FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Chen, Q Buolamwini, JK Smith, JC Li, AX Xu, Q Cheng, XL Wei, DQ AF Chen, Qi Buolamwini, John K. Smith, Jeremy C. Li, Aixiu Xu, Qin Cheng, Xiaolin Wei, Dongqing TI Impact of Resistance Mutations on Inhibitor Binding to HIV-1 Integrase SO JOURNAL OF CHEMICAL INFORMATION AND MODELING LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; VIRUS TYPE-1 INTEGRASE; PROTEIN STRUCTURES; DRUG-RESISTANCE; STRAND TRANSFER; CONFORMATIONAL DYNAMICS; CATALYTIC-ACTIVITY; LOOP MUTANTS; CORE DOMAIN; IN-VITRO AB HIV-1 integrase (IN) is essential for HIV-1 replication, catalyzing two key reaction steps termed 3' processing and strand transfer. Therefore, IN has become an important target for antiviral drug discovery. However, mutants have emerged, such as E92Q/N155H and G140S/Q148H, which confer resistance to raltegravir (RAL), the first IN strand transfer inhibitor (INSTI) approved by the FDA, and to the recently approved elvitegravir (EVG). To gain insights into the molecular mechanisms of ligand binding and drug resistance, we performed molecular dynamics (MD) simulations of homology models of the HIV-1 IN and four relevant mutants complexed with viral DNA and RAL. The results show that the structure and dynamics of the 140s' loop, comprising residues 140 to 149, are strongly influenced by the IN mutations. In the simulation of the G140S/Q148H double mutant, we observe spontaneous dissociation of RAL from the active site, followed by an intrahelical swing-back of the 3'-OH group of nucleotide A17, consistent with the experimental observation that the G140S/Q148H mutant exhibits the highest resistance to RAL compared to other IN mutants. An important hydrogen bond between residues 145 and 148 is present in the wild-type IN but not in the G140S/Q148H mutant, accounting for the structural and dynamical differences of the 140s' loop and ultimately impairing RAL binding in the double mutant. End-point free energy calculations that broadly capture the experimentally known RAL binding profiles elucidate the contributions of the 140s' loop to RAL binding free energies and suggest possible approaches to overcoming drug resistance. C1 [Chen, Qi; Xu, Qin; Wei, Dongqing] Shanghai Jiao Tong Univ, State Key Lab Microbial Metab, Shanghai 200240, Peoples R China. [Chen, Qi; Xu, Qin; Wei, Dongqing] Shanghai Jiao Tong Univ, Coll Life Sci & Biotechnol, Shanghai 200240, Peoples R China. [Buolamwini, John K.] Univ Tennessee, Ctr Hlth Sci, Coll Pharm, Dept Pharmaceut Sci, Memphis, TN 38163 USA. [Smith, Jeremy C.; Cheng, Xiaolin] Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37831 USA. [Smith, Jeremy C.; Cheng, Xiaolin] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA. [Li, Aixiu] Chinese Peoples Armed Police Force, Dept Basic Sci, Drug Design Lab, Logist Coll, Tianjin 300162, Peoples R China. RP Cheng, XL (reprint author), Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37831 USA. EM chengx@ornl.gov; dqwei@sjtu.edu.cn RI smith, jeremy/B-7287-2012; Xu, Qin/O-7310-2015 OI smith, jeremy/0000-0002-2978-3227; Xu, Qin/0000-0002-8346-9431 FU National Basic Research Program of China (973 Program) [2012CB721000]; National High-Tech R&D Program (863) Program [2012AA020307]; Shanghai Science and Technology Commission [11JC1406400]; National Natural Science Foundation of China [30472166, 81241114]; National Institute of Health FX This work was partially supported by grants from the National Basic Research Program of China (973 Program, contract no. 2012CB721000), the National High-Tech R&D Program (863) Program contract no. 2012AA020307), and Shanghai Science and Technology Commission (contract no. 11JC1406400) awarded to D.QW. This work is also supported by grants from the National Natural Science Foundation of China (nos. 30472166 and 81241114) awarded to A.L. J.C.S. acknowledges support from the National Institute of Health. NR 77 TC 5 Z9 5 U1 2 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1549-9596 EI 1549-960X J9 J CHEM INF MODEL JI J. Chem Inf. Model. PD DEC PY 2013 VL 53 IS 12 BP 3297 EP 3307 DI 10.1021/ci400537n PG 11 WC Chemistry, Medicinal; Chemistry, Multidisciplinary; Computer Science, Information Systems; Computer Science, Interdisciplinary Applications SC Pharmacology & Pharmacy; Chemistry; Computer Science GA 281YU UT WOS:000329137700019 PM 24205814 ER PT J AU Silverman, JM Vinko, J Kasliwal, MM Fox, OD Cao, Y Johansson, J Perley, DA Tal, D Wheeler, JC Amanullah, R Arcavi, I Bloom, JS Gal-Yam, A Goobar, A Kulkarni, SR Laher, R Lee, WH Marion, GH Nugent, PE Shivvers, I AF Silverman, Jeffrey M. Vinko, Jozsef Kasliwal, Mansi M. Fox, Ori D. Cao, Yi Johansson, Joel Perley, Daniel A. Tal, David Wheeler, J. Craig Amanullah, Rahman Arcavi, Iair Bloom, Joshua S. Gal-Yam, Avishay Goobar, Ariel Kulkarni, Shrinivas R. Laher, Russ Lee, William H. Marion, G. H. Nugent, Peter E. Shivvers, Isaac TI SN 2000cx and SN 2013bh: extremely rare, nearly twin Type Ia supernovae SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE supernovae: general; supernovae: individual: SN 2000cx; supernovae: individual: SN 2013bh ID AUTOMATIC IMAGING TELESCOPE; HIGH-VELOCITY FEATURES; LOW-RESOLUTION; LEGACY SURVEY; LIGHT CURVES; WHITE-DWARF; SKY SURVEY; SPECTRA; 2011FE; STAR AB The Type Ia supernova (SN Ia) SN 2000cx was one of the most peculiar transients ever discovered, with a rise to maximum brightness typical of a SN Ia, but a slower decline and a higher photospheric temperature. 13 yr later SN 2013bh (also known as iPTF13abc), a near identical twin, was discovered and we obtained optical and near-infrared photometry and low-resolution optical spectroscopy from discovery until about 1 month past r-band maximum brightness. The spectra of both objects show iron-group elements [Co ii, Ni ii, Fe ii, Fe iii and high-velocity features (HVFs) of Ti ii], intermediate-mass elements (Si ii, Si iii and S ii) and separate normal velocity features (similar to 12 000 km s(-1)) and HVFs (similar to 24 000 km s(-1)) of Ca ii. Persistent absorption from Fe iii and Si iii, along with the colour evolution, implies high blackbody temperatures for SNe 2013bh and 2000cx (similar to 12 000 K). Both objects lack narrow Na i D absorption and exploded in the outskirts of their hosts, indicating that the SN environments were relatively free of interstellar or circumstellar material and may imply that the progenitors came from a relatively old and low-metallicity stellar population. Models of SN 2000cx, seemingly applicable to SN 2013bh, imply the production of up to similar to 1 M-circle dot of Ni-56 and (4.3-5.5) x 10(-3) M-circle dot of fast-moving Ca ejecta. C1 [Silverman, Jeffrey M.; Vinko, Jozsef; Wheeler, J. Craig; Marion, G. H.] Univ Texas Austin, Dept Astron, Austin, TX 78712 USA. [Vinko, Jozsef] Univ Szeged, Dept Opt & Quantum Elect, H-6720 Szeged, Hungary. [Kasliwal, Mansi M.] Observ Carnegie Inst Sci, Pasadena, CA 91101 USA. [Fox, Ori D.; Bloom, Joshua S.; Nugent, Peter E.; Shivvers, Isaac] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Cao, Yi; Perley, Daniel A.; Kulkarni, Shrinivas R.] CALTECH, Cahill Ctr Astrophys, Pasadena, CA 91125 USA. [Johansson, Joel; Amanullah, Rahman; Goobar, Ariel] Stockholm Univ, Oskar Klein Ctr, Dept Phys, AlbaNova, SE-10691 Stockholm, Sweden. [Tal, David; Arcavi, Iair; Gal-Yam, Avishay] Weizmann Inst Sci, Benoziyo Ctr Astrophys, IL-76100 Rehovot, Israel. [Laher, Russ] CALTECH, Spitzer Sci Ctr, Pasadena, CA 91125 USA. [Lee, William H.] Univ Nacl Autonoma Mexico, Inst Astron, Mexico City 04510, DF, Mexico. [Marion, G. H.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Nugent, Peter E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Silverman, JM (reprint author), Univ Texas Austin, Dept Astron, RLM 15308, Austin, TX 78712 USA. EM jsilverman@astro.as.utexas.edu OI Shivvers, Isaac/0000-0003-3373-8047 FU W. M. Keck Foundation; NASA [NNX09AH71G, NNX09AT02G, NNX10AI27G, NNX12AE66G]; CONACyT [INFR-2009-01-122785]; UNAM PAPIIT [IN113810]; UC MEXUS-CONACyT; Alfred P. Sloan Foundation; NSF; US Department of Energy Office of Science; NSF [AST-1302771, AST 11-09801, PHY-1066293]; Hungarian OTKA [NN 107637]; Hubble Fellowship; Carnegie-Princeton Fellowship; CDI from the National Science Foundation [0941742] FX We would like to thank M. Ganeshalingam, P. Kelly and E. Ofek for helpful discussions, J. Caldwell, S. Odewahn and S. Rostopchin for their assistance with some of the observations, as well as the PESSTO and CRTS collaborations for making some of their data on SN 2013bh publicly available. The HET is a joint project of the University of Texas at Austin, the Pennsylvania State University, Stanford University, Ludwig-Maximilians-Universitat Munchen and Georg-August-Universitat Gottingen. The HET is named in honour of its principal benefactors, William P. Hobby and Robert E. Eberly. The Marcario Low Resolution Spectrograph is named for Mike Marcario of High Lonesome Optics who fabricated several optics for the instrument but died before its completion. The LRS is a joint project of the HET partnership and the Instituto de Astronomia de la Universidad Nacional Autonoma de Mexico. Some of the data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California and the National Aeronautics and Space Administration (NASA); the observatory was made possible by the generous financial support of the W. M. Keck Foundation. The authors wish to recognize and acknowledge the very significant cultural role and reverence that the summit of Mauna Kea has always had within the indigenous Hawaiian community; we are most fortunate to have the opportunity to conduct observations from this mountain. This work is partially based on observations made with the Nordic Optical Telescope, operated on the island of La Palma jointly by Denmark, Finland, Iceland, Norway and Sweden, in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias. We thank the RATIR instrument team and the staff of the Observatorio Astronomico Nacional on Sierra San Pedro Martir. RATIR is a collaboration between the University of California, the Universidad Nacional Autonoma de Mexico, NASA Goddard Space Flight Center and Arizona State University, benefiting from the loan of an H2RG detector from Teledyne Scientific and Imaging. RATIR, the automation of the Harold L. Johnson Telescope of the Observatorio Astronomico Nacional on Sierra San Pedro Martir and the operation of both are funded by the partner institutions and through NASA grants NNX09AH71G, NNX09AT02G, NNX10AI27G and NNX12AE66G, CONACyT grants INFR-2009-01-122785, UNAM PAPIIT grant IN113810 and a UC MEXUS-CONACyT grant. The National Energy Research Scientific Computing Center, supported by the Office of Science of the US Department of Energy, provided staff, computational resources and data storage for this project. This research has made use of the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with NASA. Funding for SDSS-III has been provided by the Alfred P. Sloan Foundation, the Participating Institutions, the NSF and the US Department of Energy Office of Science. The SDSS-III web site is http://www.sdss3.org/. JMS is supported by an NSF Astronomy and Astrophysics Postdoctoral Fellowship under award AST-1302771. JV is supported by Hungarian OTKA Grant NN 107637. MMK acknowledges generous support from the Hubble Fellowship and Carnegie-Princeton Fellowship. JCW's supernova group at UT Austin is supported by NSF Grant AST 11-09801. Some work on this paper by JCW was done in the hospitable clime of the Aspen Center for Physics that is supported by NSF Grant PHY-1066293.; JSB acknowledges the generous support of a CDI grant (#0941742) from the National Science Foundation. NR 76 TC 7 Z9 7 U1 0 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD DEC PY 2013 VL 436 IS 2 BP 1225 EP 1237 DI 10.1093/mnras/stt1647 PG 13 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 258LP UT WOS:000327461100024 ER PT J AU Horesh, A Stockdale, C Fox, DB Frail, DA Carpenter, J Kulkarni, SR Ofek, EO Gal-Yam, A Kasliwal, MM Arcavi, I Quimby, R Cenko, SB Nugent, PE Bloom, JS Law, NM Poznanski, D Gorbikov, E Polishook, D Yaron, O Ryder, S Weiler, KW Bauer, F Van Dyk, SD Immler, S Panagia, N Pooley, D Kassim, N AF Horesh, Assaf Stockdale, Christopher Fox, Derek B. Frail, Dale A. Carpenter, John Kulkarni, S. R. Ofek, Eran O. Gal-Yam, Avishay Kasliwal, Mansi M. Arcavi, Iair Quimby, Robert Cenko, S. Bradley Nugent, Peter E. Bloom, Joshua S. Law, Nicholas M. Poznanski, Dovi Gorbikov, Evgeny Polishook, David Yaron, Ofer Ryder, Stuart Weiler, Kurt W. Bauer, Franz Van Dyk, Schuyler D. Immler, Stefan Panagia, Nino Pooley, Dave Kassim, Namir TI An early and comprehensive millimetre and centimetre wave and X-ray study of SN 2011dh: a non-equipartition blast wave expanding into a massive stellar wind SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE supernovae: general; supernovae: individual: SN 2011dh; radio continuum: general; X-rays: general ID IIB SUPERNOVA 2011DH; RADIO-EMISSION; 1993J; PROGENITOR; ABSORPTION AB Only a handful of supernovae (SNe) have been studied in multiwavelengths from the radio to X-rays, starting a few days after the explosion. The early detection and classification of the nearby Type IIb SN 2011dh/PTF 11eon in M51 provides a unique opportunity to conduct such observations. We present detailed data obtained at one of the youngest phase ever of a core-collapse SN (days 3-12 after the explosion) in the radio, millimetre and X-rays; when combined with optical data, this allows us to explore the early evolution of the SN blast wave and its surroundings. Our analysis shows that the expanding SN shock wave does not exhibit equipartition (epsilon(e)/epsilon(B) similar to 1000), and is expanding into circumstellar material that is consistent with a density profile falling like R-2. Within modelling uncertainties we find an average velocity of the fast parts of the ejecta of 15 000 +/- 1800 km s(-1), contrary to previous analysis. This velocity places SN 2011dh in an intermediate blast wave regime between the previously defined compact and extended SN Type IIb subtypes. Our results highlight the importance of early (similar to 1 d) high-frequency observations of future events. Moreover, we show the importance of combined radio/X-ray observations for determining the microphysics ratio epsilon(e)/epsilon(B). C1 [Horesh, Assaf; Carpenter, John; Kulkarni, S. R.; Kasliwal, Mansi M.] CALTECH, Cahill Ctr Astrophys, Pasadena, CA 91125 USA. [Stockdale, Christopher] Marquette Univ, Dept Phys, Milwaukee, WI 53201 USA. [Stockdale, Christopher] Univ Oklahoma, Homer L Dodge Dept Phys & Astron, Norman, OK 73019 USA. [Fox, Derek B.] Penn State Univ, Eberly Coll Sci, University Pk, PA 16802 USA. [Frail, Dale A.] Natl Radio Astron Observ, Socorro, NM 87801 USA. [Ofek, Eran O.; Gal-Yam, Avishay; Arcavi, Iair; Polishook, David; Yaron, Ofer] Weizmann Inst Sci, Benoziyo Ctr Astrophys, Fac Phys, IL-76100 Rehovot, Israel. [Kasliwal, Mansi M.] Carnegie Inst Sci, Pasadena, CA 91101 USA. [Quimby, Robert] Univ Tokyo, IPMU, Kashiwa, Chiba, Japan. [Cenko, S. Bradley; Nugent, Peter E.; Bloom, Joshua S.