univ Washington, Mol & Cellular Biol Program, Seattle, WA 98195 USA. [Baliga, Nitin S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Thompson, AW (reprint author), Inst Syst Biol, Seattle, WA 98109 USA. EM athompso@systemsbiology.org FU ENIGMA - Ecosystems and Networks Integrated with Genes and Molecular Assemblies, a Scientific Focus Area at Lawrence Berkeley National Laboratory by the U.S. Department of Energy, Office of Science, Office of Biological & Environmental Research [DE-AC02-05CH11231]; National Institutes of Health [2P50GM076547] FX Support was provided by ENIGMA - Ecosystems and Networks Integrated with Genes and Molecular Assemblies (http://enigma.lbl.gov), a Scientific Focus Area at Lawrence Berkeley National Laboratory under contract number DE-AC02-05CH11231 by the U.S. Department of Energy, Office of Science, Office of Biological & Environmental Research and the National Institutes of Health through award 2P50GM076547. NR 16 TC 0 Z9 0 U1 2 U2 9 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-7012 EI 1872-8359 J9 J MICROBIOL METH JI J. Microbiol. Methods PD OCT PY 2015 VL 117 BP 74 EP 77 DI 10.1016/j.mimet.2015.07.009 PG 4 WC Biochemical Research Methods; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA CS1XA UT WOS:000361861000014 PM 26187776 ER PT J AU Twagirayezu, S Cich, MJ Sears, TJ McRaven, CP Hall, GE AF Twagirayezu, Sylvestre Cich, Matthew J. Sears, Trevor J. McRaven, Christopher P. Hall, Gregory E. TI Frequency-comb referenced spectroscopy of v(4)- and v(5)-excited hot bands in the 1.5 mu m spectrum of C2H2 SO JOURNAL OF MOLECULAR SPECTROSCOPY LA English DT Article DE Acetylene; Vibrational spectroscopy; Energy levels; Frequency comb; Perturbations; Sub-Doppler spectroscopy; Lamb dip ID VIBRATION-ROTATION ANALYSIS; ABSORPTION-SPECTRUM; BENDING VIBRATIONS; ACETYLENE; (C2H2)-C-12; ABUNDANCES; PROFILES; DATABASE; REGION; CM(-1) AB Doppler-free transition frequencies for v(4)- and v(5)-excited hot bands have been measured in the v(1) + v(3) band region of the spectrum of acetylene using saturation dip spectroscopy with an extended cavity diode laser referenced to a frequency comb. The frequency accuracy of the measured transitions, as judged from line shape model fits and comparison to known frequencies in the v(1) + v(3) band itself, is between 3 and 22 kHz. This is some three orders of magnitude improvement on the accuracy and precision of previous line position estimates that were derived from the analysis of high-resolution Fourier transform infrared absorption spectra. Comparison to transition frequencies computed from constants derived from published Fourier transform infrared spectra shows that some upper rotational energy levels suffer specific perturbations causing energy level shifts of up to several hundred MHz. These perturbations are due to energy levels of the same rotational quantum number derived from nearby vibrational levels that become degenerate at specific energies. Future identification of the perturbing levels will provide accurate relative energies of excited vibrational levels of acetylene in the 7100-7600 cm(-1) energy region. (C) 2015 Elsevier Inc. All rights reserved. C1 [Twagirayezu, Sylvestre; Sears, Trevor J.; McRaven, Christopher P.; Hall, Gregory E.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Cich, Matthew J.; Sears, Trevor J.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. RP Sears, TJ (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM sears@bnl.gov RI Sears, Trevor/B-5990-2013; Hall, Gregory/D-4883-2013; Twagirayezu, Sylvestre/Q-4651-2016 OI Sears, Trevor/0000-0002-5559-0154; Hall, Gregory/0000-0002-8534-9783; FU Division of Chemical Sciences, Geosciences and Biosciences within Offices of Basic Energy Sciences, Office of Sciences, U.S. Department of Energy [DE-AC02-98CH10886, DE-SC00012704] FX Work at Brookhaven National Laboratory is funded by the Division of Chemical Sciences, Geosciences and Biosciences within the Offices of Basic Energy Sciences, Office of Sciences, U.S. Department of Energy under Contract Nos. DE-AC02-98CH10886 and DE-SC00012704. We are most grateful to Prof. M. Herman (U. Bruxelles) and Prof. D.S. Perry (U. of Akron) for providing us with detailed results from their work and helpful discussions. We also thank Dr. D. Forthomme (BNL) for many helpful suggestions. NR 38 TC 6 Z9 6 U1 1 U2 13 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0022-2852 EI 1096-083X J9 J MOL SPECTROSC JI J. Mol. Spectrosc. PD OCT PY 2015 VL 316 BP 64 EP 71 DI 10.1016/j.jms.2015.06.010 PG 8 WC Physics, Atomic, Molecular & Chemical; Spectroscopy SC Physics; Spectroscopy GA CR8ZY UT WOS:000361644200009 ER PT J AU Miller, NJ McGowan, TK AF Miller, Naomi J. McGowan, Terry K. TI Correspondence: Glare in pedestrian-friendly outdoor lighting SO LIGHTING RESEARCH & TECHNOLOGY LA English DT Letter C1 [Miller, Naomi J.] Pacific NW Natl Lab, Portland, OR 97204 USA. [McGowan, Terry K.] Lighting Ideas, Cleveland Hts, OH USA. RP Miller, NJ (reprint author), Pacific NW Natl Lab, Portland, OR 97204 USA. NR 0 TC 0 Z9 0 U1 1 U2 7 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1477-1535 EI 1477-0938 J9 LIGHTING RES TECHNOL JI Lighting Res. Technol. PD OCT PY 2015 VL 47 IS 6 BP 760 EP 762 DI 10.1177/1477153515602199 PG 3 WC Construction & Building Technology; Optics SC Construction & Building Technology; Optics GA CS0PT UT WOS:000361765000011 ER PT J AU Wang, Z Gao, MC Ma, SG Yang, HJ Wang, ZH Ziomek-Moroz, M Qiao, JW AF Wang, Z. Gao, M. C. Ma, S. G. Yang, H. J. Wang, Z. H. Ziomek-Moroz, M. Qiao, J. W. TI Effect of cold rolling on the microstructure and mechanical properties of Al0.25CoCrFe1.25Ni1.25 high-entropy alloy SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE High-entropy alloys; Cold-rolling; Mechanical characterization; Fracture; CALPHAD ID MULTIPRINCIPAL ELEMENTS; PHASE-STABILITY; TENSILE; AL0.5COCRCUFENI; SYSTEM; STEEL; RECRYSTALLIZATION; BEHAVIORS; EVOLUTION; TEXTURE AB Cold rolling can break down the as-cast dendrite microstructure and thus may have pronounced impact on the mechanical behavior of the alloy. In the present study, the effect of cold rolling on the microstructure and mechanical properties of Al0.25CoCrFe1.25Ni1.25 high-entropy alloy in the face-centered cubic structure was investigated. With increasing the thickness reduction from cold rolling, the hardness, the yield strength, and the fracture strength increased at the cost of reducing ductility. At the thickness reduction of 80%, the tensile strength (hardness) was 702 MPa (406 MPa), 1.62 (2.43) times that in the as-cast condition. Compared to traditional alloys, Al0.25CoCrFe1.25Ni1.25 has the highest hardening rate with respect to CR thickness reduction. The phase relation and the mixing properties of Gibbs free energy, enthalpy and entropy of AlxCoCrFe1.25Ni1.25 were predicted using the CALPHAD method. Crown Copyright (C) 2015 Published by Elsevier B.V. All rights reserved. C1 [Wang, Z.; Yang, H. J.; Qiao, J. W.] Taiyuan Univ Technol, Coll Mat Sci & Engn, Lab Appl Phys & Mech Adv Mat, Taiyuan 030024, Peoples R China. [Wang, Z.; Qiao, J. W.] Taiyuan Univ Technol, Minist Educ, Key Lab Interface Sci & Engn Adv Mat, Taiyuan 030024, Peoples R China. [Gao, M. C.; Ziomek-Moroz, M.] Natl Energy Technol Lab, Albany, OR 97321 USA. [Gao, M. C.] AECOM Corp, Albany, OR 97321 USA. [Ma, S. G.; Wang, Z. H.] Taiyuan Univ Technol, Inst Appl Mech & Biomed Engn, Taiyuan 030024, Peoples R China. RP Qiao, JW (reprint author), Taiyuan Univ Technol, Coll Mat Sci & Engn, Lab Appl Phys & Mech Adv Mat, Taiyuan 030024, Peoples R China. EM qiaojunwei@gmail.com FU National Natural Science Foundation of China [51371122, 51401141, 11390362]; Program for the Innovative Talents of Higher Learning Institutions of Shanxi; Youth Natural Science Foundation of Shanxi Province, China [2015021005, 2014021017-3]; State Key Lab of Advanced Metals and Materials [2013-Z03]; Cross-Cutting Technologies Program of the National Energy Technology Laboratory's (NEIL) under the RES [DE-FE-0004000] FX J.W.Q. would like to acknowledge the financial support of National Natural Science Foundation of China (No. 51371122), Program for the Innovative Talents of Higher Learning Institutions of Shanxi (2013), and the Youth Natural Science Foundation of Shanxi Province, China (No. 2015021005). H.J.Y. would like to acknowledge the financial support from the National Natural Science Foundation of China (No. 51401141), State Key Lab of Advanced Metals and Materials (No. 2013-Z03), and the Youth Natural Science Foundation of Shanxi Province, China (No. 2014021017-3). Z. H.W. would like to acknowledge the National Natural Science Foundation of China (Grant no. 11390362). M.C.G. acknowledges the support of the Cross-Cutting Technologies Program of the National Energy Technology Laboratory's (NEIL) under the RES contract DE-FE-0004000 and Jeff Hawk for discussions on high entropy alloys. NR 37 TC 3 Z9 3 U1 6 U2 34 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 OCT 1 PY 2015 VL 645 BP 163 EP 169 DI 10.1016/j.msea.2015.07.088 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA CR8DS UT WOS:000361581900020 ER PT J AU Henderson, HB Rios, O Ludtka, GM Manuel, MV AF Henderson, Hunter B. Rios, Orlando Ludtka, Gerard M. Manuel, Michele V. TI Investigation and Analytical Description of Acoustic Production by Magneto-Acoustic Mixing Technology SO METALLURGICAL AND MATERIALS TRANSACTIONS B-PROCESS METALLURGY AND MATERIALS PROCESSING SCIENCE LA English DT Article ID ELECTROMAGNETIC VIBRATION TECHNIQUE; STATIONARY MAGNETIC-FIELDS; AZ91D MAGNESIUM ALLOYS; ALUMINUM-ALLOYS; MATRIX NANOCOMPOSITES; CAVITATION BUBBLES; LIGHT ALLOYS; SOLIDIFICATION; FREQUENCY; DYNAMICS AB Magneto-Acoustic Mixing Technology is a novel manufacturing method that combines two magnetic fields to produce high-intensity sonication for liquid-state materials processing. This method may be adapted to the manufacture of various materials that benefit from a combination of high temperature, magnetic fields, and acoustic energy. In this work, acoustic generation mechanisms are described in detail and found to be dependent on the skin depth of the induction currents. Analytical models of acoustic pressure are derived, based on two mutually exclusive vibration mechanisms, crucible and melt vibration. Additionally, grain size evidence of acoustic pressure distribution is presented as preliminary model validation. C1 [Henderson, Hunter B.; Manuel, Michele V.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Rios, Orlando] Oak Ridge Natl Lab, Deposit Sci Grp, Oak Ridge, TN USA. [Rios, Orlando] Univ Tennessee, Oak Ridge Natl Lab, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Ludtka, Gerard M.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA. RP Manuel, MV (reprint author), Univ Florida, Dept Mat Sci & Engn, 100 Rhines Hall,POB 116400, Gainesville, FL 32611 USA. EM mmanuel@mse.ufl.edu RI Rios, Orlando/E-6856-2017 OI Rios, Orlando/0000-0002-1814-7815 FU Advanced Manufacturing Office (AMO) in the Office of Energy Efficiency and Renewable Energy (EERE), as part of the Department of Energy (DOE); National Science Foundation [DMR-0845868]; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office [DE-AC05-00OR22725]; UT-Battelle, LLC. FX The authors would like to thank Dr. Zachary L Bryan for his experimental support and Professors Curtis Taylor and Simon Phillpot for their thoughtful comments. The authors acknowledge support by the Advanced Manufacturing Office (AMO) in the Office of Energy Efficiency and Renewable Energy (EERE), as part of the Department of Energy (DOE). Facilities were provided by the Manufacturing Demonstration Facility (MDF) at Oak Ridge National Laboratory (ORNL). This material is based upon work supported by the National Science Foundation under grant numbers DMR-0845868. The research sponsored was in part by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office, under contract DE-AC05-00OR22725 with UT-Battelle, LLC. NR 56 TC 0 Z9 0 U1 0 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5615 EI 1543-1916 J9 METALL MATER TRANS B JI Metall. Mater. Trans. B-Proc. Metall. Mater. Proc. Sci. PD OCT PY 2015 VL 46 IS 5 BP 2020 EP 2027 DI 10.1007/s11663-015-0359-1 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CR7VD UT WOS:000361558700004 ER PT J AU Wan, Y Guo, Z Zhu, T Yan, SX Johnson, J Huang, LB AF Wan, Yan Guo, Zhi Zhu, Tong Yan, Suxia Johnson, Justin Huang, Libai TI Cooperative singlet and triplet exciton transport in tetracene crystals visualized by ultrafast microscopy SO NATURE CHEMISTRY LA English DT Article ID ORGANIC SEMICONDUCTORS; ENERGY-TRANSFER; ANTHRACENE-CRYSTALS; DIFFUSION LENGTH; FISSION; DYNAMICS; FILMS; FLUORESCENCE; ANNIHILATION; YIELD AB Singlet fission presents an attractive solution to overcome the Shockley-Queisser limit by generating two triplet excitons from one singlet exciton. However, although triplet excitons are long-lived, their transport occurs through a Dexter transfer, making them slower than singlet excitons, which travel by means of a Forster mechanism. A thorough understanding of the interplay between singlet fission and exciton transport is therefore necessary to assess the potential and challenges of singlet-fission utilization. Here, we report a direct visualization of exciton transport in single tetracene crystals using transient absorption microscopy with 200 fs time resolution and 50 nm spatial precision. These measurements reveal a new singlet-mediated transport mechanism for triplets, which leads to an enhancement in effective triplet exciton diffusion of more than one order of magnitude on picosecond to nanosecond timescales. These results establish that there are optimal energetics of singlet and triplet excitons that benefit both singlet fission and exciton diffusion. C1 [Wan, Yan; Zhu, Tong; Huang, Libai] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA. [Guo, Zhi; Yan, Suxia] Univ Notre Dame, Radiat Lab, Notre Dame, IN 46556 USA. [Johnson, Justin] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Huang, LB (reprint author), Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA. EM libai-huang@purdue.edu RI Guo, Zhi/E-3405-2015 FU Purdue University; Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences of the US Department of Energy [DE-FC02-04ER15533, DE-AC36-08GO28308] FX L.H. acknowledges start-up funding from Purdue University. The authors acknowledge the Division of Chemical Sciences, Geosciences and Biosciences, Office of Basic Energy Sciences of the US Department of Energy for funding work carried out at the Radiation Laboratory at the University of Notre Dame and at National Renewable Energy Laboratory under grant no. DE-FC02-04ER15533 and DE-AC36-08GO28308, respectively. The authors thank J. Parkhill for discussions and J. Mei for the TIPS pentacene sample. NR 50 TC 31 Z9 31 U1 27 U2 118 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1755-4330 EI 1755-4349 J9 NAT CHEM JI Nat. Chem. PD OCT PY 2015 VL 7 IS 10 BP 785 EP 792 DI 10.1038/NCHEM.2348 PG 8 WC Chemistry, Multidisciplinary SC Chemistry GA CS0MC UT WOS:000361753200007 PM 26391077 ER PT J AU Kalinin, SV Sumpter, BG Archibald, RK AF Kalinin, Sergei V. Sumpter, Bobby G. Archibald, Richard K. TI Big-deep-smart data in imaging for guiding materials design SO NATURE MATERIALS LA English DT Article ID ELECTRON-MICROSCOPY; QUANTUM-CHEMISTRY; INVERSE PROBLEMS; QUASI-CRYSTALS; RESOLUTION; SUPERCONDUCTIVITY; POLARIZATION; PRECISION; NETWORKS; SCIENCE AB Harnessing big data, deep data, and smart data from state-of-the-art imaging might accelerate the design and realization of advanced functional materials. Here we discuss new opportunities in materials design enabled by the availability of big data in imaging and data analytics approaches, including their limitations, in material systems of practical interest. We specifically focus on how these tools might help realize new discoveries in a timely manner. Such methodologies are particularly appropriate to explore in light of continued improvements in atomistic imaging, modelling and data analytics methods. C1 [Kalinin, Sergei V.; Sumpter, Bobby G.; Archibald, Richard K.] Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN 37831 USA. [Kalinin, Sergei V.; Sumpter, Bobby G.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Sumpter, Bobby G.; Archibald, Richard K.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Kalinin, SV (reprint author), Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN 37831 USA. EM sergei2@ornl.gov RI Sumpter, Bobby/C-9459-2013; Kalinin, Sergei/I-9096-2012; Archibald, Rick/I-6238-2016 OI Sumpter, Bobby/0000-0001-6341-0355; Kalinin, Sergei/0000-0001-5354-6152; Archibald, Rick/0000-0002-4538-9780 FU Laboratory Directed Research and Development Program of Oak Ridge National Laboratory; DOE Office of Science User Facility at ORNL [DE-AC05-00OR22725] FX The authors thank A. Borisevich, H. Christen, J. Morris, and D. Levy, as well as multiple colleagues at ORNL and elsewhere for valuable discussions. R.K.A. acknowledges The Compute and Data Environment (CADES) for continuous support. E. Strelcov and R. Vasudevan are gratefully acknowledged for help with figure preparation. Research 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. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. The algorithmic aspects were sponsored by the applied mathematics program at the DOE and the computational aspects made use of the Oak Ridge Leadership Computing Facility, a DOE Office of Science User Facility at ORNL supported under contract no. DE-AC05-00OR22725. NR 90 TC 17 Z9 17 U1 18 U2 88 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD OCT PY 2015 VL 14 IS 10 BP 973 EP 980 DI 10.1038/NMAT4395 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA CS0SF UT WOS:000361771800014 PM 26395941 ER PT J AU Wang, Y Richards, WD Ong, SP Miara, LJ Kim, JC Mo, YF Ceder, G AF Wang, Yan Richards, William Davidson Ong, Shyue Ping Miara, Lincoln J. Kim, Jae Chul Mo, Yifei Ceder, Gerbrand TI Design principles for solid-state lithium superionic conductors SO NATURE MATERIALS LA English DT Article ID GLASS-CERAMIC ELECTROLYTES; THIN-FILM LITHIUM; IONIC-CONDUCTIVITY; CRYSTAL-STRUCTURE; RECHARGEABLE BATTERIES; PHASE-STABILITY; LISICON; LI7LA3ZR2O12; LI10GEP2S12; DYNAMICS AB Lithium solid electrolytes can potentially address two key limitations of the organic electrolytes used in today's lithium-ion batteries, namely, their flammability and limited electrochemical stability. However, achieving a Li+ conductivity in the solid state comparable to existing liquid electrolytes (>1mS cm(-1)) is particularly challenging. In this work, we reveal a fundamental relationship between anion packing and ionic transport in fast Li-conducting materials and expose the desirable structural attributes of good Li-ion conductors. We find that an underlying body-centred cubic-like anion framework, which allows direct Li hops between adjacent tetrahedral sites, is most desirable for achieving high ionic conductivity, and that indeed this anion arrangement is present in several known fast Li-conducting materials and other fast ion conductors. These findings provide important insight towards the understanding of ionic transport in Li-ion conductors and serve as design principles for future discovery and design of improved electrolytes for Li-ion batteries. C1 [Wang, Yan; Richards, William Davidson; Ong, Shyue Ping; Kim, Jae Chul; Mo, Yifei; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. [Ong, Shyue Ping] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA. [Miara, Lincoln J.] Samsung Adv Inst Technol USA, Cambridge Ctr 1, Cambridge, MA 02142 USA. [Mo, Yifei] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. [Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Ceder, Gerbrand] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Ceder, G (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. EM gceder@berkeley.edu RI Wang, Yan/G-8061-2011; Ong, Shyue Ping/D-7573-2014; Mo, Yifei/F-5671-2011 OI Wang, Yan/0000-0002-8648-2172; Ong, Shyue Ping/0000-0001-5726-2587; Mo, Yifei/0000-0002-8162-4629 FU Samsung Advanced Institute of Technology FX This work was supported by the Samsung Advanced Institute of Technology. Computational resources from the National Energy Research Scientific Computing Center (NERSC) and from the Extreme Science and Engineering Discovery Environment (XSEDE) are gratefully acknowledged. NR 48 TC 77 Z9 77 U1 92 U2 467 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD OCT PY 2015 VL 14 IS 10 BP 1026 EP + DI 10.1038/NMAT4369 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA CS0SF UT WOS:000361771800023 PM 26280225 ER PT J AU Zhang, SY Bellinger, AM Glettig, DL Barman, R Lee, YAL Zhu, JH Cleveland, C Montgomery, VA Gu, L Nash, LD Maitland, DJ Langer, R Traverso, G AF Zhang, Shiyi Bellinger, Andrew M. Glettig, Dean L. Barman, Ross Lee, Young-Ah Lucy Zhu, Jiahua Cleveland, Cody Montgomery, Veronica A. Gu, Li Nash, Landon D. Maitland, Duncan J. Langer, Robert Traverso, Giovanni TI A pH-responsive supramolecular polymer gel as an enteric elastomer for use in gastric devices SO NATURE MATERIALS LA English DT Article ID DRUG-DELIVERY SYSTEMS; BIOENTERICS INTRAGASTRIC BALLOON; RELEASE COATINGS; DOSAGE FORMS; RESIDENCE; RETENTION; DOGS; BOND AB Devices resident in the stomach-used for a variety of clinical applications including nutritional modulation for bariatrics, ingestible electronics for diagnosis and monitoring, and gastric-retentive dosage forms for prolonged drug delivery-typically incorporate elastic polymers to compress the devices during delivery through the oesophagus and other narrow orifices in the digestive system. However, in the event of accidental device fracture or migration, the non-degradable nature of these materials risks intestinal obstruction. Here, we show that an elastic, pH-responsive supramolecular gel remains stable and elastic in the acidic environment of the stomach but can be dissolved in the neutral-pH environment of the small and large intestines. In a large animal model, prototype devices with these materials as the key component demonstrated prolonged gastric retention and safe passage. These enteric elastomers should increase the safety profile for a wide range of gastric-retentive devices. C1 [Zhang, Shiyi; Bellinger, Andrew M.; Glettig, Dean L.; Barman, Ross; Lee, Young-Ah Lucy; Cleveland, Cody; Montgomery, Veronica A.; Gu, Li; Langer, Robert; Traverso, Giovanni] MIT, Dept Chem Engn, Cambridge, MA 02139 USA. [Zhang, Shiyi; Bellinger, Andrew M.; Glettig, Dean L.; Barman, Ross; Lee, Young-Ah Lucy; Cleveland, Cody; Montgomery, Veronica A.; Gu, Li; Langer, Robert; Traverso, Giovanni] MIT, Koch Inst Integrat Canc Res, Cambridge, MA 02139 USA. [Bellinger, Andrew M.] Harvard Univ, Sch Med, Brigham & Womens Hosp, Cardiovasc Div,Dept Med, Boston, MA 02115 USA. [Barman, Ross; Traverso, Giovanni] Harvard Univ, Sch Med, Massachusetts Gen Hosp, Div Gastroenterol, Boston, MA 02114 USA. [Zhu, Jiahua] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Nash, Landon D.; Maitland, Duncan J.] Texas A&M Univ, Biomed Device Lab, Dept Biomed Engn, College Stn, TX 77843 USA. [Langer, Robert] MIT, Harvard Mit Div Hlth Sci & Technol, Cambridge, MA 02139 USA. RP Langer, R (reprint author), MIT, Dept Chem Engn, Cambridge, MA 02139 USA. EM rlanger@mit.edu; ctraverso@partners.org RI Zhu, Jiahua/F-3204-2012 OI Zhu, Jiahua/0000-0003-2889-3421 FU Bill and Melinda Gates Foundation [OPP1096734]; NIH [EB000244, T32 5T32HL007604-29]; Alexander von Humboldt Foundation under the Max Planck Research Award; Federal Ministry of Education and Research; Laboratory Directed Research and Development program at Oak Ridge National Laboratory; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy; US DOE [DE-AC02-06CH11357] FX This work was funded in part by the Bill and Melinda Gates Foundation Grant OPP1096734 (to R.L.) and the NIH Grant EB000244 (to R.L.). The paper was partly sponsored by the Alexander von Humboldt Foundation under the auspices of the Max Planck Research Award to R.L. funded by the Federal Ministry of Education and Research. A.M.B. was supported in part by NIH T32 5T32HL007604-29. J.Z. was supported by the Laboratory Directed Research and Development program at Oak Ridge National Laboratory, which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. Use of the Advanced Photon Source, an Office of Science User Facility operated for the US Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the US DOE under Contract No. DE-AC02-06CH11357. We would like to thank J. Haupt and M. Jamiel for expert veterinary support. We are indebted to L. Wood, P. Eckhoff, D. Hartman, S. Kern, S. Hershenson and B. Nikolic for fruitful discussions that stimulated the development of this material. The findings and conclusions reported in this paper are those of the authors and do not necessarily reflect positions or policies of the Bill and Melinda Gates Foundation. NR 44 TC 31 Z9 33 U1 40 U2 182 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1476-1122 EI 1476-4660 J9 NAT MATER JI Nat. Mater. PD OCT PY 2015 VL 14 IS 10 BP 1065 EP + DI 10.1038/NMAT4355 PG 9 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA CS0SF UT WOS:000361771800028 PM 26213897 ER PT J AU Cui, XH Yang, NH Wang, ZB Hu, C Zhu, WP Li, HJ Ji, YJ Liu, C AF Cui, Xiaohui Yang, Nanhai Wang, Zhibo Hu, Cheng Zhu, Weiping Li, Hanjie Ji, Yujie Liu, Cheng TI Chinese social media analysis for disease surveillance SO PERSONAL AND UBIQUITOUS COMPUTING LA English DT Article DE Social media; Chinese; SVMLIGHT; Classification; Prediction; Flu ID RETRIEVAL; WEB AB It is reported that there are hundreds of thousands of deaths caused by seasonal flu all around the world every year. More other diseases such as chickenpox, malaria, etc. are also serious threats to people's physical and mental health. There are 250,000-500,000 deaths every year around the world. Therefore proper techniques for disease surveillance are highly demanded. Recently, social media analysis is regarded as an efficient way to achieve this goal, which is feasible since growing number of people have been posting their health information on social media such as blogs, personal websites, etc. Previous work on social media analysis mainly focused on English materials but hardly considered Chinese materials, which hinders the application of such technique to Chinese people. In this paper, we proposed a new method of Chinese social media analysis for disease surveillance. More specifically, we compared different kinds of methods in the process of classification and then proposed a new way to process Chinese text data. The Chinese Sina micro-blog data collected from September to December 2013 are used to validate the effectiveness of the proposed method. The results show that a high classification precision of 87.49 % in average has been obtained. Comparing with the data from the authority, Chinese National Influenza Center, we can predict the outbreak time of flu 5 days earlier. C1 [Cui, Xiaohui; Yang, Nanhai; Wang, Zhibo; Hu, Cheng; Zhu, Weiping; Li, Hanjie; Ji, Yujie] Wuhan Univ, Int Sch Software, Wuhan 430079, Peoples R China. [Wang, Zhibo] E China Inst Technol, Software Coll, Nanchang 330013, Peoples R China. [Liu, Cheng] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Cui, XH (reprint author), Wuhan Univ, Int Sch Software, Wuhan 430079, Peoples R China. EM xcui@whu.edu.cn FU National Nature Science Foundation of China [61440054]; Fundamental Research Funds for the Central Universities of China [216-274213]; Nature Science Foundation of Hubei, China [2014CFA048]; Outstanding Academic Talents Startup Funds of Wuhan University [216-410100003, 216-410100004] FX This research is supported in part by National Nature Science Foundation of China No. 61440054, Fundamental Research Funds for the Central Universities of China No. 216-274213, and Nature Science Foundation of Hubei, China No. 2014CFA048. Outstanding Academic Talents Startup Funds of Wuhan University, No. 216-410100003 and 216-410100004. NR 26 TC 2 Z9 2 U1 0 U2 12 PU SPRINGER LONDON LTD PI LONDON PA 236 GRAYS INN RD, 6TH FLOOR, LONDON WC1X 8HL, ENGLAND SN 1617-4909 EI 1617-4917 J9 PERS UBIQUIT COMPUT JI Pers. Ubiquitous Comput. PD OCT PY 2015 VL 19 IS 7 BP 1125 EP 1132 DI 10.1007/s00779-015-0877-5 PG 8 WC Computer Science, Information Systems; Telecommunications SC Computer Science; Telecommunications GA CR9DL UT WOS:000361653300014 ER PT J AU Gaudana, SB Zarzycki, J Moparthi, VK Kerfeld, CA AF Gaudana, Sandeep B. Zarzycki, Jan Moparthi, Vamsi K. Kerfeld, Cheryl A. TI Bioinformatic analysis of the distribution of inorganic carbon transporters and prospective targets for bioengineering to increase C-i uptake by cyanobacteria SO PHOTOSYNTHESIS RESEARCH LA English DT Review DE pfam; Rhodopsin; Inorganic carbon transport; Cyanobacteria; Carbon fixation; Carbon-concentrating mechanism; Genomic context; Synthetic biology; Bioinformatics ID STRAIN PCC 7942; CO2 CONCENTRATING MECHANISM; ANABAENA SENSORY RHODOPSIN; SYNECHOCYSTIS SP PCC-6803; SYNECHOCOCCUS SP PCC7942; BICARBONATE TRANSPORTER; NDH-1 COMPLEXES; HALOBACTERIUM-HALOBIUM; THERMOSYNECHOCOCCUS-ELONGATUS; CO2-CONCENTRATING MECHANISM AB Cyanobacteria have evolved a carbon-concentrating mechanism (CCM) which has enabled them to inhabit diverse environments encompassing a range of inorganic carbon (C-i: and CO2) concentrations. Several uptake systems facilitate inorganic carbon accumulation in the cell, which can in turn be fixed by ribulose 1,5-bisphosphate carboxylase/oxygenase. Here we survey the distribution of genes encoding known C-i uptake systems in cyanobacterial genomes and, using a pfam- and gene context-based approach, identify in the marine (alpha) cyanobacteria a heretofore unrecognized number of putative counterparts to the well-known C-i transporters of beta cyanobacteria. In addition, our analysis shows that there is a huge repertoire of transport systems in cyanobacteria of unknown function, many with homology to characterized C-i transporters. These can be viewed as prospective targets for conversion into ancillary C-i transporters through bioengineering. Increasing intracellular C-i concentration coupled with efforts to increase carbon fixation will be beneficial for the downstream conversion of fixed carbon into value-added products including biofuels. In addition to CCM transporter homologs, we also survey the occurrence of rhodopsin homologs in cyanobacteria, including bacteriorhodopsin, a class of retinal-binding, light-activated proton pumps. Because they are light driven and because of the apparent ease of altering their ion selectivity, we use this as an example of re-purposing an endogenous transporter for the augmentation of C-i uptake by cyanobacteria and potentially chloroplasts. C1 [Gaudana, Sandeep B.; Zarzycki, Jan; Kerfeld, Cheryl A.] Michigan State Univ, Dept Biochem & Mol Biol, DOE Plant Res Labs, E Lansing, MI 48824 USA. [Zarzycki, Jan; Kerfeld, Cheryl A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Moparthi, Vamsi K.] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. [Kerfeld, Cheryl A.