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Nugent, Peter E.; Bloom, Joshua S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Cosmol Ctr, Berkeley, CA 94720 USA. [Law, Nicholas M.] Univ Toronto, Dunlap Inst Astron & Astrophys, Toronto, ON M5S 3H4, Canada. [Poznanski, Dovi; Gorbikov, Evgeny] Tel Aviv Univ, Sch Phys & Astron, IL-69978 Tel Aviv, Israel. [Polishook, David] MIT, Dept Earth Atmospher & Planetary Sci, Cambridge, MA 02139 USA. [Ryder, Stuart] Australian Astron Observ, N Ryde, NSW 1670, Australia. [Weiler, Kurt W.] Computat Phys Inc, Springfield, VA 22151 USA. [Bauer, Franz] Pontificia Univ Catolica Chile, Fac Fis, Inst Astrofis, Santiago 22, Chile. [Bauer, Franz] Space Sci Inst, Boulder, CO 80301 USA. [Van Dyk, Schuyler D.] CALTECH, Spitzer Sci Ctr, Pasadena, CA 91125 USA. [Immler, Stefan] NASA, Goddard Space Flight Ctr, Astrophys Sci Div, Greenbelt, MD 20771 USA. [Immler, Stefan] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Immler, Stefan] NASA, Goddard Space Flight Ctr, Ctr Res & Explorat Space Sci & Technol, Greenbelt, MD 20771 USA. [Panagia, Nino] Space Telescope Sci Inst, Baltimore, MD 21218 USA. [Panagia, Nino] Osserv Astrofis Catania, INAFCT, I-95123 Catania, Italy. [Panagia, Nino] Supernova Ltd, Virgin Gorda, British Virgin, W Ind Assoc St. [Pooley, Dave] Univ Texas Austin, Dept Astron, Austin, TX 78712 USA. [Kassim, Namir] Naval Res Lab, Washington, DC 20375 USA. RP Horesh, A (reprint author), CALTECH, Cahill Ctr Astrophys, Pasadena, CA 91125 USA. EM assafh@astro.caltech.edu RI Horesh, Assaf/O-9873-2016; OI Horesh, Assaf/0000-0002-5936-1156; Van Dyk, Schuyler/0000-0001-9038-9950 FU National Science Foundation; CARMA partner universities; NSF [AST-0908886, AST-1211916]; NASA; Israeli Science Foundation; BSF; NASA Wisconsin Space Grant Consortium; CONICYT, Chile [FONDECYT 1101024, FONDAPCATA 15010003]; Programa de Financiamiento Basal; Iniciativa Cientifica Milenio through the Millennium Center for Supernova Science [P10-064-F]; Chandra X-ray Center [SAO GO9-0086D, GO0-11095A]; Hubble Fellowship; Carnegie-Princeton Fellowship; STScI-DDRF; Office of Naval Research; Gary & Cynthia Bengier; Richard & Rhoda Goldman Fund; Sylvia & Jim Katzman Foundation; Christopher R. Redlich Fund; TABASGO Foundation FX We thank the EVLA and CARMA staff for promptly scheduling this target of opportunity. The National Radio Astronomy Observatory is a facility of the National Science Foundation operated under cooperative agreement by Associated Universities, Inc. Support for CARMA construction was derived from the Gordon and Betty Moore Foundation, the Kenneth T. and Eileen L. Norris Foundation, the James S. McDonnell Foundation, the Associates of the California Institute of Technology, the University of Chicago, the states of California, Illinois and Maryland, and the National Science Foundation. Ongoing CARMA development and operations are supported by the National Science Foundation under a cooperative agreement, and by the CARMA partner universities. This work made use of data supplied by the UK SSDC. PTF is a fully automated, wide-field survey aimed at a systematic exploration of explosions and variable phenomena in optical wavelengths. The participating institutions are Caltech, Columbia University, Weizmann Institute of Science, Lawrence Berkeley Laboratory, Oxford and University of California at Berkeley. The programme is centred on a 12K x 8K, 7.8 deg2 CCD array (CFH12K) re-engineered for the 1.2-m Oschin Telescope at the Palomar Observatory by Caltech Optical Observatories. Photometric follow-up is undertaken by the automated Palomar 1.5-m telescope. Research at Caltech is supported by grants from NSF and NASA. The Weizmann PTF partnership is supported in part by the Israeli Science Foundation via grants to AG. The Weizmann-Caltech collaboration is supported by a grant from the BSF to AG and SRK. AG further acknowledges the Lord Sieff of Brimpton Foundation. CS is supported by the NASA Wisconsin Space Grant Consortium. FB acknowledges support from CONICYT, Chile, under grants FONDECYT 1101024 and FONDAPCATA 15010003, Programa de Financiamiento Basal, the Iniciativa Cientifica Milenio through the Millennium Center for Supernova Science grant P10-064-F, and Chandra X-ray Center grants SAO GO9-0086D and GO0-11095A. MMK acknowledges support from the Hubble Fellowship and the Carnegie-Princeton Fellowship. NP acknowledges partial support by STScI-DDRF grant D0001.82435. Research at the Naval Research Laboratory is supported by funding from the Office of Naval Research. SBC acknowledges generous financial assistance from Gary & Cynthia Bengier, the Richard & Rhoda Goldman Fund, the Sylvia & Jim Katzman Foundation, the Christopher R. Redlich Fund, the TABASGO Foundation, and NSF grants AST-0908886 and AST-1211916. We thank the anonymous referee for his constructive comments. NR 30 TC 21 Z9 21 U1 0 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 DEC PY 2013 VL 436 IS 2 BP 1258 EP 1267 DI 10.1093/mnras/stt1645 PG 10 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 258LP UT WOS:000327461100027 ER PT J AU de Souza, RS Ishida, EEO Johnson, JL Whalen, DJ Mesinger, A AF de Souza, R. S. Ishida, E. E. O. Johnson, J. L. Whalen, D. J. Mesinger, A. TI Detectability of the first cosmic explosions SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE supernovae: general; stars: Population III; infrared: general ID PAIR-INSTABILITY SUPERNOVAE; METAL-POOR STARS; GAMMA-RAY BURSTS; WEBB-SPACE-TELESCOPE; POPULATION III STARS; HIGH-REDSHIFT; PRIMORDIAL STARS; EARLY UNIVERSE; FORMATION HISTORY; MASSIVE STARS AB We present a fully self-consistent simulation of a synthetic survey of the furthermost cosmic explosions. The appearance of the first generation of stars (Population III) in the Universe represents a critical point during cosmic evolution, signalling the end of the dark ages, a period of absence of light sources. Despite their importance, there is no confirmed detection of Population III stars so far. A fraction of these primordial stars are expected to die as pair-instability supernovae (PISNe), and should be bright enough to be observed up to a few hundred million years after the big bang. While the quest for Population III stars continues, detailed theoretical models and computer simulations serve as a testbed for their observability. With the upcoming near-infrared missions, estimates of the feasibility of detecting PISNe are not only timely but imperative. To address this problem, we combine state-of-the-art cosmological and radiative simulations into a complete and self-consistent framework, which includes detailed features of the observational process. We show that a dedicated observational strategy using less than or similar to 8 per cent of the total allocation time of the James Webb Space Telescope mission can provide us with up to similar to 9-15 detectable PISNe per year. C1 [de Souza, R. S.] Korea Astron & Space Sci Inst, Taejon 305348, South Korea. [Ishida, E. E. O.] Univ Sao Paulo, IAG, BR-05508900 Sao Paulo, Brazil. [Johnson, J. L.; Whalen, D. J.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Johnson, J. L.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [Whalen, D. J.] Heidelberg Univ, Zentrum Astron, Inst Theoret Astrophys, D-69120 Heidelberg, Germany. [Mesinger, A.] Scuola Normale Super Pisa, I-56126 Pisa, Italy. RP de Souza, RS (reprint author), Korea Astron & Space Sci Inst, Taejon 305348, South Korea. EM rafael.2706@gmail.com RI de Souza, Rafael/C-8615-2013 OI Ishida, Emille/0000-0002-0406-076X; de Souza, Rafael/0000-0001-7207-4584 FU Baden-Wurttemberg-Stiftung by programme Internationale Spitzenforschung II [P- LS-SPII/18]; Brazilian agency FAPESP [2011/09525-3] FX We thank Andrea Ferrara and Naoki Yoshida for their careful revision of this manuscript. We thank Rick Kessler for valuable help in dealing with SNANA. We also thank G. Lima Neto for constructive suggestions and L. Sodre Jr, for the encouragement in the early stages of this project. Finally, we thank A. Jendreieck, A. Sodero, C. Boyadjian, F. Fleming and M. Pereira for useful comments. DJW acknowledges support from the Baden-Wurttemberg-Stiftung by contract research via the programme Internationale Spitzenforschung II (grant P- LS-SPII/18). EEOI thanks the Brazilian agency FAPESP (2011/09525-3) for financial support. RSS and EEOI thank the Max Planck Institute for Astrophysics for hospitality during the development of this work. NR 89 TC 19 Z9 19 U1 0 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD DEC PY 2013 VL 436 IS 2 BP 1555 EP 1563 DI 10.1093/mnras/stt1680 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 258LP UT WOS:000327461100051 ER PT J AU Zhao, GB Saito, S Percival, WJ Ross, AJ Montesano, F Viel, M Schneider, DP Manera, M Miralda-Escude, J Palanque-Delabrouille, N Ross, NP Samushia, L Sanchez, AG Swanson, MEC Thomas, D Tojeiro, R Yeche, C York, DG AF Zhao, Gong-Bo Saito, Shun Percival, Will J. Ross, Ashley J. Montesano, Francesco Viel, Matteo Schneider, Donald P. Manera, Marc Miralda-Escude, Jordi Palanque-Delabrouille, Nathalie Ross, Nicholas P. Samushia, Lado Sanchez, Ariel G. Swanson, Molly E. C. Thomas, Daniel Tojeiro, Rita Yeche, Christophe York, Donald G. TI The clustering of galaxies in the SDSS-III Baryon Oscillation Spectroscopic Survey: weighing the neutrino mass using the galaxy power spectrum of the CMASS sample SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE cosmological parameters; large-scale structure of Universe ID DIGITAL SKY SURVEY; PROBE WMAP OBSERVATIONS; OBSERVATIONS COSMOLOGICAL INTERPRETATION; PHOTOMETRIC LUMINOUS GALAXIES; DARK-ENERGY CONSTRAINTS; SOUTH-POLE TELESCOPE; ACOUSTIC-OSCILLATIONS; DATA RELEASE; REDSHIFT-SPACE; NONLINEAR EVOLUTION AB We measure the sum of the neutrino particle masses using the three-dimensional galaxy power spectrum of the Sloan Digital Sky Survey III (SDSS-III) Baryon Oscillation Spectroscopic Survey Data Release 9 the constant MASS (CMASS) galaxy sample. Combined with the cosmic microwave background, supernova and additional baryonic acoustic oscillation data, we find upper 95 per cent confidence limits (CL) of the neutrino mass Sigma m(nu) < 0.340 eV within a flat Lambda cold dark matter (Lambda CDM) background, and Sigma m(nu) < 0.821 eV, assuming a more general background cosmological model. The number of neutrino species is measured to be N-eff = 4.308 +/- 0.794 and 4.032(-0.894)(+0.870) for these two cases, respectively. We study and quantify the effect of several factors on the neutrino measurements, including the galaxy power spectrum bias model, the effect of redshift-space distortion, the cut-off scale of the power spectrum and the choice of additional data. The impact of neutrinos with unknown masses on other cosmological parameter measurements is investigated. The fractional matter density and the Hubble parameter are measured to be Omega(M) = 0.2796 +/- 0.0097, H-0 = 69.72(-0.91)(+0.90) km s(-1) Mpc(-1) (flat ACDM) and Omega(M) = 0.2798(-0.0136)(+0.0132) km s(-1) Mpc(-1) (more general background model). Based on a Chevallier-Polarski-Linder parametrization of the equation-of-state w of dark energy, we find that w = -1 is consistent with observations, even allowing for neutrinos. Similarly, the curvature (K) and the running of the spectral index alpha(s) are both consistent with zero. The tensor-to-scalar ratio is constrained down to r < 0.198 (95 per cent CL, flat Lambda CDM) and r < 0.440 (95 per cent CL, more general background model). C1 [Zhao, Gong-Bo; Percival, Will J.; Ross, Ashley J.; Manera, Marc; Samushia, Lado; Thomas, Daniel; Tojeiro, Rita] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England. [Saito, Shun] Chinese Acad Sci, Natl Astron Observatories, Beijing 100012, Peoples R China. [Zhao, Gong-Bo] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Saito, Shun; Ross, Nicholas P.] Lawrence Berkeley Natl Lab, Berkeley, CA 92420 USA. [Montesano, Francesco; Sanchez, Ariel G.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [Viel, Matteo] INAF Osservatorio Astron Trieste, I-34131 Trieste, Italy. [Viel, Matteo] Natl Inst Nucl Phys, Ist Nazl Fis Nucl, I-34127 Trieste, Italy. [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. [Miralda-Escude, Jordi] Inst Catalana Rec & Estudis Avancats, Barcelona 08010, Catalonia, Spain. [Miralda-Escude, Jordi] Univ Barcelona IEEC, Inst Ciencies Cosmos, Barcelona 08028, Catalonia, Spain. [Palanque-Delabrouille, Nathalie; Yeche, Christophe] CEA, IRFU, Ctr Saclay, F-91191 Gif Sur Yvette, France. [Samushia, Lado] Ilia State Univ, Natl Abastumani Astrophys Observ, GE-1060 Tbilisi, Rep of Georgia. [Swanson, Molly E. C.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [York, Donald G.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [York, Donald G.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA. RP Zhao, GB (reprint author), Univ Portsmouth, Inst Cosmol & Gravitat, Dennis Sciama Bldg, Portsmouth PO1 3FX, Hants, England. EM gong-bo.zhao@port.ac.uk OI Miralda-Escude, Jordi/0000-0002-2316-8370; Viel, Matteo/0000-0002-2642-5707 FU Alfred P. Sloan Foundation; National Science Foundation; U.S. Department of Energy Office of Science; ERC-StG cosmoIGM; University of Arizona; Brookhaven National Laboratory; University of Cambridge; Carnegie Mellon University; University of Florida; Harvard University; Instituto de Astrofisica de Canarias; 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; University of Tokyo; University of Utah; Vanderbilt University; University of Virginia; University of Washington; Yale University FX We thank Uros Seljak, Kyle Story, Licia Verde and Yvonne Wong for discussions.; 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 website is http://www.sdss3.org/.; MV is supported by the ERC-StG cosmoIGM.; 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 117 TC 51 Z9 51 U1 1 U2 3 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 DEC PY 2013 VL 436 IS 3 BP 2038 EP 2053 DI 10.1093/mnras/stt1710 PG 16 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 259PY UT WOS:000327540000010 ER PT J AU Murphy, SJ Pigulski, A Kurtz, DW Suarez, JC Handler, G Balona, LA Smalley, B Uytterhoeven, K Szabo, R Thygesen, AO Elkin, V Breger, M Grigahcene, A Guzik, JA Nemec, JM Southworth, J AF Murphy, S. J. Pigulski, A. Kurtz, D. W. Suarez, J. C. Handler, G. Balona, L. A. Smalley, B. Uytterhoeven, K. Szabo, R. Thygesen, A. O. Elkin, V. Breger, M. Grigahcene, A. Guzik, J. A. Nemec, J. M. Southworth, J. TI Asteroseismology of KIC 11754974: a high-amplitude SX Phe pulsator in a 343-d binary system (vol 432, pg 2284, 2013) SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Correction DE errata; addenda; asteroseismology; stars: individual: KIC 11754974; Stars: oscillations; stars: Population II; stars: variables: delta Scuti C1 [Murphy, S. J.; Kurtz, D. W.; Elkin, V.] Univ Cent Lancashire, Jeremiah Horrocks Inst, Preston PR1 2HE, Lancs, England. [Murphy, S. J.] Univ Porto, Fac Ciencias, Ctr Astrofis, P-4150762 Oporto, Portugal. [Pigulski, A.] Univ Wroclaw, Inst Astron, PL-51622 Wroclaw, Poland. [Suarez, J. C.] Inst Astrofis Andalucia, E-18008 Granada, Spain. [Handler, G.] Nicolaus Copernicus Astron Ctr, PL-00716 Warsaw, Poland. [Balona, L. A.] S African Astron Observ, ZA-7935 Cape Town, South Africa. [Smalley, B.; Southworth, J.] Keele Univ, Astrophys Grp, Keele ST5 5BG, Staffs, England. [Uytterhoeven, K.] Inst Astrofis Canarias, E-38200 Tenerife, Spain. [Uytterhoeven, K.] Univ La Laguna, Dept Astrofis, E-38206 Tenerife, Spain. [Szabo, R.] Konkoly Observ Budapest, HAS, Res Ctr Astron & Earth Sci, H-1121 Budapest, Hungary. [Thygesen, A. O.] Heidelberg Univ, Zent Astron, D-69117 Heidelberg, Germany. [Thygesen, A. O.] Nord Opt Telescope, E-38700 Santa Cruz de La Palma, CA, Spain. [Breger, M.] Univ Vienna, Inst Astron, A-1180 Vienna, Austria. [Breger, M.] Univ Texas Austin, Dept Astron, Austin, TX 78712 USA. [Guzik, J. A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Nemec, J. M.] Camosun Coll, Dept Phys & Astron, Victoria, BC V8P 5J2, Canada. RP Murphy, SJ (reprint author), Univ Cent Lancashire, Jeremiah Horrocks Inst, Preston PR1 2HE, Lancs, England. EM smurphy6@uclan.ac.uk RI Suarez, Juan Carlos/C-1015-2009 OI Suarez, Juan Carlos/0000-0003-3649-8384 NR 1 TC 1 Z9 1 U1 0 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD DEC PY 2013 VL 436 IS 3 BP 2877 EP 2877 DI 10.1093/mnras/stt1749 PG 1 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 259PY UT WOS:000327540000075 ER PT J AU Casalongue, HS Kaya, S Viswanathan, V Miller, DJ Friebel, D Hansen, HA Norskov, JK Nilsson, A Ogasawara, H AF Casalongue, Hernan Sanchez Kaya, Sarp Viswanathan, Venkatasubramanian Miller, Daniel J. Friebel, Daniel Hansen, Heine A. Norskov, Jens K. Nilsson, Anders Ogasawara, Hirohito TI Direct observation of the oxygenated species during oxygen reduction on a platinum fuel cell cathode SO NATURE COMMUNICATIONS LA English DT Article ID X-RAY PHOTOELECTRON; SPECTROSCOPY; ELECTROCATALYSTS; SURFACES; METAL; WATER; OXIDATION; CATALYSTS; KINETICS; PT(111) AB The performance of polymer electrolyte membrane fuel cells is limited by the reduction at the cathode of various oxygenated intermediates in the four-electron pathway of the oxygen reduction reaction. Here we use ambient pressure X-ray photoelectron spectroscopy, and directly probe the correlation between the adsorbed species on the surface and the electrochemical potential. We demonstrate that, during the oxygen reduction reaction, hydroxyl intermediates on the cathode surface occur in several configurations with significantly different structures and reactivities. In particular, we find that near the open-circuit potential, non-hydrated hydroxyl is the dominant surface species. On the basis of density functional theory calculations, we show that the removal of hydration enhances the reactivity of oxygen species. Tuning the hydration of hydroxyl near the triple phase boundary will be crucial for designing more active fuel cell cathodes. C1 [Casalongue, Hernan Sanchez; Kaya, Sarp; Viswanathan, Venkatasubramanian; Miller, Daniel J.; Friebel, Daniel; Hansen, Heine A.; Norskov, Jens K.; Nilsson, Anders; Ogasawara, Hirohito] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, Menlo Pk, CA 94025 USA. [Casalongue, Hernan Sanchez; Kaya, Sarp; Friebel, Daniel; Nilsson, Anders] LBNL, Joint Ctr Artificial Photosynth JCAP Energy Innov, Berkeley, CA 94720 USA. [Viswanathan, Venkatasubramanian; Hansen, Heine A.; Norskov, Jens K.] Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 95305 USA. [Nilsson, Anders; Ogasawara, Hirohito] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource SSRL, Stanford, CA 94025 USA. RP Ogasawara, H (reprint author), SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, 2575 Sand Hill Rd, Menlo Pk, CA 94025 USA. EM hirohito@slac.stanford.edu RI Hansen, Heine/G-3044-2013; Nilsson, Anders/E-1943-2011; Kaya, Sarp/C-4001-2008; Ogasawara, Hirohito/D-2105-2009; Norskov, Jens/D-2539-2017; OI Hansen, Heine/0000-0001-7551-9470; Nilsson, Anders/0000-0003-1968-8696; Kaya, Sarp/0000-0002-2591-5843; Ogasawara, Hirohito/0000-0001-5338-1079; Norskov, Jens/0000-0002-4427-7728; Viswanathan, Venkatasubramanian/0000-0003-1060-5495 FU Joint Center for Artificial Photosynthesis Award [DE-SC0004993]; Precursory Research for Embryonic Science and Technology (PRESTO), Japan Science and Technology Agency (JST) FX The experimental work was supported by the Joint Center for Artificial Photosynthesis Award number DE-SC0004993 and the theoretical work by the US Department of Energy, Basic Energy Science through the SUNCAT Center for Interface Science and Catalysis. H.O. gratefully acknowledges the support from Precursory Research for Embryonic Science and Technology (PRESTO), Japan Science and Technology Agency (JST). Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a division of SLAC National Accelerator Laboratory and an Office of Science user facility operated by Stanford University for the US Department of Energy. We appreciate comments and valuable discussions with Ib Chorkendorff and Lars G. M. Pettersson. NR 33 TC 70 Z9 70 U1 16 U2 181 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC PY 2013 VL 4 AR 2817 DI 10.1038/ncomms3817 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 285KM UT WOS:000329392900001 ER PT J AU Estrader, M Lopez-Ortega, A Estrade, S Golosovsky, IV Salazar-Alvarez, G Vasilakaki, M Trohidou, KN Varela, M Stanley, DC Sinko, M Pechan, MJ Keavney, DJ Peiro, F Surinach, S Baro, MD Nogues, J AF Estrader, M. Lopez-Ortega, A. Estrade, S. Golosovsky, I. V. Salazar-Alvarez, G. Vasilakaki, M. Trohidou, K. N. Varela, M. Stanley, D. C. Sinko, M. Pechan, M. J. Keavney, D. J. Peiro, F. Surinach, S. Baro, M. D. Nogues, J. TI Robust antiferromagnetic coupling in hard-soft bi-magnetic core/shell nanoparticles SO NATURE COMMUNICATIONS LA English DT Article ID EXCHANGE-BIAS; SHELL NANOPARTICLES; CORE; NANOSTRUCTURES; SUPERLATTICES; INTERFACES; BILAYERS; OXIDES; MEMORY; FIELD AB The growing miniaturization demand of magnetic devices is fuelling the recent interest in bi-magnetic nanoparticles as ultimate small components. One of the main goals has been to reproduce practical magnetic properties observed so far in layered systems. In this context, although useful effects such as exchange bias or spring magnets have been demonstrated in core/shell nanoparticles, other interesting key properties for devices remain elusive. Here we show a robust antiferromagnetic (AFM) coupling in core/shell nanoparticles which, in turn, leads to the foremost elucidation of positive exchange bias in bi-magnetic hard-soft systems and the remarkable regulation of the resonance field and amplitude. The AFM coupling in iron oxide-manganese oxide based, soft/hard and hard/soft, core/shell nanoparticles is demonstrated by magnetometry, ferromagnetic resonance and X-ray magnetic circular dichroism. Monte Carlo simulations prove the consistency of the AFM coupling. This unique coupling could give rise to more advanced applications of bi-magnetic core/shell nanoparticles. C1 [Estrader, M.; Lopez-Ortega, A.; Nogues, J.] ICN2 Inst Catala Nanociencia & Nanotecnol, E-08193 Barcelona, Spain. [Estrader, M.] Univ Barcelona, Dept Quim Inorgan, E-08028 Barcelona, Spain. [Lopez-Ortega, A.] Univ Florence, INSTM, I-50019 Florence, Italy. [Lopez-Ortega, A.] Univ Florence, Dipartimento Chim U Schiff, I-50019 Florence, Italy. [Estrade, S.; Peiro, F.] Univ Barcelona, Dept Elect, LENS MIND IN2UB, E-08028 Barcelona, Spain. [Estrade, S.] Univ Barcelona, TEM MAT, SCT, E-08028 Barcelona, Spain. [Golosovsky, I. V.] St Petersburg Nucl Phys Inst, St Petersburg 188300, Russia. [Golosovsky, I. V.] RAS, AF Ioffe Physicotech Inst, St Petersburg 194021, Russia. [Salazar-Alvarez, G.] Stockholm Univ, Arrhenius Lab, Dept Mat & Environm Chem, S-10691 Stockholm, Sweden. [Vasilakaki, M.; Trohidou, K. N.] NCSR Demokritos, Dept Mat Sci, IAMPPMN, Athens, Greece. [Varela, M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Varela, M.] Univ Complutense Madrid, Dept Fis Aplicada 3, E-28040 Madrid, Spain. [Varela, M.] Univ Complutense Madrid, Inst Pluridisciplinar, E-28040 Madrid, Spain. [Stanley, D. C.; Sinko, M.; Pechan, M. J.] Miami Univ, Dept Phys, Oxford, OH 45056 USA. [Keavney, D. J.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Surinach, S.; Baro, M. D.; Nogues, J.] Univ Autonoma Barcelona, Dept Fis, E-08193 Barcelona, Spain. [Nogues, J.] Inst Catalana Recerca & Estudis Avancats, E-08010 Barcelona, Spain. RP Estrader, M (reprint author), ICN2 Inst Catala Nanociencia & Nanotecnol, Campus UAB, E-08193 Barcelona, Spain. EM martaestrader@gmail.com; lopezortega.alberto@gmail.com RI Vasilakaki, Marianna/R-5308-2016; Salazar-Alvarez, German/A-4802-2009; Nogues, Josep/D-7791-2012; Varela, Maria/E-2472-2014; Baro, Maria Dolors/A-2096-2009; Surinach, Santiago/A-1749-2009; Varela, Maria/H-2648-2012; Lopez-Ortega, Alberto/A-7140-2015; Peiro, Francesca/N-4436-2014; Estrade, Sonia/F-9494-2016 OI Vasilakaki, Marianna/0000-0003-1832-7549; Salazar-Alvarez, German/0000-0002-0671-435X; Nogues, Josep/0000-0003-4616-1371; Varela, Maria/0000-0002-6582-7004; Baro, Maria Dolors/0000-0002-8636-1063; Surinach, Santiago/0000-0001-8125-0594; Lopez-Ortega, Alberto/0000-0003-3440-4444; Peiro, Francesca/0000-0002-5697-0554; Estrade, Sonia/0000-0002-3340-877X FU Generalitat de Catalunya [2009-SGR-1292, 2009-SGR-35, 2010 PIV 00096]; Spanish Ministry of Science and Innovation (MICINN) [MAT2010-20616-C02, MAT2011-27380-C02-01, MAT2010-16407, CSD2009-00013]; ONDA of the European Union [FP7-PEOPLE-2009-IRSES-247518]; Russian grant [RFBR-13-02-00121, 14.B25.31.0025]; U.S. Department of Energy [DE-FG02-86ER45281]; Knut and Alice Wallenberg Foundation [3DEM-NATUR]; ICREA Academia award; Spanish Ministry of Science and Innovation through the Juan de la Cierva Program; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; US Department of Energy (DOE), Basic Energy Sciences (BES), Materials Sciences and Engineering Division; ORNL's Shared Research Equipment (ShaRE) User Program; DOE-BES; STEMOX [739239]; HSF-EU program ARISTEIA [COMANA/22]; US Department of Energy, Basic Energy Sciences and Experimental Condensed Matter Physics FX This work is supported by the 2009-SGR-1292 and 2009-SGR-35 projects of the Generalitat de Catalunya, by the MAT2010-20616-C02, MAT2011-27380-C02-01, MAT2010-16407 and CSD2009-00013 projects of the Spanish Ministry of Science and Innovation (MICINN), the ONDA project (No. FP7-PEOPLE-2009-IRSES-247518) of the European Union, the Russian grant RFBR-13-02-00121 and 14.B25.31.0025 and the U.S. Department of Energy Grant (no. DE-FG02-86ER45281). G. S.