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. RP Kerfeld, CA (reprint author), Michigan State Univ, Dept Biochem & Mol Biol, DOE Plant Res Labs, 612 Wilson Rd, E Lansing, MI 48824 USA. EM ckerfeld@lbl.gov FU NSF [EF1105892, MCB0851094]; US DOE [DE-AC02 05CH11231] FX The authors thank Ryan L. Leverenz, Onur Erbilgin, and Seth D. Axen for helpful discussions. This work was supported by the NSF (EF1105892 and MCB0851094) and by the US DOE contract no. DE-AC02 05CH11231. NR 74 TC 6 Z9 7 U1 4 U2 28 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0166-8595 EI 1573-5079 J9 PHOTOSYNTH RES JI Photosynth. Res. PD OCT PY 2015 VL 126 IS 1 SI SI BP 99 EP 109 DI 10.1007/s11120-014-0059-8 PG 11 WC Plant Sciences SC Plant Sciences GA CS2GA UT WOS:000361885500007 PM 25399051 ER PT J AU Kurtz, S Muller, M Jordan, D Ghosal, K Fisher, B Verlinden, P Hashimoto, J Riley, D AF Kurtz, Sarah Muller, Matthew Jordan, Dirk Ghosal, Kanchan Fisher, Brent Verlinden, Pierre Hashimoto, Jun Riley, Daniel TI Key parameters in determining energy generated by CPV modules SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE energy yield; concentrator PV; performance ratio; acceptance angle; energy rating ID SINGLE-JUNCTION; PERFORMANCE; CELLS AB We identify the key inputs and measurement data needed for accurate energy rating of concentrator photovoltaic (CPV) modules based on field observations of multiple CPV modules. Acceptance angle is shown to correlate with the observed module-level performance ratio (PR) for the modules studied. Using power ratings based on concentrator standard test conditions, PRs between 90% and 95% were observed during the summers with up to similar to 10% lower PRs during the winters. A module fabricated by Semprius showed 94% +/- 0.7% PR over almost 2 years with seasonal variation in PR of less than 1% showing how a module with relatively large acceptance angle may show very consistent average efficiency (calculated from the energy generated relative to the energy available), potentially simplifying energy ratings. The application of the results for translation of energy rating from one location to another is discussed, concluding that most of the translation differences may be correlated with temperature differences between sites with the largest variation happening when optical efficiency depends on temperature. Copyright (C) 2014 John Wiley & Sons, Ltd. C1 [Kurtz, Sarah; Muller, Matthew; Jordan, Dirk] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Ghosal, Kanchan; Fisher, Brent] Semprius, Durham, NC USA. [Verlinden, Pierre] Trina Solar, State Key Lab PV Sci & Technol, Changzhou, Peoples R China. [Hashimoto, Jun] Natl Inst Adv Ind Sci & Technol, Fukushima Renewable Energy Inst, Fukushima, Japan. [Riley, Daniel] Sandia Natl Labs, Photovolta & Distributed Syst Dept, Albuquerque, NM 87185 USA. RP Kurtz, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM sarah.kurtz@nrel.gov FU US Department of Energy [DE-AC36-99GO10337] FX The authors wish to thank J. Rodriguez for his technical assistance with the tracker and data collection and T. Silverman, M. Deceglie, and J. Wohlgemuth for their useful comments on the manuscript. This work was completed under contract no. DE-AC36-99GO10337 with the US Department of Energy. NR 21 TC 9 Z9 9 U1 1 U2 4 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD OCT PY 2015 VL 23 IS 10 BP 1250 EP 1259 DI 10.1002/pip.2544 PG 10 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CS3XI UT WOS:000362008600005 ER PT J AU Steiner, M Bosch, A Dilger, A Dimroth, F Dorsam, T Muller, M Hornung, T Siefer, G Wiesenfarth, M Bett, AW AF Steiner, Marc Boesch, Armin Dilger, Alexander Dimroth, Frank Doersam, Tobias Muller, Matt Hornung, Thorsten Siefer, Gerald Wiesenfarth, Maike Bett, Andreas W. TI FLATCON (R) CPV module with 36.7% efficiency equipped with four-junction solar cells SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE CPV module; power rating; multi-junction; concentrator cell; characterization; high efficiency ID CHROMATIC ABERRATION; FRESNEL LENSES AB In this paper we present the application of high efficiency four-junction solar cells using SOITEC bonding technology under a Fresnel lens optic and in a FLATCON (R)-type CPV module. We demonstrate very high performance. The measurement of a sub-module, consisting of a four-junction solar cell adjusted under a single Fresnel lens, showed an efficiency of 38.9%. An 829.6 cm(2) sized FLATCON (R)-type CPV module yielded in an efficiency of 35.0% and 36.7% at CSOC and CSTC, respectively. Thus, both, the sub-module and the CPV module showed record values, which prove the usefulness of high efficiency four-junction solar cells in CPV applications. Copyright (C) 2014 John Wiley & Sons, Ltd. C1 [Steiner, Marc; Boesch, Armin; Dilger, Alexander; Dimroth, Frank; Doersam, Tobias; Hornung, Thorsten; Siefer, Gerald; Wiesenfarth, Maike; Bett, Andreas W.] Fraunhofer Inst Solar Energy Syst, D-79110 Freiburg, Germany. [Muller, Matt] NREL, Golden, CO USA. RP Steiner, M (reprint author), Fraunhofer Inst Solar Energy Syst, Heidenhofstr 2, D-79110 Freiburg, Germany. EM marc.steiner@ise.fraunhofer.de FU Federal Ministry for the Economics and Energy (BMWi) [0327567A] FX The authors express their sincere thanks to the company SOITEC to yield the four-junction solar cell for our experiments. The authors are also thankful for the good cooperation with the company ORAFOL Fresnel Optics which manufactured the SoG Fresnel lenses. Last but not least we are much obliged to all the colleagues of the "III-V-Epitaxy and Solar Cell" department and of the team "Concentrator Optics PV" for their support and discussions. Eventually, we acknowledge the partial financial support for optimizing CPV modules within the KoMGen project, contract number 0327567A funded by the Federal Ministry for the Economics and Energy (BMWi). The authors are responsible for the content of this paper. NR 23 TC 9 Z9 9 U1 3 U2 13 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD OCT PY 2015 VL 23 IS 10 BP 1323 EP 1329 DI 10.1002/pip.2568 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CS3XI UT WOS:000362008600012 ER PT J AU Toor, F Oh, J Branz, HM AF Toor, Fatima Oh, Jihun Branz, Howard M. TI Efficient nanostructured 'black' silicon solar cell by copper-catalyzed metal-assisted etching SO PROGRESS IN PHOTOVOLTAICS LA English DT Article DE nanostructured silicon; antireflection; metal-assisted silicon etching; density-graded surface; silicon solar cells ID POROUS SILICON; SURFACE AB We produce low-reflectivity nanostructured 'black' silicon (bSi) using copper (Cu) nanoparticles as the catalyst for metal-assisted etching and demonstrate a 17.0%-efficient Cu-etched bSi solar cell without any vacuum-deposited anti-reflection coating. The concentration ratio of HF to H2O2 in the etch solution provides control of the nanostructure morphology. The solar-spectrum-weighted average reflection (R-ave) for bSi is as low as 3.1% on Cu-etched planar samples; we achieve lower reflectivity by nanostructuring of micron-scale pyramids. Successful Cu-based anti-reflection etching requires a concentration ratio [HF]/[H2O2] >= 3. Our 17.0%-efficient Cu-etched bSi photovoltaic cell with a pyramid-texture has a R-ave of 3% and an open circuit voltage (V-oc) of 616mV that might be further improved by reducing near-surface phosphorus (P) densities. Copyright (C) 2014 John Wiley & Sons, Ltd. C1 [Toor, Fatima; Oh, Jihun; Branz, Howard M.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Toor, F (reprint author), Univ Iowa, Dept Elect & Comp Engn, Iowa City, IA 52242 USA. EM fatima-toor@uiowa.edu FU American Recovery and Reinvestment Act (ARRA) Photovoltaic Supply Chain and Crosscutting Technologies grant under U.S. Department of Energy [DE-AC36-08GO28308] FX We gratefully acknowledge SIMS measurements by Robert Reedy, SEM measurements by Bobby To, and important technical advice from Hao-Chih Yuan and Matt Page. This work was supported by an American Recovery and Reinvestment Act (ARRA) Photovoltaic Supply Chain and Crosscutting Technologies grant under U.S. Department of Energy Contract Number DE-AC36-08GO28308. NR 22 TC 8 Z9 8 U1 2 U2 37 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1062-7995 EI 1099-159X J9 PROG PHOTOVOLTAICS JI Prog. Photovoltaics PD OCT PY 2015 VL 23 IS 10 BP 1375 EP 1380 DI 10.1002/pip.2562 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CS3XI UT WOS:000362008600018 ER PT J AU Adachi, K Klausner, JD Bristow, CC Xu, JH Ank, B Morgado, MG Watts, DH Weir, F Persing, D Mofenson, LM Veloso, VG Pilotto, JH Joao, E Nielsen-Saines, K AF Adachi, Kristina Klausner, Jeffrey D. Bristow, Claire C. Xu, Jiahong Ank, Bonnie Morgado, Mariza G. Watts, D. Heather Weir, Fred Persing, David Mofenson, Lynne M. Veloso, Valdilea G. Pilotto, Jose Henrique Joao, Esau Nielsen-Saines, Karin CA NICHD HPTN Study Team TI Chlamydia and Gonorrhea in HIV-Infected Pregnant Women and Infant HIV Transmission SO SEXUALLY TRANSMITTED DISEASES LA English DT Article ID SEXUALLY-TRANSMITTED-DISEASES; HUMAN-IMMUNODEFICIENCY-VIRUS; TO-CHILD TRANSMISSION; GENITAL-TRACT INFECTIONS; SUB-SAHARAN AFRICA; PERINATAL TRANSMISSION; TRACHOMATIS INFECTION; PRETERM BIRTH; RISK-FACTORS; PREVALENCE AB Background Sexually transmitted infections (STIs) such as Chlamydia trachomatis (CT) and Neisseria gonorrhoeae (NG) can lead to adverse pregnancy and neonatal outcomes. The prevalence of STIs and its association with HIV mother-to-child transmission (MTCT) were evaluated in a substudy analysis from a randomized, multicenter clinical trial. Methodology Urine samples from HIV-infected pregnant women collected at the time of labor and delivery were tested using polymerase chain reaction testing for the detection of CT and NG (Xpert CT/NG; Cepheid, Sunnyvale, CA). Infant HIV infection was determined by HIV DNA polymerase chain reaction at 3 months. Results Of the 1373 urine specimens, 249 (18.1%) were positive for CT and 63 (4.6%) for NG; 35 (2.5%) had both CT and NG detected. Among 117 cases of HIV MTCT (8.5% transmission), the lowest transmission rate occurred among infants born to CT- and NG-uninfected mothers (8.1%) as compared with those infected with only CT (10.7%) and both CT and NG (14.3%; P = 0.04). Infants born to CT-infected mothers had almost a 1.5-fold increased risk for HIV acquisition (odds ratio, 1.47; 95% confidence interval, 0.9-2.3; P = 0.09). Conclusions This cohort of HIV-infected pregnant women is at high risk for infection with CT and NG. Analysis suggests that STIs may predispose to an increased HIV MTCT risk in this high-risk cohort of HIV-infected women. C1 [Adachi, Kristina; Klausner, Jeffrey D.; Ank, Bonnie; Nielsen-Saines, Karin] David Geffen UCLA Sch Med, Los Angeles, CA USA. [Bristow, Claire C.] Univ Calif Los Angeles, Fielding Sch Publ Hlth, Los Angeles, CA USA. [Xu, Jiahong] Westat Corp, Rockville, MD USA. [Morgado, Mariza G.; Veloso, Valdilea G.] Fundacao Oswaldo Cruz FIOCRUZ, Rio De Janeiro, RJ, Brazil. [Watts, D. Heather] US DOE, Off Global AIDS Coordinator, Washington, DC 20585 USA. [Weir, Fred; Persing, David] Cepheid, Sunnyvale, CA USA. [Mofenson, Lynne M.] Eunice Kennedy Shriver Natl Inst Child Hlth & Hum, NIH, Bethesda, MD USA. [Pilotto, Jose Henrique] Hosp Geral Nova Iguacu, Nova Iguacu, RJ, Brazil. [Joao, Esau] Hosp Fed Servidores Estado, Rio De Janeiro, RJ, Brazil. RP Adachi, K (reprint author), Univ Calif Los Angeles, David Geffen Sch Med, Dept Pediat, Div Infect Dis, 10833 Le Conte Ave,MDCC 22-442, Los Angeles, CA 90095 USA. EM kadachi@mednet.ucla.edu FU NICHD, NIAID/NIH [HHSN267200800001C, N01-HD-8-0001, U01 AI047986]; NIAIDU01 [AI068632]; Eunice Kennedy Shriver NICHD; National Institute of Mental Health [AI068632]; Boehringer Ingelheim Pharmaceuticals Inc; GlaxoSmithKline on behalf of ViiV Healthcare; Cepheid, Sunnyvale, CA FX The NICHD HPTN 040 study was supported by NICHD Contract Nos. HHSN267200800001C (NICHD Control No. N01-HD-8-0001) and U01 AI047986 (Brazilian AIDS Prevention Trials International Network), NIAID/NIH. Overall support for the International Maternal Pediatric Adolescent AIDS Clinical Trials Group (IMPAACT) was provided by NIAIDU01 AI068632, the Eunice Kennedy Shriver NICHD, and the National Institute of Mental Health (AI068632). In addition, the parent study was supported, in part, by Boehringer Ingelheim Pharmaceuticals Inc and GlaxoSmithKline on behalf of ViiV Healthcare. This particular substudy was supported by Cepheid, Sunnyvale, CA, where Chlamydia trachomatis and Neisseria gonorrhoeae testing of specimens was performed. The authors would also like to acknowledge 2 laboratory personnel who conducted all of the urine specimen preparation and shipment, Mary Ann Hausner and Jessica Liu. The content is solely the responsibility of the authors and does not necessarily represent the official views of the NIH, affiliated universities, programs, or companies of the authors. NR 48 TC 8 Z9 8 U1 5 U2 12 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0148-5717 EI 1537-4521 J9 SEX TRANSM DIS JI Sex. Transm. Dis. PD OCT PY 2015 VL 42 IS 10 BP 554 EP 565 DI 10.1097/OLQ.0000000000000340 PG 12 WC Infectious Diseases SC Infectious Diseases GA CR8LZ UT WOS:000361605700005 PM 26372927 ER PT J AU Patel, CG Tao, GY AF Patel, Chirag G. Tao, Guoyu TI The Significant Impact of Different Insurance Enrollment Criteria on the HEDIS Chlamydia Screening Measure for Young Women Enrolled in Medicaid and Commercial Insurance Plans SO SEXUALLY TRANSMITTED DISEASES LA English DT Article ID UNITED-STATES; ELIGIBILITY; COVERAGE; CHILDREN AB Objective The impact of length of enrollment in a health plan on eligibility of women under the Healthcare Effectiveness Data and Information Set (HEDIS) chlamydia screening measure is not fully understood. We assessed the representativeness of the measure among the proportion of women aged 15 to 24 years with a gap in coverage for Medicaid and commercial health insurance. Methods Truven Health Marketscan Medicaid and commercial health insurance data from 2006 to 2012 were used to make comparisons between proportions of women with a gap in coverage to those enrolled in insurance plans for different numbers of months. Results Approximately 48% of Medicaid-insured women and 31% of commercially insured women had an at least 2-month gap that disqualified them from eligibility for inclusion in the HEDIS chlamydia screening measure. Extending eligibility to women with at least 6 months of coverage, regardless of gap, would increase the proportion of insured women included in the HEDIS measure to 76% (from 52%) for Medicaid and 83% (from 69%) for commercial insurance, without much effect on chlamydia testing rate. This would make the measure more representative of all insured women. Conclusions The large proportion of young women who had a 2-month or greater gap in coverage in Medicaid had a significant impact on the overall representativeness of the current HEDIS chlamydia screening measure. C1 [Patel, Chirag G.; Tao, Guoyu] Natl Ctr HIV AIDS Viral Hepatitis STD & TB Preven, Div STD Prevent, Atlanta, GA USA. [Patel, Chirag G.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Patel, CG (reprint author), Ctr Dis Control & Prevent, Div STD Prevent, 1600 Clifton Rd,MS-2016, Atlanta, GA 30316 USA. EM wyp3@cdc.gov NR 21 TC 1 Z9 1 U1 1 U2 3 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0148-5717 EI 1537-4521 J9 SEX TRANSM DIS JI Sex. Transm. Dis. PD OCT PY 2015 VL 42 IS 10 BP 575 EP 579 DI 10.1097/OLQ.0000000000000338 PG 5 WC Infectious Diseases SC Infectious Diseases GA CR8LZ UT WOS:000361605700008 PM 26372930 ER PT J AU Cattaneo, A Bossert, JA Guzman, C Haaker, A Gupta, G Mohite, A Dumont, JH Purdy, GM Miller, KA Marchi, AN Farrar, CR Mascarenas, DDL AF Cattaneo, A. Bossert, J. A. Guzman, C. Haaker, A. Gupta, G. Mohite, A. Dumont, J. H. Purdy, G. M. Miller, K. A. Marchi, A. N. Farrar, C. R. Mascarenas, D. D. L. TI A graphite oxide (GO)-based remote readable tamper evident seal SO SMART MATERIALS AND STRUCTURES LA English DT Article DE tamper evident seal; graphite oxide; compressive sensing; damage detection and classification; sensing skin ID COMPRESSED SENSING MATRICES; GRAPHENE OXIDE; FILMS; TRANSPARENT; REDUCTION AB This paper presents a prototype of a remotely readable graphite oxide (GO) paper-based tamper evident seal. The proposed device combines the tunable electrical properties offered by reduced graphite oxide (RGO) with a compressive sampling scheme. The benefit of using RGO as a tamper evident seal material is the sensitivity of its electrical properties to the common mechanisms adopted to defeat tamper-evident seals. RGO's electrical properties vary upon local stress or cracks induced by mechanical action (e.g., produced by shimming or lifting attacks). Further, modification of the seal's electrical properties can result from the incidence of other defeat mechanisms, such as temperature changes, solvent treatment and steam application. The electrical tunability of RGO enables the engraving of a circuit on the area of the tamper evident seal intended to be exposed to malicious attacks. The operation of the tamper evident seal, as well as its remote communication functionality, is supervised by a microcontroller unit (MCU). The MCU uses the RGO-engraved circuitry to physically implement a compressive sampling acquisition procedure. The compressive sampling scheme provides the seal with self-authentication and self-state-of-health awareness capabilities. The prototype shows potential for use in low-power, embedded, remote-operation non-proliferation security related applications. C1 [Cattaneo, A.; Marchi, A. N.; Farrar, C. R.; Mascarenas, D. D. L.] Los Alamos Natl Lab, Engn Inst, Los Alamos, NM 87544 USA. [Bossert, J. A.; Gupta, G.; Mohite, A.; Dumont, J. H.; Purdy, G. M.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Guzman, C.] Prairie View A&M Univ, Thermal Sci Res Ctr, Prairie View, TX 77446 USA. [Haaker, A.] Univ New Mexico, Dept Mech Engn, Albuquerque, NM 87131 USA. [Miller, K. A.] Los Alamos Natl Lab, Safeguards Sci & Technol, Los Alamos, NM 87545 USA. RP Cattaneo, A (reprint author), Los Alamos Natl Lab, Engn Inst, POB 1663,MS T001, Los Alamos, NM 87544 USA. EM cattaneo@lanl.gov OI Farrar, Charles/0000-0001-6533-6996 FU Los Alamos National Laboratory-Laboratory Directed Research and Development program [20130527ER] FX The authors would like to acknowledge the support of the Los Alamos National Laboratory-Laboratory Directed Research and Development program. Grant number 20130527ER. The authors acknowledge also the United States Department of State. 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 particular funding agency. NR 49 TC 1 Z9 1 U1 1 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0964-1726 EI 1361-665X J9 SMART MATER STRUCT JI Smart Mater. Struct. PD OCT PY 2015 VL 24 IS 10 AR 105014 DI 10.1088/0964-1726/24/10/105014 PG 15 WC Instruments & Instrumentation; Materials Science, Multidisciplinary SC Instruments & Instrumentation; Materials Science GA CS1OT UT WOS:000361836800014 ER PT J AU Vrablik, TL Petyuk, VA Larson, EM Smith, RD Watts, JL AF Vrablik, Tracy L. Petyuk, Vladislav A. Larson, Emily M. Smith, Richard D. Watts, Jennifer L. TI Lipidomic and proteomic analysis of Caenorhabditis elegans lipid droplets and identification of ACS-4 as a lipid droplet-associated protein SO BIOCHIMICA ET BIOPHYSICA ACTA-MOLECULAR AND CELL BIOLOGY OF LIPIDS LA English DT Article DE C. elegans; Lipid droplets; DAF-2; Lipidomics; Proteomics ID TANDEM MASS-SPECTRA; COA SYNTHETASE 3; C-ELEGANS; SOFTWARE TOOL; REVEALS; BIOGENESIS; STORAGE; SIZE; ACCUMULATION; LIPOGENESIS AB Lipid droplets are cytoplasmic organelles that store neutral lipids for membrane synthesis and energy reserves. In this study, we characterized the lipid and protein composition of purified Caenorhabditis elegans lipid droplets. These lipid droplets are composed mainly of triacylglycerols, surrounded by a phospholipid monolayer composed primarily of phosphatidylcholine and phosphatidylethanolamine. The fatty acid composition of the triacylglycerols is rich in fatty acid species obtained from the dietary Escherichia coli, including cyclopropane fatty acids and cis-vaccenic acid. Unlike other organisms, C elegans lipid droplets contain very little cholesterol or cholesterol esters. Comparison of the lipid droplet proteomes of wild type and high-fat daf-2 mutant strains shows a very similar proteome in both strains, except that the most abundant protein in the C elegans lipid droplet proteome, MDT-28, is relatively less abundant in lipid droplets isolated from daf-2 mutants. Functional analysis of lipid droplet proteins identified in our proteomic studies indicated an enrichment of proteins required for growth and fat homeostasis in C. elegans. Finally, we confirmed the localization of one of the newly identified lipid droplet proteins, ACS-4. We found that ACS-4 localizes to the surface of lipid droplets in the C. elegans intestine and skin. This study bolsters C elegans as a model to study the dynamics and functions of lipid droplets in a multicellular organism. (C) 2015 The Authors. Published by Elsevier B.V. C1 [Vrablik, Tracy L.; Larson, Emily M.; Watts, Jennifer L.] Washington State Univ, Sch Mol Biosci, Pullman, WA 99164 USA. [Petyuk, Vladislav A.; Smith, Richard D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Petyuk, Vladislav A.; Smith, Richard D.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Watts, JL (reprint author), Washington State Univ, Sch Mol Biosci, Pullman, WA 99164 USA. EM jwatts@vetmed.wsu.edu RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Petyuk, Vladislav/0000-0003-4076-151X FU National Institutes of Health Office of Research Infrastructure Programs [P40 OD010440]; National Institutes of Health (USA) [R01 DK74114, P41 GM103493]; Poncin Fellowship; DOE [DE-AC05-76RL0 1830] FX We thank Xun Shi, Olga Shiva and Marshall Deline for technical assistance and members of the Watts lab for helpful comments on the manuscript. Some C. elegans strains were provided by the CGC, which is funded by National Institutes of Health Office of Research Infrastructure Programs (P40 OD010440). Funding for this study was provided by grants from the National Institutes of Health (USA), R01 DK74114 (JLW) and P41 GM103493 (RDS). Additional funding was provided by a Poncin Fellowship to TLV. Part of the experimental work described herein was performed in the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the DOE and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE under Contract DE-AC05-76RL0 1830. NR 60 TC 3 Z9 3 U1 1 U2 14 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1388-1981 EI 0006-3002 J9 BBA-MOL CELL BIOL L JI Biochim. Biophys. Acta Mol. Cell Biol. Lipids PD OCT PY 2015 VL 1851 IS 10 BP 1337 EP 1345 DI 10.1016/j.bbalip.2015.06.004 PG 9 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA CR5SA UT WOS:000361403100006 PM 26121959 ER PT J AU Buchko, GW Edwards, TE Hewitt, SN Phan, IQH Van Voorhis, WC Miller, SI Myler, PJ AF Buchko, Garry W. Edwards, Thomas E. Hewitt, Stephen N. Phan, Isabelle Q. H. Van Voorhis, Wesley C. Miller, Samuel I. Myler, Peter J. TI Backbone chemical shift assignments for the sensor domain of the Burkholderia pseudomallei histidine kinase RisS: "missing" resonances at the dimer interface SO BIOMOLECULAR NMR ASSIGNMENTS LA English DT Article DE Signal transduction; Infectious diseases; Two-component system; Chemical shift perturbations; Meliodosis AB Using a deuterated sample, all the observable backbone H-1(N), N-15, C-13(a), and C-13' chemical shifts for the dimeric, periplasmic sensor domain of the Burkholderia pseudomallei histidine kinase RisS were assigned. Approximately one-fifth of the amide resonances are "missing" in the H-1-N-15 HSQC spectrum and map primarily onto alpha-helices at the dimer interface observed in a crystal structure suggesting this region either undergoes intermediate timescale motion (mu s-ms) and/or is heterogeneous. C1 [Buchko, Garry W.; Edwards, Thomas E.; Hewitt, Stephen N.; Phan, Isabelle Q. H.; Van Voorhis, Wesley C.; Myler, Peter J.] Seattle Struct Genom Ctr Infect Dis, Seattle, WA USA. [Buchko, Garry W.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Edwards, Thomas E.] Beryllium, Bainbridge Isl, WA 98110 USA. [Hewitt, Stephen N.; Van Voorhis, Wesley C.; Miller, Samuel I.] Univ Washington, Dept Med, Seattle, WA 98195 USA. [Phan, Isabelle Q. H.; Myler, Peter J.] Seattle Biomed Res Inst, Ctr Infectous Dis Res, Seattle, WA 98109 USA. [Miller, Samuel I.] Univ Washington, Dept Microbiol, Seattle, WA 98195 USA. [Miller, Samuel I.] Univ Washington, Dept Genome Sci, Seattle, WA 98195 USA. [Myler, Peter J.] Univ Washington, Dept Biomed Informat & Med Educ, Seattle, WA 98195 USA. [Myler, Peter J.] Univ Washington, Dept Global Hlth, Seattle, WA 98195 USA. RP Buchko, GW (reprint author), Seattle Struct Genom Ctr Infect Dis, Seattle, WA USA. EM garry.buchko@pnnl.gov RI Buchko, Garry/G-6173-2015 OI Buchko, Garry/0000-0002-3639-1061 FU National Institute of Allergy and Infectious Diseases, National Institute of Health, Department of Health and Human Services [HHSN2722001200025C, HHSN272200700057C]; U.S. Department of Energy's Office of Biological and Environmental Research (BER) FX This research was funded by the National Institute of Allergy and Infectious Diseases, National Institute of Health, Department of Health and Human Services, under Federal Contract numbers HHSN2722001200025C and HHSN272200700057C. The SSGCID internal ID for the RisS sensor domain is BupsA.00863.i. A large part of this research was performed at the W.R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility located at Pacific Northwest National Laboratory (PNNL) and sponsored by U.S. Department of Energy's Office of Biological and Environmental Research (BER) program. Battelle operates PNNL for the U.S. Department of Energy. NR 15 TC 0 Z9 0 U1 1 U2 3 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1874-2718 EI 1874-270X J9 BIOMOL NMR ASSIGN JI Biomol. NMR Assign. PD OCT PY 2015 VL 9 IS 2 BP 381 EP 385 DI 10.1007/s12104-015-9614-2 PG 5 WC Biophysics; Spectroscopy SC Biophysics; Spectroscopy GA CR6FN UT WOS:000361440100035 PM 25957069 ER PT J AU Homel, MA Guilkey, JE Brannon, RM AF Homel, Michael A. Guilkey, James E. Brannon, Rebecca M. TI Numerical solution for plasticity models using consistency bisection and a transformed-space closest-point return: a nongradient solution method SO COMPUTATIONAL MECHANICS LA English DT Article DE Plasticity return algorithm; Energy-mapped stress space; Geomechanics; Nonassociativity; Nongradient; Closest-point projection ID YIELD FUNCTIONS; ELASTOPLASTICITY; FORMULATION; INTEGRATION; ALGORITHM; SURFACE; MEDIA AB A new approach is presented for computing the return in numerical solutions for computational plasticity models that ensures convergence through bisection of the plastic consistency parameter, while using a transformed-space closest-point return based on a geometric search that eliminates the need to compute gradients of the yield function or a consistent tangent operator. Numerical solution of the governing equations for computational plasticity is highly-nontrivial for complex constitutive laws. In particular for geomaterials, a predictive model may account for nonlinear elasticity, shear strength that depends nonlinearly on pressure and Lode angle, and nonlinear evolution models for internal variables such as porosity or pore pressure. Traditional gradient-based integration methods may perform poorly when the hardening laws are highly nonlinear or when the yield function has an ill-defined or cumbersome gradient because of high curvature, vertices, or complicated functional form. The application of this new approach to geomaterial modeling is described, along with verification benchmarks. C1 [Homel, Michael A.; Guilkey, James E.; Brannon, Rebecca M.] Univ Utah, Dept Mech Engn, Salt Lake City, UT 84112 USA. RP Homel, MA (reprint author), Lawrence Livermore Natl Lab, POB 808,L-286, Livermore, CA 94551 USA. EM michael@homel.org; james.guilkey@utah.edu; rebecca.brannon@utah.edu NR 38 TC 0 Z9 0 U1 2 U2 14 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0178-7675 EI 1432-0924 J9 COMPUT MECH JI Comput. Mech. PD OCT PY 2015 VL 56 IS 4 BP 565 EP 584 DI 10.1007/s00466-015-1187-5 PG 20 WC Mathematics, Interdisciplinary Applications; Mechanics SC Mathematics; Mechanics GA CR4ZL UT WOS:000361348500001 ER PT J AU Ardeljan, M McCabe, RJ Beyerlein, IJ Knezevic, M AF Ardeljan, Milan McCabe, Rodney J. Beyerlein, Irene J. Knezevic, Marko TI Explicit incorporation of deformation twins into crystal plasticity finite element models SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING LA English DT Article DE Crystal plasticity finite element models; Stress fields; Deformation twinning; Twin formation; Twin thickening ID CRYSTALLOGRAPHIC TEXTURE EVOLUTION; STRAIN-PATH CHANGES; X-RAY-DIFFRACTION; POLYCRYSTALLINE MATERIALS; ALPHA-TITANIUM; DISLOCATION DENSITY; MECHANICAL RESPONSE; FOURIER-TRANSFORMS; PROPERTY CLOSURES; ZIRCONIUM ALLOYS AB Deformation twinning is a subgrain mechanism that strongly influences the mechanical response and microstructural evolution of metals especially those with low symmetry crystal structure. In this work, we present an approach to modeling the morphological and crystallographic reorientation associated with the formation and thickening of a twin lamella within a crystal plasticity finite element (CPFE) framework. The CPFE model is modified for the first time to include the shear transformation strain associated with deformation twinning. Using this model, we study the stress-strain fields and relative activities of the active deformation modes before and after the formation of a twin and during thickening within the twin, and in the parent grain close to the twin and away from the twin boundaries. These calculations are carried out in cast uranium (U), which has an orthorhombic crystal structure and twins predominantly on the {130} <<(3)over bar>10> systems under ambient conditions. The results show that the resolved shear stresses on a given twin system on the twin-parent grain interface and in the parent are highly inhomogeneous. We use the calculated mechanical fields to determine whether the twin evolution occurs via thickening of the existing twin lamella or formation of a second twin lamella. The analysis suggests that the driving force for thickening the existing twin lamella is low and that formation of multiple twin lamellae is energetically more favorable. The overall modeling framework and insight into why twins in U tend to be thin are described and discussed in this paper. (C) 2015 Elsevier B.V. All rights reserved. C1 [Ardeljan, Milan; Knezevic, Marko] Univ New Hampshire, Dept Mech Engn, Durham, NH 03824 USA. [McCabe, Rodney J.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA. [Beyerlein, Irene J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Knezevic, M (reprint author), Univ New Hampshire, Dept Mech Engn, 33 Acad Way,Kingsbury Hall,W119, Durham, NH 03824 USA. EM marko.knezevic@unh.edu RI Beyerlein, Irene/A-4676-2011; OI McCabe, Rodney /0000-0002-6684-7410 FU G.T. Seaborg Institute for Transactinium Science through the Seaborg Summer Research Fellowship Program; Los Alamos National Laboratory [277871]; Laboratory Directed Research and Development [20140348ER, 20140630ER] FX M.A. wishes to acknowledge support by the G.T. Seaborg Institute for Transactinium Science through the Seaborg Summer Research Fellowship Program. M.K. acknowledges subcontract, No. 277871, granted by Los Alamos National Laboratory to the University of New Hampshire. I.J.B. and R.J.M gratefully acknowledge support by a Laboratory Directed Research and Development grants 20140348ER and 20140630ER, respectively. NR 78 TC 25 Z9 25 U1 7 U2 22 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0045-7825 EI 1879-2138 J9 COMPUT METHOD APPL M JI Comput. Meth. Appl. Mech. Eng. PD OCT 1 PY 2015 VL 295 BP 396 EP 413 DI 10.1016/j.cma.2015.07.003 PG 18 WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary Applications; Mechanics SC Engineering; Mathematics; Mechanics GA CR6YO UT WOS:000361494700019 ER PT J AU Wu, WT Yang, F Antaki, JF Aubry, N Massoudi, M AF Wu, Wei-Tao Yang, Fang Antaki, James F. Aubry, Nadine Massoudi, Mehrdad TI Study of blood flow in several benchmark micro-channels using a two-fluid approach SO INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE LA English DT Article DE Blood; Micro-channels; Two-component flow; Mixture theory; Shear-thinning; Crevices ID NON-LINEAR DIFFUSION; COMPUTATIONAL SIMULATION; PLATELET INTERACTION; MATHEMATICAL-MODEL; CONTINUUM-THEORIES; CELL-VOLUME; VESSEL WALL; MIXTURES; VISCOSITY; ACTIVATION AB It is known that in a vessel whose characteristic dimension (e.g., its diameter) is in the range of 20-500 mu m, blood behaves as a non-Newtonian fluid, exhibiting complex phenomena, such as shear-thinning, stress relaxation, and also multi-component behaviors, such as the Fahraeus effect, plasma-skimming, etc. For describing these non-Newtonian and multi-component characteristics of blood, using the framework of mixture theory, a two-fluid model is applied, where the plasma is treated as a Newtonian fluid and the red blood cells (RBCs) are treated as shear-thinning fluid. A computational fluid dynamic (CFD) simulation incorporating the constitutive model was implemented using OpenFOAM (R) in which benchmark problems including a sudden expansion and various driven slots and crevices were studied numerically. The numerical results exhibited good agreement with the experimental observations with respect to both the velocity field and the volume fraction distribution of RBCs. Published by Elsevier Ltd. C1 [Wu, Wei-Tao] Carnegie Mellon Univ, Dept Mech Engn, Pittsburgh, PA 15213 USA. [Yang, Fang; Antaki, James F.] Carnegie Mellon Univ, Dept Biomed Engn, Pittsburgh, PA 15213 USA. [Aubry, Nadine] Northeastern Univ, Dept Mech Engn, Boston, MA 02115 USA. [Massoudi, Mehrdad] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. RP Massoudi, M (reprint author), US DOE, Natl Energy Technol Lab, 626 Cochrans Mill Rd,POB 10940, Pittsburgh, PA 15236 USA. EM MASSOUDI@NETL.DOE.GOV RI Antaki, James/S-3051-2016 OI Antaki, James/0000-0002-5430-7353 FU NIH Grant [1 R01 HL089456] FX This research was supported by NIH Grant 1 R01 HL089456. NR 71 TC 8 Z9 8 U1 0 U2 17 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0020-7225 EI 1879-2197 J9 INT J ENG SCI JI Int. J. Eng. Sci. PD OCT PY 2015 VL 95 BP 49 EP 59 DI 10.1016/j.ijengsci.2015.06.004 PG 11 WC Engineering, Multidisciplinary SC Engineering GA CR3VS UT WOS:000361261800004 PM 26240438 ER PT J AU Clarke, AJ AF Clarke, Amy J. TI Phase Transformations and Microstructural Evolution: Part I SO JOM LA English DT Article C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Clarke, AJ (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM aclarke@lanl.gov NR 0 TC 0 Z9 0 U1 1 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2200 EP 2201 DI 10.1007/s11837-015-1601-7 PG 2 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100010 ER PT J AU Capdevila, C Pimentel, G Aranda, MM Rementeria, R Dawson, K Urones-Garrote, E Tatlock, GJ Miller, MK AF Capdevila, C. Pimentel, G. Aranda, M. M. Rementeria, R. Dawson, K. Urones-Garrote, E. Tatlock, G. J. Miller, M. K. TI Role of Y-Al Oxides During Extended Recovery Process of a Ferritic ODS Alloy SO JOM LA English DT Article ID DISPERSION-STRENGTHENED ALLOY; STRAIN HETEROGENEITY; FE20CR5AL ALLOY; PM2000 ALLOY; RECRYSTALLIZATION; BEHAVIOR; STEELS; DEFORMATION; EVOLUTION; GRAINS AB The microstructural stability of Y-Al oxides during the recrystallization of Fe-Cr-Al oxide dispersion strengthened alloy is studied in this work. The goal is to determine the specific distribution pattern of oxides depending where they are located: in the matrix or at the grain boundaries. It was concluded that those located at the grain boundaries yielded a faster coarsening than the ones in the matrix, although no significant differences in composition and/or crystal structure were observed. However, the recrystallization heat treatment leads to the dissolution of the Y2O3 and its combination with Al to form the YAlO3 perovskite oxide particles process, mainly located at the grain boundaries. Finally, atom probe tomography analysis revealed a significant Ti build-up at the grain boundaries that might affect subsequent migration during recrystallization. C1 [Capdevila, C.; Pimentel, G.; Aranda, M. M.; Rementeria, R.] CSIC, CENIM, Natl Ctr Met Res, Mat Grp,Dept Phys Met, E-28040 Madrid, Spain. [Dawson, K.; Tatlock, G. J.] Univ Liverpool, Sch Engn, Ctr Mat & Struct, Liverpool L69 3GH, Merseyside, England. [Urones-Garrote, E.] Univ Complutense Madrid, Natl Ctr Electron Microscopy CNME, E-28040 Madrid, Spain. [Miller, M. K.