-A. was partially supported by the Knut and Alice Wallenberg Foundation (Project: 3DEM-NATUR). I. V. G. thanks the Generalitat de Catalunya for his sabbatical fellowship (2010 PIV 00096). M. D. B. was partially supported by an ICREA Academia award. M. E. acknowledges the Spanish Ministry of Science and Innovation through the Juan de la Cierva Program. We also acknowledge the European Synchrotron Radiation Facility (ESRF, Grenoble, France) for the provision of synchrotron beam time. Use of the Advanced Photon Source was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. Research at ORNL (M. V.) supported by the US Department of Energy (DOE), Basic Energy Sciences (BES), Materials Sciences and Engineering Division, and through a user project supported by ORNL's Shared Research Equipment (ShaRE) User Program, which is also sponsored by DOE-BES. Travel support from the Fundacion Caja Madrid and ERC Starting Investigator Grant STEMOX 739239 is acknowledged. Research at NCSR 'D' was supported by the HSF-EU program ARISTEIA, grant COMANA/22. Research at Department of Physics at Miami University was supported by the US Department of Energy, Basic Energy Sciences and Experimental Condensed Matter Physics. NR 39 TC 51 Z9 51 U1 10 U2 101 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC PY 2013 VL 4 AR 2960 DI 10.1038/ncomms3960 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 285MG UT WOS:000329397500002 PM 24343382 ER PT J AU McDaniel, H Fuke, N Makarov, NS Pietryga, JM Klimov, VI AF McDaniel, Hunter Fuke, Nobuhiro Makarov, Nikolay S. Pietryga, Jeffrey M. Klimov, Victor I. TI An integrated approach to realizing high-performance liquid-junction quantum dot sensitized solar cells SO NATURE COMMUNICATIONS LA English DT Article ID SEMICONDUCTOR NANOCRYSTALS; ELECTRON INJECTION; TIO2 ELECTRODES; ABSORPTION-SPECTROSCOPY; SIZED CDS; EFFICIENCY; PHOTOVOLTAICS; METHANOL; FILMS; PHOTOCURRENT AB Solution-processed semiconductor quantum dot solar cells offer a path towards both reduced fabrication cost and higher efficiency enabled by novel processes such as hot-electron extraction and carrier multiplication. Here we use a new class of low-cost, low-toxicity CuInSexS2-x quantum dots to demonstrate sensitized solar cells with certified efficiencies exceeding 5%. Among other material and device design improvements studied, use of a methanol-based polysulfide electrolyte results in a particularly dramatic enhancement in photocurrent and reduced series resistance. Despite the high vapour pressure of methanol, the solar cells are stable for months under ambient conditions, which is much longer than any previously reported quantum dot sensitized solar cell. This study demonstrates the large potential of CuInSexS2-x quantum dots as active materials for the realization of low-cost, robust and efficient photovoltaics as well as a platform for investigating various advanced concepts derived from the unique physics of the nanoscale size regime. C1 [McDaniel, Hunter; Makarov, Nikolay S.; Pietryga, Jeffrey M.; Klimov, Victor I.] Los Alamos Natl Lab, Ctr Adv Solar Photophys, Los Alamos, NM 87545 USA. [Fuke, Nobuhiro] Sharp Co Ltd, Corp Res & Dev Grp, Mat & Energy Technol Labs, Katsuragi, Nara 6392198, Japan. RP McDaniel, H (reprint author), Los Alamos Natl Lab, Ctr Adv Solar Photophys, POB 1663, Los Alamos, NM 87545 USA. EM hunter@lanl.gov; klimov@lanl.gov OI Klimov, Victor/0000-0003-1158-3179 FU Center for Advanced Solar Photophysics, an Energy Frontier Research Center (EFRC); US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences; Sharp Corporation under the Sharp-Los Alamos National Laboratory CRADA [LA11C10656 PTS-001] FX H. M., N.S.M., J.M.P. and V. I. K. acknowledge the support of the Center for Advanced Solar Photophysics, an Energy Frontier Research Center (EFRC) funded by the US Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences. N.F. was supported by Sharp Corporation under the Sharp-Los Alamos National Laboratory CRADA LA11C10656 PTS-001. The simulated sunlight current-voltage, SEM and EDX measurements were performed at the Center for Integrated Nanotechnologies, an Office of Science User Facility operated for the DOE Office of Science. We thank P. E. Heil for insightful discussions on reducing contact resistances. We thank A. Koposov for assistance with characterization of devices under continuous illumination. We thank K. Emery, P. Ciszek and the rest of the PV Characterization Team at NREL for performing the certifications. NR 49 TC 89 Z9 91 U1 7 U2 93 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC PY 2013 VL 4 AR 2887 DI 10.1038/ncomms3887 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 285LT UT WOS:000329396200005 PM 24322379 ER PT J AU Neupane, M Alidoust, N Xu, SY Kondo, T Ishida, Y Kim, DJ Liu, C Belopolski, I Jo, YJ Chang, TR Jeng, HT Durakiewicz, T Balicas, L Lin, H Bansil, A Shin, S Fisk, Z Hasan, MZ AF Neupane, M. Alidoust, N. Xu, S. -Y. Kondo, T. Ishida, Y. Kim, D. J. Liu, Chang Belopolski, I. Jo, Y. J. Chang, T. -R. Jeng, H. -T. Durakiewicz, T. Balicas, L. Lin, H. Bansil, A. Shin, S. Fisk, Z. Hasan, M. Z. TI Surface electronic structure of the topological Kondo-insulator candidate correlated electron system SmB6 SO NATURE COMMUNICATIONS LA English DT Article ID EXCITATIONS AB The Kondo insulator SmB6 has long been known to exhibit low-temperature transport anomalies whose origin is of great interest. Here we uniquely access the surface electronic structure of the anomalous transport regime by combining state-of-the-art laser and synchrotron-based angle-resolved photoemission techniques. We observe clear in-gap states (up to similar to 4 meV), whose temperature dependence is contingent on the Kondo gap formation. In addition, our observed in-gap Fermi surface oddness tied with the Kramers' point topology, their coexistence with the two-dimensional transport anomaly in the Kondo hybridization regime, as well as their robustness against thermal recycling, taken together, collectively provide strong evidence for protected surface metallicity with a Fermi surface whose topology is consistent with the theoretically predicted topological Fermi surface. Our observations of systematic surface electronic structure provide the fundamental electronic parameters for the anomalous Kondo ground state of correlated electron material SmB6. C1 [Neupane, M.; Alidoust, N.; Xu, S. -Y.; Liu, Chang; Belopolski, I.] Princeton Univ, Joseph Henry Lab, Princeton, NJ 08544 USA. [Neupane, M.; Alidoust, N.; Xu, S. -Y.; Liu, Chang; Belopolski, I.] Princeton Univ, Dept Phys, Princeton, NJ 08544 USA. [Kondo, T.; Ishida, Y.; Shin, S.] Univ Tokyo, ISSP, Kashiwa, Chiba 2778581, Japan. [Kim, D. J.; Fisk, Z.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [Jo, Y. J.] Kyungpook Natl Univ, Dept Phys, Taegu 702701, South Korea. [Chang, T. -R.; Jeng, H. -T.] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan. [Jeng, H. -T.] Acad Sinica, Inst Phys, Taipei 11529, Taiwan. [Durakiewicz, T.] Los Alamos Natl Lab, Condensed Matter & Magnet Sci Grp, Los Alamos, NM 87545 USA. [Balicas, L.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Lin, H.; Bansil, A.] Northeastern Univ, Dept Phys, Boston, MA 02115 USA. [Hasan, M. Z.] Princeton Univ, Princeton Ctr Complex Mat, Princeton, NJ 08544 USA. RP Hasan, MZ (reprint author), Princeton Univ, Joseph Henry Lab, Princeton, NJ 08544 USA. EM mzhasan@princeton.edu RI HASAN, M. Zahid/D-8237-2012; Chang, Tay-Rong/K-3943-2015; ISHIDA, Yukiaki/D-4261-2016; Lin, Hsin/F-9568-2012; Kondo, Takeshi/H-2680-2016 OI Chang, Tay-Rong/0000-0003-1222-2527; Lin, Hsin/0000-0002-4688-2315; FU Office of Basic Energy Sciences, US Department of Energy [DE-FG-02-05ER46200, AC03-76SF00098, DE-FG02-07ER46352]; KAKENHI [23740256, 2474021]; Department of Energy, Office of Basic Energy Sciences, Division of Material Sciences; LANL LDRD program; DOE; National Science Council, Taiwan; DOE-BEZ [DE-SC0002613] FX We thank P. W. Anderson, G. Bian, V. Galitski and D. Haldane for discussion. The work at Princeton and Princeton-led synchrotron X-ray-based measurements and the related theory at Northeastern University are supported by the Office of Basic Energy Sciences, US Department of Energy (Grants DE-FG-02-05ER46200, AC03-76SF00098 and DE-FG02-07ER46352). S. S. at ISSP acknowledges support from KAKENHI Grants number 23740256 and 2474021. T. D. at LANL acknowledges support from the Department of Energy, Office of Basic Energy Sciences, Division of Material Sciences and LANL LDRD program. We also thank M. Hashimoto, S.-K. Mo and A. Fedorov for beamline assistance at the DOE supported Stanford Synchrotron Radiation Lightsource and the Advanced Light Source in Berkeley. M. Z. H. acknowledges Visiting Scientist support from LBNL, Princeton University and the A. P. Sloan Foundation. T.-R. C. and H.-T. J. are supported by the National Science Council, Taiwan. L. B. is supported by DOE-BEZ through award DE-SC0002613. NR 31 TC 116 Z9 116 U1 10 U2 99 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC PY 2013 VL 4 AR 2991 DI 10.1038/ncomms3991 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 285MN UT WOS:000329398200003 PM 24346502 ER PT J AU Ortega, DR Yang, C Ames, P Baudry, J Parkinson, JS Zhulin, IB AF Ortega, Davi R. Yang, Chen Ames, Peter Baudry, Jerome Parkinson, John S. Zhulin, Igor B. TI A phenylalanine rotameric switch for signal-state control in bacterial chemoreceptors SO NATURE COMMUNICATIONS LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; COLI SERINE CHEMORECEPTOR; ESCHERICHIA-COLI; ASPARTATE RECEPTOR; CYTOPLASMIC DOMAIN; COVALENT MODIFICATION; CHEMOTAXIS RECEPTOR; SENSORY RECEPTOR; HAMP DOMAIN; MECHANISM AB Bacterial chemoreceptors are widely used as a model system for elucidating the molecular mechanisms of transmembrane signalling and have provided a detailed understanding of how ligand binding by the receptor modulates the activity of its associated kinase CheA. However, the mechanisms by which conformational signals move between signalling elements within a receptor dimer and how they control kinase activity remain unknown. Here, using long molecular dynamics simulations, we show that the kinase-activating cytoplasmic tip of the chemoreceptor fluctuates between two stable conformations in a signal-dependent manner. A highly conserved residue, Phe396, appears to serve as the conformational switch, because flipping of the stacked aromatic rings of an interacting F396-F396' pair in the receptor homodimer takes place concomitantly with the signal-related conformational changes. We suggest that interacting aromatic residues, which are common stabilizers of protein tertiary structure, might serve as rotameric molecular switches in other biological processes as well. C1 [Ortega, Davi R.; Zhulin, Igor B.] Univ Tennessee, Oak Ridge Natl Lab, Joint Inst Computat Sci, Oak Ridge, TN 37861 USA. [Yang, Chen; Ames, Peter; Parkinson, John S.] Univ Utah, Dept Biol, Salt Lake City, UT 84112 USA. [Baudry, Jerome] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA. [Baudry, Jerome] Univ Tennessee, Oak Ridge Natl Lab, Ctr Biophys Mol, Oak Ridge, TN 37861 USA. [Zhulin, Igor B.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. [Zhulin, Igor B.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37861 USA. RP Zhulin, IB (reprint author), Univ Tennessee, Oak Ridge Natl Lab, Joint Inst Computat Sci, Oak Ridge, TN 37861 USA. EM jbaudry@utk.edu; joulineib@ornl.gov RI Zhulin, Igor/A-2308-2012 OI Zhulin, Igor/0000-0002-6708-5323 FU National Institutes of Health [GM072285, GM19559]; NIH [PSCA00026P]; Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725] FX We thank G.L. Hazelbauer and J.J. Falke for helpful discussions and M. Dittrich for assistance with the Anton supercomputer. This work was supported in part by National Institutes of Health grants GM072285 (to I.B.Z.) and GM19559 (to J.S.P.). Allocation of computing time on the special-purpose supercomputer Anton was provided by the National Resource for Biomedical Supercomputing grant PSCA00026P supported by NIH. This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. NR 65 TC 10 Z9 10 U1 1 U2 16 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC PY 2013 VL 4 AR 2881 DI 10.1038/ncomms3881 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 285LS UT WOS:000329396100003 PM 24335957 ER PT J AU Wang, M Zhang, CL Lu, XY Tan, GT Luo, HQ Song, Y Wang, MY Zhang, X Goremychkin, EA Perring, TG Maier, TA Yin, Z Haule, K Kotliar, G Dai, PC AF Wang, Meng Zhang, Chenglin Lu, Xingye Tan, Guotai Luo, Huiqian Song, Yu Wang, Miaoyin Zhang, Xiaotian Goremychkin, E. A. Perring, T. G. Maier, T. A. Yin, Zhiping Haule, Kristjan Kotliar, Gabriel Dai, Pengcheng TI Doping dependence of spin excitations and its correlations with high-temperature superconductivity in iron pnictides SO NATURE COMMUNICATIONS LA English DT Article ID NEUTRON-SCATTERING; PAIRING INTERACTION; CONDENSATION; MECHANISM; ENERGY AB High-temperature superconductivity in iron pnictides occurs when electrons and holes are doped into their antiferromagnetic parent compounds. Since spin excitations may be responsible for electron pairing and superconductivity, it is important to determine their electron/hole-doping evolution and connection with superconductivity. Here we use inelastic neutron scattering to show that while electron doping to the antiferromagnetic BaFe2As2 parent compound modifies the low-energy spin excitations and their correlation with superconductivity (<50 meV) without affecting the high-energy spin excitations (>100 meV), hole-doping suppresses the high-energy spin excitations and shifts the magnetic spectral weight to low-energies. In addition, our absolute spin susceptibility measurements for the optimally hole-doped iron pnictide reveal that the change in magnetic exchange energy below and above T-c can account for the superconducting condensation energy. These results suggest that high-T-c superconductivity in iron pnictides is associated with both the presence of high-energy spin excitations and a coupling between low-energy spin excitations and itinerant electrons. C1 [Wang, Meng; Lu, Xingye; Luo, Huiqian; Zhang, Xiaotian; Dai, Pengcheng] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. [Zhang, Chenglin; Song, Yu; Dai, Pengcheng] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. [Zhang, Chenglin; Lu, Xingye; Tan, Guotai; Song, Yu; Wang, Miaoyin; Dai, Pengcheng] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Goremychkin, E. A.; Perring, T. G.] Rutherford Appleton Lab, ISIS Facil, Didcot OX11 0QX, Oxon, England. [Maier, T. A.