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Capdevila, C (reprint author), CSIC, CENIM, Natl Ctr Met Res, Mat Grp,Dept Phys Met, Avda Gregorio del Amo 8, E-28040 Madrid, Spain. EM ccm@cenim.csic.es OI Dawson, Karl/0000-0003-3249-8328; Rementeria, Rosalia/0000-0003-2364-7344 FU Coordinate Project in the Energy Area of Plan Nacional [ENE2009-13766-C04-01]; MINECO [BES-2010-032747]; ORNL (USA) [EEBB-I-12-03885]; University of Liverpool (UK) [EEBB-I-2013-07176] FX PM 2000 (TM) is a trademark of Plansee GmbH. LEAP (R) is a registered trademark of Cameca Instruments, Inc. CC and GP acknowledge financial support to Spanish Ministerio de Ciencia e Innovacion in the form of a Coordinate Project in the Energy Area of Plan Nacional 2009 (ENE2009-13766-C04-01). GP, KD, TB, and GJT acknowledge the NiCaL Centre of the University of Liverpool. Atom probe tomography (MKM) was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. GP acknowledges the MINECO for supporting her research under a FPI Grant (BES-2010-032747) and two summer internship grants: EEBB-I-12-03885 at the ORNL (USA) and EEBB-I-2013-07176 at the University of Liverpool (UK). NR 27 TC 2 Z9 2 U1 2 U2 13 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2208 EP 2215 DI 10.1007/s11837-015-1559-5 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100012 ER PT J AU Garfinkel, DA Poplawsky, JD Guo, W Young, GA Tucker, JD AF Garfinkel, David A. Poplawsky, Jonathan D. Guo, Wei Young, George A. Tucker, Julie D. TI Phase Separation in Lean-Grade Duplex Stainless Steel 2101 SO JOM LA English DT Article ID ATOM-PROBE TOMOGRAPHY; THERMAL EMBRITTLEMENT AB The use of duplex stainless steels (DSS) in nuclear power generation systems is limited by thermal instability that leads to embrittlement in the temperature range of 204A degrees C to 538A degrees C. New lean-grade alloys, such as 2101, offer the potential to mitigate these effects. Thermal embrittlement was quantified through impact toughness and hardness testing on samples of alloy 2101 after aging at 427A degrees C for various durations (1-10,000 h). Additionally, atom probe tomography (APT) was utilized in order to observe the kinetics of alpha-alpha' separation and G-phase formation. Mechanical testing and APT data for two other DSS alloys, 2003 and 2205, were used as a reference to 2101. The results show that alloy 2101 exhibits superior performance compared to the standard-grade DSS alloy 2205 but inferior to the lean-grade alloy 2003 in mechanical testing. APT data demonstrate that the degree of alpha-alpha' separation found in alloy 2101 closely resembles that of 2205 and greatly exceeds 2003. Additionally, contrary to what was observed in 2003, 2101 demonstrated G-phase like precipitates after long aging times, although precipitates were not as abundant as was observed in 2205. C1 [Garfinkel, David A.; Tucker, Julie D.] Oregon State Univ, Sch Mech Ind & Mfg Engn, Corvallis, OR 97331 USA. [Poplawsky, Jonathan D.; Guo, Wei] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA. [Young, George A.] Knolls Atom Power Lab, Schenectady, NY USA. RP Garfinkel, DA (reprint author), Oregon State Univ, Sch Mech Ind & Mfg Engn, Corvallis, OR 97331 USA. EM julie.tucker@oregonstate.edu RI Poplawsky, Jonathan/Q-2456-2015; guo, wei/Q-2766-2015 OI Poplawsky, Jonathan/0000-0002-4272-7043; guo, wei/0000-0002-9534-1902 FU ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility FX This research was supported by ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. NR 15 TC 2 Z9 2 U1 2 U2 8 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2216 EP 2222 DI 10.1007/s11837-015-1581-7 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100013 ER PT J AU Gao, MC AF Gao, Michael C. TI Progress in High Entropy Alloys SO JOM LA English DT Editorial Material ID FOREWORD C1 Natl Energy Technol Lab, AECOM, Albany, OR 97321 USA. RP Gao, MC (reprint author), Natl Energy Technol Lab, AECOM, 1450 Queen Ave SW, Albany, OR 97321 USA. EM michael.gao@netl.doe.gov NR 10 TC 2 Z9 2 U1 3 U2 34 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2251 EP 2253 DI 10.1007/s11837-015-1609-z PG 3 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100017 ER PT J AU Gludovatz, B George, EP Ritchie, RO AF Gludovatz, Bernd George, Easo P. Ritchie, Robert O. TI Processing, Microstructure and Mechanical Properties of the CrMnFeCoNi High-Entropy Alloy SO JOM LA English DT Article ID PHASE-STABILITY; SINGLE-PHASE; ELASTIC-MODULI; TEMPERATURES; DEFORMATION; STRENGTH; DESIGN AB Equiatomic multi-component alloys, referred to variously as high-entropy alloys, multi-component alloys, or compositionally complex alloys in the literature, have recently received significant attention in the materials science community. Some of these alloys can display a good combination of mechanical properties. Here, we review recent work on the processing, microstructure and mechanical properties of one of the first and most studied high-entropy alloys, namely the single-phase, face-centered cubic alloy CrMnFeCoNi, with emphasis on its excellent damage tolerance (strength with toughness) in the temperature range from room temperature down to liquid nitrogen temperature. C1 [Gludovatz, Bernd; Ritchie, Robert O.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [George, Easo P.] Ruhr Univ, Inst Mat, D-44801 Bochum, Germany. [Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Gludovatz, B (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM bpgludovatz@lbl.gov RI Ritchie, Robert/A-8066-2008; OI Ritchie, Robert/0000-0002-0501-6998; Gludovatz, Bernd/0000-0002-2420-3879 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division FX This research was sponsored by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. NR 26 TC 14 Z9 14 U1 20 U2 92 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2262 EP 2270 DI 10.1007/s11837-015-1589-z PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100019 ER PT J AU Jablonski, PD Licavoli, JJ Gao, MC Hawk, JA AF Jablonski, Paul D. Licavoli, Joseph J. Gao, Michael C. Hawk, Jeffrey A. TI Manufacturing of High Entropy Alloys SO JOM LA English DT Article ID SOLID-SOLUTION ALLOYS; PHASE-STABILITY; GRAIN-GROWTH; MICROSTRUCTURE; EVOLUTION AB High entropy alloys (HEAs) have generated interest in recent years due to their unique positioning within the alloy world. By incorporating a number of elements in high proportion they have high configurational entropy, and thus they hold the promise of interesting and useful properties such as enhanced strength and phase stability. The present study investigates the microstructure of two single-phase face-centered cubic (FCC) HEAs, CoCrFeNi and CoCrFeNiMn, with special attention given to melting, homogenization and thermo-mechanical processing. Large-scale ingots were made by vacuum induction melting to avoid the extrinsic factors inherent in small-scale laboratory button samples. A computationally based homogenization heat treatment was applied to both alloys in order to eliminate segregation due to normal ingot solidification. The alloys fabricated well, with typical thermo-mechanical processing parameters being employed. C1 [Jablonski, Paul D.; Licavoli, Joseph J.; Gao, Michael C.; Hawk, Jeffrey A.] Natl Energy Technol Lab, Albany, OR 97321 USA. [Gao, Michael C.] AECOM, Albany, OR USA. RP Jablonski, PD (reprint author), Natl Energy Technol Lab, Albany, OR 97321 USA. EM paul.jablonski@netl.doe.gov FU Innovative Processing and Technologies Program of the National Energy Technology Laboratory's (NETL) Strategic Center for Coal under the RES [DE-FE-0004000] FX This research was performed in support of the Innovative Processing and Technologies Program of the National Energy Technology Laboratory's (NETL) Strategic Center for Coal under the RES contract DE-FE-0004000. The authors would like to thank Paul Danielson for preparing the SEM samples and optical micrographs; Richard Chin for performing WDXRF analysis; John Sears for preparing and examining TEM specimens; and Christopher Powell for performing tensile tests. NR 21 TC 1 Z9 1 U1 9 U2 37 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2278 EP 2287 DI 10.1007/s11837-015-1540-3 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100021 ER PT J AU Chen, SY Xie, X Chen, BL Qiao, JW Zhang, Y Ren, Y Dahmen, KA Liaw, PK AF Chen, Shuying Xie, Xie Chen, Bilin Qiao, Junwei Zhang, Yong Ren, Yang Dahmen, Karin A. Liaw, Peter K. TI Effects of Temperature on Serrated Flows of Al0.5CoCrCuFeNi High-Entropy Alloy SO JOM LA English DT Article ID BULK METALLIC-GLASS; MULTIPRINCIPAL ELEMENTS; MULTICOMPONENT ALLOYS; PRINCIPAL ELEMENTS; CRITICAL STRAIN; JERKY-FLOW; SI ALLOY; BEHAVIOR; DEFORMATION; SYSTEM AB Compression behavior of the Al0.5CoCrCuFeNi high-entropy alloy (HEA) was studied at different temperatures from 673 K to 873 K at a low strain rate of 5 x 10(-5)/s to investigate the temperature effect on the mechanical properties and serration behavior. The face-centered-cubic (fcc) structure is confirmed at the lower temperature of 673 K and 773 K, and a structure of mixed fcc and body-centered cubic (bcc) is identified at a higher temperature of 873 K after compression tests using high-energy synchrotron x-ray diffraction. By comparing the stress-strain curves at different temperatures, two opposite directions of serrations types were found, named upward serrations appearing at 673 K and 773 K and downward serrations at 873 K, which may be due to dynamic strain aging. C1 [Chen, Shuying; Xie, Xie; Chen, Bilin; Liaw, Peter K.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Qiao, Junwei] Taiyuan Univ Technol, Coll Mat Sci & Engn, Taiyuan 030024, Peoples R China. [Zhang, Yong] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. [Ren, Yang] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA. [Dahmen, Karin A.] Univ Illinois, Dept Phys, Champaign, IL USA. RP Chen, SY (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM pliaw@utk.edu RI ZHANG, Yong/B-7928-2009 OI ZHANG, Yong/0000-0002-6355-9923 FU National Science Foundation [DMR-0909037, CMMI-0900291, CMMI-1100080]; Department of Energy Office of Nuclear Energy's Nuclear Energy University Programs (NEUP) [00119262]; DOE Office of Fossil Energy, NETL [DE-FE0008855, DE-FE-0024054, DE-FE-0011194]; U.S. Army Office [W911NF-13-1-0438]; Youth Natural Science Foundation of Shanxi Province, China [2015021005]; DOE Office of Science [DE-AC02-06CH11357]; National High Technology Research and Development Program of China [2009AA03Z113]; National Science Foundation of China [51471025, 51210105006]; 111 Project [B07003]; Program for Changjiang Scholars and the Innovative Research Team of the University FX The National Science Foundation (DMR-0909037, CMMI-0900291 and CMMI-1100080), the Department of Energy Office of Nuclear Energy's Nuclear Energy University Programs (NEUP, Grant 00119262), and the DOE Office of Fossil Energy, NETL (DE-FE0008855, DE-FE-0024054, and DE-FE-0011194), with Drs. C.V. Cooper, A. Ardell, Z.M. Taleff, R.O. Jenseng Jr., L. Tian, V. Cedro, R. Dumt, S. Lesica, S. Markovich, and J. Mullen as program managers, provided additional funding, particularly for K.A.D. at University of Illinois at Urbana Champaign and S.C., X.X., and P.K.L. at The University of Tennessee. X.X. and P.K.L. very much appreciates the support from the U.S. Army Office Project (W911NF-13-1-0438) with the program managers, Drs. S.N. Mathaudhu and D.M. Stepp. J.W.Q. would like to acknowledge the financial support of the Youth Natural Science Foundation of Shanxi Province, China (No. 2015021005). The current research used resources of the Advanced Photon Source, a U.S. Department of Energy Office of Science User Facility operated for the DOE Office of Science by the Argonne National Laboratory under Contract No. DE-AC02-06CH11357. Y.Z. appreciates the financial support of the National High Technology Research and Development Program of China (No. 2009AA03Z113) and the National Science Foundation of China (Nos. 51471025 and 51210105006), 111 Project (B07003), and the Program for Changjiang Scholars and the Innovative Research Team of the University. NR 42 TC 4 Z9 4 U1 13 U2 52 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2314 EP 2320 DI 10.1007/s11837-015-1580-8 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100026 ER PT J AU Diao, HY Santodonato, LJ Tang, Z Egami, T Liaw, PK AF Diao, Haoyan Santodonato, Louis J. Tang, Zhi Egami, Takeshi Liaw, Peter K. TI Local Structures of High-Entropy Alloys (HEAs) on Atomic Scales: An Overview SO JOM LA English DT Article ID PRINCIPAL-ELEMENT ALLOYS; MECHANICAL-PROPERTIES; CORROSION-RESISTANCE; PROBE TOMOGRAPHY; PHASE-SEPARATION; SINGLE-PHASE; MICROSTRUCTURE; DECOMPOSITION; STABILITY; BEHAVIOR AB The high-entropy alloys, containing several elements mixed in equimolar or near-equimolar ratios, have shown exceptional engineering properties. Local structures on the atomic level are essential to understand the mechanical behaviors and related mechanisms. In this article, the local structure and stress on the atomic level are reviewed by the pair-distribution function of neutron-diffraction data, ab-initio molecular dynamics simulations, and the atomic probe microscopy. C1 [Diao, Haoyan; Santodonato, Louis J.; Tang, Zhi; Egami, Takeshi; Liaw, Peter K.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Santodonato, Louis J.] Oak Ridge Natl Lab, Instrument & Source Div, Oak Ridge, TN 37831 USA. [Tang, Zhi] Virginia Tech, Dept Mat Sci & Engn, Blacksburg, VA 24061 USA. [Egami, Takeshi] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Egami, Takeshi] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. RP Diao, HY (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM pliaw@utk.edu RI Santodonato, Louis/A-9523-2015 OI Santodonato, Louis/0000-0002-4600-685X FU U.S. Army Research Office [W911NF-13-1-0438]; Department of Energy, Office of Sciences, Basic Energy Sciences, Materials Science and Engineering Division; National Science Foundation [CMMI-1100080]; [DE-FE-0011194] FX H.Y.D., L.J.S., and P.K.L. would like to acknowledge 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. P.K.L. thanks the support from the project of DE-FE-0011194 with the program manager, Dr. J. Mullen. P.K.L. very much appreciates the support of the U.S. Army Research Office project (W911NF-13-1-0438) with the program manager, Dr. D.M. Stepp. T.E. was supported by the Department of Energy, Office of Sciences, Basic Energy Sciences, Materials Science and Engineering Division. P.K.L. thanks the support from the National Science Foundation (CMMI-1100080) with the program director, Dr. C. Cooper. NR 34 TC 4 Z9 4 U1 25 U2 97 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2321 EP 2325 DI 10.1007/s11837-015-1591-5 PG 5 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100027 ER PT J AU Holcomb, GR Tylczak, J Carney, C AF Holcomb, Gordon R. Tylczak, Joseph Carney, Casey TI Oxidation of CoCrFeMnNi High Entropy Alloys SO JOM LA English DT Article ID DIFFUSION; MANGANESE; ADDITIONS; CHROMIUM; FUTURE AB Eight model high entropy alloys (HEAs) in the CoCrFeMnNi family (including one alloy each in the CoCrFeNi and CoFeMnNi subfamilies) were made, prepared, and exposed to laboratory air for 1100 h at 650A degrees C and 750A degrees C. Two commercial alloys, nickel-base superalloy 230 (N06230) and austenitic stainless steel 304H (S30409), were simultaneously exposed for comparison. Mass change oxidation kinetics were measured and cross-sections of exposed samples were observed. Seven of these HEAs contained much more Mn (12-24 wt.%) than is found in commercial heat-resistant stainless steels and superalloys. The oxidation resistance of CoCrFeNi was excellent and comparable to 304H at 650A degrees C and only slightly worse at 750A degrees C. The thin oxide scale on CoCrFeNi was primarily Cr oxide (presumably Cr2O3) with some Mn oxide at the outer part of the scale. The CoCrFeMnNi HEAs all experienced more rapid oxidation than CoCrFeNi and, especially at 750A degrees C, experienced oxide scale spallation. The addition of Y in the alloy to lower S improved the oxidation resistance of these HEAs. Alloy CoFeMnNi, without Cr, experienced much higher oxidation rates and scale spallation than the Cr-containing alloys. A linear regression analysis of the log of the parabolic rate constant, log(k(p)), as functions of wt.% Cr and Mn found a good correlation for the compositional dependence of the oxidation rate constant, especially at 650A degrees C. Mn was found to be more detrimental increasing log(k (p)) than Cr was helpful reducing log(k (p)). If CoCrFeMnNi HEAs are to be used in high temperature oxidizing environments, then examining lower levels of Mn, while maintaining Cr levels, should be pursued. C1 [Holcomb, Gordon R.; Tylczak, Joseph; Carney, Casey] Natl Energy Technol Lab, Albany, OR 97321 USA. [Carney, Casey] AECOM, Albany, OR 97321 USA. RP Holcomb, GR (reprint author), Natl Energy Technol Lab, 1450 Queen Ave SW, Albany, OR 97321 USA. EM Gordon.Holcomb@netl.doe.gov RI Holcomb, Gordon/G-9070-2013 OI Holcomb, Gordon/0000-0003-3542-5319 FU Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL) - Strategic Center for Coal; United States Government FX This work was funded by the Cross-Cutting Technologies Program at the National Energy Technology Laboratory (NETL) - Strategic Center for Coal, managed by Robert Romanosky (Technology Manager) and Charles Miller (Technology Monitor). The Research was executed through NETL's Office of Research and Development's Innovative Process Technologies (IPT) Field Work Proposal. This report was prepared as an account of work sponsored by 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. NR 24 TC 6 Z9 6 U1 12 U2 50 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2326 EP 2339 DI 10.1007/s11837-015-1517-2 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100028 ER PT J AU Egami, T Ojha, M Khorgolkhuu, O Nicholson, DM Stocks, GM AF Egami, T. Ojha, M. Khorgolkhuu, O. Nicholson, D. M. Stocks, G. M. TI Local Electronic Effects and Irradiation Resistance in High-Entropy Alloys SO JOM LA English DT Article ID SOLID-STATE AMORPHIZATION; INDUCED STRUCTURAL-CHANGE; HF-NB ALLOY; METALLIC-GLASS; MULTICOMPONENT ALLOYS; COMPUTER-SIMULATION; FLUCTUATIONS; TEMPERATURE; FORMABILITY; STRENGTH AB High-entropy alloys are multicomponent solid solutions in which various elements with different chemistries and sizes occupy the same crystallographic lattice sites. Thus, none of the atoms perfectly fit the lattice site, giving rise to considerable local lattice distortions and atomic-level stresses. These characteristics can be beneficial for performance under radiation and in a high-temperature environment, making them attractive candidates as nuclear materials. We discuss electronic origin of the atomic-level stresses based upon first-principles calculations using a density functional theory approach. C1 [Egami, T.] Univ Tennessee, Joint Inst Neutron Sci, Knoxville, TN 37996 USA. [Egami, T.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Egami, T.; Ojha, M.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Khorgolkhuu, O.] Univ Tennessee, Joint Inst Computat Sci, Oak Ridge, TN 37831 USA. [Egami, T.; Khorgolkhuu, O.; Stocks, G. M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Nicholson, D. M.] Univ N Carolina, Dept Phys, Asheville, NC 28804 USA. RP Egami, T (reprint author), Univ Tennessee, Joint Inst Neutron Sci, Knoxville, TN 37996 USA. EM egami@utk.edu RI Stocks, George Malcollm/Q-1251-2016 OI Stocks, George Malcollm/0000-0002-9013-260X FU Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; Office of Science of the Department of Energy [DE-AC05-00OR22725] FX This work was supported by the Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. Part of this research used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy under contract DE-AC05-00OR22725. NR 35 TC 5 Z9 5 U1 12 U2 64 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2345 EP 2349 DI 10.1007/s11837-015-1579-1 PG 5 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100030 ER PT J AU Troparevsky, MC Morris, JR Daene, M Wang, Y Lupini, AR Stocks, GM AF Troparevsky, M. Claudia Morris, James R. Daene, Markus Wang, Yang Lupini, Andrew R. Stocks, G. Malcolm TI Beyond Atomic Sizes and Hume-Rothery Rules: Understanding and Predicting High-Entropy Alloys SO JOM LA English DT Article ID COHERENT-POTENTIAL-APPROXIMATION; DENSITY-FUNCTIONAL THEORY; PRINCIPAL ELEMENT ALLOYS; MULTICOMPONENT ALLOYS; SOLID-SOLUTION; PHASE; MICROSTRUCTURE; IRON; BEHAVIOR; DESIGN AB High-entropy alloys constitute a new class of materials that provide an excellent combination of strength, ductility, thermal stability, and oxidation resistance. Although they have attracted extensive attention due to their potential applications, little is known about why these compounds are stable or how to predict which combination of elements will form a single phase. In this article, we present a review of the latest research done on these alloys focusing on the theoretical models devised during the last decade. We discuss semiempirical methods based on the Hume-Rothery rules and stability criteria based on enthalpies of mixing and size mismatch. To provide insights into the electronic and magnetic properties of high-entropy alloys, we show the results of first-principles calculations of the electronic structure of the disordered solid-solution phase based on both Korringa-Kohn-Rostoker coherent potential approximation and large supercell models of example face-centered cubic and body-centered cubic systems. We also discuss in detail a model based on enthalpy considerations that can predict which elemental combinations are most likely to form a single-phase high-entropy alloy. The enthalpies are evaluated via first-principles "high-throughput" density functional theory calculations of the energies of formation of binary compounds, and therefore it requires no experimental or empirically derived input. The model correctly accounts for the specific combinations of metallic elements that are known to form single-phase alloys while rejecting similar combinations that have been tried and shown not to be single phase. C1 [Troparevsky, M. Claudia; Lupini, Andrew R.; Stocks, G. Malcolm] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Morris, James R.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Daene, Markus] Lawrence Livermore Natl Lab, Phys & Life Sci, Livermore, CA 94551 USA. [Wang, Yang] Carnegie Mellon Univ, Pittsburgh Supercomp Ctr, Pittsburgh, PA 15213 USA. RP Troparevsky, MC (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM troparevskym@ornl.gov RI Morris, J/I-4452-2012; Stocks, George Malcollm/Q-1251-2016 OI Morris, J/0000-0002-8464-9047; Stocks, George Malcollm/0000-0002-9013-260X FU U.S. Department of Energy, Basic Energy Sciences, Division of Materials Sciences and Engineering; Office of Science of the Department of Energy [DE-AC05-00OR22725]; Laboratory Directed Research and Development Program at Lawrence Livermore National Laboratory [13-ERD-044]; U.S. Department of Energy, National Nuclear Security Administration [DE-AC52-07NA27344] FX This research was supported by the U.S. Department of Energy, Basic Energy Sciences, Division of Materials Sciences and Engineering (M.C.T., G.M.S., J.R.M., and A.R.L.). This research used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the Department of Energy under Contract DE-AC05-00OR22725. The work of M.D. was supported by the Laboratory Directed Research and Development Program at Lawrence Livermore National Laboratory under tracking code No. 13-ERD-044. Lawrence Livermore National Laboratory is operated by Lawrence Livermore National Security, LLC, for the U.S. Department of Energy, National Nuclear Security Administration under Contract DE-AC52-07NA27344. NR 56 TC 11 Z9 11 U1 20 U2 88 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD OCT PY 2015 VL 67 IS 10 BP 2350 EP 2363 DI 10.1007/s11837-015-1594-2 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA CR6WO UT WOS:000361489100031 ER PT J AU Li, J Pan, SY Kim, H Linn, JH Chiang, PC AF Li, Jacqueline Pan, Shu-Yuan Kim, Hyunook Linn, Jean H. Chiang, Pen-Chi TI Building green supply chains in eco-industrial parks towards a green economy: Barriers and strategies SO JOURNAL OF ENVIRONMENTAL MANAGEMENT LA English DT Article DE CO2 reduction; Waste-to-resource; Industrial park; Iron and steel-making industry; Petrochemical industry; Paper and pulping industry ID COMBINED HEAT; PERFORMANCE; SYSTEM; TECHNOLOGIES; REDUCTION; EMISSIONS; SYMBIOSIS; BUSINESS; CYCLES; CHINA AB As suggested by UNEP, the key to sustainable development is to create a "green economy" which should encapsulate all three sectors: the industry, the people, and the government. Therefore, there is an urgent need to develop and implement the green technologies into the existing facilities, especially in the developing countries. In this study, the role of green supply chains in eco-industrial parks (EIPs) towards a green economy was investigated. The strategies and effective evaluation procedures of the green economy were proposed by assessing the barriers from the perspective of institution, regulation, technology, and finance. In addition, three case studies from iron and steel-making, paper mill and pulping, and petrochemical industries were presented and illustrated for building the green supply chains. For example, in the case of Lin-Hai Industrial Park, a total of 15 efficient green supply chains using waste-to-resources technologies were established by 2012, resulting in an economic benefit of USD 100 million per year. It suggests that the green supply chains should be established to achieve both economic growth and environmental protection. With these successful experiences, building a green supply chain within industrial park should be extensively promoted to make traditional industries around the world being environmentally bearable, economic viable, and social equitable. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Li, Jacqueline] Wellesley Coll, Wellesley, MA 02481 USA. [Pan, Shu-Yuan; Chiang, Pen-Chi] Natl Taiwan Univ, Grad Inst Environm Engn, Taipei 10673, Taiwan. [Pan, Shu-Yuan] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. [Kim, Hyunook] Univ Seoul, Dept Energy & Environm Syst Engn, Seoul, South Korea. [Linn, Jean H.] Green Solut Inc, Potomac, MD 20854 USA. RP Chiang, PC (reprint author), Natl Taiwan Univ, Grad Inst Environm Engn, 71 Chou Shan Rd, Taipei 10673, Taiwan. EM pcchiang@ntu.edu.tw RI Pan, Shu-Yuan/A-3199-2017 OI Pan, Shu-Yuan/0000-0003-2082-4077 FU Ministry of Science and Technology (MOST) of Taiwan (R.O.C.) [MOST 104-3113-E-007-001, 103-2911-1-002-596]; R&D Program of MKE/KEIT [10037331] FX High appreciation goes to the Ministry of Science and Technology (MOST) of Taiwan (R.O.C.) under Grant Number MOST 104-3113-E-007-001 and 103-2911-1-002-596 for the financial support. In addition, Prof. H. Kim was supported by the R&D Program of MKE/KEIT (10037331, Development of Core Water Treatment Technologies based on Intelligent BT-NT-IT Fusion Platform). NR 45 TC 4 Z9 4 U1 7 U2 83 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0301-4797 EI 1095-8630 J9 J ENVIRON MANAGE JI J. Environ. Manage. PD OCT 1 PY 2015 VL 162 BP 158 EP 170 DI 10.1016/j.jenvman.2015.07.030 PG 13 WC Environmental Sciences SC Environmental Sciences & Ecology GA CR3WU UT WOS:000361264600019 PM 26241931 ER PT J AU Eslinger, PW Cameron, IM Dumais, JR Imardjoko, Y Marsoem, P McIntyre, JI Miley, HS Stoehlker, U Widodo, S Woods, VT AF Eslinger, Paul W. Cameron, Ian M. Dumais, Johannes Robert Imardjoko, Yudi Marsoem, Pujadi McIntyre, Justin I. Miley, Harry S. Stoehlker, Ulrich Widodo, Susilo Woods, Vincent T. TI Source term estimates of radioxenon released from the BaTek medical isotope production facility using external measured air concentrations SO JOURNAL OF ENVIRONMENTAL RADIOACTIVITY LA English DT Article DE Medical isotope production; Xe-133; Source-term estimation; Atmospheric modeling; CTBTO ID INTERNATIONAL MONITORING-SYSTEM; NUCLEAR-EXPLOSIONS; CTBT VERIFICATION; XENON; DISPERSION AB BATAN Teknologi (BaTek) operates an isotope production facility in Serpong, Indonesia that supplies Tc-99m for use in medical procedures. Atmospheric releases of Xe-133 in the production process at BaTek are known to influence the measurements taken at the closest stations of the radionuclide network of the International Monitoring System (IMS). The purpose of the IMS is to detect evidence of nuclear explosions, including atmospheric releases of radionuclides. The major xenon isotopes released from BaTek are also produced in a nuclear explosion, but the isotopic ratios are different. Knowledge of the magnitude of releases from the isotope production facility helps inform analysts trying to decide if a specific measurement result could have originated from a nuclear explosion. A stack monitor deployed at BaTek in 2013 measured releases to the atmosphere for several isotopes. The facility operates on a weekly cycle, and the stack data for June 15-21, 2013 show a release of 1.84 x 10(13) Bq of Xe-133. Concentrations of Xe-133 in the air are available at the same time from a xenon sampler located 14 km from BaTek. An optimization process using atmospheric transport modeling and the sampler air concentrations produced a release estimate of 1.88 x 10(13) Bq. The same optimization process yielded a release estimate of 1.70 x 10(13) Bq for a different week in 2012. The stack release value and the two optimized estimates are all within 10% of each other. Unpublished production data and the release estimate from June 2013 yield a rough annual release estimate of 8 x 10(14) Bq of Xe-133 in 2014. These multiple lines of evidence cross-validate the stack release estimates and the release estimates based on atmospheric samplers. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Eslinger, Paul W.; Cameron, Ian M.; McIntyre, Justin I.; Miley, Harry S.; Woods, Vincent T.] Pacific Northwest Lab, Richland, WA 99354 USA. [Dumais, Johannes Robert; Imardjoko, Yudi; Marsoem, Pujadi] PT BATAN Teknol, Puspiptek, Serpong, Indonesia. [Stoehlker, Ulrich] Fed Off Radiat Protect, D-78098 Freiburg, Germany. [Widodo, Susilo] Natl Nucl Energy Agcy Indonesia RATAN, Mampang Prapatan 12710, Jakarta, Indonesia. RP Eslinger, PW (reprint author), Pacific Northwest Lab, MSIN K7-76,902 Battelle Blvd,POB 999, Richland, WA 99354 USA. EM paul.w.eslinger@pnnl.gov; lan.cameron@pnnl.gov; dumais@batan.go.id; yudi@batan.go.id; pujadi@batan.go.id; justin.McIntyre@pnnl.gov; harry.miley@pnnl.gov; Ulrich.Stoehlker@CTBTO.ORG; swidodo@batan.go.id; Vincent.Woods@pnnl.gov RI McIntyre, Justin/P-1346-2014 OI McIntyre, Justin/0000-0002-3706-4310 FU U.S. Department of State and the Defense Threat Reduction Agency FX The authors also wish to acknowledge the funding support of the U.S. Department of State and the Defense Threat Reduction Agency. NR 24 TC 1 Z9 1 U1 0 U2 4 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0265-931X EI 1879-1700 J9 J ENVIRON RADIOACTIV JI J. Environ. Radioact. PD OCT PY 2015 VL 148 BP 10 EP 15 DI 10.1016/j.jenvrad.2015.05.026 PG 6 WC Environmental Sciences SC Environmental Sciences & Ecology GA CR2LT UT WOS:000361162100002 PM 26093852 ER PT J AU Snow, MS Clark, SB Morrison, SS Watrous, MG Olson, JE Snyder, DC AF Snow, Mathew S. Clark, Sue B. Morrison, Samuel S. Watrous, Matthew G. Olson, John E. Snyder, Darin C. TI Mechanical environmental transport of actinides and Cs-137 from an arid radioactive waste disposal site SO JOURNAL OF ENVIRONMENTAL RADIOACTIVITY LA English DT Article DE Plutonium; Americium; Pu; Am-241; Cs-137; Wind; Flood; Particulate ID SNAKE RIVER PLAIN; VERTICAL MIGRATION; SOIL-EROSION; IDAHO SOIL; PU-239,PU-240; CONTAMINATION; PLUTONIUM; PU-238; AM-241; RATES AB Aeolian and pluvial processes represent important mechanisms for the movement of actinides and fission products at the Earth's surface. Soil samples taken in the early 1970's near a Department of Energy radioactive waste disposal site (the Subsurface Disposal Area, SDA, located in southeastern Idaho) provide a case study for studying the mechanisms and characteristics of environmental actinide and Cs-137 transport in an arid environment. Multi-component mixing models suggest actinide contamination within 2.5 km of the SDA can be described by mixing between 2 distinct SDA end members and regional nuclear weapons fallout. The absence of chemical fractionation between Am-241 and Pu239+240 with depth for samples beyond the northeastern corner and lack of 241Am in-growth over time (due to Pu-241 decay) suggest mechanical transport and mixing of discrete contaminated particles under arid conditions. Occasional samples northeast of the SDA (the direction of the prevailing winds) contain anomalously high concentrations of Pu with Pu-240/Pu-239 isotopic ratios statistically identical to those in the northeastern corner. Taken together, these data suggest flooding resulted in mechanical transport of contaminated particles into the area between the SDA and a flood containment dike in the northeastern corner, following which subsequent contamination spreading in the northeastern direction resulted from wind transport of discrete particles. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Snow, Mathew S.; Clark, Sue B.; Morrison, Samuel S.] Washington State Univ, Dept Chem, Pullman, WA 99164 USA. [Snow, Mathew S.; Watrous, Matthew G.; Olson, John E.; Snyder, Darin C.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Snow, MS (reprint author), POB 1625, Idaho Falls, ID 83415 USA. EM mathew.snow@inl.gov RI Snyder, Darin/B-6863-2017 OI Snyder, Darin/0000-0001-8104-4248 FU U.S. Department of Homeland Security [2012-DN-130-NF0001-02]; Department of Energy Office of Science, Office of Basic Energy Sciences [DE-SC-000410] FX This material is based upon work supported by the U.S. Department of Homeland Security under Grant Award Number, 2012-DN-130-NF0001-02, and by the Department of Energy Office of Science, Office of Basic Energy Sciences, Heavy Elements Program under Award Number DE-SC-000410. The views and conclusions contained in this document are those of the authors and should not be interpreted as necessarily representing the official policies, either expressed or implied, of the U.S. Department of Homeland Security or U.S. Department of Energy. NR 25 TC 2 Z9 2 U1 0 U2 19 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0265-931X EI 1879-1700 J9 J ENVIRON RADIOACTIV JI J. Environ. Radioact. PD OCT PY 2015 VL 148 BP 42 EP 49 DI 10.1016/j.jenvrad.2015.06.009 PG 8 WC Environmental Sciences SC Environmental Sciences & Ecology GA CR2LT UT WOS:000361162100006 PM 26107287 ER PT J AU Eslinger, PW Bowyer, TW Cameron, IM Hayes, JC Miley, HS AF Eslinger, Paul W. Bowyer, Ted W. Cameron, Ian M. Hayes, James C. Miley, Harry S. TI Atmospheric plume progression as a function of time and distance from the release point for radioactive isotopes SO JOURNAL OF ENVIRONMENTAL RADIOACTIVITY LA English DT Article DE Atmospheric modeling; CTBTO; Atmospheric dilution; Radioisotope detection ID MEASURED AIR CONCENTRATIONS; PRODUCTION FACILITIES; NUCLEAR-EXPLOSIONS; DISPERSION; SYSTEM; XENON AB The radionuclide network of the International Monitoring System comprises up to 80 stations around the world that have aerosol and xenon monitoring systems designed to detect releases of radioactive materials to the atmosphere from nuclear explosions. A rule of thumb description of plume concentration and duration versus time and distance from the release point is useful when designing and deploying new sample collection systems. This paper uses plume development from atmospheric transport modeling to provide a power-law rule describing atmospheric dilution factors as a function of distance from the release point. Consider the plume center-line concentration seen by a ground-level sampler as a function of time based on a short-duration ground-level release of a nondepositing radioactive tracer. The concentration C (Bq m(-3)) near the ground varies with distance from the source with the relationship C = R x A(D,C) x e(-lambda(-1.552+0.0405)) x 5.37 x 10(-8) x D-2.35 where R is the release magnitude (Bq), D is the separation distance (km) from the ground level release to the measurement location, lambda is the decay constant (h(-1)) for the radionuclide of interest and A(D,C) is an attenuation factor that depends on the length of the sample collection period. This relationship is based on the median concentration for 10 release locations with different geographic characteristics and 365 days of releases at each location, and it has an R-2 of 0.99 for 32 distances from 100 to 3000 km. In addition, 90 percent of the modeled plumes fall within approximately one order of magnitude of this curve for all distances. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Eslinger, Paul W.; Bowyer, Ted W.; Cameron, Ian M.; Hayes, James C.; Miley, Harry S.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Eslinger, PW (reprint author), Pacific NW Natl Lab, MSIN K7-76,902 Battelle Blvd,POB 999, Richland, WA 99352 USA. EM paul.w.eslinger@pnnl.gov; ted.bowyer@pnnl.gov; ian.cameron@pnnl.gov; jc.hayes@pnnl.gov; harry.miley@pnnl.gov FU U.S. Defense Threat Reduction Agency [DE-AC05-76RL01830] FX The authors would like to acknowledge the U.S. Defense Threat Reduction Agency for their funding of this research under Contract DE-AC05-76RL01830. NR 17 TC 1 Z9 1 U1 1 U2 5 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0265-931X EI 1879-1700 J9 J ENVIRON RADIOACTIV JI J. Environ. Radioact. PD OCT PY 2015 VL 148 BP 123 EP 129 DI 10.1016/j.jenvrad.2015.06.022 PG 7 WC Environmental Sciences SC Environmental Sciences & Ecology GA CR2LT UT WOS:000361162100014 PM 26151301 ER PT J AU Dittrich, TM Boukhalfa, H Ware, SD Reimus, PW AF Dittrich, Timothy Mark Boukhalfa, Hakim Ware, Stuart Douglas Reimus, Paul William TI Laboratory investigation of the role of desorption kinetics on americium transport associated with bentonite colloids SO JOURNAL OF ENVIRONMENTAL RADIOACTIVITY LA English DT Article DE Americium; Granite/granodiorite; Reactive transport; Desorption kinetics; Column experiments; Bentonite colloids ID GRIMSEL TEST-SITE; RADIONUCLIDE RETARDATION EXPERIMENT; GRANITE FRACTURE; SORPTION REVERSIBILITY; POROUS-MEDIA; MONTMORILLONITE; MIGRATION; PLUTONIUM; AM(III); SYSTEM AB Understanding the parameters that control colloid-mediated transport of radionuclides is important for the safe disposal of used nuclear fuel. We report an experimental and reactive transport modeling examination of americium transport in a groundwater-bentonite-fracture fill material system. A series of batch sorption and column transport experiments were conducted to determine the role of desorption kinetics from bentonite colloids in the transport of americium through fracture materials. We used fracture fill material from a shear zone in altered granodiorite collected from the Grimsel Test Site (GTS) in Switzerland and colloidal suspensions generated from FEBEX bentonite, a potential repository backfill material. The colloidal suspension (100 mg L-1) was prepared in synthetic groundwater that matched the natural water chemistry at GTS and was spiked with 5.5 x 10(-10) M Am-241. Batch characterizations indicated that 97% of the americium in the stock suspension was adsorbed to the colloids. Breakthrough experiments conducted by injecting the americium colloidal suspension through three identical columns in series, each with mean residence times of 6 h, show that more than 95% of the bentonite colloids were transported through each of the columns, with modeled colloid filtration rates (k(f)) of 0.01-0.02 h(-1). Am recoveries in each column were 55-60%, and Am desorption rate constants from the colloids, determined from 1-D transport modeling, were 0.96, 0.98, and 0.91 h(-1) in the three columns, respectively. The consistency in Am recoveries and desorption rate constants in each column indicates that the Am was not associated with binding sites of widely-varying strengths on the colloids, as one binding site with fast kinetics represented the system accurately for all three sequential columns. Our data suggest that colloid-mediated transport of Am in a bentonite-fracture fill material system is unlikely to result in transport over long distance scales because of the ability of the fracture materials to rapidly strip Am from the bentonite colloids and the apparent lack of a strong binding site that would keep a fraction of the Am strongly-associated with the colloids. Published by Elsevier Ltd. C1 [Dittrich, Timothy Mark; Boukhalfa, Hakim; Ware, Stuart Douglas; Reimus, Paul William] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. RP Dittrich, TM (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, POB 1663,Mail Stop J966, Los Alamos, NM 87545 USA. EM timdittrich@lanl.gov; hakim@lanl.gov; dware@lanl.gov; preimus@lanl.gov FU U.S. DOE Nuclear Energy Office, Fuel Cycle R&D Program, Used Fuel Disposition Campaign FX The authors would like to thank Artaches Migdissov for HCh geochemical speciation modeling and Michael Cheshire and Hongwu Xu for conducting the quantitative X-ray diffraction analyses of the Grimsel materials. We also thank Ingo Blechschmidt of the Swiss Nuclear Waste Cooperative, NAGRA, for providing the granodiorite and FFM materials. This work was supported by the U.S. DOE Nuclear Energy Office, Fuel Cycle R&D Program, Used Fuel Disposition Campaign, which is administered by Sandia National Laboratories. The authors greatly appreciate the valuable comments provided by the editor and two anonymous reviewers. NR 43 TC 4 Z9 4 U1 5 U2 35 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0265-931X EI 1879-1700 J9 J ENVIRON RADIOACTIV JI J. Environ. Radioact. PD OCT PY 2015 VL 148 BP 170 EP 182 DI 10.1016/j.jenvrad.2015.07.001 PG 13 WC Environmental Sciences SC Environmental Sciences & Ecology GA CR2LT UT WOS:000361162100020 PM 26184579 ER PT J AU Lewis, LA Knight, KB Matzel, JE Prussin, SG Zimmer, MM Kinman, WS Ryerson, FJ Hutcheon, ID AF Lewis, L. A. Knight, K. B. Matzel, J. E. Prussin, S. G. Zimmer, M. M. Kinman, W. S. Ryerson, F. J. Hutcheon, I. D. TI Spatially-resolved analyses of aerodynamic fallout from a uranium-fueled nuclear test SO JOURNAL OF ENVIRONMENTAL RADIOACTIVITY LA English DT Article DE SIMS; Trinitite; Fallout; Device debris; Nuclear forensics ID TRINITITE; PARTICLES; DEBRIS AB Five silicate fallout glass spherules produced in a uranium-fueled, near-surface nuclear test were characterized by secondary ion mass spectrometry, electron probe microanalysis, autoradiography, scanning electron microscopy, and energy-dispersive x-ray spectroscopy. Several samples display compositional heterogeneity suggestive of incomplete mixing between major elements and natural U (U-238/U-235 = 0.00725) and enriched U. Samples exhibit extreme spatial heterogeneity in U isotopic composition with 0.02 < U-235/U-238 < 11.84 among all five spherules and 0.02 < U-235/U-238 < 7.41 within a single spherule. In two spherules, the U-235/U-238 ratio is correlated with changes in major element composition, suggesting the agglomeration of chemically and isotopically distinct molten precursors. Two samples are nearly homogenous with respect to major element and uranium isotopic composition, suggesting extensive mixing possibly due to experiencing higher temperatures or residing longer in the fireball. Linear correlations between U-234/U-238, U-235/U-238, and U-236/U-238 ratios are consistent with a twocomponent mixing model, which is used to illustrate the extent of mixing between natural and enriched U end members. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Lewis, L. A.; Knight, K. B.; Matzel, J. E.; Ryerson, F. J.; Hutcheon, I. D.] Lawrence Livermore Natl Lab, Glenn T Seaborg Inst, Livermore, CA 94550 USA. [Lewis, L. A.; Prussin, S. G.] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA. [Zimmer, M. M.; Kinman, W. S.] Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Lewis, LA (reprint author), Lawrence Livermore Natl Lab, Glenn T Seaborg Inst, 7000 East Ave, Livermore, CA 94550 USA. EM lewis105@llnl.gov FU National Nuclear Security Administration's Next Generation Safeguards Initiative; Laboratory Directed Research and Development Program at LLNL [10-SI-016, 13-ERD-062]; U.S. Department of Energy's National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation Research and Development; U.S. Department of Energy, Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We thank Christina Ramon for help with sample preparation; Ross Williams, Kerri Schorzman, and Darren Tollstrup for MC-ICP-MS measurements of the standard glasses; Gary Eppich, Ben Jacobsen, and Naomi Marks for helpful discussions; and Gary Stone and Anna Lindquist for assistance with autoradiography. This research was performed under appointment to the Nuclear Nonproliferation International Safeguards Graduate Fellowship Program sponsored by the National Nuclear Security Administration's Next Generation Safeguards Initiative. This work was supported by the Laboratory Directed Research and Development Program (projects 10-SI-016 and 13-ERD-062) at LLNL, and we also thank the U.S. Department of Energy's National Nuclear Security Administration, Office of Defense Nuclear Nonproliferation Research and Development, for financial support. 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 29 TC 3 Z9 3 U1 8 U2 27 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0265-931X EI 1879-1700 J9 J ENVIRON RADIOACTIV JI J. Environ. Radioact. PD OCT PY 2015 VL 148 BP 183 EP 195 DI 10.1016/j.jenvrad.2015.04.006 PG 13 WC Environmental Sciences SC Environmental Sciences & Ecology GA CR2LT UT WOS:000361162100021 PM 26225462 ER PT J AU Bragg, AD Ireland, PJ Collins, LR AF Bragg, Andrew D. Ireland, Peter J. Collins, Lance R. TI On the relationship between the non-local clustering mechanism and preferential concentration SO JOURNAL OF FLUID MECHANICS LA English DT Article DE isotropic turbulence; multiphase and particle-laden flows; turbulent flows ID HOMOGENEOUS ISOTROPIC TURBULENCE; INERTIAL PARTICLES; AEROSOL-PARTICLES; FLOW-FIELDS; HEAVY-PARTICLES; VELOCITY; SIMULATIONS; STATISTICS; COLLISION AB 'Preferential concentration' (Squires & Eaton, Phys. Fluids, vol. A3, 1991, pp. 1169-1178) refers to the clustering of inertial particles in the high strain, low-rotation regions of turbulence. The 'centrifuge mechanism' of Maxey (J. Fluid Mech., vol. 174, 1987, pp. 441-465) appears to explain this phenomenon. In a recent paper, Bragg & Collins (New J. Phys., vol. 16, 2014, 055013) showed that the centrifuge mechanism is dominant only in the regime St << 1, where St is the Stokes number based on the Kolmogorov time scale. Outside this regime, the centrifuge mechanism gives way to a non-local, path history symmetry breaking mechanism. However, despite the change in the clustering mechanism, the instantaneous particle positions continue to correlate with high strain, low-rotation regions of the turbulence. In this paper, we analyse the exact equation governing the radial distribution function and show how the non-local clustering mechanism is influenced by, but not dependent upon, the preferential sampling of the fluid velocity gradient tensor along the particle path histories in such a way as to generate a bias for clustering in high strain regions of the turbulence. We also show how the non-local mechanism still generates clustering, but without preferential concentration, in the limit where the time scales of the fluid velocity gradient tensor measured along the inertial particle trajectories approaches zero (such as white noise flows or for particles in turbulence settling under strong gravity). Finally, we use data from a direct numerical simulation of inertial particles suspended in Navier-Stokes turbulence to validate the arguments presented in this study. C1 [Bragg, Andrew D.; Ireland, Peter J.; Collins, Lance R.] Cornell Univ, Sibley Sch Mech & Aerosp Engn, Ithaca, NY 14853 USA. RP Bragg, AD (reprint author), Los Alamos Natl Lab, Appl Math & Plasma Phys Grp, POB 1663, Los Alamos, NM 87545 USA. EM adbragg265@gmail.com RI Bragg, Andrew/K-6099-2015 OI Bragg, Andrew/0000-0001-7068-8048 FU National Science Foundation [CBET-0967349]; National Science Foundation FX The authors acknowledge financial support from the National Science Foundation through grant CBET-0967349 and through the Graduate Research Fellowship awarded to P.J.I. Computational simulations were performed on Yellowstone Computational and Information Systems Laboratory (2012) (ark:/85065/d7wd3xhc) at the US National Center for Atmospheric Research through its Computational and Information Systems Laboratory (sponsored by the National Science Foundation). NR 40 TC 6 Z9 6 U1 6 U2 15 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0022-1120 EI 1469-7645 J9 J FLUID MECH JI J. Fluid Mech. PD OCT PY 2015 VL 780 BP 327 EP 343 DI 10.1017/jfm.2015.474 PG 17 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA CR6SV UT WOS:000361478600016 ER PT J AU Achyuthan, KE Wheeler, DR AF Achyuthan, Komandoor E. Wheeler, David R. TI Easy parallel screening of reagent stability, quality control, and metrology in solid phase peptide synthesis (SPPS) and peptide couplings for microarrays SO JOURNAL OF PEPTIDE SCIENCE LA English DT Article DE COMU; solid phase peptide synthesis; SPPS; metrology; fluorescence; absorption; immunochemistry; YGGFL; (3-aminopropyl)triethoxysilane; APTES AB Evaluating the stability of coupling reagents, quality control (QC), and surface functionalization metrology are all critical to the production of high quality peptide microarrays. We describe a broadly applicable screening technique for evaluating the fidelity of solid phase peptide synthesis (SPPS), the stability of activation/coupling reagents, and a microarray surface metrology tool. This technique was used to assess the stability of the activation reagent 1-{[1-(Cyano-2-ethoxy-2-oxo-ethylidenaminooxy)dimethylamino-morpholinomethylene]} methaneaminiumHexafluorophosphate (COMU) (Sigma-Aldrich, St. Louis, MO, USA) by SPPS of Leu-Enkephalin (YGGFL) or the coupling of commercially synthesized YGGFL peptides to (3-aminopropyl) triethyoxysilane-modified glass surfaces. Coupling efficiency was quantitated by fluorescence signaling based on immunoreactivity of the YGGFL motif. It was concluded that COMU solutions should be prepared fresh and used within 5 h when stored at similar to 23 degrees C and not beyond 24 h if stored refrigerated, both in closed containers. Caveats to gauging COMU stability by absorption spectroscopy are discussed. Commercial YGGFL peptides needed independent QC, due to immunoreactivity variations for the same sequence synthesized by different vendors. This technique is useful in evaluating the stability of other activation/coupling reagents besides COMU and as a metrology tool for SPPS and peptide microarrays. Copyright (C) 2015 European Peptide Society and John Wiley & Sons, Ltd. C1 [Achyuthan, Komandoor E.] Sandia Natl Labs, Biol Chem Phys Microsensors Dept, Albuquerque, NM 87185 USA. [Wheeler, David R.] Sandia Natl Labs, Special Technol Dept, Albuquerque, NM 87185 USA. RP Achyuthan, KE (reprint author), Sandia Natl Labs, Biol Chem Phys Microsensors Dept, 1515 Eubank Blvd, Albuquerque, NM 87185 USA. EM kachyut@sandia.gov FU Lockheed Martin Corporation, for United States Department of Energy's (DOE) National Nuclear Security Administration (NNSA) [DE-AC04-94AL85000]; Department of Homeland Security (DHS), USA [159549] 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 United States Department of Energy's (DOE) National Nuclear Security Administration (NNSA) under contract DE-AC04-94AL85000. This work was supported by project number 159549 titled `Next Generation Diagnostic Approaches to Determine Human Exposure to Dangerous Pathogens,' funded by the Department of Homeland Security (DHS), USA. NR 25 TC 0 Z9 0 U1 2 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1075-2617 EI 1099-1387 J9 J PEPT SCI JI J. Pept. Sci. PD OCT PY 2015 VL 21 IS 10 BP 751 EP 757 DI 10.1002/psc.2806 PG 7 WC Biochemistry & Molecular Biology; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA CR6SM UT WOS:000361477700001 PM 26310933 ER PT J AU Hao, H Wang, M Zhou, Y Wang, HW Ouyang, MG AF Hao, Han Wang, Michael Zhou, Yan Wang, Hewu Ouyang, Minggao TI Levelized costs of conventional and battery electric vehicles in china: Beijing experiences SO MITIGATION AND ADAPTATION STRATEGIES FOR GLOBAL CHANGE LA English DT Article DE Levelized cost; Electric vehicle; China; EV Beijing program ID GREENHOUSE-GAS EMISSIONS; ENERGY-CONSUMPTION; TRANSPORT; IMPACT; FLEET; STRATEGIES; OWNERSHIP; SHANGHAI; BENEFITS; POLICIES AB Electric vehicles offer the potential to reduce oil consumption, air pollutants, and greenhouse gas (GHG) emissions. To take advantage of electric vehicles and improve its urban environment, Beijing, as one of China's most polluted cities, launched an electric vehicle promotion program that provided a generous subsidy for consumers who purchased battery electric vehicles (BEVs). In this study, we compare the levelized costs of a conventional vehicle (CV) versus a BEV using real data from the Beijing BEV subsidy program. Levelized cost for this study considers consumer driving patterns and vehicle age. For consumers with average driving profiles-i.e., an average driving distance of around 20 km per trip-the levelized cost of CVs decreases from 1.40 yuan/km for an 8-year vehicle lifetime to 1.04 yuan/km for a 15-year lifetime, while the levelized cost for BEVs decreases from 1.44 yuan/km for an 8-year vehicle lifetime to 1.01 yuan/km for a 15-year lifetime. BEVs are more cost competitive than CVs for consumers with medium and high driving profiles and a 12-year and 15-year lifetime. Under current conditions, the subsidy and tax incentives are necessary to make BEVs cost competitive. However, we project that, even if the subsidy is phased out in 2020, BEVs may become cost competitive with CVs because of the decrease in battery cost. Our study results suggest that the BEV subsidy should reflect changes in battery cost and gasoline prices to help continuing deployment of BEVs. C1 [Hao, Han; Wang, Hewu; Ouyang, Minggao] Tsinghua Univ, State Key Lab Automot Safety & Energy, Beijing 100084, Peoples R China. [Wang, Michael; Zhou, Yan] Argonne Natl Lab, Div Energy Syst, Syst Assessment Grp, Argonne, IL 60439 USA. [Hao, Han; Wang, Hewu; Ouyang, Minggao] Tsinghua Univ, China Automot Energy Res Ctr, Beijing 100084, Peoples R China. [Hao, Han] Univ Chicago, Energy Policy Inst Chicago, Chicago, IL 60616 USA. RP Ouyang, MG (reprint author), Tsinghua Univ, State Key Lab Automot Safety & Energy, Beijing 100084, Peoples R China. EM ouymg@tsinghua.edu.cn FU Ministry of Science and Technology [2010DFA72760, 2011DFA60650, 2011AA11A288]; China Automotive Energy Research Center (CAERC) program; Vehicle Technology Office, Energy Efficiency and Renewable Energy Office, U.S. Department of Energy [DE-AC02-06CH11357] FX The project is supported by the Ministry of Science and Technology (2010DFA72760, 2011DFA60650, 2011AA11A288) and the China Automotive Energy Research Center (CAERC) program. The efforts of Michael Wang and Yan Zhou of Argonne National Laboratory are supported by the Vehicle Technology Office, Energy Efficiency and Renewable Energy Office, U.S. Department of Energy under Contract DE-AC02-06CH11357. The authors would like to thank Dr. Thomas Stephens of Argonne National Laboratory for his helpful comments and the anonymous reviewers for their review and comments. NR 54 TC 5 Z9 5 U1 8 U2 19 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1381-2386 EI 1573-1596 J9 MITIG ADAPT STRAT GL JI Mitig. Adapt. Strateg. Glob. Chang. PD OCT PY 2015 VL 20 IS 7 BP 1229 EP 1246 DI 10.1007/s11027-013-9536-1 PG 18 WC Environmental Sciences SC Environmental Sciences & Ecology GA CR6DA UT WOS:000361432300013 ER PT J AU Lehmann, M Madison, C Ghosh, PM Miller, ZA Greicius, MD Kramer, JH Coppola, G Miller, BL Jagust, WJ Gorno-Tempini, ML Seeley, WW Rabinovici, GD AF Lehmann, Manja Madison, Cindee Ghosh, Pia M. Miller, Zachary A. Greicius, Michael D. Kramer, Joel H. Coppola, Giovanni Miller, Bruce L. Jagust, William J. Gorno-Tempini, Maria L. Seeley, William W. Rabinovici, Gil D. TI Loss of functional connectivity is greater outside the default mode network in nonfamilial early-onset Alzheimer's disease variants SO NEUROBIOLOGY OF AGING LA English DT Article DE Networks; Intrinsic connectivity; Functional magnetic resonance imaging; Alzheimer's disease; Posterior cortical atrophy; Logopenic-variant primary progressive aphasia ID POSTERIOR CORTICAL ATROPHY; PRIMARY PROGRESSIVE APHASIA; AMYLOID-BETA; BRAIN; PATTERNS; PATHOLOGY; DEMENTIA; BURDEN; TAU; AGE AB The common and specific involvement of brain networks in clinical variants of Alzheimer's disease (AD) is not well understood. We performed task-free ("resting-state") functional imaging in 60 nonfamilial AD patients, including 20 early-onset AD (age at onset <65 years, amnestic/dysexecutive deficits), 24 logopenic aphasia (language deficits), and 16 posterior cortical atrophy patients (visual deficits), as well as 60 healthy controls. Seed-based connectivity analyses were conducted to assess differences between groups in 3 default mode network (DMN) components (anterior, posterior, and ventral) and 4 additional non-DMN networks: left and right executive-control, language, and higher visual networks. Significant decreases in connectivity were found across AD variants compared with controls in the non-DMN networks. Within the DMN components, patients showed higher connectivity in the anterior DMN, in particular in logopenic aphasia. No significant differences were found for the posterior and ventral DMN. Our findings suggest that loss of functional connectivity is greatest in networks outside the DMN in early-onset and nonamnestic AD variants and may thus be a better biomarker in these patients. (C) 2015 Elsevier Inc. All rights reserved. C1 [Lehmann, Manja; Ghosh, Pia M.; Miller, Zachary A.; Kramer, Joel H.; Miller, Bruce L.; Jagust, William J.; Gorno-Tempini, Maria L.; Seeley, William W.; Rabinovici, Gil D.] Univ Calif San Francisco, Dept Neurol, Memory & Aging Ctr, San Francisco, CA USA. [Lehmann, Manja; Madison, Cindee; Ghosh, Pia M.; Jagust, William J.; Rabinovici, Gil D.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Lehmann, Manja] UCL, Inst Neurol, Dementia Res Ctr, Dept Neurodegenerat Dis, London WC1N 3BG, England. [Greicius, Michael D.] Stanford Univ, Sch Med, Dept Neurol & Neurol Sci, FIND Lab, Stanford, CA 94305 USA. [Coppola, Giovanni] Univ Calif Los Angeles, David Geffen Sch Med, Semel Inst Neurosci & Human Behav, Dept Psychiat, Los Angeles, CA 90095 USA. [Jagust, William J.; Rabinovici, Gil D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Lehmann, M (reprint author), UCL, Inst Neurol, Dementia Res Ctr, Queen Sq, London WC1N 3BG, England. EM m.lehmann@ucl.ac.uk FU Alzheimer's Research UK [ART-TRFUS2011]; National Institute on Aging [R01-AG045611, R01AG034570, P01-AG1972403, P50-AG023501]; Douglas French Alzheimer's Foundation; State of California Department of Health Services Alzheimer's Disease Research Center of California grant [04-33516]; Hellman Family Foundation; Hilblom grant; National Institute on Aging (NIA) [U24 AG21886] FX This work was supported by an Alzheimer's Research UK grant to Manja Lehmann (ART-TRFUS2011); National Institute on Aging grants R01-AG045611 to Gil D. Rabinovici, R01AG034570 to William J. Jagust, P01-AG1972403 to William W. Seeley and Bruce L. Miller and P50-AG023501 to William W. Seeley, Gil D. Rabinovici, and Bruce L. Miller; John Douglas French Alzheimer's Foundation to Gil D. Rabinovici; State of California Department of Health Services Alzheimer's Disease Research Center of California grant 04-33516 to Bruce L. Miller; Hellman Family Foundation to Gil D. Rabinovici, and a Hilblom grant to Bruce L. Miller which supports normal aging research at the Memory and Aging Center. Samples from the National Cell Repository for Alzheimer's Disease (NCRAD), which receives government support under a cooperative agreement grant (U24 AG21886) awarded by the National Institute on Aging (NIA), were used in this study. The authors thank contributors who collected samples used in this study, as well as patients and their families, whose help and participation made this work possible. NR 57 TC 4 Z9 4 U1 2 U2 11 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0197-4580 EI 1558-1497 J9 NEUROBIOL AGING JI Neurobiol. Aging PD OCT PY 2015 VL 36 IS 10 BP 2678 EP 2686 DI 10.1016/j.neurobiolaging.2015.06.029 PG 9 WC Geriatrics & Gerontology; Neurosciences SC Geriatrics & Gerontology; Neurosciences & Neurology GA CQ9JA UT WOS:000360929100004 PM 26242705 ER PT J AU Crowell, SR Smith, JN Creim, JA Faber, W Teeguarden, JG AF Crowell, S. R. Smith, J. N. Creim, J. A. Faber, W. Teeguarden, J. G. TI Physiologically based pharmacokinetic modeling of ethyl acetate and ethanol in rodents and humans SO REGULATORY TOXICOLOGY AND PHARMACOLOGY LA English DT Article DE Ethyl acetate; Ethanol; Physiologically based pharmacokinetic modeling; Metabolic series approach; Extrapolation; Pharmacokinetics ID METABOLISM; RATS; ACETALDEHYDE AB A physiologically based pharmacokinetic (PBPK) model was developed and applied to a metabolic series approach for the ethyl series (i.e., ethyl acetate, ethanol, acetaldehyde, and acetate). This approach bases toxicity information on dosimetry analyses for metabolically linked compounds using pharmacokinetic data for each compound and toxicity data for parent or individual compounds. In vivo pharmacokinetic studies of ethyl acetate and ethanol were conducted in rats following IV and inhalation exposure. Regardless of route, ethyl acetate was rapidly converted to ethanol. Blood concentrations of ethyl acetate and ethanol following both IV bolus and infusion suggested linear kinetics across blood concentrations from 0.1 to 10 mM ethyl acetate and 0.01-0.8 mM ethanol. Metabolic parameters were optimized and evaluated based on available pharmacokinetic data. The respiratory bioavailability of ethyl acetate and ethanol were estimated from closed chamber inhalation studies and measured ventilation rates. The resulting ethyl series model successfully reproduces blood ethyl acetate and ethanol kinetics following IV administration and inhalation exposure in rats, and blood ethanol kinetics following inhalation exposure to ethanol in humans. The extrapolated human model was used to derive human equivalent concentrations for the occupational setting of 257-2120 ppm ethyl acetate and 72-517 ppm ethyl acetate for continuous exposure, corresponding to rat LOAELs of 350 and 1500 ppm. (C) 2015 Elsevier Inc. All rights reserved. C1 [Crowell, S. R.; Smith, J. N.; Creim, J. A.; Teeguarden, J. G.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Faber, W.] Willem Faber Toxicol Consulting LLC, Victor, NY USA. RP Crowell, SR (reprint author), 902 Battelle Blvd, Richland, WA 99352 USA. EM crowell.susan@gene.com FU Oxo-Process Panel of the American Chemistry Council FX The authors would like to acknowledge the Oxo-Process Panel of the American Chemistry Council for providing funding that supported this research. NR 28 TC 1 Z9 1 U1 1 U2 4 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0273-2300 EI 1096-0295 J9 REGUL TOXICOL PHARM JI Regul. Toxicol. Pharmacol. PD OCT PY 2015 VL 73 IS 1 BP 452 EP 462 DI 10.1016/j.yrtph.2015.07.021 PG 11 WC Medicine, Legal; Pharmacology & Pharmacy; Toxicology SC Legal Medicine; Pharmacology & Pharmacy; Toxicology GA CR5UU UT WOS:000361410700048 PM 26297692 ER PT J AU Liang, LJ Qi, MQ Yang, J Shen, XP Zhai, JQ Xu, WZ Jin, BB Liu, WW Feng, YJ Zhang, CH Lu, H Chen, HT Kang, L Xu, WW Chen, J Cui, TJ Wu, PH Liu, SG AF Liang, Lanju Qi, Meiqing Yang, Jing Shen, Xiaopeng Zhai, Jiquan Xu, Weizong Jin, Biaobing Liu, Weiwei Feng, Yijun Zhang, Caihong Lu, Hai Chen, Hou-Tong Kang, Lin Xu, Weiwei Chen, Jian Cui, Tie Jun Wu, Peiheng Liu, Shenggang TI Anomalous Terahertz Reflection and Scattering by Flexible and Conformal Coding Metamaterials SO ADVANCED OPTICAL MATERIALS LA English DT Article ID QUARTER-WAVE PLATE; BROAD-BAND; DIGITAL METAMATERIALS; SPECTROSCOPY; METASURFACES; TECHNOLOGY; ABSORBERS; DEVICES; PHASE; LIGHT AB Arbitrary control of terahertz (THz) waves remains a significant challenge although it promises many important applications. Here, a method to tailor the reflection and scattering of THz waves in an anomalous manner by using 1-bit coding metamaterials is presented. Specific coding sequences result in various THz far-field reflection and scattering patterns, ranging from a single beam to two, three, and numerous beams, which depart obviously from the ordinary Snell's law of reflection. By optimizing the coding sequences, a wideband THz thin film metamaterial with extremely low specular reflection, due to the scattering of the incident wave into various directions, is demonstrated. As a result, the reflection from a flat and flexible metamaterial can be nearly uniformly distributed in the half space with small intensity at each specific direction, manifesting a diffuse reflection from a rough surface. Both simulation and experimental results show that a reflectivity less than -10 dB is achieved over a wide frequency range from 0.8 to 1.4 THz, and it is insensitive to the polarization of the incident wave. This work reveals new opportunities arising from coding metamaterials in effective manipulation of THz wave propagation and may offer widespread applications. C1 [Liang, Lanju; Zhai, Jiquan; Jin, Biaobing; Zhang, Caihong; Kang, Lin; Xu, Weiwei; Chen, Jian; Wu, Peiheng] Nanjing Univ, Sch Elect Sci & Engn, RISE, Nanjing 210093, Jiangsu, Peoples R China. [Qi, Meiqing; Shen, Xiaopeng; Cui, Tie Jun] Southeast Univ, State Key Lab Millimeter Waves, Nanjing 210096, Jiangsu, Peoples R China. [Yang, Jing; Liu, Weiwei] Nankai Univ, Inst Modern Opt, Tianjin 300071, Peoples R China. [Xu, Weizong; Feng, Yijun; Lu, Hai] Nanjing Univ, Sch Elect Sci & Engn, Nanjing 210093, Jiangsu, Peoples R China. [Jin, Biaobing; Liu, Weiwei; Chen, Jian; Cui, Tie Jun; Liu, Shenggang] Univ Elect Sci & Technol China, Cooperat Innovat Ctr Terahertz Sci, Chengdu 611731, Peoples R China. [Chen, Hou-Tong] Los Alamos Natl Lab, Mat Phys & Applicat Div, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. Univ Elect Sci & Technol China, Sch Phys Elect, Terahertz Res Ctr, Chengdu 610054, Sichuan, Peoples R China. RP Jin, BB (reprint author), Nanjing Univ, Sch Elect Sci & Engn, RISE, Nanjing 210093, Jiangsu, Peoples R China. EM bbjin@nju.edu.cn; liuweiwei@nankai.edu.cn; tjcui@seu.edu.cn RI Chen, Hou-Tong/C-6860-2009; Liu, Weiwei/G-7660-2011 OI Chen, Hou-Tong/0000-0003-2014-7571; Liu, Weiwei/0000-0001-6036-9641 FU National Basic Research Program of China [2014CB339800, 2011CBA00107]; National High-Tech R&D Program of China [2011AA010204, 2012AA030402]; National Natural Science Foundation [61071009, 61138001, 61371035, 11234006]; National Instrumentation Program [2012YQ14005]; Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD); Jiangsu Provincial Key Laboratory of Advanced Manipulating Technique of Electromagnetic Wave; Technological Development project of Shandong Province [2013GGA04021] FX L.L., M.Q., and J.Y. contributed equally to this work. This work is supported by the National Basic Research Program of China (Grant Nos. 2014CB339800 and 2011CBA00107), the National High-Tech R&D Program of China (Grant Nos. 2011AA010204 and 2012AA030402), the National Natural Science Foundation (Grant Nos. 61071009, 61138001, 61371035, and 11234006), the National Instrumentation Program under Grant No. 2012YQ14005, the Priority Academic Program Development of Jiangsu Higher Education Institutions (PAPD), and Jiangsu Provincial Key Laboratory of Advanced Manipulating Technique of Electromagnetic Wave. Dr. Liang with Zaozhuang University is also supported by Technological Development project of Shandong Province (Grant No. 2013GGA04021). The authors thank Hao Qian for his enthusiasm and drawing of the illustrations. The authors declare that they have no competing interests. These acknowledgements were updated on October 20, 2015. NR 40 TC 28 Z9 29 U1 23 U2 23 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 OCT PY 2015 VL 3 IS 10 BP 1374 EP 1380 PG 7 WC Materials Science, Multidisciplinary; Optics SC Materials Science; Optics GA CU1IG UT WOS:000363273600010 ER PT J AU Gutierrez, G AF Gutierrez, G. TI Dark Energy, a Summary SO NUCLEAR AND PARTICLE PHYSICS PROCEEDINGS LA English DT Proceedings Paper CT 10th Latin American Symposium of High Energy Physics (SILAFAE) CY NOV 24, 2014 CL Medellin, COLOMBIA SP Univ Andes, Inst Tecnologico Metropolitano, Univ Nacl Colombia, Univ Antonio Narino, Univ Antioquia, Univ Ind Santander, Univ Valle, Univ Tolima DE Dark Energy; Accelerated Expansion; Cosmological Constant ID BARYON ACOUSTIC-OSCILLATIONS; SUPERNOVAE; GALAXIES; SAMPLES; SPACE AB The accelerated expansion of the Universe, described by the term Dark Energy, is one of the most important open questions in Cosmology today. This mysterious Dark Energy comprises about 70 % of the Universe and all the available data to date favors the notion that it is a Cosmological Constant. We will review the current status of the experimental data on Dark Energy and provide a short description of the upcoming experiments poised to shed light on this problem. C1 [Gutierrez, G.] Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. RP Gutierrez, G (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. NR 12 TC 0 Z9 0 U1 0 U2 0 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2405-6014 EI 1873-3832 J9 NUCL PART PHYS P JI Nucl. Part. Phys. Proc. PD OCT-DEC PY 2015 VL 267 BP 332 EP 341 DI 10.1016/j.nuclphysbps.2015.10.127 PG 10 GA EF4KS UT WOS:000390294800053 ER PT J AU Shamma, M Caspi, EN Anasori, B Clausen, B Brown, DW Vogel, SC Presser, V Amini, S Yeheskel, O Barsoum, MW AF Shamma, Mohamed Caspi, El'ad N. Anasori, Babak Clausen, Bjorn Brown, Donald W. Vogel, Sven C. Presser, Volker Amini, Shahram Yeheskel, Ori Barsoum, Michel W. TI In situ neutron diffraction evidence for fully reversible dislocation motion in highly textured polycrystalline Ti2AlC samples SO ACTA MATERIALIA LA English DT Article DE MAX phases; Neutron scattering; Mechanical properties; Elasto-Plastic Self-Consistent model ID KINKING NONLINEAR ELASTICITY; SINGLE-CRYSTALS; STAINLESS-STEEL; DEFORMATION; TEMPERATURE; MAGNESIUM; NANOINDENTATIONS; PRESSURE; STRESSES; BEHAVIOR AB Herein careful analysis of in situ neutron diffraction patterns obtained, while cyclically loading highly textured polycrystalline Ti2AlC, a MAX phase, samples, provides compelling experimental evidence in the form of fully reversible peak lattice elastic strain loops and peak widening and narrowing upon load cycling for the existence of fully reversible dislocation motion. A comparison of the measured and calculated dislocation densities clearly shows that dislocation pileups alone cannot account for the experimental observations. Another micromechanism needs to be invoked. Based on the propensity of the MAX phases to deform by kinking, the micromechanism proposed is either the nucleation and annihilation of incipient kink bands, IKB, and/or the bowing of dislocations in preexisting low angle kink boundaries, LAKB. This micromechanism plays a vital role during the initial deformation of layered and other plastically anisotropic solids such as hexagonal close-packed metals. Consequently, the ramifications of this work on geology, metallurgy and other fields will prove quite important. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Shamma, Mohamed; Caspi, El'ad N.; Anasori, Babak; Presser, Volker; Amini, Shahram; Yeheskel, Ori; Barsoum, Michel W.] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. [Presser, Volker] Drexel Univ, AJ Drexel Nanotechnol Inst, Philadelphia, PA 19104 USA. [Clausen, Bjorn; Vogel, Sven C.] Los Alamos Natl Lab, Lujan Ctr, Los Alamos, NM 87545 USA. [Brown, Donald W.] Los Alamos Natl Lab, MST 8, Los Alamos, NM 87545 USA. [Yeheskel, Ori] Nucl Res Ctr Negev, IL-84190 Beer Sheva, Israel. RP Barsoum, MW (reprint author), Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. EM barsoumw@drexel.edu RI Presser, Volker/F-1975-2010; Anasori, Babak/O-4828-2015; Clausen, Bjorn/B-3618-2015 OI Presser, Volker/0000-0003-2181-0590; Anasori, Babak/0000-0002-1955-253X; Clausen, Bjorn/0000-0003-3906-846X FU Army Research Office - United States [W911NF-07-1-0628]; Department of Energy's Office of Basic Energy Sciences; DOE [DE-AC52-06NA25396]; Alexander von Humboldt Foundation - Germany FX This work was supported by the Army Research Office - United States (No. W911NF-07-1-0628). This work has benefited from the use of the Lujan Neutron Scattering Center at LANSCE, funded by the Department of Energy's Office of Basic Energy Sciences. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract DE-AC52-06NA25396. Use of the equipment of the Centralized Research Facility (Drexel University) is acknowledged. V.P. acknowledges financial support by the Alexander von Humboldt Foundation - Germany. NR 46 TC 5 Z9 5 U1 1 U2 35 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD OCT 1 PY 2015 VL 98 BP 51 EP 63 DI 10.1016/j.actamat.2015.07.023 PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CR1GX UT WOS:000361074000005 ER PT J AU Cao, GH Russell, AM Oertel, CG Skrotzki, W AF Cao, G. H. Russell, A. M. Oertel, C. -G. Skrotzki, W. TI Microstructural evolution of TiAl-based alloys deformed by high-pressure torsion SO ACTA MATERIALIA LA English DT Article DE Titanium aluminides; High-pressure torsion; Microstructure; Dislocations; Transmission electron microscopy (TEM) ID SEVERE PLASTIC-DEFORMATION; HIGH-STRAIN TORSION; TRANSMISSION ELECTRON-MICROSCOPY; PHASE-TRANSFORMATION; TITANIUM ALUMINIDES; NANOCRYSTALLINE STRUCTURE; LAMELLAR STRUCTURE; CREEP-BEHAVIOR; GAMMA; MECHANISMS AB A Ti-45AL-4(Cr, Nb, Tao B) alloy was deformed by torsion in a Paterson-type rock deformation machine at 900 and 1000 degrees C under 400 MPa hydrostatic pressure. The development of the microstructure during high-pressure torsion (HPT) was studied by transmission electron microscopy (TEM). TEM investigations indicated that alpha(2)-Ti(3)AL transformed to gamma-TiAl via intermediate Ti2Al or Ti1.4Al phases. The hexagonal Ti2Al coexists with alpha(2)-phase precipitates as platelets and globular morphology at domain boundaries and within the grain interior of the gamma phase preferentially on dislocations. TEM examination revealed that the Burgers vectors of dislocations in torsion-deformed specimens were 1/2<110] and 1/2<112]. The alpha -> gamma transformation induced by torsion is a diffusional process, and the gamma-phase growth occurs by a diffusion-controlled step mechanism. The grain size produced by HPT does not change significantly compared to the initial microstructure, which is at the micrometer-scale. During torsion a steady-state stage was achieved, and the power law stress exponents and activation energies were measured to be 1.77 and 1.42, and 3.45 and 3.37 eV for torsion deformed at 900 and 1000 degrees C, respectively. It is concluded that torsion deformation occurred by superplastic flow through grain-boundary sliding accommodated by dislocation motion. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Cao, G. H.] Shanghai Univ, Dept Mat Engn, Sch Mat Sci & Engn, Shanghai 200072, Peoples R China. [Cao, G. H.] Shanghai Univ, State Key Lab Adv Special Steels, Shanghai 200072, Peoples R China. [Russell, A. M.] US DOE, Div Mat Sci & Engn, Ames Lab, Ames, IA 50011 USA. [Russell, A. M.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Oertel, C. -G.; Skrotzki, W.] Tech Univ Dresden, Inst Strukturphys, D-01062 Dresden, Germany. RP Cao, GH (reprint author), Shanghai Univ, Dept Mat Engn, Sch Mat Sci & Engn, 149 Yanchang Rd, Shanghai 200072, Peoples R China. EM ghcao@shu.edu.cn OI Russell, Alan/0000-0001-5264-0104 FU National Natural Science Foundation of China (NSFC) [51271107]; Alexander-von-Humboldt Foundation FX This work was supported by the National Natural Science Foundation of China (NSFC) under Grant No. 51271107. G.H. Cao would like to thank Prof. Guangjun Shen of Southeast University, China for teaching him crystallography and transmission electron microscopy, encouraging and helping for many years, and the support of the Alexander-von-Humboldt Foundation. NR 50 TC 4 Z9 4 U1 14 U2 56 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD OCT 1 PY 2015 VL 98 BP 103 EP 112 DI 10.1016/j.actamat.2015.07.012 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CR1GX UT WOS:000361074000009 ER PT J AU Naglieri, V Gludovatz, B Tornsia, AP Ritchie, RO AF Naglieri, Valentina Gludovatz, Bernd Tornsia, Antoni P. Ritchie, Robert O. TI Developing strength and toughness in bio-inspired silicon carbide hybrid materials containing a compliant phase SO ACTA MATERIALIA LA English DT Article DE Bio-inspired composites; Silicon carbide; PMMA; Damage-tolerance; Freeze casting ID B-C ADDITIONS; ARTIFICIAL NACRE; COMPOSITES; DESIGN; CERAMICS; GRAPHENE; BEHAVIOR; FILMS AB Freeze casting has proven to be a versatile processing route to fabricate bio-inspired ("nacre-like") hybrid composites that exhibit unique combinations of strength and toughness (damage-tolerance). To date, however, the effects of small changes in the architecture of such composites on their mechanical properties have been poorly investigated. Here we examine the influence of microstructural features such as ceramic/polymer ratio, layer thickness, and presence of bridges between ceramic lamellae, on the mechanical performance of the resulting composites. To this end, we compare the flexural strength and resistance to failure of a suite of silicon carbide/polymethyl methacrylate (SiC/PMMA) layered composites made by polymer infiltration of freeze-cast SiC scaffolds with various architectures. Our composite structures all show an increasing fracture resistance with crack extension (rising R-curve behavior) due to extrinsic toughening mechanisms such as uncracked-ligament bridging, inelastic deformation of ductile layers, lamellae pull out and ceramic bridge fracture. We show that a fine tuning of the composite architecture can lead to SiC/PMMA samples with a dendritic morphology, which exhibit the best strength and toughness. Specifically, the presence of ceramic bridges connecting the lamellae is seen to provide a strengthening effect similar to the mineral bridges between aragonite platelets in nacre, where they prevent debonding and limit platelet sliding; additionally, the fracture of these bridges between lamellae during crack extension is a potent toughening mechanism, thereby conferring optimal damage tolerance to the material. (C) 2015 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Naglieri, Valentina; Gludovatz, Bernd; Tornsia, Antoni P.; Ritchie, Robert O.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Ritchie, RO (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM roritchie@lbl.gov RI Ritchie, Robert/A-8066-2008; OI Ritchie, Robert/0000-0002-0501-6998; Gludovatz, Bernd/0000-0002-2420-3879 FU Mechanical Behavior of Materials Program at Lawrence Berkeley National Laboratory, U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-05CH11231] FX This work was funded through the Mechanical Behavior of Materials Program at Lawrence Berkeley National Laboratory by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-05CH11231. The authors would like to thank Drs. Robert Kostecki and Jaroslaw Syzdek for allowing us access to their high-temperature furnace, and to Amy Wat for her assistance. NR 36 TC 10 Z9 10 U1 7 U2 52 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD OCT 1 PY 2015 VL 98 BP 141 EP 151 DI 10.1016/j.actamat.2015.07.022 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CR1GX UT WOS:000361074000014 ER PT J AU Shao, S Wang, J Beyerlein, IJ Misra, A AF Shao, Shuai Wang, Jian Beyerlein, Irene J. Misra, Amit TI Glide dislocation nucleation from dislocation nodes at semi-coherent {111} Cu-Ni interfaces SO ACTA MATERIALIA LA English DT Article DE Atomistic simulations; Dislocation; Interface; Nucleation ID IN-SITU TEM; NANOLAYERED COMPOSITES; PLASTIC-DEFORMATION; ATOMISTIC SIMULATIONS; METALLIC MULTILAYERS; MECHANICAL-BEHAVIOR; SCREW DISLOCATION; GRAIN-BOUNDARIES; TWIST BOUNDARIES; NANOTWINNED CU AB Using atomistic simulations and dislocation theory on a model system of semi-coherent (1 11} interfaces, it is shown that misfit dislocation nodes adopt multiple atomic arrangements corresponding to the creation and redistribution of excess volume at the nodes. Four distinctive node structures were identified: volume-smeared nodes with (i) spiral or (ii) straight dislocation patterns, and volume-condensed nodes with (iii) triangular or (iv) hexagonal dislocation patterns. Volume-smeared nodes contain interfacial dislocations lying in the Cu-Ni interface but volume-condensed nodes contain two sets of interfacial dislocations in the two adjacent interfaces and jogs across the atomic layer between the two adjacent interfaces. Under biaxial tension/compression applied parallel to the interface, it is shown that the nucleation of lattice dislocations is preferred at the nodes and is correlated with the reduction of excess volume at the nodes. Published by Elsevier Ltd. on behalf of Acta Materialia Inc. C1 [Shao, Shuai] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Wang, Jian] Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA. [Beyerlein, Irene J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Misra, Amit] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA. RP Wang, J (reprint author), Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA. EM jianwang@unl.edu RI Shao, Shuai/B-2037-2014; Wang, Jian/F-2669-2012 OI Shao, Shuai/0000-0002-4718-2783; Wang, Jian/0000-0001-5130-300X FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [2008LANL1026]; Los Alamos National Laboratory Directed Research and Development [LDRD-ER20140450] FX S.S., J.W., and A.M. acknowledge the support provided by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. S.S. and I.J.B. also thank the support provided by the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Grant No. 2008LANL1026. J.W. also acknowledges support provided by the Los Alamos National Laboratory Directed Research and Development (LDRD-ER20140450). J.W. also acknowledges the Start-up provided by the University of Nebraska-Lincoln. The valuable discussion with Prof. J.P. Hirth, Richard G. Hoagland, and Robert Pond is appreciated. NR 60 TC 10 Z9 10 U1 4 U2 33 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6454 EI 1873-2453 J9 ACTA MATER JI Acta Mater. PD OCT 1 PY 2015 VL 98 BP 206 EP 220 DI 10.1016/j.actamat.2015.07.044 PG 15 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CR1GX UT WOS:000361074000021 ER PT J AU Zhou, XV Clark, CD Nair, SS Hawkins, SA Lambert, DM AF Zhou, Xia Vivian Clark, Christopher D. Nair, Sujithkumar Surendran Hawkins, Shawn A. Lambert, Dayton M. TI Environmental and economic analysis of using SWAT to simulate the effects of switchgrass production on water quality in an impaired watershed SO AGRICULTURAL WATER MANAGEMENT LA English DT Article DE Soil and water assessment tool (SWAT); Conversion; Sediment and nutrient loads; Bioenergy; Economic feasibility; Cost-effectiveness ratios ID NONPOINT-SOURCE POLLUTION; RIVER-BASIN; MANAGEMENT-PRACTICES; BIOENERGY FEEDSTOCK; RACCOON RIVER; MODEL; PHOSPHORUS; SEDIMENT; SOIL; IMPACTS AB Future bioenergy demand will likely result in the conversion of significant amounts of crop and pasture/hay lands in the mid-south of US. The objective of this research is to analyze the effects of the large-scale land use conversion to switchgrass as a bioenergy feedstock on water quality and economic feasibility in Oostanaula Creek watershed in East Tennessee. The soil and water assessment tool (SWAT) model was first used to simulate nutrient loadings of current land use in the watershed. Statistical criteria such as Nash-Suttcliffe efficiency (E) and R-2 were calculated for model calibration and validation. The calibrated SWAT model was then used to simulate the effect of the land use conversion from the entire current crop and pasture/hay lands to switchgrass production. Results show that the conversion reduces average annual watershed loadings of sediment, nitrate (NO3), total nitrogen (TN), and total phosphorous (TP) by an estimated 77%, 62%, 34%, and 46%, respectively. Analysis of net present values of ten years of farm profits and cost-effectiveness ratios for abatement of nutrient loadings indicates that the land use conversion is economically feasible. (C) 2015 Elsevier B.V. All rights reserved. C1 [Zhou, Xia Vivian; Clark, Christopher D.; Lambert, Dayton M.] Univ Tennessee, Dept Agr & Resource Econ, Knoxville, TN 37996 USA. [Nair, Sujithkumar Surendran] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. [Hawkins, Shawn A.] Univ Tennessee, Dept Biosyst Engn & Soil Sci, Knoxville, TN 37996 USA. RP Zhou, XV (reprint author), Univ Tennessee, Dept Agr & Resource Econ, 307-A Morgan Hall, Knoxville, TN 37996 USA. EM xzhou11@utk.edu; cdclark@utk.edu; surendrannas@ornl.gov; shawkins@utk.edu; dmlambert@tennessee.edu FU United States Environmental Protection Agency [EM-83298901] FX This research was funded in part by a grant from the United States Environmental Protection Agency (Grant No. EM-83298901). Although the research described in this paper has been funded by the United States Environmental Protection Agency, it has not been subjected to the Agency's peer and policy review and therefore does not necessarily reflect the views of the Agency and no official endorsement should be inferred. NR 61 TC 4 Z9 5 U1 4 U2 26 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-3774 EI 1873-2283 J9 AGR WATER MANAGE JI Agric. Water Manage. PD OCT PY 2015 VL 160 BP 1 EP 13 DI 10.1016/j.agwat.2015.06.018 PG 13 WC Agronomy; Water Resources SC Agriculture; Water Resources GA CQ8NL UT WOS:000360864900001 ER PT J AU Ally, MR Munk, JD Baxter, VD Gehl, AC AF Ally, Moonis R. Munk, Jeffrey D. Baxter, Van D. Gehl, Anthony C. TI Exergy analysis of a two-stage ground source heat pump with a vertical bore for residential space conditioning under simulated occupancy SO APPLIED ENERGY LA English DT Article DE Sustainability; Exergy; Availability; Geothermal; Heat pump ID ENERGY ANALYSIS; SYSTEM; PERFORMANCE AB This twelve-month field study analyzes the performance of a 7.56W (2.16-ton) water-to-air-ground source heat pump (WA-GSHP) to satisfy domestic space conditioning loads in a 253 m(2) house in a mixed-humid climate in the United States. The practical feasibility of using the ground as a source of renewable energy is clearly demonstrated. Better than 75% of the energy needed for space heating was extracted from the ground. The average monthly electricity consumption for space conditioning was only 40 kWh at summer and winter thermostat set points of 24.4 degrees C and 21.7 degrees C, respectively. The WA-GSHP shared the same 94.5 m vertical bore ground loop with a separate water-to-water ground-source heat pump (WW-GSHP) for meeting domestic hot water needs in the same house. Sources of systemic irreversibility, the main cause of lost work, are identified using Exergy and energy analysis. Quantifying the sources of Exergy and energy losses is essential for further systemic improvements. The research findings suggest that the WA-GSHPs are a practical and viable technology to reduce primary energy consumption and greenhouse gas emissions under the IECC 2012 Standard, as well as the European Union (EU) 2020 targets of using renewable energy resources. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Ally, Moonis R.; Munk, Jeffrey D.; Baxter, Van D.; Gehl, Anthony C.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Ally, MR (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM allmr@ornl.gov OI Gehl, Anthony/0000-0002-4841-403X FU U.S Department of Energy, Buildings Technology Office under a Cooperative Research and Development Agreement (CRADA); Climate Master, Inc. FX The authors are grateful to the U.S Department of Energy, Buildings Technology Office program manager, Mr. Antonio Bouza, for supporting this work under a Cooperative Research and Development Agreement (CRADA) with Climate Master, Inc. Gratitude is expressed to Dr. Brian Fricke and to Mr. Vishal Sharma, Oak Ridge National Laboratory for thoroughly reviewing this paper. NR 27 TC 5 Z9 5 U1 2 U2 16 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD OCT 1 PY 2015 VL 155 BP 502 EP 514 DI 10.1016/j.apenergy.2015.06.004 PG 13 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA CQ9QV UT WOS:000360950900043 ER PT J AU Kara, EC Macdonald, JS Black, D Berges, M Hug, G Kiliccote, S AF Kara, Emre C. Macdonald, Jason S. Black, Douglas Berges, Mario Hug, Gabriela Kiliccote, Sila TI Estimating the benefits of electric vehicle smart charging at non-residential locations: A data-driven approach SO APPLIED ENERGY LA English DT Article DE Electric vehicles; Demand response; Non-residential loads; Data analysis ID UNITED-STATES; DEMAND; COORDINATION; EMISSIONS; ENERGY; GRIDS AB In this paper, we use data collected from over 2000 non-residential electric vehicle supply equipments (EVSEs) located in Northern California for the year of 2013 to estimate the potential benefits of smart electric vehicle (EV) charging. We develop a smart charging framework to identify the benefits of non-residential EV charging to the load aggregators and the distribution grid. Using this extensive dataset, we aim to improve upon past studies focusing on the benefits of smart EV charging by relaxing the assumptions made in these studies regarding: (i) driving patterns, driver behavior and driver types; (ii) the scalability of a limited number of simulated vehicles to represent different load aggregation points in the power system with different customer characteristics; and (iii) the charging profile of EVs. First, we study the benefits of EV aggregations behind-the-meter, where a time-of-use pricing schema is used to understand the benefits to the owner when EV aggregations shift load from high cost periods to lower cost periods. For the year of 2013, we show a reduction of up to 24.8% in the monthly bill is possible. Then, following a similar aggregation strategy, we show that EV aggregations decrease their contribution to the system peak load by approximately 37% (median) when charging is controlled within arrival and departure times. Our results also show that it could be expected to shift approximately 0.25 kW h (-2.8%) of energy per non-residential EV charging session from peak periods (12 PM-6 PM) to off-peak periods (after 6 PM) in Northern California for the year of 2013. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Kara, Emre C.; Macdonald, Jason S.; Black, Douglas; Kiliccote, Sila] Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA USA. [Kara, Emre C.; Berges, Mario] Carnegie Mellon Univ, Civil & Environm Engn, Pittsburgh, PA 15213 USA. [Hug, Gabriela] Carnegie Mellon Univ, Elect & Comp Engn, Pittsburgh, PA 15213 USA. RP Kara, EC (reprint author), 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM eckara@lbl.gov FU Pennsylvania Infrastructure Technology Alliance FX We would like to thank Pacific Gas and Electric Company and ChargePoint LLP for providing the data used in this study. We would also like to thank Salman Masyakeh for helpful discussions. This research was supported in part by the Pennsylvania Infrastructure Technology Alliance. NR 30 TC 10 Z9 10 U1 1 U2 9 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD OCT 1 PY 2015 VL 155 BP 515 EP 525 DI 10.1016/j.apenergy.2015.05.072 PG 11 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA CQ9QV UT WOS:000360950900044 ER PT J AU Chassin, DP Stoustrup, J Agathoklis, P Djilali, N AF Chassin, David P. Stoustrup, Jakob Agathoklis, Panajotis Djilali, Nedjib TI A new thermostat for real-time price demand response: Cost, comfort and energy impacts of discrete-time control without deadband SO APPLIED ENERGY LA English DT Article DE Retail electricity market; Renewable integration; Real-time pricing; Demand response; Transactive control ID POWER AB Thermostatically controlled electrical loads can provide valuable energy storage and are prime candidates for fast acting demand response (DR) that can be used to mitigate highly variable renewable power generation and limited availability of ramping resources. When conventional thermostats are retrofitted for real-time price DR control, significant control errors can arise, particularly in the form of dispatch control drift. This paper identifies the underlying causes and presents a new residential thermostat design that enables accurate aggregate load control. The new design gives rise to linear time-invariant models of aggregate load control and demand response, which facilitate the design of highly accurate load-based regulation services for electricity interconnections. Detailed simulation and performance studies coupling a residential house and feeder models are presented to show how consumer comfort and cost savings are achieved and how energy use is impacted for cities in three different climatic zones. During peak times, the new thermostat imparts the entire residential load an energy demand elasticity of about 10-25%. Larger demand elasticities could be achieved by extending the control strategy to other residential thermostatic loads. The proposed thermostat design can operate in the real-time distribution capacity auction system and can provide all the benefits associated with transactive systems, and in particular facilitate increased integration of renewable resources. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Chassin, David P.; Agathoklis, Panajotis; Djilali, Nedjib] Univ Victoria, Victoria, BC, Canada. [Chassin, David P.; Stoustrup, Jakob] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Chassin, DP (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM david.chassin@pnnl.gov; jakob.stoustrup@pnnl.gov; panagath@uvic.ca; ndjilali@uvic.ca RI Djilali, Ned/B-1232-2010; OI Djilali, Ned/0000-0002-9047-0289; Stoustrup, Jakob/0000-0001-9202-3135 FU US Department of Energy's Pacific Northwest National Laboratory in Richland, Washington (USA); US Department of Energy [DE-AC05-76RL01830] FX This work was funded by the US Department of Energy's Pacific Northwest National Laboratory, located in Richland, Washington (USA). Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the US Department of Energy under Contract DE-AC05-76RL01830. NR 32 TC 10 Z9 10 U1 3 U2 16 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0306-2619 EI 1872-9118 J9 APPL ENERG JI Appl. Energy PD OCT 1 PY 2015 VL 155 BP 816 EP 825 DI 10.1016/j.apenergy.2015.06.048 PG 10 WC Energy & Fuels; Engineering, Chemical SC Energy & Fuels; Engineering GA CQ9QV UT WOS:000360950900066 ER PT J AU Dantas, JM Kokhan, O Pokkuluri, PR Salgueiro, CA AF Dantas, Joana M. Kokhan, Oleksandr Pokkuluri, P. Raj Salgueiro, Carlos A. TI Molecular interaction studies revealed the bifunctional behavior of triheme cytochrome PpcA from Geobacter sulfurreducens toward the redox active analog of humic substances SO BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS LA English DT Article DE Geobacter; Humics; Multiheme cytochromes; NMR; Electron transfer ID METAL REDUCTION; COMPLEXES; FAMILY; RESPIRATION; PROTEINS; C(7); NMR; ENVIRONMENTS; DIVERSITY; SYSTEM AB Humic substances (HS) constitute a significant fraction of natural organic matter in terrestrial and aquatic environments and can act as terminal electron acceptors in anaerobic microbial respiration. Geobacter sulfurreducens has a remarkable respiratory versatility and can utilize the HS analog anthraquinone-2,6-disulfonate (AQDS) as a terminal electron acceptor or its reduced form (AH(2)QDS) as an electron donor. Previous studies set the triheme cytochrome PpcA as a key component for HS respiration in G. sulfurreducens, but the process is far from fully understood. In this work, NMR chemical shift perturbation measurements were used to map the interaction region between PpcA and AH(2)QDS, and to measure their binding affinity. The results showed that the AH2QDS binds reversibly to the more solvent exposed edge of PpcA heme IV. The NMR and visible spectroscopies coupled to redox measurements were used to determine the thermodynamic parameters of the PpcA:quinol complex. The higher reduction potential of heme IV (-127 mV) compared to that of AH2QDS (-184 mV) explains why the electron transfer is more favorable in the case of reduction of the cytochrome by the quinol. The clear evidence obtained for the formation of an electron transfer complex between AH2QDS and PpcA, combined with the fact that the protein also formed a redox complex with AQDS, revealed for the first time the bifunctional behavior of PpcA toward an analog of the HS. Such behavior might confer selective advantage to G. sulfurreducens, which can utilize the HS in any redox state available in the environment for its metabolic needs. (C) 2015 Elsevier B.V. All rights reserved. C1 [Dantas, Joana M.; Salgueiro, Carlos A.] Univ Nova Lisboa, UCIBIO Requimte, Dept Quim, Fac Ciencias & Tecnol, P-2829516 Caparica, Portugal. [Kokhan, Oleksandr] James Madison Univ, Dept Chem & Biochem, Harrisonburg, VA 22807 USA. [Pokkuluri, P. Raj] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA. RP Salgueiro, CA (reprint author), Univ Nova Lisboa, UCIBIO Requimte, Dept Quim, Fac Ciencias & Tecnol, Campus Caparica, P-2829516 Caparica, Portugal. EM csalgueiro@fct.unl.pt RI Salgueiro, Carlos/A-4522-2013; Dantas, Joana/B-8275-2017; OI Salgueiro, Carlos/0000-0003-1136-809X; Dantas, Joana/0000-0002-4852-7608; Kokhan, Oleksandr/0000-0001-9867-8044 FU Fundacao para a Ciencia e a Tecnologia (FCT), Portugal [PTDC/BBB-BEP/0753/2012, UID/Multi/04378/2013, REEQ/336/BIO/2005]; FCT [SFRH/BD/89701/2012]; division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy program [DE-AC02-06CH11357] FX This work was supported by grant project grant PTDC/BBB-BEP/0753/2012 (to CAS), UID/Multi/04378/2013 and the re-equipment grant REEQ/336/BIO/2005 from Fundacao para a Ciencia e a Tecnologia (FCT), Portugal. JMD is the recipient of grant SFRH/BD/89701/2012 from FCT. PRP is partially supported by the division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy program under contract no. DE-AC02-06CH11357. We gratefully acknowledge the computing resources provided on Blues, a high-performance computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. NR 40 TC 3 Z9 3 U1 3 U2 15 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0005-2728 EI 0006-3002 J9 BBA-BIOENERGETICS JI Biochim. Biophys. Acta-Bioenerg. PD OCT PY 2015 VL 1847 IS 10 BP 1129 EP 1138 DI 10.1016/j.bbabio.2015.06.004 PG 10 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA CQ8PY UT WOS:000360872100012 PM 26071085 ER PT J AU Fornalski, KW Adams, R Allison, W Corrice, LE Cuttler, JM Davey, C Dobrzynski, L Esposito, VJ Feinendegen, LE Gomez, LS Lewis, P Mahn, J Miller, ML Pennington, CW Sacks, B Sutou, S Welsh, JS AF Fornalski, Krzysztof W. Adams, Rod Allison, Wade Corrice, Leslie E. Cuttler, Jerry M. Davey, Chris Dobrzynski, Ludwik Esposito, Vincent J. Feinendegen, Ludwig E. Gomez, Leo S. Lewis, Patricia Mahn, Jeffrey Miller, Mark L. Pennington, Charles W. Sacks, Bill Sutou, Shizuyo Welsh, James S. TI The assumption of radon-induced cancer risk SO CANCER CAUSES & CONTROL LA English DT Letter ID LUNG-CANCER; CARCINOGENESIS C1 [Fornalski, Krzysztof W.] PGE EJ 1 Sp Zoo, PL-00542 Warsaw, Poland. [Fornalski, Krzysztof W.] Polish Nucl Soc PTN, Warsaw, Poland. [Adams, Rod] Atom Insights LLC, New York, NY USA. [Allison, Wade] Univ Oxford, Oxford, England. [Cuttler, Jerry M.] Cuttler & Associates, Vaughan, ON, Canada. [Davey, Chris] King Abdullah Univ Sci & Technol, Thuwal, Saudi Arabia. [Dobrzynski, Ludwik] Natl Ctr Nucl Res NCBJ, Otwock, Poland. [Esposito, Vincent J.] Univ Pittsburgh, Pittsburgh, PA USA. [Feinendegen, Ludwig E.] Univ Dusseldorf, Dusseldorf, Germany. [Gomez, Leo S.] Leo S Gomez Consulting, Albuquerque, NM USA. [Lewis, Patricia] Free Enterprise Radon Hlth Mine, Boulder, MT USA. [Mahn, Jeffrey; Miller, Mark L.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Pennington, Charles W.] Execut Nucl Energy Consultant, Alpharetta, GA USA. [Sutou, Shizuyo] Shujitsu Univ, Okayama, Japan. [Welsh, James S.] Loyola Univ Chicago, Stritch Sch Med, Maywood, IL USA. RP Fornalski, KW (reprint author), PGE EJ 1 Sp Zoo, Ul Mokotowska 49, PL-00542 Warsaw, Poland. EM krzysztof.fornalski@gmail.com NR 11 TC 2 Z9 2 U1 0 U2 7 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0957-5243 EI 1573-7225 J9 CANCER CAUSE CONTROL JI Cancer Causes Control PD OCT PY 2015 VL 26 IS 10 BP 1517 EP 1518 DI 10.1007/s10552-015-0638-9 PG 2 WC Oncology; Public, Environmental & Occupational Health SC Oncology; Public, Environmental & Occupational Health GA CR1FD UT WOS:000361068800016 PM 26223888 ER PT J AU Dayal, V Kumar, VP Hadimani, RL Jiles, DC AF Dayal, Vijaylakshmi Kumar, V. Punith Hadimani, R. L. Jiles, D. C. TI Critical behavior studies in Ti-substituted lanthanum bismuth perovskite manganites SO CURRENT APPLIED PHYSICS LA English DT Article DE Magnetic properties; Magnetic materials; Critical phenomena; Phase transitions ID MAGNETIC-PROPERTIES; DOPED MANGANITES; GRIFFITHS PHASE; TEMPERATURE; SUSCEPTIBILITY; FERROMAGNET; TRANSPORT; NICKEL; POINT AB Perovskite manganite La0.4Bi0.6Mn1-xTixO3 (x = 0.05 and 0.1) synthesized using conventional solid state route method give rise to critical phenomenon in their magnetic interactions due to the substitution of non magnetic Ti ions. The critical behavior is observed near paramagnetic-ferromagnetic transition and is studied by magnetization measurements. Various techniques like Modified Arrott plot, Kouvel-Fisher method, scaling equation of state analysis and the critical magnetization isotherm were used to analyze the magnetization data on magnetic phase transition. The values of critical exponents beta and gamma obtained using different techniques are in good agreement. The obtained critical exponents are found to follow scaling equation with the magnetization data scaled into two different curves below and above the transition temperature, T-C. This confirms that the critical exponents and T-C are reasonably accurate. The obtained critical exponents for both the samples deviates from mean-field model and do not completely follow the static long range ferromagnetic ordering. This behavior is consistent with non magnetic nature of Ti substituted at Mn site and can be associated with Griffiths phase like phenomenon. (C) 2015 Elsevier B.V. All rights reserved. C1 [Dayal, Vijaylakshmi; Kumar, V. Punith] Maharaja Inst Technol Mysore, Dept Phys, Mysore 571438, Karnataka, India. [Dayal, Vijaylakshmi; Kumar, V. Punith] Visvesvaraya Technol Univ, Recognised Res Ctr, Belgaum 590014, Karnataka, India. [Hadimani, R. L.; Jiles, D. C.] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA. [Hadimani, R. L.; Jiles, D. C.] US DOE, Ames Lab, Ames, IA 50011 USA. RP Dayal, V (reprint author), Maharaja Inst Technol Mysore, Dept Phys, Mysore 571438, Karnataka, India. EM drvldayal@gmail.com OI V., PUNITH KUMAR/0000-0002-4760-4835; Dayal, Vijaylakshmi/0000-0002-1330-0729 FU Department of Atomic Energy-Board of Research in Nuclear Sciences (DAE-BRNS), Govt. of India under DAE-Young Scientist research Award [2011/20/37P/01/BRNS]; DAE-BRNS FX This work is supported by Department of Atomic Energy-Board of Research in Nuclear Sciences (DAE-BRNS), Govt. of India under DAE-Young Scientist research Award to Vijaylakshmi Dayal (via project sanction No: 2011/20/37P/01/BRNS). Punith Kumar V. is indebted to DAE-BRNS for SRF fellowship. Ravi Hadimani, David Jiles and authors acknowledges Barbara and James Palmer Endowment at the Department of Electrical and Computer Engineering, Iowa State University, USA for magnetization measurements. NR 33 TC 1 Z9 1 U1 1 U2 12 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1567-1739 EI 1878-1675 J9 CURR APPL PHYS JI Curr. Appl. Phys. PD OCT PY 2015 VL 15 IS 10 BP 1245 EP 1250 DI 10.1016/j.cap.2015.07.014 PG 6 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA CQ9EQ UT WOS:000360915500023 ER PT J AU Chen, SQ Yang, WW Yoshino, H Levine, MD Newhouse, K Hinge, A AF Chen, Shuqin Yang, Weiwei Yoshino, Hiroshi Levine, Mark D. Newhouse, Katy Hinge, Adam TI Definition of occupant behavior in residential buildings and its application to behavior analysis in case studies SO ENERGY AND BUILDINGS LA English DT Article DE Definition of occupant behavior; Residential buildings; Characteristics of occupant behavior; Case studies ID ENERGY-CONSUMPTION; NORTH CHINA; SIMULATION AB One significant obstacle improving the energy efficiency of buildings is a lack of understanding the occupant behavior in buildings. There is a need for systematic definitions to describe occupant behavior for different research purposes. To achieve this, three-levels of definitions for behavioral parameters for residential buildings were developed. The three levels - simple, intermediate and complex - serve three research purposes-statistical analysis, case studies and detailed diagnostics/simulation, respectively. For statistical analysis, a few parameters related to the schedule of occupancy and appliances are defined. More parameters are defined at the intermediate level, where definitions for the operation schedule and the set point of appliances for case studies are provided. For the complex level, subschemas are defined to describe the schedule, set points and control rules of three kinds of occupant behavior, namely occupancy, appliance operation, and window/shading operation. A statistical survey of occupant behavior in residential buildings in a city and a one-year monitoring of occupant behavior in a family were conducted to verify the simple-level definitions and the complex-level definitions. The result indicates the different levels of definitions can apply to different research purposes and reveals the main features and energy saving potential related to occupant behavior. (C) 2015 Elsevier B.V. All rights reserved. C1 [Chen, Shuqin] Zhejiang Univ, Coll Civil Engn & Architecture, Hangzhou 300058, Zhejiang, Peoples R China. [Yang, Weiwei] Tongji Univ, Coll Civil Engn, Shanghai 200092, Peoples R China. [Yoshino, Hiroshi] Tohoku Univ, Dept Architecture & Bldg Sci, Sendai, Miyagi 9808579, Japan. [Levine, Mark D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Newhouse, Katy] Univ Michigan, Sch Nat Resources & Environm, Ann Arbor, MI 48104 USA. [Newhouse, Katy] Univ Michigan, Ross Sch Business, Ann Arbor, MI 48104 USA. [Hinge, Adam] Sustainable Energy Partnerships, Tarrytown, NY 10591 USA. RP Chen, SQ (reprint author), Zhejiang Univ, Yueya Bldg,Rm408,Zijingang Campus, Hangzhou 310058, Zhejiang, Peoples R China. EM hn_csq@126.com FU Scientific Research Foundation for the Returned Overseas Chinese Scholars of State Education Ministry; Zhejiang Provincial Natural Science Foundation of China [LQ15E080001] FX This research is supported by the Scientific Research Foundation for the Returned Overseas Chinese Scholars of State Education Ministry (agent-based modeling of stochastic occupant behavior of energy use in residential buildings), and Zhejiang Provincial Natural Science Foundation of China under Grant No. LQ15E080001 (research on characteristics of stochastic use behavior of air conditioners in residential communities and its simulation methodology). NR 24 TC 3 Z9 3 U1 2 U2 19 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7788 EI 1872-6178 J9 ENERG BUILDINGS JI Energy Build. PD OCT 1 PY 2015 VL 104 BP 1 EP 13 DI 10.1016/j.enbuild.2015.06.075 PG 13 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA CR2KY UT WOS:000361159700001 ER PT J AU Seco, R Karl, T Guenther, A Hosman, KP Pallardy, SG Gu, LH Geron, C Harley, P Kim, S AF Seco, Roger Karl, Thomas Guenther, Alex Hosman, Kevin P. Pallardy, Stephen G. Gu, Lianhong Geron, Chris Harley, Peter Kim, Saewung TI Ecosystem-scale volatile organic compound fluxes during an extreme drought in a broadleaf temperate forest of the Missouri Ozarks (central USA) SO GLOBAL CHANGE BIOLOGY LA English DT Article DE biogenic emissions; drought; isoprene; isoprene volcano; megan; methanol; monoterpenes; VOC ID REACTION MASS-SPECTROMETRY; WESTERN MEDITERRANEAN BASIN; EDDY COVARIANCE MEASUREMENT; EMISSION RATE VARIABILITY; OXYGENATED VOC EMISSIONS; ISOPRENE EMISSION; QUERCUS-ILEX; MONOTERPENE EMISSIONS; HOLM OAK; ENVIRONMENTAL-FACTORS AB Considerable amounts and varieties of biogenic volatile organic compounds (BVOCs) are exchanged between vegetation and the surrounding air. These BVOCs play key ecological and atmospheric roles that must be adequately represented for accurately modeling the coupled biosphere-atmosphere-climate earth system. One key uncertainty in existing models is the response of BVOC fluxes to an important global change process: drought. We describe the diurnal and seasonal variation in isoprene, monoterpene, and methanol fluxes from a temperate forest ecosystem before, during, and after an extreme 2012 drought event in the Ozark region of the central USA. BVOC fluxes were dominated by isoprene, which attained high emission rates of up to 35.4mgm(-2)h(-1) at midday. Methanol fluxes were characterized by net deposition in the morning, changing to a net emission flux through the rest of the daylight hours. Net flux of CO2 reached its seasonal maximum approximately a month earlier than isoprenoid fluxes, which highlights the differential response of photosynthesis and isoprenoid emissions to progressing drought conditions. Nevertheless, both processes were strongly suppressed under extreme drought, although isoprene fluxes remained relatively high compared to reported fluxes from other ecosystems. Methanol exchange was less affected by drought throughout the season, confirming the complex processes driving biogenic methanol fluxes. The fraction of daytime (7-17h) assimilated carbon released back to the atmosphere combining the three BVOCs measured was 2% of gross primary productivity (GPP) and 4.9% of net ecosystem exchange (NEE) on average for our whole measurement campaign, while exceeding 5% of GPP and 10% of NEE just before the strongest drought phase. The meganv2.1 model correctly predicted diurnal variations in fluxes driven mainly by light and temperature, although further research is needed to address model BVOC fluxes during drought events. C1 [Seco, Roger; Kim, Saewung] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA. [Karl, Thomas] Univ Innsbruck, Inst Meteorol & Geophys, A-6020 Innsbruck, Austria. [Guenther, Alex] Pacific NW Natl Lab, Richland, WA 99352 USA. [Guenther, Alex] Washington State Univ, Dept Civil & Environm Engn, Pullman, WA 99164 USA. [Hosman, Kevin P.; Pallardy, Stephen G.] Univ Missouri, Dept Forestry, Columbia, MO 65211 USA. [Gu, Lianhong] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Geron, Chris] US EPA, Natl Risk Management Res Lab, Res Triangle Pk, NC 27711 USA. [Harley, Peter] Natl Ctr Atmospher Res, Div Atmospher Chem, Boulder, CO 80301 USA. RP Seco, R (reprint author), Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA. EM email@rogerseco.cat RI Seco, Roger/F-7124-2011; Kim, Saewung/E-4089-2012; Karl, Thomas/D-1891-2009; Gu, Lianhong/H-8241-2014 OI Seco, Roger/0000-0002-2078-9956; Karl, Thomas/0000-0003-2869-9426; Gu, Lianhong/0000-0001-5756-8738 FU Fundacion Ramon Areces; EC Seventh Framework Program (Marie Curie Reintegration Program, 'ALP-AIR') [334084]; Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research Program, Climate and Environmental Sciences Division; U.S. Department of Energy [DE-AC05-00OR22725, DE-FG02-03ER63683]; National Science Foundation FX RS was partly supported by a postdoctoral fellowship awarded by Fundacion Ramon Areces. TK was supported by the EC Seventh Framework Program (Marie Curie Reintegration Program, 'ALP-AIR', grant no. 334084). AG was supported by the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory. Help by Dr. Pawel Misztal with computer programming and fruitful discussions with Dr. Mark Potosnak were greatly appreciated. This study was partly supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research Program, Climate and Environmental Sciences Division. ORNL is managed by UT-Battelle, LLC, for the U.S. Department of Energy under contract DE-AC05-00OR22725. U.S. Department of Energy support for the University of Missouri (Grant DE-FG02-03ER63683) is gratefully acknowledged. 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. It has been subjected to Agency's administrative review and approved for publication. The National Center for Atmospheric Research is sponsored by the National Science Foundation. NR 136 TC 13 Z9 13 U1 12 U2 70 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1354-1013 EI 1365-2486 J9 GLOBAL CHANGE BIOL JI Glob. Change Biol. PD OCT PY 2015 VL 21 IS 10 BP 3657 EP 3674 DI 10.1111/gcb.12980 PG 18 WC Biodiversity Conservation; Ecology; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA CR0FS UT WOS:000360994500009 PM 25980459 ER PT J AU Smith, FA Lyons, SK Wagner, PJ Elliott, SM AF Smith, Felisa A. Lyons, S. Kathleen Wagner, Peter J. Elliott, Scott M. TI The importance of considering animal body mass in IPCC greenhouse inventories and the underappreciated role of wild herbivores SO GLOBAL CHANGE BIOLOGY LA English DT Article DE allometry; enteric emissions; IPCC Tier 1; IPCC Tier 2; megaherbivores; methane; wild mammals ID METHANE PRODUCTION; EMISSIONS; MITIGATION AB Methane is an important greenhouse gas, but characterizing production by source sector has proven difficult. Current estimates suggest herbivores produce similar to 20% (similar to 76-189Tgyr(-1)) of methane globally, with wildlife contributions uncertain. We develop a simple and accurate method to estimate methane emissions and reevaluate production by wildlife. We find a strikingly robust relationship between body mass and methane output exceeding the scaling expected by differences in metabolic rate. Our allometric model gives a significantly better fit to empirical data than IPCC Tier 1 and 2 calculations. Our analysis suggests that (i) the allometric model provides an easier and more robust estimate of methane production than IPCC models currently in use; (ii) output from wildlife is much higher than previously considered; and (iii) because of the allometric scaling of methane output with body mass, national emissions could be reduced if countries favored more, smaller livestock, over fewer, larger ones. C1 [Smith, Felisa A.] Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA. [Lyons, S. Kathleen; Wagner, Peter J.] Smithsonian Inst, Natl Museum Nat Hist, Dept Paleobiol, Washington, DC 20013 USA. [Elliott, Scott M.] Los Alamos Natl Lab, Sea Ice Modeling COSIM, Ocean, Climate, Los Alamos, NM 87545 USA. RP Smith, FA (reprint author), Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA. EM fasmith@unm.edu FU National Science Foundation [BIO-0541625] FX We thank members of the Smith/Brown laboratory group for comments; and the National Science Foundation (BIO-0541625) for financial support. NR 27 TC 4 Z9 4 U1 2 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1354-1013 EI 1365-2486 J9 GLOBAL CHANGE BIOL JI Glob. Change Biol. PD OCT PY 2015 VL 21 IS 10 BP 3880 EP 3888 DI 10.1111/gcb.12973 PG 9 WC Biodiversity Conservation; Ecology; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA CR0FS UT WOS:000360994500027 PM 25970851 ER PT J AU Schwahn, SO AF Schwahn, Scott O. TI Absorbed Dose Rates in Tissue from Prompt Gamma Emissions from Near-thermal Neutron Absorption SO HEALTH PHYSICS LA English DT Article AB Prompt gamma emission data from the International Atomic Energy Agency's Prompt Gamma-ray Neutron Activation Analysis database are analyzed to determine the absorbed dose rates in tissue to be expected when natural elements are exposed in a near-thermal neutron environment. C1 Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Schwahn, SO (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM schwahnso@ornl.gov RI Schwahn, Scott/C-2530-2016 OI Schwahn, Scott/0000-0001-7105-3095 NR 4 TC 0 Z9 0 U1 0 U2 0 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0017-9078 EI 1538-5159 J9 HEALTH PHYS JI Health Phys. PD OCT PY 2015 VL 109 IS 4 BP 319 EP 322 DI 10.1097/HP.0000000000000288 PG 4 WC Environmental Sciences; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA CQ8DT UT WOS:000360837200007 PM 26313590 ER PT J AU McManus, MC Taylor, CM Mohr, A Whittaker, C Scown, CD Borrion, AL Glithero, NJ Yin, Y AF McManus, Marcelle C. Taylor, Caroline M. Mohr, Alison Whittaker, Carly Scown, Corinne D. Borrion, Aiduan Li Glithero, Neryssa J. Yin, Yao TI Challenge clusters facing LCA in environmental decision-making-what we can learn from biofuels SO INTERNATIONAL JOURNAL OF LIFE CYCLE ASSESSMENT LA English DT Article DE Biofuels; Bioenergy; LCA; Policy; Sustainability; Uncertainty ID LIFE-CYCLE ASSESSMENT; GREENHOUSE-GAS EMISSIONS; 1ST GENERATION BIOFUELS; LAND-USE CHANGES; UNITED-KINGDOM; 2ND-GENERATION BIOFUELS; ECOSYSTEM SERVICES; PUBLIC ENGAGEMENT; CONSEQUENTIAL LCA; IMPACT ASSESSMENT AB Bioenergy is increasingly used to help meet greenhouse gas (GHG) and renewable energy targets. However, bioenergy's sustainability has been questioned, resulting in increasing use of life cycle assessment (LCA). Bioenergy systems are global and complex, and market forces can result in significant changes, relevant to LCA and policy. The goal of this paper is to illustrate the complexities associated with LCA, with particular focus on bioenergy and associated policy development, so that its use can more effectively inform policymakers. The review is based on the results from a series of workshops focused on bioenergy life cycle assessment. Expert submissions were compiled and categorized within the first two workshops. Over 100 issues emerged. Accounting for redundancies and close similarities in the list, this reduced to around 60 challenges, many of which are deeply interrelated. Some of these issues were then explored further at a policy-facing workshop in London, UK. The authors applied a rigorous approach to categorize the challenges identified to be at the intersection of biofuels/bioenergy LCA and policy. The credibility of LCA is core to its use in policy. Even LCAs that comply with ISO standards and policy and regulatory instruments leave a great deal of scope for interpretation and flexibility. Within the bioenergy sector, this has led to frustration and at times a lack of obvious direction. This paper identifies the main challenge clusters: overarching issues, application and practice and value and ethical judgments. Many of these are reflective of the transition from application of LCA to assess individual products or systems to the wider approach that is becoming more common. Uncertainty in impact assessment strongly influences planning and compliance due to challenges in assigning accountability, and communicating the inherent complexity and uncertainty within bioenergy is becoming of greater importance. The emergence of LCA in bioenergy governance is particularly significant because other sectors are likely to transition to similar governance models. LCA is being stretched to accommodate complex and broad policy-relevant questions, seeking to incorporate externalities that have major implications for long-term sustainability. As policy increasingly relies on LCA, the strains placed on the methodology are becoming both clearer and impedimentary. The implications for energy policy, and in particular bioenergy, are large. C1 [McManus, Marcelle C.; Whittaker, Carly; Borrion, Aiduan Li] Univ Bath, Dept Mech Engn, Bath BA2 7AY, Avon, England. [Taylor, Caroline M.] Univ Calif Berkeley, Energy Biosci Inst, Berkeley, CA 94704 USA. [Mohr, Alison] Univ Nottingham, Inst Sci & Soc, Sch Sociol & Social Policy, Nottingham NG7 2RD, England. [Scown, Corinne D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Glithero, Neryssa J.] Univ Nottingham, Sch Biosci, Nottingham LE12 5RD, England. [Yin, Yao] EBI, Berkeley, CA USA. RP McManus, MC (reprint author), Univ Bath, Dept Mech Engn, Bath BA2 7AY, Avon, England. EM M.McManus@bath.ac.uk RI Scown, Corinne/D-1253-2013; OI Mohr, Alison/0000-0002-9297-6021 FU BBSRC UK/US [BB/J020184/1]; University of Bath; Energy Biosciences Institute (EBI) University California, Berkeley; UK/US partnership grant; BBSRC Bioenergy Champion fund; University of Nottingham's STS Priority Group; School of Sociology and Social Policy; UK BBSRC BSBEC LACE Programme [BB/G01616X/1]; Lawrence Berkeley National Laboratory, US Department of Energy [DE-AC03-76SF00098]; Leverhulme Trust [RP2011-SP013] FX The authors are grateful for the excellent input of the anonymous reviewers. The authors would like to thank their funders: the BBSRC UK/US partnership grant BB/J020184/1, the University of Bath and the Energy Biosciences Institute (EBI) University California, Berkeley. The work for this paper was initially carried out in two workshops: July 2011, EBI, Berkeley, US; and March 2012, University Bath, UK. These workshops were both funded by the UK/US partnership grant. In addition, some further information was tested and gathered during a workshop in July 2012 in London, UK. This workshop was co-funded by the BBSRC Bioenergy Champion fund and the University of Nottingham's STS Priority Group and School of Sociology and Social Policy. Drs McManus, Borrion, Mohr, Whittaker and Glithero were partially funded by the UK BBSRC BSBEC LACE Programme (BB/G01616X/1). Dr Scown's work was carried out in part at the Lawrence Berkeley National Laboratory, which is operated for the US Department of Energy under Contract Grant No. DE-AC03-76SF00098. Dr Mohr also acknowledges the support of the Leverhulme Trust (RP2011-SP013). The authors would like to thank Simon Barnes for his help during the drafting process. No new data were created during this study. NR 131 TC 4 Z9 4 U1 7 U2 34 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 0948-3349 EI 1614-7502 J9 INT J LIFE CYCLE ASS JI Int. J. Life Cycle Assess. PD OCT PY 2015 VL 20 IS 10 BP 1399 EP 1414 DI 10.1007/s11367-015-0930-7 PG 16 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CQ9LM UT WOS:000360936300006 PM 27453635 ER PT J AU Yung, MMC Park, DM Overton, KW Blow, MJ Hoover, CA Smit, J Murray, SR Ricci, DP Christen, B Bowman, GR Jiao, YQ AF Yung, Mimi C. Park, Dan M. Overton, K. Wesley Blow, Matthew J. Hoover, Cindi A. Smit, John Murray, Sean R. Ricci, Dante P. Christen, Beat Bowman, Grant R. Jiao, Yongqin TI Transposon Mutagenesis Paired with Deep Sequencing of Caulobacter crescentus under Uranium Stress Reveals Genes Essential for Detoxification and Stress Tolerance SO JOURNAL OF BACTERIOLOGY LA English DT Article ID HEAVY-METAL RESISTANCE; GRAM-NEGATIVE BACTERIA; S-LAYER PROTEIN; OUTER-MEMBRANE; I SECRETION; TOLC; ACCUMULATION; REDUCTION; GROWTH; BIOMINERALIZATION AB The ubiquitous aquatic bacterium Caulobacter crescentus is highly resistant to uranium (U) and facilitates U biomineralization and thus holds promise as an agent of U bioremediation. To gain an understanding of how C. crescentus tolerates U, we employed transposon (Tn) mutagenesis paired with deep sequencing (Tn-seq) in a global screen for genomic elements required for U resistance. Of the 3,879 annotated genes in the C. crescentus genome, 37 were found to be specifically associated with fitness under U stress, 15 of which were subsequently tested through mutational analysis. Systematic deletion analysis revealed that mutants lacking outer membrane transporters (rsaF(a) and rsaF(b)), a stress-responsive transcription factor (cztR), or a ppGpp synthetase/hydrolase (spoT) exhibited a significantly lower survival rate under U stress. RsaF(a) and RsaF(b), which are homologues of TolC in Escherichia coli, have previously been shown to mediate S-layer export. Transcriptional analysis revealed upregulation of rsaF(a) and rsaF(b) by 4- and 10-fold, respectively, in the presence of U. We additionally show that rsaF(a) mutants accumulated higher levels of U than the wild type, with no significant increase in oxidative stress levels. Our results suggest a function for RsaF(a) and RsaF(b) in U efflux and/or maintenance of membrane integrity during U stress. In addition, we present data implicating CztR and SpoT in resistance to U stress. Together, our findings reveal novel gene targets that are key to understanding the molecular mechanisms of U resistance in C. crescentus. IMPORTANCE Caulobacter crescentus is an aerobic bacterium that is highly resistant to uranium (U) and has great potential to be used in U bioremediation, but its mechanisms of U resistance are poorly understood. We conducted a Tn-seq screen to identify genes specifically required for U resistance in C. crescentus. The genes that we identified have previously remained elusive using other omics approaches and thus provide significant insight into the mechanisms of U resistance by C. crescentus. In particular, we show that outer membrane transporters RsaF(a) and RsaF(b), previously known as part of the S-layer export machinery, may confer U resistance by U efflux and/or by maintaining membrane integrity during U stress. C1 [Yung, Mimi C.; Park, Dan M.; Overton, K. Wesley; Jiao, Yongqin] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Biosci & Biotechnol Div, Livermore, CA 94550 USA. [Blow, Matthew J.; Hoover, Cindi A.] DOE Joint Genome Inst, Walnut Creek, CA USA. [Smit, John] Univ British Columbia, Dept Microbiol & Immunol, Vancouver, BC V5Z 1M9, Canada. [Murray, Sean R.] Calif State Univ Northridge, Dept Biol, Northridge, CA 91330 USA. [Ricci, Dante P.] Stanford Univ, Dept Dev Biol, Sch Med, Stanford, CA 94305 USA. [Christen, Beat] ETH, Inst Mol Syst Biol, Zurich, Switzerland. [Bowman, Grant R.] Univ Wyoming, Dept Mol Biol, Laramie, WY 82071 USA. RP Jiao, YQ (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Biosci & Biotechnol Div, Livermore, CA 94550 USA. EM jiao1@llnl.gov RI Blow, Matthew/G-6369-2012; OI Blow, Matthew/0000-0002-8844-9149; Yung, Mimi/0000-0003-0534-0728 FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344 (LLNL-JRNL-670205)]; Department of Energy Early Career Research Program award from the Office of Biological and Environmental Sciences; JGI Community Science Program 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 (LLNL-JRNL-670205). This study was supported by a Department of Energy Early Career Research Program award from the Office of Biological and Environmental Sciences (to Y.J.) and the JGI Community Science Program. NR 65 TC 3 Z9 3 U1 2 U2 21 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0021-9193 EI 1098-5530 J9 J BACTERIOL JI J. Bacteriol. PD OCT PY 2015 VL 197 IS 19 BP 3160 EP 3172 DI 10.1128/JB.00382-15 PG 13 WC Microbiology SC Microbiology GA CQ6KN UT WOS:000360713300014 PM 26195598 ER PT J AU Nguyen-Mau, SM Oh, SY Schneewind, DI Missiakas, D Schneewind, O AF Nguyen-Mau, Sao-Mai Oh, So-Young Schneewind, Daphne I. Missiakas, Dominique Schneewind, Olaf TI Bacillus anthracis SlaQ Promotes S-Layer Protein Assembly SO JOURNAL OF BACTERIOLOGY LA English DT Article ID CELL-WALL POLYSACCHARIDE; ACCESSORY SEC SYSTEM; STREPTOCOCCUS-GORDONII; CLOSTRIDIUM-DIFFICILE; ESCHERICHIA-COLI; CHAIN-LENGTH; SURFACE; DOMAIN; SECRETION; MEMBRANE AB Bacillus anthracis vegetative forms assemble an S-layer comprised of two S-layer proteins, Sap and EA1. A hallmark of S-layer proteins are their C-terminal crystallization domains, which assemble into a crystalline lattice once these polypeptides are deposited on the bacterial surface via association between their N-terminal S-layer homology domains and the secondary cell wall polysaccharide. Here we show that slaQ, encoding a small cytoplasmic protein conserved among pathogenic bacilli elaborating S-layers, is required for the efficient secretion and assembly of Sap and EA1. S-layer protein precursors cosediment with SlaQ, and SlaQ appears to facilitate Sap assembly. Purified SlaQ polymerizes and when mixed with purified Sap promotes the in vitro formation of tubular S-layer structures. A model is discussed whereby SlaQ, in conjunction with S-layer secretion factors SecA2 and SlaP, promotes localized secretion and S-layer assembly in B. anthracis. IMPORTANCE S-layer proteins are endowed with the propensity for self-assembly into crystalline arrays. Factors promoting S-layer protein assembly have heretofore not been reported. We identified Bacillus anthracis SlaQ, a small cytoplasmic protein that facilitates S-layer protein assembly in vivo and in vitro. C1 [Nguyen-Mau, Sao-Mai; Oh, So-Young; Schneewind, Daphne I.; Missiakas, Dominique; Schneewind, Olaf] Argonne Natl Lab, Howard Taylor Ricketts Lab, Lemont, IL 60439 USA. [Nguyen-Mau, Sao-Mai; Oh, So-Young; Schneewind, Daphne I.; Missiakas, Dominique; Schneewind, Olaf] Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA. RP Schneewind, O (reprint author), Argonne Natl Lab, Howard Taylor Ricketts Lab, Lemont, IL 60439 USA. EM oschnee@bsd.uchicago.edu FU National Institute of Allergy and Infectious Diseases, Infectious Diseases Branch [AI069227]; NIH [GM007183] FX This work was supported by a grant from the National Institute of Allergy and Infectious Diseases, Infectious Diseases Branch (AI069227), to O.S. S.-M. N.