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Maier, T. A.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA. [Yin, Zhiping; Haule, Kristjan; Kotliar, Gabriel] Rutgers State Univ, Dept Phys, Piscataway, NJ 08854 USA. RP Dai, PC (reprint author), Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China. EM pdai@rice.edu RI WANG, MENG/E-6595-2012; Dai, Pengcheng /C-9171-2012; Maier, Thomas/F-6759-2012; OI WANG, MENG/0000-0002-8232-2331; Dai, Pengcheng /0000-0002-6088-3170; Maier, Thomas/0000-0002-1424-9996; Song, Yu/0000-0002-3460-393X FU US DOE BES [DE-FG02-05ER46202]; MOST of China 973 programs [2012CB821400, 2011CBA00110]; NSFC; DOE BES [DE-FG02-99ER45761]; Scientific User Facilities Division, BES, US DOE; NSF-DMR [0746395] FX The single crystal growth and neutron scattering work at Rice/UTK is supported by the US DOE BES under Grant No. DE-FG02-05ER46202. Work at IOP is supported by the MOST of China 973 programs (2012CB821400, 2011CBA00110) and NSFC. The LDA + DMFT computations were made possible by an Oak Ridge leadership computing facility director discretion allocation to Rutgers. The work at Rutgers is supported by DOE BES DE-FG02-99ER45761 (G. K.) and NSF-DMR 0746395 (K. H.). T. A. M. acknowledges the Center for Nanophase Materials Sciences, which is sponsored at ORNL by the Scientific User Facilities Division, BES, US DOE. NR 51 TC 34 Z9 35 U1 2 U2 53 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2041-1723 J9 NAT COMMUN JI Nat. Commun. PD DEC PY 2013 VL 4 AR 2874 DI 10.1038/ncomms3874 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 285LO UT WOS:000329395700003 PM 24301219 ER PT J AU Albright, BJ Molvig, K Huang, CK Simakov, AN Dodd, ES Hoffman, NM Kagan, G Schmit, PF AF Albright, B. J. Molvig, Kim Huang, C. -K. Simakov, A. N. Dodd, E. S. Hoffman, N. M. Kagan, G. Schmit, P. F. TI Revised Knudsen-layer reduction of fusion reactivity SO PHYSICS OF PLASMAS LA English DT Article AB Recent work by Molvig et al. [Phys. Rev. Lett. 109, 095001 (2012)] examined how fusion reactivity may be reduced from losses of fast ions in finite assemblies of fuel. In this paper, this problem is revisited with the addition of an asymptotic boundary-layer treatment of ion kinetic losses. This boundary solution, reminiscent of the classical Milne problem from linear transport theory, obtains a free-streaming limit of fast ion losses near the boundary, where the diffusion approximation is invalid. Thermonuclear reaction rates have been obtained for the ion distribution functions predicted by this improved model. It is found that while Molvig's "Knudsen distribution function" bounds from above the magnitude of the reactivity reduction, this more accurate treatment leads to less dramatic losses of tail ions and associated reduction of thermonuclear reaction rates for finite fuel volumes. (C) 2013 AIP Publishing LLC. C1 [Albright, B. J.; Molvig, Kim; Huang, C. -K.; Simakov, A. N.; Dodd, E. S.; Hoffman, N. M.; Kagan, G.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Schmit, P. F.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Albright, BJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Simakov, Andrei/0000-0001-7064-9153; Albright, Brian/0000-0002-7789-6525; Huang, Chengkun/0000-0002-3176-8042 FU U.S. Department of Energy by the Los Alamos National Security, LLC Los Alamos National Laboratory; DOE Advanced Simulation and Computing (ASC) program FX This work was performed under the auspices of the U.S. Department of Energy by the Los Alamos National Security, LLC Los Alamos National Laboratory and was supported by the DOE Advanced Simulation and Computing (ASC) program. We acknowledge useful discussions with George Zimmerman, Ed Williams, Scott Wilks, Eric Nelson, Lowell Brown, Bob Webster, Mark Chadwick, Thomas Kwan, and Malcolm Andrews. We also are grateful to the referee for several useful comments that improved the clarity of the exposition. NR 17 TC 20 Z9 20 U1 0 U2 13 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 122705 DI 10.1063/1.4833639 PG 7 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800044 ER PT J AU Bulanov, SV Esirkepov, TZ Kando, M Bulanov, SS Rykovanov, SG Pegoraro, F AF Bulanov, Sergei V. Esirkepov, Timur Zh. Kando, Masaki Bulanov, Stepan S. Rykovanov, Sergey G. Pegoraro, Francesco TI Strong field electrodynamics of a thin foil SO PHYSICS OF PLASMAS LA English DT Article ID RELATIVISTIC ELECTRON MIRRORS; LASER-PLASMA INTERACTIONS; EXPERIMENTAL ASTROPHYSICS; POWER LASERS; X-RAY; GENERATION; HARMONICS; PULSE; INTENSITY; DRIVEN AB Exact solutions describing the nonlinear electrodynamics of a thin double layer foil are presented. These solutions correspond to a broad range of problems of interest for the interaction of high intensity laser pulses with overdense plasmas, such as frequency upshifting, high order harmonic generation, and high energy ion acceleration. (C) 2013 AIP Publishing LLC. C1 [Bulanov, Sergei V.; Esirkepov, Timur Zh.; Kando, Masaki] Japan Atom Energy Agcy, Kansai Photon Sci Inst, Kizugawa, Kyoto 6190215, Japan. [Bulanov, Stepan S.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Rykovanov, Sergey G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Pegoraro, Francesco] Univ Pisa, Dept Phys, I-56127 Pisa, Italy. [Bulanov, Sergei V.] Russian Acad Sci, Prokhorov Inst Gen Phys, Moscow 119991, Russia. [Bulanov, Sergei V.] Moscow Inst Phys & Technol, Dolgoprudnyi 141700, Moscow Region, Russia. RP Bulanov, SV (reprint author), Japan Atom Energy Agcy, Kansai Photon Sci Inst, 8-1 Umemidai, Kizugawa, Kyoto 6190215, Japan. RI Bulanov, Sergei/A-1721-2013 FU NSF [PHY-0935197]; Office of Science of the US DOE [DE-AC02-05CH11231, DE-FG02-12ER41798] FX The authors would like to thank T. M. Jeong, C. M. Kim, G. Korn, V. V. Kulagin, T. Levato, D. Margarone, N. N. Rosanov, H. Suk, and A. Zhidkov. We appreciate support from the NSF under Grant No. PHY-0935197 and the Office of Science of the US DOE under Contract Nos. DE-AC02-05CH11231 and DE-FG02-12ER41798. NR 74 TC 10 Z9 10 U1 2 U2 19 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 123114 DI 10.1063/1.4848758 PG 13 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800062 ER PT J AU Doss, FW Fincke, JR Loomis, EN Welser-Sherrill, L Flippo, KA AF Doss, F. W. Fincke, J. R. Loomis, E. N. Welser-Sherrill, L. Flippo, K. A. TI The high-energy-density counterpropagating shear experiment and turbulent self-heating SO PHYSICS OF PLASMAS LA English DT Article AB The counterpropagating shear experiment has previously demonstrated the ability to create regions of shock-driven shear, balanced symmetrically in pressure, and experiencing minimal net drift. This allows for the creation of a high-Mach-number high-energy-density shear environment. New data from the counterpropagating shear campaign is presented, and both hydrocode modeling and theoretical analysis in the context of a Reynolds-averaged-Navier-Stokes model suggest turbulent dissipation of energy from the supersonic flow bounding the layer is a significant driver in its expansion. A theoretical minimum shear flow Mach number threshold is suggested for substantial thermal-turbulence coupling. (C) 2013 AIP Publishing LLC. C1 [Doss, F. W.; Fincke, J. R.; Loomis, E. N.; Welser-Sherrill, L.; Flippo, K. A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Doss, FW (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM fdoss@lanl.gov RI Flippo, Kirk/C-6872-2009 OI Flippo, Kirk/0000-0002-4752-5141 FU U.S. Department of Energy NNSA [DE-AC52-06NA25396] FX The authors would like to extend their gratitude to Tim Clark, Nick Denissen, and John Schwarzkopf for very useful discussion in preparing this analysis, and the LANL P-24 operations and MST-7 target fabrication teams. Los Alamos National Laboratory is operated by Los Alamos National Security, LLC for the U.S. Department of Energy NNSA under Contract No. DE-AC52-06NA25396. NR 27 TC 7 Z9 7 U1 1 U2 9 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 122704 DI 10.1063/1.4839115 PG 8 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800043 ER PT J AU Grisham, LR von Halle, A Carpe, AF Gilton, KR Rossi, G Stevenson, TN AF Grisham, L. R. von Halle, A. Carpe, A. F. Gilton, K. R. Rossi, Guy Stevenson, T. N. TI Experimental test of whether electrostatically charged micro-organisms and their spores contribute to the onset of arcs across vacuum gaps SO PHYSICS OF PLASMAS LA English DT Article ID BACTERIAL-SPORES; CONDUCTIVITY; DISCHARGE; BREAKDOWN; EMISSION AB Recently it was proposed [L. R. Grisham et al. Phys. Plasmas 19, 023107 (2012)] that one of the initiators of vacuum voltage breakdown between conducting electrodes might be micro-organisms and their spores, previously deposited during exposure to air, which then become electrostatically charged when an electric potential is applied across the vacuum gap. This note describes a simple experiment to compare the number of voltage-conditioning pulses required to reach the nominal maximum operating voltage across a gap between two metallic conductors in a vacuum, comparing cases in which biological cleaning was done just prior to pump-down with cases where this was not done, with each case preceded by exposure to ambient air for three days. Based upon these results, it does not appear that air-deposited microbes and their spores constitute a major pathway for arc initiation, at least for exposure periods of a few days, and for vacuum gaps of a few millimeters, in the regime where voltage holding is usually observed to vary linearly with gap distance. (C) 2013 AIP Publishing LLC. C1 [Grisham, L. R.; von Halle, A.; Carpe, A. F.; Gilton, K. R.; Rossi, Guy; Stevenson, T. N.] Princeton Univ, Plasma Phys Lab, Princeton, NJ 08543 USA. RP Grisham, LR (reprint author), Princeton Univ, Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. FU U.S. DOE [DE-AC02-09CH11466] FX It is a pleasure to acknowledge encouragement and support from Dr. P. C. Efthimion and Dr. J. C. Hosea. This research was supported by U.S. DOE Contract No. DE-AC02-09CH11466. NR 20 TC 0 Z9 0 U1 2 U2 8 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 124504 DI 10.1063/1.4858895 PG 4 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800087 ER PT J AU Kim, EH Cairns, IH Johnson, JR AF Kim, Eun-Hwa Cairns, Iver. H. Johnson, Jay R. TI Linear mode conversion of Langmuir/z-mode waves to radiation in plasmas with various magnetic field strength SO PHYSICS OF PLASMAS LA English DT Article ID INHOMOGENEOUS SOLAR-WIND; UPPER-HYBRID WAVES; CONTINUUM RADIATION; MYRIAMETRIC RADIATION; RADIO EMISSIONS; SIMULATION; FREQUENCY; MAGNETOSPHERE; POLARIZATION; FORESHOCK AB Linear mode conversion of Langmuir/z waves to electromagnetic radiation near the plasma and upper hybrid frequency in the presence of density gradients is potentially relevant to type II and III solar radio bursts, ionospheric radar experiments, pulsars, and continuum radiation for planetary magnetospheres. Here, we study mode conversion in warm, magnetized plasmas using a numerical electron fluid simulation code when the density gradient has a wide range of angle, delta, to the ambient magnetic field, B-0, for a range of incident Langmuir/z wavevectors. Our results include: (1) Left-handed polarized ordinary (oL) and right-handed polarized extraordinary (xR) mode waves are produced in various ranges of delta for Omega(0) = (omega L/c)(1/3)(omega(ce)/omega) < 1.5, where omega(ce) is the (angular) electron cyclotron frequency, omega is the angular wave frequency, L is the length scale of the (linear) density gradient, and c is the speed of light; (2) the xR mode is produced most strongly in the range, 40 degrees < delta < 60 degrees, for intermediately magnetized plasmas with Omega(0) = 1.0 and 1.5, while it is produced over a wider range, 0 degrees <= delta <= 90 degrees, for weakly magnetized plasmas with Omega(0) = 0.1 and 0.7; (3) the maximum total conversion efficiencies for wave power from the Langmuir/z mode to radiation are of order 50%-99% and the corresponding energy conversion efficiencies are 5%-14% (depending on the adiabatic index