-M. was supported by NIH training grant GM007183 (Molecular Cell Biology). NR 56 TC 3 Z9 3 U1 2 U2 12 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0021-9193 EI 1098-5530 J9 J BACTERIOL JI J. Bacteriol. PD OCT PY 2015 VL 197 IS 19 BP 3216 EP 3227 DI 10.1128/JB.00492-15 PG 12 WC Microbiology SC Microbiology GA CQ6KN UT WOS:000360713300019 PM 26216847 ER PT J AU Su, HL Li, ST AF Su, Hongling Li, Shengtai TI Structure-Preserving Numerical Methods for Infinite-Dimensional Birkhoffian Systems SO JOURNAL OF SCIENTIFIC COMPUTING LA English DT Article DE Structure-preserving method; Infinite-dimensional Birkhoffian formalism; Symplectic scheme; Generating functional method; Conservation law ID HAMILTONIAN WAVE-EQUATIONS; MULTISYMPLECTIC GEOMETRY; GENERATING-FUNCTIONS; JACOBI EQUATIONS; PDES; INTEGRATORS; SCHEMES AB A universal infinite-dimensional Birkhoffian formalism for system of partial differential equations (PDEs) including non-conservative cases is introduced as a generalization of infinite-dimensional Hamiltonian system. A class of generalized Hamilton-Jacobi equation for functionals is investigated to construct a kind of generating functional which is connected to solution of PDEs in Birkhoffian formalism. It is a new extension for generalizing the generating function method for finite-dimensional systems to generating functional method for infinite-dimensional systems. Based on the theory of generating functional, a way to construct structure-preserving schemes for Birkhoffian systems is explained. Numerical experiments are carried out on both acoustic wave and transverse-electric wave propagations with dissipations. The numerical results show that the proposed structure-preserving schemes developed by generating functionals have a clear superiority over symplectic or/and multi-symplectic schemes for long term computation. Moreover, the proposed S4 scheme preserves globally the Poynting's energy on the electromagnetic fields in the perfectly matched layer medium. C1 [Su, Hongling] Renmin Univ China, Dept Math, Beijing 100872, Peoples R China. [Li, Shengtai] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87544 USA. RP Su, HL (reprint author), Renmin Univ China, Dept Math, Beijing 100872, Peoples R China. EM hongling_su@ruc.edu.cn OI Li, Shengtai/0000-0002-4142-3080 FU NNSFC [10701081, 11071251] FX Project 10701081 and 11071251 supported by the NNSFC. NR 24 TC 1 Z9 1 U1 1 U2 10 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0885-7474 EI 1573-7691 J9 J SCI COMPUT JI J. Sci. Comput. PD OCT PY 2015 VL 65 IS 1 BP 196 EP 223 DI 10.1007/s10915-014-9958-2 PG 28 WC Mathematics, Applied SC Mathematics GA CR0LC UT WOS:000361009100008 ER PT J AU Albareti, FD Comparat, J Gutierrez, CM Prada, F Paris, I Schlegel, D Lopez-Corredoira, M Schneider, DP Manchado, A Garcia-Hernandez, DA Petitjean, P Ge, J AF Albareti, Franco D. Comparat, Johan Gutierrez, Carlos M. Prada, Francisco Paris, Isabelle Schlegel, David Lopez-Corredoira, Martin Schneider, Donald P. Manchado, Arturo Garcia-Hernandez, D. A. Petitjean, Patrick Ge, Jian TI Constraint on the time variation of the fine-structure constant with the SDSS-III/BOSS DR12 quasar sample SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE line: profiles; surveys; quasars: emission lines; cosmology: observations; large-scale structure of Universe ID DIGITAL SKY SURVEY; OSCILLATION SPECTROSCOPIC SURVEY; TESTING FUNDAMENTAL PHYSICS; UVES LARGE PROGRAM; 7TH DATA RELEASE; O-III; SPECTRUM; COSMOLOGY; NEBULAE; ALPHA AB From the Sloan Digital Sky Survey (SDSS) Data Release 12, which covers the full Baryonic Oscillation Spectroscopic Survey (BOSS) footprint, we investigate the possible variation of the fine-structure constant over cosmological time-scales. We analyse the largest quasar sample considered so far in the literature, which contains 13 175 spectra (10 363 from SDSS-III/BOSS DR12 + 2812 from SDSS-II DR7) with redshift z < 1. We apply the emission-line method on the [O III] doublet (lambda lambda 4960, 5008 angstrom) and obtain Delta alpha/alpha = (0.9 +/- 1.8) x 10(-5) for the relative variation of the fine-structure constant. We also investigate the possible sources of systematics: misidentification of the lines, sky OH lines, H beta and broad line contamination, Gaussian and Voigt fitting profiles, optimal wavelength range for the Gaussian fits, chosen polynomial order for the continuum spectrum, signal-to-noise ratio and good quality of the fits. The uncertainty of the measurement is dominated by the sky subtraction. The results presented in this work, being systematics limited, have sufficient statistics to constrain robustly the variation of the fine-structure constant in redshift bins (Delta z approximate to 0.06) over the last 7.9 Gyr. In addition, we study the [Ne III] doublet (lambda lambda 3869, 3968 angstrom) present in 462 quasar spectra and discuss the systematic effects on using these emission lines to constrain the fine-structure constant variation. Better constraints on Delta alpha/alpha (< 10(-6)) using the emission-line method would be possible with high-resolution spectroscopy and large galaxy/qso surveys. C1 [Albareti, Franco D.; Comparat, Johan; Prada, Francisco] Univ Autonoma Madrid, Inst Fis Teor UAM CSIC, E-28049 Madrid, Spain. [Gutierrez, Carlos M.; Lopez-Corredoira, Martin; Manchado, Arturo; Garcia-Hernandez, D. A.] IAC, E-38205 Tenerife, Spain. [Gutierrez, Carlos M.; Lopez-Corredoira, Martin; Manchado, Arturo; Garcia-Hernandez, D. A.] Univ La Laguna, Dept Astrofis, E-38206 Tenerife, Spain. [Prada, Francisco] UAM CSIC, E-28049 Madrid, Spain. [Prada, Francisco] Inst Astrofisi Andalucia CSIC, Glorieta Astron, E-18080 Granada, Spain. [Paris, Isabelle] INAF, Osservatorio Astron Trieste, I-34131 Trieste, Italy. [Schlegel, David] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [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. [Petitjean, Patrick] UPMC, CNRS, UMR7095, Inst Astrophys Paris, F-75014 Paris, France. [Ge, Jian] Univ Florida, Dept Astron, Gainesville, FL 32611 USA. RP Albareti, FD (reprint author), Univ Autonoma Madrid, Inst Fis Teor UAM CSIC, E-28049 Madrid, Spain. EM franco.albareti@uam.es FU Spanish MICINNs Consolider-Ingenio Programme [MultiDark CSD2009-00064]; MINECO Centro de Excelencia Severo Ochoa Programme [SEV-2012-0249]; MINECO [AYA-2012-31101, AYA2014-60641-C2-1-P]; 'la Caixa'-Severo Ochoa doctoral fellowship; UAM+CSIC Campus of International Excellence; Instituto de Astrofisica de Canarias; Spanish Ministry of Economy and Competitiveness (MINECO) [AYA-2011-27754]; Alfred P. Sloan Foundation; National Science Foundation; U.S. Department of Energy Office of Science; University of Arizona; Brazilian Participation Group; Brookhaven National Laboratory; University of Cambridge; Carnegie Mellon University; University of Florida; French Participation Group; German Participation Group; Harvard University; 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 FX FDA, JC and FP acknowledge support from the Spanish MICINNs Consolider-Ingenio 2010 Programme under grant MultiDark CSD2009-00064, MINECO Centro de Excelencia Severo Ochoa Programme under grant SEV-2012-0249 and MINECO grants AYA-2012-31101 and AYA2014-60641-C2-1-P. FDA also acknowledges financial support from 'la Caixa'-Severo Ochoa doctoral fellowship, UAM+CSIC Campus of International Excellence and Instituto de Astrofisica de Canarias for a summer stay where this work began. AM and DAGH acknowledge support provided by the Spanish Ministry of Economy and Competitiveness (MINECO) under grant AYA-2011-27754.; Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the National Science Foundation, and the U.S. Department of Energy 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, University of Cambridge, Carnegie Mellon University, University of Florida, the French Participation Group, the German Participation Group, Harvard University, the Instituto de Astrofisica de Canarias, the Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins University, Lawrence Berkeley National Laboratory, Max Planck Institute for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New Mexico State University, New York University, Ohio State University, Pennsylvania State University, University of Portsmouth, Princeton University, the Spanish Participation Group, University of Tokyo, University of Utah, Vanderbilt University, University of Virginia, University of Washington and Yale University. NR 44 TC 2 Z9 2 U1 1 U2 2 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 OCT 1 PY 2015 VL 452 IS 4 BP 4153 EP 4168 DI 10.1093/mnras/stv1406 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA CQ8MO UT WOS:000360862100060 ER PT J AU Mohanty, S Majumdar, S AF Mohanty, Subhasish Majumdar, Saurindranath TI Finite element based stress analysis of graphite component in high temperature gas cooled reactor core using linear and nonlinear irradiation creep models SO NUCLEAR ENGINEERING AND DESIGN LA English DT Article ID NUCLEAR GRAPHITE; PREDICTION; BEHAVIOR AB Irradiation creep plays a major role in the structural integrity of the graphite components in high temperature gas cooled reactors. Finite element procedures combined with a suitable irradiation creep model can be used to simulate the time-integrated structural integrity of complex shapes, such as the reactor core graphite reflector and fuel bricks. In the present work a comparative study was undertaken to understand the effect of linear and nonlinear irradiation creep on results of finite element based stress analysis. Numerical results were generated through finite element simulations of a typical graphite reflector. (C) 2015 Elsevier B.V. All rights reserved. C1 [Mohanty, Subhasish; Majumdar, Saurindranath] Argonne Natl Lab, Argonne, IL 60439 USA. RP Mohanty, S (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM smohanty@anl.gov FU U.S. Nuclear Regulatory Commission (U.S. NRC) [V6218, FY2011] FX The work was partly supported by the U.S. Nuclear Regulatory Commission (U.S. NRC) under contract NRC Job Code V6218 during FY2011. The views expressed in this paper are not necessarily those of the U.S. Nuclear Regulatory Commission. NR 23 TC 1 Z9 1 U1 3 U2 11 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0029-5493 EI 1872-759X J9 NUCL ENG DES JI Nucl. Eng. Des. PD OCT PY 2015 VL 292 BP 32 EP 38 DI 10.1016/j.nucengdes.2015.05.016 PG 7 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR2GT UT WOS:000361145300003 ER PT J AU Israelsson, N Unocic, KA Hellstrom, K Svensson, JE Johansson, LG AF Israelsson, N. Unocic, K. A. Hellstrom, K. Svensson, J. -E. Johansson, L. -G. TI Cyclic Corrosion and Chlorination of an FeCrAl Alloy in the Presence of KCl SO OXIDATION OF METALS LA English DT Article DE FeCrAl; Pre-oxidation; High temperature corrosion; Water vapour; KCl ID HIGH-TEMPERATURE CORROSION; INITIAL-STAGES; DEGREES-C; SUPERHEATER MATERIALS; OXIDE SCALES; OXIDATION; BIOMASS; STEELS; 600-DEGREES-C; DEPOSITS AB The KCl-induced corrosion of the FeCrAl alloy Kanthal (R) APMT in an O-2 + N-2 + H2O environment was studied at 600 degrees C. The samples were pre-oxidized prior to exposure in order to investigate the protective nature of alumina scales in the present environment. The microstructure and composition of the corroded surface was investigated in detail. Corrosion started at flaws in the pre-formed a-alumina scales, i.e. alpha-alumina was protective in itself. Consequently, KCl-induced corrosion started locally and, subsequently, spread laterally. An electrochemical mechanism is proposed here by which a transition metal chloride forms in the alloy and K2CrO4 forms at the scale/gas interface. Scale de-cohesion is attributed to the formation of a sub-scale transition metal chloride. C1 [Israelsson, N.; Hellstrom, K.; Svensson, J. -E.; Johansson, L. -G.] Chalmers, Dept Energy & Mat, Swedish Competence Ctr High Temp Corros, S-41296 Gothenburg, Sweden. [Unocic, K. A.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Israelsson, N (reprint author), Chalmers, Dept Energy & Mat, Swedish Competence Ctr High Temp Corros, S-41296 Gothenburg, Sweden. EM niklas.israelsson@chalmers.se FU Center for Nanophase Materials Sciences (CNMS) - Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX TEM research was supported by the Center for Nanophase Materials Sciences (CNMS), which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The authors would like to thank D.W. Coffey for assistance with sample preparations. NR 36 TC 0 Z9 0 U1 3 U2 17 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0030-770X EI 1573-4889 J9 OXID MET JI Oxid. Met. PD OCT PY 2015 VL 84 IS 3-4 BP 269 EP 290 DI 10.1007/s11085-015-9554-3 PG 22 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA CQ8VG UT WOS:000360887100004 ER PT J AU Lutz, BS Holcomb, GR Meier, GH AF Lutz, B. S. Holcomb, G. R. Meier, G. H. TI Determination of the Initiation and Propagation Mechanism of Fireside Corrosion SO OXIDATION OF METALS LA English DT Article DE Fireside corrosion; Hot corrosion; Coal-fired boilers ID HOT CORROSION; SODIUM-SULFATE; ALLOYS; DISSOLUTION AB A variety of deposit compositions were examined in short-term laboratory tests with the aim of determining the corrosion mechanisms of fireside corrosion for a range of chromia-forming alloys in various combustion systems. The deposits formed in boilers are complex, and despite decades of study, the propagation mechanism of fireside corrosion is not well understood. Alkali iron trisulfates, which are stabilized by SO3 in the gas atmosphere, have been cited to be the major corrosive species for many years. The propagation mechanism for fireside corrosion was investigated using T92 (a typical ferritic boiler steel) and a model austenitic Fe-Ni-Cr alloy in contact with synthetic coal ash deposits. The metal loss, corrosion product morphologies, and compositions were carefully characterized to define a propagation mechanism. The corrosive species responsible for degradation was a (Na,K)(2)SO4-Fe-2(SO4)(3) solution and not alkali iron trisulfates. The formation of the liquid deposit is similar to Type II hot corrosion of components in gas turbine engines. The mechanism is a synergistic dissolution process, where simultaneous basic and acidic dissolution of protective Cr2O3 and Fe2O3 disrupts protective oxide formation and locally produces negative solubility gradients at the oxide/salt interface. The dissolved Fe2O3 and Cr2O3 precipitate where there is lower solubility, creating the observed corrosion products. The effect of the deposit composition was examined with respect to the proposed fireside corrosion mechanism. These measurements were found to be consistent with the proposed mechanism based on synergistic fluxing. C1 [Lutz, B. S.; Meier, G. H.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Holcomb, G. R.] Natl Energy Technol Lab, Albany, OR 97321 USA. RP Meier, GH (reprint author), Univ Pittsburgh, Dept Mech Engn & Mat Sci, Benedum Engn Hall, Pittsburgh, PA 15261 USA. EM ghmeier@pitt.edu FU National Energy Technology Laboratory's ongoing research on Advanced Combustion under RUA [URS-168] FX This work at University of Pittsburgh was performed in support of the National Energy Technology Laboratory's ongoing research on Advanced Combustion under RUA Contract URS-168. NR 22 TC 1 Z9 1 U1 3 U2 14 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0030-770X EI 1573-4889 J9 OXID MET JI Oxid. Met. PD OCT PY 2015 VL 84 IS 3-4 BP 353 EP 381 DI 10.1007/s11085-015-9559-y PG 29 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA CQ8VG UT WOS:000360887100009 ER PT J AU Pronskikh, V AF Pronskikh, Vitaly TI Shifting Standards: Experiments in Particle Physics in the Twentieth Century SO PHILOSOPHY OF SCIENCE LA English DT Book Review C1 [Pronskikh, Vitaly] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. RP Pronskikh, V (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. NR 1 TC 0 Z9 0 U1 3 U2 3 PU UNIV CHICAGO PRESS PI CHICAGO PA 1427 E 60TH ST, CHICAGO, IL 60637-2954 USA SN 0031-8248 EI 1539-767X J9 PHILOS SCI JI Philos. Sci. PD OCT PY 2015 VL 82 IS 4 BP 727 EP 730 DI 10.1086/682990 PG 4 WC History & Philosophy Of Science SC History & Philosophy of Science GA CR2VA UT WOS:000361187600011 ER PT J AU Wu, HH Shabala, L Zhou, MX Stefano, G Pandolfi, C Mancuso, S Shabala, S AF Wu, Honghong Shabala, Lana Zhou, Meixue Stefano, Giovanni Pandolfi, Camilla Mancuso, Stefano Shabala, Sergey TI Developing and validating a high-throughput assay for salinity tissue tolerance in wheat and barley SO PLANTA LA English DT Article DE Barley; Chlorophyll content; Excised leaf; Tissue tolerance; Vacuolar Na+ sequestration; Wheat; Triticum aestivum; Triticum turgidum ssp durum; Hordeum vulgare ID VACUOLAR NA+/H+ ANTIPORTER; ABIOTIC STRESS TOLERANCE; IMPROVES SALT TOLERANCE; ROOT PLASMA-MEMBRANE; LEAF MESOPHYLL; CHENOPODIUM-QUINOA; K+/NA+ HOMEOSTASIS; OXIDATIVE STRESS; RETAIN POTASSIUM; IONIC RELATIONS AB Leaf tissue tolerance was strongly and positively correlated with overall salt tolerance in barley, but not in wheat where the inability of sensitive varieties to exclude Na (+) is compensated by their better ability to handle Na (+) accumulated in the shoot via tissue tolerance mechanisms. A new high-throughput assay was developed to use the excised leaves to eliminate the confounding contribution of sodium exclusion mechanisms and evaluate genetic variability in salinity tissue tolerance in a large number of wheat (Triticum aestivum and Triticum turgidum ssp. durum) and barley (Hordeum vulgare) accessions. The changes in relative chlorophyll content (measured as chlorophyll content index, CCI) in excised leaves exposed to 50 mM NaCl for 48 h were found to be a reliable indicator of leaf tissue tolerance. In both wheat and barley, relative CCI correlated strongly with the overall plant salinity tolerance (evaluated in glasshouse experiments). To a large extent, this tissue tolerance was related to more efficient vacuolar Na+ sequestration in leaf mesophyll, as revealed by fluorescent Na+ dye imaging experiments. However, while in barley this correlation was positive, tissue tolerance in wheat correlated negatively with overall salinity tolerance. As a result, more salt-sensitive durum wheat genotypes possessed higher tissue tolerance than bread wheat plants, and this negative correlation was present within each of bread and durum wheat clusters as well. Overall, these results indicate that the lack of effective Na+ exclusion ability in sensitive wheat varieties is compensated by their better ability to handle Na+ accumulated in the shoot via tissue tolerance mechanisms. Implications of these findings for plant breeding for salinity tolerance are discussed. C1 [Wu, Honghong; Shabala, Lana; Zhou, Meixue; Shabala, Sergey] Univ Tasmania, Sch Land & Food, Hobart, Tas 7001, Australia. [Stefano, Giovanni] Michigan State Univ, MSU DOE Plant Res Lab, E Lansing, MI 48824 USA. [Pandolfi, Camilla; Mancuso, Stefano] Univ Florence, Dept Hort, I-50019 Sesto Fiorentino, Italy. RP Shabala, S (reprint author), Univ Tasmania, Sch Land & Food, Private Bag 54, Hobart, Tas 7001, Australia. EM Sergey.Shabala@utas.edu.au RI Wu, Honghong/J-5074-2016; STEFANO, GIOVANNI/A-8264-2011; Mancuso, Stefano/G-6515-2012 OI Wu, Honghong/0000-0001-6629-0280; STEFANO, GIOVANNI/0000-0002-2744-0052; Mancuso, Stefano/0000-0003-1752-3986 FU Grain Research and Development Corporation grants; Australian Research Council FX We thank Ms Min Zhu for providing help in damage index scoring in the glasshouse experiment. This work was supported by the Grain Research and Development Corporation grants to SS and MZ and by the Australian Research Council Discovery grant to SS. NR 64 TC 4 Z9 4 U1 3 U2 48 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0032-0935 EI 1432-2048 J9 PLANTA JI Planta PD OCT PY 2015 VL 242 IS 4 BP 847 EP 857 DI 10.1007/s00425-015-2317-1 PG 11 WC Plant Sciences SC Plant Sciences GA CQ8WC UT WOS:000360889600006 PM 25991439 ER PT J AU Bonneville, A Heggy, E Strickland, C Normand, J Dermond, J Fang, YL Sullivan, C AF Bonneville, Alain Heggy, Essam Strickland, Christopher Normand, Jonathan Dermond, Jeffrey Fang, Yilin Sullivan, Charlotte TI Geophysical Monitoring of Ground Surface Deformation Associated with a Confined Aquifer Storage and Recovery Operation SO WATER RESOURCES MANAGEMENT LA English DT Article DE Water storage; CO2 storage; Ground deformation; INSAR; GPS; Gravity; ASR; Aquifer storage and recovery ID RADAR INTERFEROMETRY; FIELD; STRAIN; WATER AB One important issue in the storage of large volumes of fluids, mainly water and CO2, in the deep subsurface is to determine the resulting field-scale-induced displacements and consequences of overpressures on the mechanical integrity of the storage reservoir and surroundings. A quantifiable estimation of displacement can be made by combining the robust, cost-effective, and repeatable geophysical techniques of micro-gravimetry, differential global positioning system (DGPS), and differential synthetic aperture radar interferometry (DInSAR). These techniques were field tested and evaluated for the first time on an active large-volume aquifer storage and recovery (ASR) project in Pendleton, Oregon, USA, where three ASR wells are injecting up to 1.9 million m(3) year(-1) into basalt aquifers to a depth of about 150 m. Injection and recovery of water at the wells are accompanied by significant gravity anomalies and vertical deformation of the ground surface localized to the immediate surroundings of the injection wells as evidenced by DGPS and gravity measurements collected in 2011. At a larger scale, and between 2011 and 2013, DInSAR monitoring of the Pendleton area shows sub-centimetric deformation in the western part of the city and close to the injection locations associated with ASR cycle. Deformations are found to be temporally out phased with the injection and recovery events due to complex groundwater flow. A numerical simulation of the effect of the water injection gives results in good agreement with the observations and confirms the validity of the approach, which could be deployed in similar geological contexts to look at the mechanical effects of water and gas injections. C1 [Bonneville, Alain; Strickland, Christopher; Dermond, Jeffrey; Fang, Yilin; Sullivan, Charlotte] Pacific NW Natl Lab, Richland, WA 99352 USA. [Heggy, Essam; Normand, Jonathan] CALTECH, Jet Prop Lab, Pasadena, CA USA. RP Bonneville, A (reprint author), Pacific NW Natl Lab, MSIN K6-84,POB 999, Richland, WA 99352 USA. EM alain.bonneville@pnnl.gov OI Bonneville, Alain/0000-0003-1527-1578 FU U.S. Department of Energy (US DOE) [DE-FC26-04NT42262] FX This work was carried out within the Zero Emissions Research Technology Center (ZERT) funded by the U.S. Department of Energy (US DOE), under Award No. DE-FC26-04NT42262. NR 38 TC 3 Z9 3 U1 1 U2 20 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0920-4741 EI 1573-1650 J9 WATER RESOUR MANAG JI Water Resour. Manag. PD OCT PY 2015 VL 29 IS 13 BP 4667 EP 4682 DI 10.1007/s11269-015-1083-y PG 16 WC Engineering, Civil; Water Resources SC Engineering; Water Resources GA CQ7UT UT WOS:000360811200006 ER PT J AU Balashov, VN Guthrie, GD Lopano, CL Hakala, JA Brantley, SL AF Balashov, Victor N. Guthrie, George D. Lopano, Christina L. Hakala, J. Alexandra Brantley, Susan L. TI Reaction and diffusion at the reservoir/shale interface during CO2 storage: Impact of geochemical kinetics SO APPLIED GEOCHEMISTRY LA English DT Article ID DISSOLUTION KINETICS; CHLORITE DISSOLUTION; FREE-ENERGY; FLUID-FLOW; PH 8.8; SURFACE; MODEL; RATES; WATER; ROCK AB We use a reactive diffusion model to investigate what happens to CO2 injected into a subsurface sandstone reservoir capped by a chlorite-and illite-containing shale seal. The calculations simulate reaction and transport of supercritical (SC) CO2 at 348.15 K and 30 MPa up to 20,000 a. Given the low shale porosity (5%), chemical reactions mostly occurred in the sandstone for the first 2000 a with some precipitation at the ss/sh interface. From 2000 to 4000 a, ankerite, dolomite and illite began replacing Mg-Fe chlorite at the sandstone/shale interface. Transformation of chlorite to ankerite is the dominant reaction occluding the shale porosity in most simulations: from 4000 to 7500 a, this carbonation seals the reservoir and terminates reaction. Overall, the carbonates (calcite, ankerite, dolomite), chlorite and goethite all remain close to local chemical equilibrium with brine. Quartz is almost inert from the point of its dissolution/precipitation. However, the rate of quartz reaction controls the long-term decline in aqueous silica activity and its evolution toward equilibrium. The reactions of feldspars and clays depend strongly on their reaction rate constants (microcline is closer to local equilibrium than albite). The timing of porosity occlusion mostly therefore depends on the kinetic constants of kaolinite and illite. For example, an increase in the kaolinite kinetic constant by 0.25 logarithmic units hastened porosity closure by 4300 a. The earliest simulated closure of porosity occurred at approximately 108 a for simulations designed as sensitivity tests for the rate constants. These simulations also emphasize that the rate of CO2 immobilization as aqueous bicarbonate (solubility trapping) or as carbonate minerals (mineral trapping) in sandstone reservoirs depends upon reaction kinetics - but the relative fraction of each trapped CO2 species only depends upon the initial chemical composition of the host sandstone. For example, at the point of porosity occlusion the fraction of bicarbonate remaining in solution depends upon the initial Na and K content in the host rock but the fraction of carbonate mineralization depends only on the Ca, Mg, Fe content. Since ankerite is the dominant mineral that occludes porosity, the dissolved concentration of ferrous iron is also an important parameter. Future efforts should focus on cross-comparisons and ground-truthing of simulations made for standard case studies as well as laboratory measurements of the reactivities of clay minerals. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Balashov, Victor N.; Brantley, Susan L.] Penn State Univ, Earth & Environm Syst Inst, University Pk, PA 16802 USA. [Guthrie, George D.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Lopano, Christina L.; Hakala, J. Alexandra] US DOE, Natl Energy & Technol Lab, Pittsburgh, PA 15236 USA. RP Balashov, VN (reprint author), Penn State Univ, Earth & Environm Syst Inst, 2217 EES Bldg, University Pk, PA 16802 USA. EM vnb1@psu.edu FU National Energy Technology Laboratory under RES [DE_FE0004000] FX This effort was performed in support of the National Energy Technology Laboratory's ongoing research in Carbon Storage under RES contract DE_FE0004000 to SLB. We are grateful to Don Rimstidt and an anonymous reviewer for their useful comments and suggestions to improve the manuscript. NR 77 TC 4 Z9 4 U1 5 U2 50 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0883-2927 J9 APPL GEOCHEM JI Appl. Geochem. PD OCT PY 2015 VL 61 BP 119 EP 131 DI 10.1016/j.apgeochem.2015.05.013 PG 13 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA CQ5OG UT WOS:000360654200011 ER PT J AU Vignal, P Dalcin, L Brown, DL Collier, N Calo, VM AF Vignal, P. Dalcin, L. Brown, D. L. Collier, N. Calo, V. M. TI An energy-stable convex splitting for the phase-field crystal equation SO COMPUTERS & STRUCTURES LA English DT Article DE Phase-field crystal; PetIGA; B-spline basis functions; Mixed formulation; Isogeometric analysis; Provably-stable time integration ID ISOGEOMETRIC FINITE-ELEMENTS; DIRECT SOLVERS; MODEL; PERFORMANCE; GROWTH; CONTINUITY; SCHEME; COST AB The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. Nonetheless, solving this equation is not a trivial task, as energy dissipation and mass conservation need to be verified for the numerical solution to be valid. This work addresses these issues, and proposes a novel algorithm that guarantees mass conservation, unconditional energy stability and second-order accuracy in time. Numerical results validating our proofs are presented, and two and three dimensional simulations involving crystal growth are shown, highlighting the robustness of the method. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Vignal, P.; Dalcin, L.; Brown, D. L.; Calo, V. M.] King Abdullah Univ Sci & Technol, Ctr Numer Porous Media NumPor, Thuwal, Saudi Arabia. [Vignal, P.] King Abdullah Univ Sci & Technol, MSE, Thuwal, Saudi Arabia. [Dalcin, L.] Consejo Nacl Invest Cient & Tecn, Santa Fe, Argentina. [Calo, V. M.] King Abdullah Univ Sci & Technol, AMCS, Earth Sci & Engn ErSE, Thuwal, Saudi Arabia. [Collier, N.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN USA. RP Vignal, P (reprint author), King Abdullah Univ Sci & Technol, Ctr Numer Porous Media NumPor, Thuwal, Saudi Arabia. EM philippe.vignal@kaust.edu.sa OI Dalcin, Lisandro/0000-0001-8086-0155; Vignal, Philippe/0000-0001-5300-6930 FU Center for Numerical Porous Media (NumPor) at King Abdullah University of Science and Technology (KAUST) FX This work was supported by the Center for Numerical Porous Media (NumPor) at King Abdullah University of Science and Technology (KAUST). NR 50 TC 5 Z9 5 U1 1 U2 4 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0045-7949 EI 1879-2243 J9 COMPUT STRUCT JI Comput. Struct. PD OCT 1 PY 2015 VL 158 BP 355 EP 368 DI 10.1016/j.compstruc.2015.05.029 PG 14 WC Computer Science, Interdisciplinary Applications; Engineering, Civil SC Computer Science; Engineering GA CQ3PC UT WOS:000360513700025 ER PT J AU Tuberville, TD Andrews, KM Sperry, JH Grosse, AM AF Tuberville, Tracey D. Andrews, Kimberly M. Sperry, Jinelle H. Grosse, Andrew M. TI Use of the NatureServe Climate Change Vulnerability Index as an Assessment Tool for Reptiles and Amphibians: Lessons Learned SO ENVIRONMENTAL MANAGEMENT LA English DT Article DE Climate change; Vulnerability assessments; Reptiles; Amphibians; Sand Hills ecoregion ID ISOLATED WETLANDS; COASTAL-PLAIN; UNITED-STATES; ECTOTHERMS; DIVERSITY; RICHNESS; HOTSPOT; RISK AB Climate change threatens biodiversity globally, yet it can be challenging to predict which species may be most vulnerable. Given the scope of the problem, it is imperative to rapidly assess vulnerability and identify actions to decrease risk. Although a variety of tools have been developed to assess climate change vulnerability, few have been evaluated with regard to their suitability for certain taxonomic groups. Due to their ectothermic physiology, low vagility, and strong association with temporary wetlands, reptiles and amphibians may be particularly vulnerable relative to other groups. Here, we evaluate use of the NatureServe Climate Change Vulnerability Index (CCVI) to assess a large suite of herpetofauna from the Sand Hills Ecoregion of the southeastern United States. Although data were frequently lacking for certain variables (e.g., phenological response to climate change, genetic variation), sufficient data were available to evaluate all 117 species. Sensitivity analyses indicated that results were highly dependent on size of assessment area and climate scenario selection. In addition, several ecological traits common in, but relatively unique to, herpetofauna are likely to contribute to their vulnerability and need special consideration during the scoring process. Despite some limitations, the NatureServe CCVI was a useful tool for screening large numbers of reptile and amphibian species. We provide general recommendations as to how the CCVI tool's application to herpetofauna can be improved through more specific guidance to the user regarding how to incorporate unique physiological and behavioral traits into scoring existing sensitivity factors and through modification to the assessment tool itself. C1 [Tuberville, Tracey D.; Andrews, Kimberly M.; Grosse, Andrew M.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. [Andrews, Kimberly M.] Georgia Sea Turtle Ctr, Jekyll Isl Author, Jekyll Isl, GA 31527 USA. [Sperry, Jinelle H.] Engn Res & Dev Ctr, Champaign, IL 61826 USA. [Sperry, Jinelle H.] Univ Illinois, Dept Nat Resources & Environm Sci, Urbana, IL 61801 USA. [Grosse, Andrew M.] Marine Resources Res Inst, South Carolina Dept Nat Resources, Charleston, SC 29412 USA. RP Tuberville, TD (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. EM tubervil@uga.edu FU U.S. Army Construction Engineering Research Laboratory [W9132T-11-2-0009]; Department of Energy to the University of Georgia Research Foundation [DE-FC09-07SR22506] FX We would like to thank James Westervelt and Tim Hayden for their guidance throughout the project. Discussions with Bruce Young provided the impetus to develop this manuscript. We thank Bess Harris for assistance with the supplemental scoring and Alex Fillak for assistance with the climate scenario sensitivity analysis. Funding was provided by Award #W9132T-11-2-0009 from the U.S. Army Construction Engineering Research Laboratory and Award #DE-FC09-07SR22506 from Department of Energy to the University of Georgia Research Foundation. NR 67 TC 1 Z9 1 U1 8 U2 57 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0364-152X EI 1432-1009 J9 ENVIRON MANAGE JI Environ. Manage. PD OCT PY 2015 VL 56 IS 4 BP 822 EP 834 DI 10.1007/s00267-015-0537-6 PG 13 WC Environmental Sciences SC Environmental Sciences & Ecology GA CQ6GR UT WOS:000360703100004 PM 25971738 ER PT J AU Yu, HF Xie, JR Ma, KL Kolla, H Chen, JH AF Yu, Hongfeng Xie, Jinrong Ma, Kwan-Liu Kolla, Hemanth Chen, Jacqueline H. TI Scalable Parallel Distance Field Construction for Large-Scale Applications SO IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS LA English DT Article DE Distance field; in-situ processing; parallel algorithms; scalability; spatial data structures; scientific simulations; geometric modeling; large-scale scientific data analytics and visualization ID TRANSFORM; ALGORITHMS; QUADTREES AB Computing distance fields is fundamental to many scientific and engineering applications. Distance fields can be used to direct analysis and reduce data. In this paper, we present a highly scalable method for computing 3D distance fields on massively parallel distributed-memory machines. A new distributed spatial data structure, named parallel distance tree, is introduced to manage the level sets of data and facilitate surface tracking over time, resulting in significantly reduced computation and communication costs for calculating the distance to the surface of interest from any spatial locations. Our method supports several data types and distance metrics from real-world applications. We demonstrate its efficiency and scalability on state-of-the-art supercomputers using both large-scale volume datasets and surface models. We also demonstrate in-situ distance field computation on dynamic turbulent flame surfaces for a petascale combustion simulation. Our work greatly extends the usability of distance fields for demanding applications. C1 [Yu, Hongfeng] Univ Nebraska, Lincoln, NE 68588 USA. [Xie, Jinrong; Ma, Kwan-Liu] Univ Calif Davis, Davis, CA 95616 USA. [Kolla, Hemanth; Chen, Jacqueline H.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Yu, HF (reprint author), Univ Nebraska, Comp Sci & Engn, Lincoln, NE 68588 USA. EM yu@cse.unl.edu; jrxie@ucdavis.edu; klma@ucdavis.edu; hnkolla@sandia.gov; jhchen@sandia.gov FU National Science Foundation [IIS-1320229, CCF-1025269, IIS-1423487]; Department of Energy [DE-FC02-06ER25777, DE-FC02-12ER26072]; ExaCT Center for Exascale Simulation of Combustion in Turbulence FX This work has been sponsored in part by the National Science Foundation through grants IIS-1320229, CCF-1025269, and IIS-1423487, the Department of Energy through grants DE-FC02-06ER25777 and DE-FC02-12ER26072 with program managers Lucy Nowell and Ceren Susut-Bennett, and the ExaCT Center for Exascale Simulation of Combustion in Turbulence. H. Yu is the corresponding author of the article. NR 40 TC 2 Z9 2 U1 0 U2 4 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1077-2626 EI 1941-0506 J9 IEEE T VIS COMPUT GR JI IEEE Trans. Vis. Comput. Graph. PD OCT PY 2015 VL 21 IS 10 BP 1187 EP 1200 DI 10.1109/TVCG.2015.2417572 PG 14 WC Computer Science, Software Engineering SC Computer Science GA CQ8GH UT WOS:000360844100009 PM 26357251 ER PT J AU Lim, H Hale, LM Zimmerman, JA Battaile, CC Weinberger, CR AF Lim, H. Hale, L. M. Zimmerman, J. A. Battaile, C. C. Weinberger, C. R. TI A multi-scale model of dislocation plasticity in alpha-Fe: Incorporating temperature, strain rate and non-Schmid effects SO INTERNATIONAL JOURNAL OF PLASTICITY LA English DT Article DE Crystal plasticity; Atomistics; Finite elements ID CENTERED-CUBIC METALS; IRON SINGLE-CRYSTALS; POLYCRYSTALLINE MICRO STRUCTURES; ACTIVATED SLIP DEFORMATION; MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; FLOW-STRESS; SCREW DISLOCATIONS; CORE-STRUCTURE; CRYSTALLOGRAPHIC TEXTURE AB In this work, we develop an atomistically informed crystal plasticity finite element (CP-FE) model for body-centered-cubic (BCC) alpha-Fe that incorporates non-Schmid stress dependent slip with temperature and strain rate effects. Based on recent insights obtained from atomistic simulations, we propose a new 'Constitutive model that combines a generalized non-Schmid yield law with aspects from a line tension (LT) model for describing activation enthalpy required for the motion of dislocation kinks. Atomistic calculations are conducted to quantify the non-Schmid effects while both experimental data and atomistic simulations are used to assess the temperature and strain rate effects. The parameterized constitutive equation is implemented into a BCC CP-FE model to simulate plastic deformation of single and polycrystalline Fe which is compared with experimental data from the literature. This direct comparison demonstrates that the atomistically informed model accurately captures the effects of crystal orientation, temperature and strain rate on the flow behavior of siangle crystal Fe. Furthermore, our proposed CP-FE model exhibits temperature and strain rate dependent flow and yield surfaces in polycrystalline Fe that deviate from conventional CP-FE models based on Schmid's law. (C) 2014 Elsevier Ltd. All rights reserved. C1 [Lim, H.; Battaile, C. C.] Sandia Natl Labs, Dept Computat Mat & Data Sci, Albuquerque, NM 87185 USA. [Hale, L. M.] NIST, Thermodynam & Kinet Grp, Gaithersburg, MD 20899 USA. [Zimmerman, J. A.] Sandia Natl Labs, Dept Mech Mat, Livermore, CA 94551 USA. [Weinberger, C. R.] Drexel Univ, Dept Mech Engn & Mech, Philadelphia, PA 19104 USA. RP Lim, H (reprint author), Sandia Natl Labs, Dept Computat Mat & Data Sci, POB 5800, Albuquerque, NM 87185 USA. EM hnlim@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 77 TC 6 Z9 6 U1 6 U2 42 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0749-6419 EI 1879-2154 J9 INT J PLASTICITY JI Int. J. Plast. PD OCT PY 2015 VL 73 SI SI BP 100 EP 118 DI 10.1016/j.ijplas.2014.12.005 PG 19 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA CQ7HR UT WOS:000360774100006 ER PT J AU Wen, W Borodachenkova, M Tome, CN Vincze, G Rauch, EF Barlat, F Gracio, JJ AF Wen, W. Borodachenkova, M. Tome, C. N. Vincze, G. Rauch, E. F. Barlat, F. Gracio, J. J. TI Mechanical behavior of Mg subjected to strain path changes: Experiments and modeling SO INTERNATIONAL JOURNAL OF PLASTICITY LA English DT Article DE Constitutive behaviour; Microstructures; Strain path change; Polycrystalline material; Mechanical testing ID MAGNESIUM ALLOY AZ31B; HARDENING BEHAVIOR; TEXTURE EVOLUTION; HEXAGONAL MATERIALS; CYCLIC DEFORMATION; ZIRCONIUM ALLOYS; PURE MAGNESIUM; POLYCRYSTALS; PLASTICITY; TENSILE AB Two-step tension tests with reloads along different directions are performed on rolled Mg alloy sheet at room temperature. The experimental yield stress at reloading is systematically lower than before unloading. Such a behavior is captured by a microstructure-based hardening model accounting for dislocation reversibility and back-stress. This formulation, embedded in the Visco-Plastic Self-Consistent (VPSC) model, links the dislocation density evolution throughout the deformation with hardening. The predicted results agree well with the experimental data in terms of flow stress response and texture evolution. The effects of texture anisotropy and back-stress on the mechanical response during the strain path change are discussed. (C) 2014 Elsevier Ltd. All rights reserved. C1 [Wen, W.; Borodachenkova, M.; Vincze, G.; Barlat, F.; Gracio, J. J.] Univ Aveiro, Dept Mech Engn, Ctr Mech Technol & Automat, P-3810193 Aveiro, Portugal. [Tome, C. N.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Rauch, E. F.] INPG UJF, CNRS, UMR 5266, Sci & Ingn Mat & Proc, F-38402 St Martin Dheres, France. [Barlat, F.] Pohang Univ Sci & Technol POSTECH, GIFT, Pohang 790784, Gyeongbuk, South Korea. RP Borodachenkova, M (reprint author), Univ Aveiro, Dept Mech Engn, Ctr Mech Technol & Automat, P-3810193 Aveiro, Portugal. EM mborodachenkova@ua.pt RI RAUCH, Edgar/C-9852-2011; Group, GAME/B-3464-2014; Vincze, Gabriela/D-2383-2013 OI Vincze, Gabriela/0000-0002-0338-3911 FU US Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering [FWP 06SCPE401DOE-BES]; Portuguese Foundation of Science and Technology [PTDC/EME-TME/105688/2008, PEST-C/EME/UI0481/2011, PEST-C/EME/UI0481/2013] FX CT acknowledges support from US Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering, Project FWP 06SCPE401DOE-BES. WW, MB, JG and FB, acknowledge the financial support of Portuguese Foundation of Science and Technology projects PTDC/EME-TME/105688/2008, PEST-C/EME/UI0481/2011 and PEST-C/EME/UI0481/2013. NR 53 TC 7 Z9 7 U1 3 U2 23 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0749-6419 EI 1879-2154 J9 INT J PLASTICITY JI Int. J. Plast. PD OCT PY 2015 VL 73 SI SI BP 171 EP 183 DI 10.1016/j.ijplas.2014.10.009 PG 13 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA CQ7HR UT WOS:000360774100009 ER PT J AU Vianco, PT Neilsen, MK Rejent, JA Grant, RP AF Vianco, P. T. Neilsen, M. K. Rejent, J. A. Grant, R. P. TI Validation of the Dynamic Recrystallization (DRX) Mechanism for Whisker and Hillock Growth on Sn Thin Films SO JOURNAL OF ELECTRONIC MATERIALS LA English DT Article DE Sn whiskers; hillocks; depleted zones; dynamic recrystallization (DRX) ID GRAIN-BOUNDARY; STRESS; COPPER; RELAXATION; SOLDER; DAMAGE; CREEP; MODEL; CU AB A study was performed to validate a first-principles model for whisker and hillock formation based on the cyclic dynamic recrystallization (DRX) mechanism in conjunction with long-range diffusion. The test specimens were evaporated Sn films on Si having thicknesses of 0.25 mu m, 0.50 mu m, 1.0 mu m, 2.0 mu m, and 4.9 mu m. Air annealing was performed at 35A degrees C, 60A degrees C, 100A degrees C, 120A degrees C, or 150A degrees C over a time duration of 9 days. The stresses, anelastic strains, and strain rates in the Sn films were predicted by a computational model based upon the constitutive properties of 95.5Sn-3.9Ag-0.6Cu (wt.%) as a surrogate for pure Sn. The cyclic DRX mechanism and, in particular, whether long whiskers or hillocks were formed, was validated by comparing the empirical data against the three hierarchal requirements: (1) DRX to occur at all: epsilon(c) = A D (o) (m) Z (n) , (2) DRX to be cyclic: D (o) < 2D (r), and (3) Grain boundary pinning (thin films): h versus d. Continuous DRX took place in the 2.0-mu m and 4.9-mu m films that resulted in short stubby whiskers. Depleted zones, which resulted solely from a tensile stress-driven diffusion mechanism, confirmed the pervasiveness of long-range diffusion so that it did not control whisker or hillock formation other than a small loss of activity by reduced thermal activation at lower temperatures. A first-principles DRX model paves the way to develop like mitigation strategies against long whisker growth. C1 [Vianco, P. T.; Neilsen, M. K.; Rejent, J. A.; Grant, R. P.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Vianco, PT (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM ptvianc@sandia.gov FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors wish to thank Mark Grazier for his development of the test fixtures and Lisa Lowery for the FIB cross-sections as well as Don Susan and Pylin Sarobol for their thorough reviews of this manuscript. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 31 TC 3 Z9 3 U1 2 U2 12 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0361-5235 EI 1543-186X J9 J ELECTRON MATER JI J. Electron. Mater. PD OCT PY 2015 VL 44 IS 10 BP 4012 EP 4034 DI 10.1007/s11664-015-3779-4 PG 23 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied SC Engineering; Materials Science; Physics GA CQ5VD UT WOS:000360672900108 ER PT J AU Busch, S Miles, PC AF Busch, Stephen Miles, Paul C. TI Parametric Study of Injection Rates With Solenoid Injectors in an Injection Quantity and Rate Measuring Device SO JOURNAL OF ENGINEERING FOR GAS TURBINES AND POWER-TRANSACTIONS OF THE ASME LA English DT Article AB A Moehwald HDA (HDA is a German acronym: Hydraulischer Druckanstieg: hydraulic pressure increase) injection quantity and rate measuring unit is used to investigate injection rates obtained with a fast-acting, preproduction diesel solenoid injector. Experimental parametric variations are performed to determine their impact on measured injection rate traces. A pilot-main injection strategy is investigated for various dwell times; these preproduction injectors can operate with very short dwell times with distinct pilot and main injection events. Dwell influences the main injection rate shape. A comparison between a diesel-like fuel and a gasoline-like fuel shows that injection rates are comparable for a single injection but dramatically different for multiple injections with short dwells. C1 [Busch, Stephen; Miles, Paul C.] Sandia Natl Labs, Livermore, CA 94551 USA. RP Busch, S (reprint author), Sandia Natl Labs, POB 969,MS 9053, Livermore, CA 94551 USA. EM sbusch@sandia.gov; pcmiles@sandia.gov FU United States Department of Energy (Office of Vehicle Technologies); General Motors Corporation [FI083070326]; [DE-AC04-94AL85000] FX Support for this work was provided by the United States Department of Energy (Office of Vehicle Technologies) and by General Motors Corporation (Agreement No. FI083070326). This work was performed at the Combustion Research Facility of Sandia National Laboratories in Livermore, California. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. NR 15 TC 0 Z9 0 U1 1 U2 1 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0742-4795 EI 1528-8919 J9 J ENG GAS TURB POWER JI J. Eng. Gas. Turbines Power-Trans. ASME PD OCT PY 2015 VL 137 IS 10 AR 101503 DI 10.1115/1.4030095 PG 9 WC Engineering, Mechanical SC Engineering GA CQ3YZ UT WOS:000360542100004 ER PT J AU Yu, L Zhou, Z Wallace, S Papka, ME Lan, ZL AF Yu, Li Zhou, Zhou Wallace, Sean Papka, Michael E. Lan, Zhiling TI Quantitative modeling of power performance tradeoffs on extreme scale systems SO JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING LA English DT Article DE High performance computing; Power performance analysis; Colored Petri net; Extreme scale systems; Power capping ID MANAGEMENT AB As high performance computing (HPC) cOntinues to grow in scale and complexity, energy becomes a critical constraint in the race to exascale computing. The days of "performance at all cost" are coming to an end. While performance is still a major objective, future HPC will have to deliver desired performance under the energy constraint. Among various power management methods, power capping is a widely used approach. Unfortunately, the impact of power capping on system performance, user jobs, and power-performance efficiency are not well studied due to many interfering factors imposed by system workload and configurations. To fully understand power management in extreme scale systems with a fixed power budget, we introduce a power-performance modeling tool named PUPPET (Power Performance PETri net). Unlike the traditional performance modeling approaches such as analytical methods or trace-based simulators, we explore a new approach - colored Petri nets - for the design of PUPPET. PuPPET is fast and extensible for navigating through different configurations. More importantly, it can scale to hundreds of thousands of processor cores and at the same time provide high levels of modeling accuracy. We validate PuPPET by using system traces (i.e., workload log and power data) collected from the production 48-rack IBM Blue Gene/Q supercomputer at Argonne National Laboratory. Our trace-based validation demonstrates that PUPPET is capable of modeling the dynamic execution of parallel jobs on the machine by providing an accurate approximation of energy consumption. In addition, we present two case studies of using PuPPET to study power-performance tradeoffs on petascale systems. (C) 2015 Elsevier Inc. All rights reserved. C1 [Yu, Li; Zhou, Zhou; Wallace, Sean; Lan, Zhiling] IIT, Chicago, IL 60616 USA. [Papka, Michael E.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Lan, ZL (reprint author), IIT, Chicago, IL 60616 USA. EM lyu17@hawk.iit.edu; zzhou1@hawk.iit.edu; swallac6@hawk.iit.edu; papka@anl.gov; lan@iit.edu FU US National Science Foundation [CNS-1320125, CCF-1422009]; Office of Science of the US Department of Energy [DE-AC02-06CH11357] FX This work was supported in part by the US National Science Foundation grants CNS-1320125 and CCF-1422009. The research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory which was supported by the Office of Science of the US Department of Energy under contract DE-AC02-06CH11357. NR 48 TC 0 Z9 0 U1 3 U2 6 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0743-7315 EI 1096-0848 J9 J PARALLEL DISTR COM JI J. Parallel Distrib. Comput. PD OCT PY 2015 VL 84 BP 1 EP 14 DI 10.1016/j.jpdc.2015.06.006 PG 14 WC Computer Science, Theory & Methods SC Computer Science GA CQ7JC UT WOS:000360777800001 ER PT J AU Zhu, XK Lam, PS AF Zhu, Xian-Kui Lam, Poh-Sang TI Deformation Versus Modified J-Integral Resistance Curves for Ductile Materials SO JOURNAL OF PRESSURE VESSEL TECHNOLOGY-TRANSACTIONS OF THE ASME LA English DT Article DE J-integral; modified J-integral; J-R curve; J(m)-R curve; experimental estimation; fracture toughness; fracture test; ASTM E1820 ID J-R CURVES; MECHANICAL-PROPERTIES; STEEL; SPECIMEN; TANKS AB The J-integral resistance curve (or J-R curve) is an important fracture property of materials and has gained broad applications in assessing the fracture behavior of structural components. Because the J-integral concept was proposed based on the deformation theory of plasticity, the J-R curve is a deformation-based result. It has been known that the J-R curves of a material depend on specimen size and geometry; therefore, a modified J-integral or J(m) was proposed to minimize the size dependence. Extensive experiments have shown that the J(m)-R curves might remain size-dependent and could not behave better than the traditional deformation J-R curves. To date, however, it is noticed that the J(m)-R curves were still used as "size-independent" results in some fracture mechanics analyses. It is necessary to revisit this topic for further clarification. This paper presents a brief review on the development of deformation and modified J-integral testing, and obtains a simple incremental J(m)-integral equation. It is followed by typical experimental results with discussions on the issues of constraint or size dependence of J-R and J(m)-R curves for different steels and specimens. Finally, a recommendation is made on properly selecting a resistance curve in the fracture analysis. C1 [Zhu, Xian-Kui] EWI, Columbus, OH 43221 USA. [Lam, Poh-Sang] Savannah River Natl Lab, Mat Sci & Technol, Aiken, SC 29808 USA. RP Zhu, XK (reprint author), EWI, 1250 Arthur E Adams, Columbus, OH 43221 USA. EM xzhu@ewi.org; ps.lam@srnl.doe.gov NR 44 TC 3 Z9 3 U1 3 U2 9 PU ASME PI NEW YORK PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA SN 0094-9930 EI 1528-8978 J9 J PRESS VESS-T ASME JI J. Press. Vessel Technol.-Trans. ASME PD OCT PY 2015 VL 137 IS 5 AR 051407 DI 10.1115/1.4030593 PG 8 WC Engineering, Mechanical SC Engineering GA CQ4RC UT WOS:000360591300017 ER PT J AU Xiong, KC Liu, W Teat, SJ An, LT Wang, H Emge, TJ Li, J AF Xiong, Kecai Liu, Wei Teat, Simon J. An, Litao Wang, Hao Emge, Thomas J. Li, Jing TI New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure SO JOURNAL OF SOLID STATE CHEMISTRY LA English DT Article DE Inorganic-organic hybrid semiconductor; Lead halide; Crystal structure; Amidine; Band gap ID INORGANIC-ORGANIC HYBRID; WHITE-LIGHT; SOLAR-CELLS; 3D NETWORK; 1D CHAIN; SEMICONDUCTORS; TIN; EMISSION; BEHAVIOR; CATIONS AB Two new hybrid lead halides (H(2)BDA)[PbI4] (1) (H(2)BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI3] (2) (HNPEIM=N-phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds I and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively. (C) 2015 Elsevier Inc. All rights reserved. C1 [Xiong, Kecai; Liu, Wei; An, Litao; Wang, Hao; Emge, Thomas J.; Li, Jing] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA. [Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Li, J (reprint author), Rutgers State Univ, Dept Chem & Chem Biol, 610 Taylor Rd, Piscataway, NJ 08854 USA. EM jingli@rutgers.edu FU National Science Foundation [DMR-1206700, DMR-1507210]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We are grateful to the financial support from the National Science Foundation (DMR-1206700 and DMR-1507210). The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. NR 34 TC 4 Z9 4 U1 14 U2 163 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0022-4596 EI 1095-726X J9 J SOLID STATE CHEM JI J. Solid State Chem. PD OCT PY 2015 VL 230 BP 143 EP 148 DI 10.1016/j.jssc.2015.07.004 PG 6 WC Chemistry, Inorganic & Nuclear; Chemistry, Physical SC Chemistry GA CQ3QC UT WOS:000360516600021 ER PT J AU Rempfler, M Schneider, M Ielacqua, GD Xiao, XH Stock, SR Klohs, J Szekely, G Andres, B Menze, BH AF Rempfler, Markus Schneider, Matthias Ielacqua, Giovanna D. Xiao, Xianghui Stock, Stuart R. Klohs, Jan Szekely, Gabor Andres, Bjoern Menze, Bjoern H. TI Reconstructing cerebrovascular networks under local physiological constraints by integer programming SO MEDICAL IMAGE ANALYSIS LA English DT Article DE Vascular network extraction; Vessel segmentation; Vessel tracking; Cerebrovascular networks; Integer programming ID CENTERLINE EXTRACTION; VESSEL; MICROVASCULATURE; SEGMENTATION; ALGORITHMS; MODELS; MOTIFS; IMAGES AB We introduce a probabilistic approach to vessel network extraction that enforces physiological constraints on the vessel structure. The method accounts for both image evidence and geometric relationships between vessels by solving an integer program, which is shown to yield the maximum a posteriori (MAP) estimate to a probabilistic model. Starting from an overconnected network, it is pruning vessel stumps and spurious connections by evaluating the local geometry and the global connectivity of the graph. We utilize a high-resolution micro computed tomography (mu CT) dataset of a cerebrovascular corrosion cast to obtain a reference network and learn the prior distributions of our probabilistic model and we perform experiments on in-vivo magnetic resonance microangiography (mu MRA) images of mouse brains. We finally discuss properties of the networks obtained under different tracking and pruning approaches. (C) 2015 Elsevier B.V. All rights reserved. C1 [Rempfler, Markus; Menze, Bjoern H.] Tech Univ Munich, Dept Comp Sci, D-80290 Munich, Germany. [Rempfler, Markus; Schneider, Matthias; Szekely, Gabor] Swiss Fed Inst Technol, Comp Vis Lab, Zurich, Switzerland. [Schneider, Matthias] Univ Zurich, Inst Pharmacol & Toxicol, CH-8006 Zurich, Switzerland. [Ielacqua, Giovanna D.; Klohs, Jan] Univ & ETH Zurich, Inst Biomed Engn, Zurich, Switzerland. [Xiao, Xianghui] Argonne Natl Lab, Adv Photon Source, Lemont, IL USA. [Stock, Stuart R.] Northwestern Univ, Feinberg Sch Med, Chicago, IL 60611 USA. [Andres, Bjoern] Max Planck Inst Informat, D-66123 Saarbrucken, Germany. [Menze, Bjoern H.] Tech Univ Munich, Inst Adv Studies, D-80290 Munich, Germany. RP Rempfler, M (reprint author), IMETUM, Boltzmannstr 11, D-85748 Garching, Germany. EM markurem@vision.ee.ethz.ch RI Klohs, Jan/K-2142-2016 OI Klohs, Jan/0000-0003-4065-2807 FU Technische Universitat Munchen - Institute for Advanced Study (German Excellence Initiative); Technische Universitat Munchen - Institute for Advanced Study (European Union) [291763]; EMDO foundation; Swiss National Science Foundation [136822]; Swiss National Center of Competence in Research on Computer Aided and Image Guided Medical Interventions (NCCR Co-Me) - Swiss National Science Foundation; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This research was supported by the Technische Universitat Munchen - Institute for Advanced Study (funded by the German Excellence Initiative and the European Union Seventh Framework Programme under grant agreement n 291763, the Marie Curie CO-FUND program of the European Union), by grants from the EMDO foundation, Swiss National Science Foundation grant 136822, and the Swiss National Center of Competence in Research on Computer Aided and Image Guided Medical Interventions (NCCR Co-Me) supported by the Swiss National Science Foundation. Use of the Advanced Photon Source was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 29 TC 1 Z9 1 U1 1 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1361-8415 EI 1361-8423 J9 MED IMAGE ANAL JI Med. Image Anal. PD OCT PY 2015 VL 25 IS 1 BP 86 EP 94 DI 10.1016/j.media.2015.03.008 PG 9 WC Computer Science, Artificial Intelligence; Computer Science, Interdisciplinary Applications; Engineering, Biomedical; Radiology, Nuclear Medicine & Medical Imaging SC Computer Science; Engineering; Radiology, Nuclear Medicine & Medical Imaging GA CQ8NJ UT WOS:000360864700009 PM 25977158 ER PT J AU Thadhani, N Gray, GT AF Thadhani, Naresh III, George T. (Rusty) Gray TI Symposium on "Dynamic Behavior of Materials: VI'' in Honor of Professor Marc Andre Meyers TMS Annual Meeting, San Diego, 2014 Foreword SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Editorial Material C1 [Thadhani, Naresh] Georgia Inst Technol, Atlanta, GA 30332 USA. [III, George T. (Rusty) Gray] Los Alamos Natl Lab, Los Alamos, NM USA. RP Thadhani, N (reprint author), Georgia Inst Technol, Atlanta, GA 30332 USA. EM naresh.thadhani@mse.gatech.edu NR 0 TC 0 Z9 0 U1 3 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD OCT PY 2015 VL 46A IS 10 BP 4436 EP 4437 DI 10.1007/s11661-015-2993-2 PG 2 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CQ4EX UT WOS:000360558200003 ER PT J AU Krishnan, K Brown, A Wayne, L Vo, J Opie, S Lim, H Peralta, P Luo, SN Byler, D McClellan, KJ Koskelo, A Dickerson, R AF Krishnan, Kapil Brown, Andrew Wayne, Leda Vo, Johnathan Opie, Saul Lim, Harn Peralta, Pedro Luo, Sheng-Nian Byler, Darrin McClellan, Kenneth J. Koskelo, Aaron Dickerson, Robert TI Three-Dimensional Characterization and Modeling of Microstructural Weak Links for Spall Damage in FCC Metals SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article; Proceedings Paper CT 6th Dynamic Behavior of Materials CY FEB 17-20, 2014 CL San Diego, CA SP TMS ASM Mech Behav Mat Comm ID CRYSTAL PLASTICITY; VOID NUCLEATION; DYNAMIC DAMAGE; CONSTITUTIVE RELATIONS; SINGLE-CRYSTALS; DEFORMATION; COPPER; BEHAVIOR; FRACTURE; GROWTH AB Local microstructural weak links for spall damage were investigated using three-dimensional (3-D) characterization in multicrystalline copper samples (grain size a parts per thousand 450 A mu m) shocked with laser-driven plates at low pressures (2 to 4 GPa). The thickness of samples and flyer plates, approximately 1000 and 500 A mu m respectively, led to short pressure pulses that allowed isolating microstructure effects on local damage characteristics. Electron Backscattering Diffraction and optical microscopy were used to relate the presence, size, and shape of porosity to local microstructure. The experiments were complemented with 3-D finite element simulations of individual grain boundaries (GBs) that resulted in large damage volumes using crystal plasticity coupled with a void nucleation and growth model. Results from analysis of these damage sites show that the presence of a GB-affected zone, where strain concentration occurs next to a GB, correlates strongly with damage localization at these sites, most likely due to the inability of maintaining strain compatibility across these interfaces, with additional effects due to the inclination of the GB with respect to the shock. Results indicate that strain compatibility plays an important role on intergranular spall damage in metallic materials. C1 [Krishnan, Kapil; Brown, Andrew; Wayne, Leda; Vo, Johnathan; Opie, Saul; Lim, Harn; Peralta, Pedro] Arizona State Univ, Sch Engn Matter Transport & Energy, Tempe, AZ 85287 USA. [Luo, Sheng-Nian] Peac Inst Multiscale Sci, Chengdu, Peoples R China. [Byler, Darrin; McClellan, Kenneth J.; Koskelo, Aaron; Dickerson, Robert] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM pperalta@asu.edu RI Luo, Sheng-Nian /D-2257-2010; OI Luo, Sheng-Nian /0000-0002-7538-0541; Brown, Andrew/0000-0001-7965-9294 FU LANL under the Laboratory Directed Research and Development (LDRD) program [20060021DR]; Department of Energy, National Nuclear Security Administration (NNSA) [DE-FG52-06NA26169, DE-FG52-10NA29653, DE-NA0002005] FX This work was funded by LANL under the Laboratory Directed Research and Development (LDRD) program, award # 20060021DR, and by the Department of Energy, National Nuclear Security Administration (NNSA), under Grants # DE-FG52-06NA26169, DE-FG52-10NA29653, and DE-NA0002005. Eric Loomis, Pat Dickerson (LANL), Damian Swift (LLNL), David Wright, Karl Weiss, and Dallas Kingsbury (ASU) are thanked for their help during research work. Access to TRIDENT and the Electron Microscopy Lab at LANL, and the Center for High Resolution Electron Microscopy at ASU is gratefully acknowledged. NR 50 TC 1 Z9 1 U1 3 U2 13 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD OCT PY 2015 VL 46A IS 10 BP 4527 EP 4538 DI 10.1007/s11661-014-2667-5 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CQ4EX UT WOS:000360558200014 ER PT J AU Brown, AD Wayne, L Pham, Q Krishnan, K Peralta, P Luo, SN Patterson, BM Greenfield, S Byler, D McClellan, KJ Koskelo, A Dickerson, R Xiao, XH AF Brown, Andrew David Wayne, Leda Quan Pham Krishnan, Kapil Peralta, Pedro Luo, Sheng-Nian Patterson, Brian M. Greenfield, Scott Byler, Darrin McClellan, Kenneth J. Koskelo, Aaron Dickerson, Rob Xiao, Xianghui TI Microstructural Effects on Damage Nucleation in Shock-Loaded Polycrystalline Copper SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article; Proceedings Paper CT 6th Dynamic Behavior of Materials CY FEB 17-20, 2014 CL San Diego, CA SP TMS ASM Mech Behav Mat Comm ID GRAIN-BOUNDARIES; SPALL DAMAGE; STATISTICS; SIMULATION; STRENGTH; TANTALUM; FRACTURE; FAILURE; LENGTH AB Polycrystalline copper samples with varying thermomechanical histories were shock loaded to induce spall via laser-driven plate impacts at low shock stress (< 6 GPa). Electron backscattering diffraction was used to obtain statistics on grain boundary (GB) misorientations within the spall plane and at all GBs that contained damage. Specimens with pre-existing plastic deformation showed dominant intergranular damage at boundaries in the 25 to 50 deg misorientation range, while heat-treated samples had mixed trans- and intergranular damage with a lessened misorientation influence at damaged GBs. 3-D X-ray tomography data were used to analyze global volume statistics and qualitatively inspect the shape of voids present in samples of varying thermomechanical histories. It was found that annealed samples had a mixed mode of spherical- and sheet-like voids, indicative of trans- and intergranular damage, respectively, and the microstructure with the highest number of I 3 pound twin boundaries had the highest concentration of spherical voids. Data from a plastically pre-strained sample showed a dominance of needle- and sheet-like voids, indicating primarily intergranular damage due to the higher strength of the bulk material forcing the damage to nucleate at weaker defects, in this case GBs. C1 [Brown, Andrew David; Wayne, Leda; Quan Pham; Krishnan, Kapil; Peralta, Pedro] Arizona State Univ, Ira A Fulton Sch Engn, Tempe, AZ 85287 USA. [Luo, Sheng-Nian] Peac Inst Multiscale Sci, Chengdu, Peoples R China. [Patterson, Brian M.; Greenfield, Scott; Byler, Darrin; McClellan, Kenneth J.; Koskelo, Aaron; Dickerson, Rob] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Xiao, Xianghui] Argonne Natl Lab, Argonne, IL 60439 USA. EM adbrown8@asu.edu RI Luo, Sheng-Nian /D-2257-2010; OI Luo, Sheng-Nian /0000-0002-7538-0541; Brown, Andrew/0000-0001-7965-9294; Patterson, Brian/0000-0001-9244-7376 FU LANL under LDRD [20060021DR]; Department of Energy; NNSA, under SSAA [DE-FG52-06NA26169, DE-FG52-10NA29653, DE-NA000 2005]; APS General User Proposal [35561] FX This research work was funded by LANL under LDRD # 20060021DR, and by the Department of Energy, NNSA, under SSAA Grants # DE-FG52-06NA26169, DE-FG52-10NA29653., and DE-NA000 2005 and APS General User Proposal 35561. Eric Loomis, Pat Dickerson (LANL), Damian Swift (LLNL), David Wright, and Dallas Kingsbury (ASU) are thanked for their help during the various phases of the research work. Access to the TRIDENT Facility & Electron Microscopy Laboratory at LANL, Pavel Shevchenko at APS 2-BM, as well as the Center for High-Resolution Electron Microscopy and the Mechanical Testing Laboratory at ASU is gratefully acknowledged. NR 24 TC 3 Z9 3 U1 3 U2 13 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD OCT PY 2015 VL 46A IS 10 BP 4539 EP 4547 DI 10.1007/s11661-014-2482-z PG 9 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CQ4EX UT WOS:000360558200015 ER PT J AU Catalini, D Kaoumi, D Reynolds, AP Grant, GJ AF Catalini, David Kaoumi, Djamel Reynolds, Anthony P. Grant, Glenn J. TI Dispersoid Distribution and Microstructure in Fe-Cr-Al Ferritic Oxide Dispersion-Strengthened Alloy Prepared by Friction Consolidation SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID FBR CORE APPLICATION; EXTRUSION PROCESS; IMPROVEMENT; EVOLUTION; STEELS AB INCOLOYA (R) MA956 is a ferritic oxide dispersion-strengthened alloy manufactured by mechanical alloying followed by hot extrusion in vacuum-sealed cans or by degassing and hot isostatic pressing. This could be followed by a tailored heat treatment sequence in order to obtain a desired microstructure and to allow the oxide dispersion to precipitate. Three different oxides, responsible for the high-temperature mechanical strength, have been observed in this alloy: Y4Al2O9, YAlO3, and Y3Al5O12. Their sizes range from just a few to hundreds of nanometers. In this work, mechanically alloyed MA956 powder was consolidated via friction consolidation, a single-step and potentially cheaper processing alternative. Three fully dense compacts were produced. The compacts exhibited a refined, equiaxed grain structure with grain sizes smaller than 10 A mu m and the desired oxide dispersion. YAlO3 and Y3Al5O12 were identified by scanning electron microscopy, energy-dispersive X-ray spectroscopy (EDS), and X-ray diffraction. The size distribution of precipitates above 50 nm showed a direct proportionality between average precipitate size and grain size. The total energy input during processing was correlated with the relative amount of each of the oxides in the disks: the higher the total processing energy input, the higher the relative amount of Y3Al5O12 precipitates. The elemental composition of the oxide precipitates was also probed individually by EDS, showing an aluminum enrichment trend as precipitates grew in size. C1 [Catalini, David; Grant, Glenn J.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Kaoumi, Djamel; Reynolds, Anthony P.] Univ S Carolina, Columbia, SC 29208 USA. RP Catalini, D (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA. EM kaoumi@engr.sc.edu NR 33 TC 2 Z9 2 U1 2 U2 9 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1073-5623 EI 1543-1940 J9 METALL MATER TRANS A JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci. PD OCT PY 2015 VL 46A IS 10 BP 4730 EP 4739 DI 10.1007/s11661-015-3059-1 PG 10 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CQ4EX UT WOS:000360558200034 ER PT J AU Beyerlein, IJ Demkowicz, MJ Misra, A Uberuaga, BP AF Beyerlein, I. J. Demkowicz, M. J. Misra, A. Uberuaga, B. P. TI Defect-interface interactions SO PROGRESS IN MATERIALS SCIENCE LA English DT Review DE Nanostructures; Nanocomposites; Interfaces; Atomic scale modeling; Vacancies; Interstitials; Impurities; Dislocations; Twins; Mechanisms; Stability ID SEVERE PLASTIC-DEFORMATION; GRAIN-BOUNDARY STRUCTURE; TRANSMISSION ELECTRON-MICROSCOPY; CU/NB NANOSCALE MULTILAYERS; MONTE-CARLO SIMULATIONS; HEAVY-ION IRRADIATION; CU-NB MULTILAYERS; MOLECULAR-DYNAMICS SIMULATION; RADIATION-INDUCED SEGREGATION; REACTOR STRUCTURAL-MATERIALS AB Nanostructured materials contain an extremely high density of interfaces. The properties of these materials when exposed to extreme conditions of radiation dose, stress, deformation, or temperature are largely determined by defect-interface interactions. In this article, we review the present understanding of defect-interface interactions in single-phase and two-phase metal and oxide nanocomposites, emphasizing how interface structure affects interactions with point, line, and planar defects. We also review the crystallographic, chemical, and morphological stability of interfaces in different extreme environments: irradiation and mechanical deformation. Our current understanding of these topics prompts new questions that will maintain interfaces in crystalline solids at the frontier of materials research for years to come. (C) 2015 Published by Elsevier Ltd. C1 [Beyerlein, I. J.; Misra, A.; Uberuaga, B. P.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Demkowicz, M. J.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA. RP Beyerlein, IJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM Irene@lanl.gov; amitmis@umich.edu RI Beyerlein, Irene/A-4676-2011 FU Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [2008LANL1026] FX The authors gratefully acknowledge support by the Center for Materials at Irradiation and Mechanical Extremes, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number 2008LANL1026. NR 473 TC 34 Z9 37 U1 36 U2 155 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0079-6425 J9 PROG MATER SCI JI Prog. Mater. Sci. PD OCT PY 2015 VL 74 BP 125 EP 210 DI 10.1016/j.pmatsci.2015.02.001 PG 86 WC Materials Science, Multidisciplinary SC Materials Science GA CQ4SI UT WOS:000360594500003 ER PT J AU Xu, W Lai, CH Sun, X AF Xu, Wei Lai, Canhai Sun, Xin TI Identify structural flaw location and type with an inverse a