gamma and beta = T-e/m(e)c(2), where T-e is the electron temperature and m(e) is the electron) for various Omega(0); (4) the mode conversion window becomes wider as Omega(0) and delta increase. Hence, the results in this paper confirm that linear mode conversion under these conditions can explain the weak total circular polarization of interplanetary type II and III solar radio bursts because a strong xR mode can be generated via linear mode conversion near delta similar to 45 degrees. (C) 2013 AIP Publishing LLC. C1 [Kim, Eun-Hwa; Johnson, Jay R.] Princeton Univ, Plasma Phys Lab, Princeton, NJ 08543 USA. [Cairns, Iver. H.] Univ Sydney, Sch Phys, Sydney, NSW 2002, Australia. RP Kim, EH (reprint author), Princeton Univ, Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM ehkim@pppl.gov; cairns@physics.sydney.edu.au; jrj@pppl.gov OI Cairns, Iver/0000-0001-6978-9765 FU NASA [NNH09AM53I, NNH09AK63I, NNH11AQ46I, NNH11AR07I, NNH13AV37I]; NSF [ATM0902730, AGS-1203299]; DOE [DE-AC02-09CH11466]; Australian Research Council FX The work at the Princeton University was supported by NASA grants (NNH09AM53I, NNH09AK63I, NNH11AQ46I, NNH11AR07I, and NNH13AV37I), NSF grants (ATM0902730 and AGS-1203299), and DOE Contract No. DE-AC02-09CH11466. The work at the University of Sydney was supported by the Australian Research Council. NR 49 TC 7 Z9 7 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 122103 DI 10.1063/1.4837515 PG 10 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800004 ER PT J AU Liu, YH Drake, JF Swisdak, M AF Liu, Yi-Hsin Drake, J. F. Swisdak, M. TI The structure of the magnetic reconnection exhaust boundary (vol 19, 022110, 2012) SO PHYSICS OF PLASMAS LA English DT Correction C1 [Liu, Yi-Hsin] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Drake, J. F.; Swisdak, M.] Univ Maryland, College Pk, MD 20742 USA. RP Liu, YH (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. NR 1 TC 0 Z9 0 U1 0 U2 2 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 129901 DI 10.1063/1.4840015 PG 1 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800090 ER PT J AU Logan, NC Park, JK Kim, K Wang, ZR Berkery, JW AF Logan, Nikolas C. Park, Jong-Kyu Kim, Kimin Wang, Zhirui Berkery, John W. TI Neoclassical toroidal viscosity in perturbed equilibria with general tokamak geometry SO PHYSICS OF PLASMAS LA English DT Article ID CONFINEMENT SYSTEMS; MOMENTUM DISSIPATION; PLASMA TRANSPORT; MODES AB This paper presents a calculation of neoclassical toroidal viscous torque independent of large-aspect-ratio expansions across kinetic regimes. The Perturbed Equilibrium Nonambipolar Transport (PENT) code was developed for this purpose, and is compared to previous combined regime models as well as regime specific limits and a drift kinetic delta f guiding center code. It is shown that retaining general expressions, without circular large-aspect-ratio or other orbit approximations, can be important at experimentally relevant aspect ratio and shaping. The superbanana plateau, a kinetic resonance effect recently recognized for its relevance to ITER, is recovered by the PENT calculations and shown to require highly accurate treatment of geometric effects. (C) 2013 AIP Publishing LLC. C1 [Logan, Nikolas C.; Park, Jong-Kyu; Kim, Kimin; Wang, Zhirui] Princeton Univ, Plasma Phys Lab, Princeton, NJ 08543 USA. [Berkery, John W.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. RP Logan, NC (reprint author), Princeton Univ, Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. FU U.S. Department of Energy [DE-AC02-09CH11466]; Princeton Plasma Physics Laboratory; Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF); ORISE-ORAU [DE-AC05-06OR23100] FX This research was supported by the U.S. Department of Energy under Contract No. DE-AC02-09CH11466 with Princeton Plasma Physics Laboratory, and in part by the Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF), made possible in part by the American Recovery and Reinvestment Act of 2009, administered by ORISE-ORAU under Contract No. DE-AC05-06OR23100. Author N. C. Logan would like to thank J. E. Menard and E. J. Strait for providing insight and support throughout this work. NR 41 TC 12 Z9 12 U1 0 U2 4 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 122507 DI 10.1063/1.4849395 PG 7 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800038 ER PT J AU Schroeder, CB Benedetti, C Esarey, E Leemans, WP AF Schroeder, C. B. Benedetti, C. Esarey, E. Leemans, W. P. TI Beam loading in a laser-plasma accelerator using a near-hollow plasma channel SO PHYSICS OF PLASMAS LA English DT Article ID WAKE-FIELD ACCELERATOR; WAKEFIELD ACCELERATOR; ELECTRONS AB Beam loading in laser-plasma accelerators using a near-hollow plasma channel is examined in the linear wake regime. It is shown that, by properly shaping and phasing the witness particle beam, high-gradient acceleration can be achieved with high-efficiency, and without induced energy spread or emittance growth. Both electron and positron beams can be accelerated in this plasma channel geometry. Matched propagation of electron beams can be achieved by the focusing force provided by the channel density. For positron beams, matched propagation can be achieved in a hollow plasma channel with external focusing. The efficiency of energy transfer from the wake to a witness beam is calculated for single ultra-short bunches and bunch trains. (C) 2013 AIP Publishing LLC. C1 [Schroeder, C. B.; Benedetti, C.; Esarey, E.; Leemans, W. P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Schroeder, CB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. OI Schroeder, Carl/0000-0002-9610-0166 FU Office of Science, Office of High Energy Physics of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Director, Office of Science, Office of High Energy Physics of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 26 TC 8 Z9 8 U1 2 U2 25 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 123115 DI 10.1063/1.4849456 PG 8 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800063 ER PT J AU Shin, YM Still, DA Shiltsev, V AF Shin, Young-Min Still, Dean A. Shiltsev, Vladimir TI X-ray driven channeling acceleration in crystals and carbon nanotubes SO PHYSICS OF PLASMAS LA English DT Article AB Acceleration of particles channeling in a crystal by means of diffracted x-rays via Bormann anomalous transmission was conceived for heavy ions and muons by Tajima and Cavenago [Phys. Rev. Lett. 59, 1440 (1987)], which potentially offers an appreciably high field gradient on the order of GV/cm. The theoretical model of the high gradient acceleration has been studied in two kinds of atomic structure, crystals and carbon nanotubes (CNTs), with analytic calculations and electromagnetic eigenmode simulations. A range of acceleration gradients and cutoffs of the x-ray power (the lowest power limit to overcome the Bremsstrahlung radiation losses) are characterized in terms of the lattice constants, unit cell sizes, and photon energies. The parametric analysis indicates that the required x-ray power can be reduced to an order of megawatt by replacing crystals with CNTs. Eventually, the equivalent dielectric approximation of a multi-wall nanotube shows that 250-810 MeV muons can be synchronously coupled with x-rays of 0.65-1.32 keV in the accelerating structure. (C) 2013 AIP Publishing LLC. C1 [Shin, Young-Min] No Illinois Univ, Dept Phys, NICADD, De Kalb, IL 60115 USA. [Shin, Young-Min; Still, Dean A.; Shiltsev, Vladimir] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. RP Shin, YM (reprint author), No Illinois Univ, Dept Phys, NICADD, De Kalb, IL 60115 USA. FU DOE [DE-AC02-07CH11359] FX This work was supported by the DOE contract No. DE-AC02-07CH11359 to the Fermi Research Alliance LLC. NR 17 TC 6 Z9 6 U1 0 U2 7 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 123106 DI 10.1063/1.4846760 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800054 ER PT J AU Wendel, DE Olson, DK Hesse, M Aunai, N Kuznetsova, M Karimabadi, H Daughton, W Adrian, ML AF Wendel, D. E. Olson, D. K. Hesse, M. Aunai, N. Kuznetsova, M. Karimabadi, H. Daughton, W. Adrian, M. L. TI The relation between reconnected flux, the parallel electric field, and the reconnection rate in a three-dimensional kinetic simulation of magnetic reconnection SO PHYSICS OF PLASMAS LA English DT Article ID SOLAR CORONA; NULLS; LINES AB We investigate the distribution of parallel electric fields and their relationship to the location and rate of magnetic reconnection in a large particle-in-cell simulation of 3D turbulent magnetic reconnection with open boundary conditions. The simulation's guide field geometry inhibits the formation of simple topological features such as null points. Therefore, we derive the location of potential changes in magnetic connectivity by finding the field lines that experience a large relative change between their endpoints, i.e., the quasi-separatrix layer. We find a good correspondence between the locus of changes in magnetic connectivity or the quasi-separatrix layer and the map of large gradients in the integrated parallel electric field (or quasi-potential). Furthermore, we investigate the distribution of the parallel electric field along the reconnecting field lines. We find the reconnection rate is controlled by only the low-amplitude, zeroth and first-order trends in the parallel electric field while the contribution from fluctuations of the parallel electric field, such as electron holes, is negligible. The results impact the determination of reconnection sites and reconnection rates in models and in situ spacecraft observations of 3D turbulent reconnection. It is difficult through direct observation to isolate the loci of the reconnection parallel electric field amidst the large amplitude fluctuations. However, we demonstrate that a positive slope of the running sum of the parallel electric field along the field line as a function of field line length indicates where reconnection is occurring along the field line. (C) 2013 AIP Publishing LLC. C1 [Wendel, D. E.; Olson, D. K.; Hesse, M.; Kuznetsova, M.; Adrian, M. L.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Aunai, N.] Univ Toulouse 3, Inst Res Astrophys & Planetol, F-31062 Toulouse, France. [Karimabadi, H.] SciberQuest Inc, Del Mar, CA 92014 USA. [Karimabadi, H.] Univ Calif San Diego, Dept Comp & Elect Engn, La Jolla, CA 92093 USA. [Daughton, W.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Wendel, DE (reprint author), NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. RI feggans, john/F-5370-2012; Wendel, Deirdre/D-4429-2012; Daughton, William/L-9661-2013; NASA MMS, Science Team/J-5393-2013 OI Wendel, Deirdre/0000-0002-1925-9413; NASA MMS, Science Team/0000-0002-9504-5214 FU NASA Goddard Space Flight Center; MMS; NASA; AGS [1104815] FX D. E. Wendel would like to thank Vadim Uritsky and John Dorelli for helpful discussions. This research was supported by a NASA Goddard Space Flight Center Science Innovation Fund award and by the MMS Interdisciplinary Science grant to the Goddard Space Flight Center. D. Olson and N. Aunai were supported by the NASA Postdoctoral Program. HK's contributions were supported by AGS grant no. 1104815 and NASA's Heliophysics Theory Program. W.D. was supported by NASA's Heliophysics Theory Program. NR 24 TC 12 Z9 12 U1 0 U2 3 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 122105 DI 10.1063/1.4833675 PG 8 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800006 ER PT J AU Zhu, J Ma, ZW Fu, GY AF Zhu, J. Ma, Z. W. Fu, G. Y. TI Dynamic evolutions of multiple toroidal Alfven eigenmodes with energetic particles SO PHYSICS OF PLASMAS LA English DT Article ID EXCITATION; TOKAMAK; PLASMAS; WAVES AB Kinetic simulations based on a reduced model are carried out to study dynamic evolutions of multiple toroidicity-induced shear Alfven eigenmodes driven by energetic particles. It is found that passing and trapped particles play quite different roles on the mode evolution. For cases without background damping, passing particles lead to a longer linear growth phase and subsequent enhancement of the nonlinear saturation level when resonant regions with two modes are closely overlapped. On the other hand, trapped particles are mainly responsible for the persistent mode growth in the nonlinear phase. By comparing the results from anisotropic and isotropic simulations, it is suggested that passing particles have a negative impact on the mode development in the nonlinear phase. For the near marginal stability cases with large background damping, the upward and downward frequency chirping in multiple branches are significantly affected by the multi-mode interaction due to overlapping of hole and clump in the distribution function. (C) 2013 AIP Publishing LLC. C1 [Zhu, J.; Ma, Z. W.] Zhejiang Univ, Inst Fus Theory & Simulat, Hangzhou 310027, Zhejiang, Peoples R China. [Fu, G. Y.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Ma, ZW (reprint author), Zhejiang Univ, Inst Fus Theory & Simulat, Hangzhou 310027, Zhejiang, Peoples R China. EM zhu.jia@live.com; zwma@zju.edu.cn; fu@pppl.gov FU National Natural Science Foundation of China [11175156, 41074105]; China ITER Program [2013GB104004, 2013GB111004]; U.S. Department of Energy [DE-AC02-09CH11466] FX The authors are indebted to Dr. N. N. Gorelenkov who provided the NOVA-K code. This work was supported by the National Natural Science Foundation of China under Grant Nos. 11175156 and 41074105, the China ITER Program under Grant Nos. 2013GB104004 and 2013GB111004, and U.S. Department of Energy under No. DE-AC02-09CH11466. NR 15 TC 3 Z9 3 U1 2 U2 11 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-664X EI 1089-7674 J9 PHYS PLASMAS JI Phys. Plasmas PD DEC PY 2013 VL 20 IS 12 AR 122508 DI 10.1063/1.4859175 PG 11 WC Physics, Fluids & Plasmas SC Physics GA 282MU UT WOS:000329176800039 ER PT J AU Bryan, AL Borkhataria, RR AF Bryan, A. Lawrence, Jr. Borkhataria, Rena R. TI Characterization of Tidally Influenced Wood Stork Foraging Habitats in Georgia SO SOUTHEASTERN NATURALIST LA English DT Article ID EAST-CENTRAL GEORGIA; MYCTERIA-AMERICANA; COASTAL GEORGIA; FOOD; ECOLOGY; FLORIDA AB To characterize tidally influenced Wood Stork foraging habitats, we documented the physical structure and potential prey populations of 17 known (based primarily on satellite telemetry locations) foraging and 20 "alternate" (similar habitat) sites, tidal creeks, in coastal Georgia. The majority of sites contained reaches partially impounded by three landscape features: oyster-shell dams, root/mud dams, or the junction of two or more creeks. Potential prey species, dominated by Fundulus hetereclitus (Mummichog) and shrimp, were highly variable among the tidal habitats but generally occurred in densities (average > 140 individuals/m(2)) far greater than those observed in an earlier inland Georgia study. There were no differences in potential prey densities between known foraging and alternate sites, confirming that the large salt marsh region of Georgia provides excellent foraging habitat for the regional Wood Stork population. C1 [Bryan, A. Lawrence, Jr.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. [Borkhataria, Rena R.] Univ Florida, Everglades Res & Educ Ctr, Belle Glade, FL 33430 USA. RP Bryan, AL (reprint author), Univ Georgia, Savannah River Ecol Lab, PO Drawer E, Aiken, SC 29802 USA. EM lbryan@srel.uga.edu FU DOE [DE-FC09-07SR22506]; US Fish and Wildlife Service FX We received funding for these studies from the US Fish and Wildlife Service. Our study goals were aided by discussions with Billy Brooks (USFWS). The studies were partially supported by DOE Award Number DE-FC09-07SR22506 to the University of Georgia Research Foundation. We also thank Chris Depkin for occasional logistical support. NR 17 TC 0 Z9 0 U1 0 U2 5 PU HUMBOLDT FIELD RESEARCH INST PI STEUBEN PA PO BOX 9, STEUBEN, ME 04680-0009 USA SN 1528-7092 EI 1938-5412 J9 SOUTHEAST NAT JI Southeast. Nat. PD DEC PY 2013 VL 12 IS 4 BP 843 EP 850 DI 10.1656/058.012.0428 PG 8 WC Biodiversity Conservation; Ecology SC Biodiversity & Conservation; Environmental Sciences & Ecology GA 283EN UT WOS:000329228600020 ER PT J AU Kim, J Tchelepi, HA Juanes, R AF Kim, J. Tchelepi, H. A. Juanes, R. TI Rigorous Coupling of Geomechanics and Multiphase Flow with Strong Capillarity SO SPE JOURNAL LA English DT Article ID BIOTS CONSOLIDATION PROBLEM; FINITE-ELEMENT SIMULATION; FLUID-FLOW; SEQUENTIAL-METHODS; UNSATURATED SOILS; EFFECTIVE STRESS; 3-PHASE FLOW; RESERVOIR; STABILITY; FORMULATION AB We study sequential formulations for coupled multiphase flow and reservoir geomechanics. First, we identify the proper definition of effective stress in multiphase-fluid systems. Although the average pore-pressure (p) over bar -defined as the sum of the product of saturation and pressure of all the fluid phases that occupy the pore space-is commonly used to describe multiphase-fluid flow in deformable porous media, it can be shown that the "equivalent" pore pressure p(E)-defined as (p) over bar minus the interfacial energy-is the appropriate quantity (Coussy 2004). We show, by means of a fully implicit analysis of the system, that only the equivalent pore pressure P-E leads to a continuum problem that is thermodynamically stable (thus, numerical discretizations on the basis of the average pore pressure (p) over bar, cannot render unconditionally stable and convergent schemes). We then study the convergence and stability properties of sequential-implicit coupling strategies. We show that the stability and convergence properties of sequential-implicit coupling strategies for single-phase flow carry over for multiphase systems if the equivalent pore pressure p(E) is used. Specifically, the undrained and fixed-stress schemes are unconditionally stable, and the fixed-stress split is superior to the undrained approach in terms of convergence rate. The findings from stability theory are verified by use of nonlinear simulations of two-phase flow in deformable reservoirs. C1 [Kim, J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Tchelepi, H. A.] Stanford Univ, Stanford, CA 94305 USA. [Juanes, R.] MIT, Dept Civil & Environm Engn, Cambridge, MA 02139 USA. RP Kim, J (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RI Juanes, Ruben/F-8004-2011 FU Stanford University Petroleum Research Institute for Reservoir Simulation (SUPRI-B); American Recovery and Reinvestment Act through the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Technology Development, Geothermal Technologies Program, of the US Department of Energy [DE-AC02-05CH11231]; Massachusetts Institute of Technology Arco Chair in Energy Studies FX The first author thanks Eric Sonnenthal and George Moridis from the Lawrence Berkeley National Laboratory for detailed discussions on applications related to geothermal and hydrate reservoirs. This work was supported by the Stanford University Petroleum Research Institute for Reservoir Simulation (SUPRI-B); the American Recovery and Reinvestment Act through the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Technology Development, Geothermal Technologies Program, of the US Department of Energy under Contract No. DE-AC02-05CH11231; and the Massachusetts Institute of Technology Arco Chair in Energy Studies. NR 78 TC 4 Z9 5 U1 1 U2 13 PU SOC PETROLEUM ENG PI RICHARDSON PA 222 PALISADES CREEK DR,, RICHARDSON, TX 75080 USA SN 1086-055X J9 SPE J JI SPE J. PD DEC PY 2013 VL 18 IS 6 BP 1123 EP 1139 PG 17 WC Engineering, Petroleum SC Engineering GA 283RU UT WOS:000329265500012 ER PT J AU Schultz, IR Nagler, JJ Swanson, P Wunschel, D Skillman, AD Burnett, V Smith, D Barry, R AF Schultz, Irvin R. Nagler, James J. Swanson, Penny Wunschel, Dave Skillman, Ann D. Burnett, Vicki Smith, Derek Barry, Richard TI Toxicokinetic, Toxicodynamic, and Toxicoproteomic Aspects of Short-term Exposure to Trenbolone in Female Fish SO TOXICOLOGICAL SCIENCES LA English DT Article DE androgenic; iTRAQ; gonadotropin; clearance; plasma binding ID TROUT ONCORHYNCHUS-MYKISS; HORMONE-BINDING GLOBULIN; DESORPTION/IONIZATION MASS-SPECTROMETRY; MINNOWS PIMEPHALES-PROMELAS; RAINBOW-TROUT; FATHEAD MINNOW; REPRODUCTIVE ENDOCRINOLOGY; LIQUID-CHROMATOGRAPHY; GAS-CHROMATOGRAPHY; PLASMA PROTEOME AB The toxicokinetics of trenbolone was characterized during 500ng/l water exposures in female rainbow trout (Oncorhynchus mykiss) and fathead minnows (Pimephales promelas). Related experiments measured various toxicodynamic effects of exposure. In both species, trenbolone was rapidly absorbed from the water and reached peak plasma levels within 8h of exposure. Afterwards, trenbolone concentrations in trout (6695ng/ml) were 26 times higher compared with minnows (1529ng/ml), which was attributable to greater plasma binding in trout. During water exposures, circulating levels of estradiol (E2) rapidly decreased in both species to a concentration that was 25%40% of control values by 824h of exposure and then remained relatively unchanged for the subsequent 6 days of exposure. In trout, changes in circulating levels of follicle-stimulating hormone were also significantly greater after trenbolone exposure, relative to controls. In both species, the pharmacokinetics of injected E2-d(3) was altered by trenbolone exposure with an increase in total body clearance and a corresponding decrease in elimination half-life. The unbound percentage of E2 in trout plasma was 0.25%, which was similar in pre- or postvitellogenic female trout. Subsequent incubation with trenbolone caused the unbound percentage to significantly increase to 2.4% in the previtellogenic trout plasma. iTRAQ-based toxicoproteomic studies in minnows exposed to 5, 50, and 500ng/l trenbolone identified a total of 148 proteins with 19 downregulated including vitellogenin and 18 upregulated. Other downregulated proteins were fibrinogens, -2-macroglobulin, and transferrin. Upregulated proteins included amine oxidase, apolipoproteins, parvalbumin, complement system proteins, and several uncharacterized proteins. The results indicate trenbolone exposure is a highly dynamic process in female fish with uptake and tissue equilibrium quickly established, leading to both rapid and delayed toxicodynamic effects. C1 [Schultz, Irvin R.; Skillman, Ann D.] Pacific NW Natl Lab, Marine Sci Lab, Battelle, Sequim, WA 98382 USA. [Nagler, James J.] Univ Idaho, Dept Biol Sci, Moscow, ID 83844 USA. [Nagler, James J.] Univ Idaho, Ctr Reprod Biol, Moscow, ID 83844 USA. [Swanson, Penny] NOAA, NW Fisheries Sci Ctr, Natl Marine Fisheries Serv, Seattle, WA 98112 USA. [Wunschel, Dave] Pacific NW Natl Lab, Battelle, Richland, WA 99352 USA. [Burnett, Vicki] SciWit Inc, Henderson, NV 89052 USA. [Smith, Derek] Univ Victoria, Genome BC Prote Ctr, Victoria, BC V8Z 7X8, Canada. [Barry, Richard] Agilent Technol, Richland, WA 99352 USA. RP Schultz, IR (reprint author), Pacific NW Natl Lab, Marine Sci Lab, Battelle, 1529 West Sequim Bay Rd, Sequim, WA 98382 USA. EM ir_schultz@pnl.gov FU USEPA-Science To Achieve Results [R835167]; NSF [DMS-0540693]; Battelle Independent Research and Development award FX USEPA-Science To Achieve Results (award number R835167); NSF grant DMS-0540693; a Battelle Independent Research and Development award. NR 56 TC 6 Z9 6 U1 1 U2 35 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 1096-6080 EI 1096-0929 J9 TOXICOL SCI JI Toxicol. Sci. PD DEC PY 2013 VL 136 IS 2 BP 413 EP 429 DI 10.1093/toxsci/kft220 PG 17 WC Toxicology SC Toxicology GA 275RQ UT WOS:000328695500013 PM 24072461 ER PT J AU Wang, GC Carr, TR AF Wang, Guochang Carr, Timothy R. TI Organic-rich Marcellus Shale lithofacies modeling and distribution pattern analysis in the Appalachian Basin SO AAPG BULLETIN LA English DT Article ID MISSISSIPPIAN BARNETT SHALE; FORT-WORTH BASIN; FLUVIAL SANDSTONE; SOUTHWEST KANSAS; CLASSIFICATION; TEXAS; STRATIGRAPHY; PERMEABILITY; PREDICTION; MUDROCKS AB The Marcellus Shale is considered to be the largest unconventional shale-gas resource in the United States. Two critical factors for unconventional shale reservoirs are the response of a unit to hydraulic fracture stimulation and gas content. The fracture attributes reflect the geomechanical properties of the rocks, which are partly related to rock mineralogy. The natural gas content of a shale reservoir rock is strongly linked to organic matter content, measured by total organic carbon (TOC). A mudstone lithofacies is a vertically and laterally continuous zone with similar mineral composition, rock geomechanical properties, and TOC content. Core, log, and seismic data were used to build a three-dimensional (3-D) mudrock lithofacies model from core to wells and, finally, to regional scale. An artificial neural network was used for lithofacies prediction. Eight petrophysical parameters derived from conventional logs were determined as critical inputs. Advanced logs, such as pulsed neutron spectroscopy, with log-determined mineral composition and TOC data were used to improve and confirm the quantitative relationship between conventional logs and lithofacies. Sequential indicator simulation performed well for 3-D modeling of Marcellus Shale lithofacies. The interplay of dilution by terrigenous detritus, organic matter productivity, and organic matter preservation and decomposition affected the distribution of Marcellus Shale lithofacies distribution, which may be attributed to water depth and the distance to shoreline. The trend of normalized average gas production rate from horizontal wells supported our approach to modeling Marcellus Shale lithofacies. The proposed 3-D modeling approach may be helpful for optimizing the design of horizontal well trajectories and hydraulic fracture stimulation strategies. C1 [Wang, Guochang; Carr, Timothy R.] W Virginia Univ, Dept Geol & Geog, Morgantown, WV 26506 USA. [Wang, Guochang] China Univ Geosci, Minist Educ, Key Lab Tecton & Petr Resources, Wuhan 430074, Hubei, Peoples R China. [Carr, Timothy R.] Natl Energy Technol Lab, Pittsburgh, PA USA. RP Wang, GC (reprint author), Univ Chinese Acad Sci, Coll Earth Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China. EM w.guochang@gmail.com; tim.carr@mail.wvu.edu FU RES [DE-FE0004000]; National Natural Science Foundation of China [698796867] FX As part of the National Energy Technology Laboratorys, Regional University Alliance (NETL-RUA), a collaborative Initiative Of the NETL, this technical effort was performed under the RES contract DE-FE0004000, and also funded by the National Natural Science Foundation of China (no. 698796867). We thank the Energy Corporation of America, Consol Energy,EQT Production, and the Petroleum Development Corporation for providing the data. Math-works.,(Matlab),Schlumberger (PUB. EL), and Geoplus torpOration (PETRA)-provided access to the software used in this project. We also thank out reviewers Qury G.Lask Terrilyn Msonrand Mark D. Sonnenfetil fot their. significant input. NR 58 TC 27 Z9 38 U1 3 U2 44 PU AMER ASSOC PETROLEUM GEOLOGIST PI TULSA PA 1444 S BOULDER AVE, PO BOX 979, TULSA, OK 74119-3604 USA SN 0149-1423 EI 1558-9153 J9 AAPG BULL JI AAPG Bull. PD DEC PY 2013 VL 97 IS 12 BP 2173 EP 2205 DI 10.1306/05141312135 PG 33 WC Geosciences, Multidisciplinary SC Geology GA 280CV UT WOS:000329007200003 ER PT J AU Johnsen, AM Soderquist, CZ McNamara, BK Fisher, DR AF Johnsen, Amanda M. Soderquist, Chuck Z. McNamara, Bruce K. Fisher, Darrell R. TI A non-aqueous reduction process for purifying Gd-153 produced in natural europium targets SO APPLIED RADIATION AND ISOTOPES LA English DT Article DE Gd-153; Gadolinium; Europium; Rare earth separations; Medical isotopes ID RARE-EARTH CONCENTRATE; SOLVENT-EXTRACTION; CHEMICAL-REDUCTION; SEPARATION; PRECIPITATION; GADOLINIUM; RECOVERY; EU(III) AB Gadolinium-153 is a low-energy gamma-emitter used in nuclear medicine imaging quality assurance. Produced in nuclear reactors using natural Eu2O3 targets, Gd-153 is radiochemically separated from europium isotopes by europium reduction. However, conventional aqueous europium reduction produces hydrogen gas, a flammability hazard in radiological hot cells. We altered the traditional reduction method, using methanol as the process solvent to nearly eliminate hydrogen gas production. This new, non-aqueous reduction process demonstrates greater than 98% europium removal and gadolinium yields of 90%. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Johnsen, Amanda M.; Soderquist, Chuck Z.; McNamara, Bruce K.; Fisher, Darrell R.] Pacific NW Natl Lab, Isotope Sci Program, Richland, WA 99352 USA. RP Johnsen, AM (reprint author), Penn State Univ, Radiat Sci & Engn Ctr, University Pk, PA 16803 USA. EM ajohnsen@psu.edu FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics, Isotope Development and Production for Research Applications Program [DE-AC05-76RL01830]; Pacific Northwest National Laboratory FX This research was supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, Isotope Development and Production for Research Applications Program under Contract DE-AC05-76RL01830, as an American Recovery and Reinvestment Act (2009) project with Pacific Northwest National Laboratory. NR 25 TC 1 Z9 1 U1 1 U2 5 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0969-8043 J9 APPL RADIAT ISOTOPES JI Appl. Radiat. Isot. PD DEC PY 2013 VL 82 BP 158 EP 165 DI 10.1016/j.apradiso.2013.07.025 PG 8 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Chemistry; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA 277FI UT WOS:000328804000026 PM 24001618 ER PT J AU Rodriguez, DC Anderson, E Anderson, KK Campbell, LW Fast, JE Jarman, K Kulisek, J Orton, CR Runkle, RC Stave, S AF Rodriguez, Douglas C. Anderson, Elaina Anderson, Kevin K. Campbell, Luke W. Fast, James E. Jarman, Kenneth Kulisek, Jonathan Orton, Christopher R. Runkle, Robert C. Stave, Sean TI Measurement and analysis of gamma-rays emitted from spent nuclear fuel above 3 MeV SO APPLIED RADIATION AND ISOTOPES LA English DT Article DE Spent nuclear fuel; Gamma-ray spectroscopy; Delayed gamma rays; Neutron interrogation AB The gamma-ray spectrum of spent nuclear fuel in the 3-6 MeV energy range is important for active interrogation since gamma rays emitted from nuclear decay are not expected to interfere with measurements in this energy region. There is, unfortunately, a dearth of empirical measurements from spent nuclear fuel in this region. This work is an initial attempt to partially fill this gap by presenting an analysis of gamma-ray spectra collected from a set of spent nuclear fuel sources using a high-purity germanium detector array. This multi-crystal array possesses a large collection volume, providing high energy resolution up to 16 MeV. The results of these measurements establish the continuum count-rate in the energy region between 3 and 6 MeV. Also assessed is the potential for peaks from passive emissions to interfere with peak measurements resulting from active interrogation delayed emissions. As one of the first documented empirical measurements of passive emissions from spent fuel for energies above 3 MeV, this work provides a foundation for active interrogation model validation and detector development. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Rodriguez, Douglas C.; Anderson, Elaina; Anderson, Kevin K.; Campbell, Luke W.; Fast, James E.; Jarman, Kenneth; Kulisek, Jonathan; Orton, Christopher R.; Runkle, Robert C.; Stave, Sean] Pacific NW Natl Lab, Richland, WA 99352 USA. [Anderson, Elaina] SUNY Stony Brook, Stony Brook, NY 11794 USA. RP Rodriguez, DC (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM douglas.rodriguez@pnnl.gov RI Jarman, Kenneth/B-6157-2011; OI Jarman, Kenneth/0000-0002-4396-9212; Anderson, Kevin/0000-0001-5613-5893; Anderson, Elaina/0000-0002-4950-2234 FU National Nuclear Security Administration, Defense Nuclear Nonproliferation; Office of Nonproliferation and International Security, Next Generation Safeguards Initiative; Office of Nonproliferation and Verification Research and Development; Department of Energy, Office of Nuclear Energy FX The National Nuclear Security Administration, Defense Nuclear Nonproliferation funded this work, in particular the Office of Nonproliferation and International Security, Next Generation Safeguards Initiative and the Office of Nonproliferation and Verification Research and Development. The Department of Energy, Office of Nuclear Energy partially funded the dilutions. This work is authorized for publication by Pacific Northwest National Laboratory under release number PNNL-SA-91863. NR 16 TC 1 Z9 1 U1 0 U2 5 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0969-8043 J9 APPL RADIAT ISOTOPES JI Appl. Radiat. Isot. PD DEC PY 2013 VL 82 BP 181 EP 187 DI 10.1016/j.apradiso.2013.08.006 PG 7 WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Chemistry; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA 277FI UT WOS:000328804000030 PM 24035928 ER PT J AU Feindt, U Kerschhaggl, M Kowalski, M Aldering, G Antilogus, P Aragon, C Bailey, S Baltay, C Bongard, S Buton, C Canto, A Cellier-Holzem, F Childress, M Chotard, N Copin, Y Fakhouri, HK Gangler, E Guy, J Kim, A Nugent, P Nordin, J Paech, K Pain, R Pecontal, E Pereira, R Perlmutter, S Rabinowitz, D Rigault, M Runge, K Saunders, C Scalzo, R Smadja, G Tao, C Thomas, RC Weaver, BA Wu, C AF Feindt, U. Kerschhaggl, M. Kowalski, M. Aldering, G. Antilogus, P. Aragon, C. Bailey, S. Baltay, C. Bongard, S. Buton, C. Canto, A. Cellier-Holzem, F. Childress, M. Chotard, N. Copin, Y. Fakhouri, H. K. Gangler, E. Guy, J. Kim, A. Nugent, P. Nordin, J. Paech, K. Pain, R. Pecontal, E. Pereira, R. Perlmutter, S. Rabinowitz, D. Rigault, M. Runge, K. Saunders, C. Scalzo, R. Smadja, G. Tao, C. Thomas, R. C. Weaver, B. A. Wu, C. TI Measuring cosmic bulk flows with Type Ia supernovae from the Nearby Supernova Factory SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE cosmology: observations; cosmological parameters; large-scale structure of Universe; supernovae: general ID HUBBLE-SPACE-TELESCOPE; HIGH-REDSHIFT SUPERNOVAE; PECULIAR VELOCITY-FIELD; LIGHT-CURVE SHAPES; X-RAY; HOST GALAXIES; DATA SET; STATISTICAL SIGNIFICANCE; SHAPLEY SUPERCLUSTER; ELLIPTIC GALAXIES AB Context. Our Local Group of galaxies appears to be moving relative to the cosmic microwave background with the source of the peculiar motion still uncertain. While in the past this has been studied mostly using galaxies as distance indicators, the weight of Type Ia supernovae (SNe Ia) has increased recently with the continuously improving statistics of available low-redshift supernovae. Aims. We measured the bulk flow in the nearby universe (0.015 < z < 0.1) using 117 SNe Ia observed by the Nearby Supernova Factory, as well as the Union2 compilation of SN Ia data already in the literature. Methods. The bulk flow velocity was determined from SN data binned in redshift shells by including a coherent motion (dipole) in a cosmological fit. Additionally, a method of spatially smoothing the Hubble residuals was used to verify the results of the dipole fit. To constrain the location and mass of a potential mass concentration (e. g., the Shapley supercluster) responsible for the peculiar motion, we fit a Hubble law modified by adding an additional mass concentration. Results. The analysis shows a bulk flow that is consistent with the direction of the CMB dipole up to z similar to 0 : 06, thereby doubling the volume over which conventional distance measures are sensitive to a bulk flow. We see no significant turnover behind the center of the Shapley supercluster. A simple attractor model in the proximity of the Shapley supercluster is only marginally consistent with our data, suggesting the need for another, more distant source. In the redshift shell 0.06 < z < 0.1, we constrain the bulk flow velocity to <= 240 km s(-1) (68% confidence level) for the direction of the CMB dipole, in contradiction to recent claims of the existence of a large-amplitude dark flow. C1 [Feindt, U.; Kerschhaggl, M.; Kowalski, M.; Buton, C.; Paech, K.] Univ Bonn, Inst Phys, D-53115 Bonn, Germany. [Aldering, G.; Aragon, C.; Bailey, S.; Fakhouri, H. K.; Kim, A.; Nordin, J.; Perlmutter, S.; Runge, K.; Saunders, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. [Antilogus, P.; Bongard, S.; Canto, A.; Cellier-Holzem, F.; Guy, J.; Pain, R.; Wu, C.] Univ Paris 07, Univ Paris 06, Lab Phys Nucl & Hautes Energies, CNRS,IN2P3, F-75252 Paris 05, France. [Baltay, C.; Rabinowitz, D.] Yale Univ, Dept Phys, New Haven, CT 06250 USA. [Childress, M.; Scalzo, R.] Australian Natl Univ, Res Sch Astron & Astrophys, Canberra, ACT 2611, Australia. [Chotard, N.; Copin, Y.; Gangler, E.; Pereira, R.; Rigault, M.; Smadja, G.] Univ Lyon 1, F-69622 Villeurbanne, France. [Chotard, N.; Copin, Y.; Gangler, E.; Pereira, R.; Rigault, M.; Smadja, G.] CNRS, IN2P3, Inst Phys Nucl Lyon, F-69622 Lyon, France. [Fakhouri, H. K.; Perlmutter, S.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Nugent, P.; Thomas, R. C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Cosmol Ctr, Computat Res Div, Berkeley, CA 94720 USA. [Nugent, P.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Nordin, J.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Pecontal, E.] Univ Lyon 1, Ctr Rech Astron Lyon, F-69561 St Genis Laval, France. [Tao, C.] Ctr Phys Particules Marseille, F-13288 Marseille 09, France. [Tao, C.] Tsinghua Univ, Tsinghua Ctr Astrophys, Beijing 100084, Peoples R China. [Weaver, B. A.] NYU, Ctr Cosmol & Particle Phys, New York, NY 10003 USA. [Wu, C.] Chinese Acad Sci, Natl Astron Observ, Beijing 100012, Peoples R China. RP Feindt, U (reprint author), Univ Bonn, Inst Phys, Nussallee 12, D-53115 Bonn, Germany. EM feindt@physik.uni-bonn.de; mkersch@physik.uni-bonn.de RI Copin, Yannick/B-4928-2015; Perlmutter, Saul/I-3505-2015; OI Copin, Yannick/0000-0002-5317-7518; Perlmutter, Saul/0000-0002-4436-4661; Scalzo, Richard/0000-0003-3740-1214 FU CNRS/IN2P3 in France; CNRS/INSU in France; CNRS/PNC in France; DFG [TRR33]; National Natural Science Foundation of China [10903010]; Bonn-Cologne Graduate School of Physics and Astronomy; Lyon Institute of Origins [ANR-10-LABX-66]; Office of Science, Office of High Energy and Nuclear Physics; Office of Advanced Scientific Computing Research, of the U.S. Department of Energy (DOE) [DE-FG02-92ER40704, DE-AC02-05CH11231, DE-FG02-06ER06-04]; Gordon & Betty Moore Foundation; National Science Foundation [AST-0407297, 0087344, 0426879]; France-Berkeley Fund; Region Rhone-Alpes FX We are grateful to the technical and scientific staff of the University of Hawaii 2.2-m telescope for their assistance in obtaining these data. D. Birchall assisted with acquisition of the data presented here. We also thank the people of Hawaii for access to Mauna Kea. This work was supported in France by CNRS/IN2P3, CNRS/INSU, CNRS/PNC, and used the resources of the IN2P3 computer center. This work was supported by the DFG through TRR33 "The Dark Universe", and by National Natural Science Foundation of China (grant 10903010). U. Feindt acknowledges support by the Bonn-Cologne Graduate School of Physics and Astronomy. C. Wu acknowledges support from the National Natural Science Foundation of China grant 10903010. The IPNL collaborators acknowledge support from the Lyon Institute of Origins under grant ANR-10-LABX-66. This work was also supported by the Director, Office of Science, Office of High Energy and Nuclear Physics and the Office of Advanced Scientific Computing Research, of the U.S. Department of Energy (DOE) under Contract Nos. DE-FG02-92ER40704, DE-AC02-05CH11231, DE-FG02-06ER06-04, and DE-AC02-05CH11231; by a grant from the Gordon & Betty Moore Foundation; by National Science Foundation Grant Nos. AST-0407297 (QUEST), and 0087344 & 0426879 (HPWREN); the France-Berkeley Fund; by an Explora'Doc Grant by the Region Rhone-Alpes. NR 92 TC 25 Z9 25 U1 0 U2 7 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 0004-6361 EI 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD DEC PY 2013 VL 560 AR A90 DI 10.1051/0004-6361/201321880 PG 12 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 276MN UT WOS:000328754500090 ER PT J AU Origlia, L Oliva, E Maiolino, R Mucciarelli, A Baffa, C Biliotti, V Bruno, P Falcini, G Gavriousev, V Ghinassi, F Giani, E Gonzalez, M Leone, F Lodi, M Massi, F Montegriffo, P Mochi, I Pedani, M Rossetti, E Scuderi, S Sozzi, M Tozzi, A AF Origlia, L. Oliva, E. Maiolino, R. Mucciarelli, A. Baffa, C. Biliotti, V. Bruno, P. Falcini, G. Gavriousev, V. Ghinassi, F. Giani, E. Gonzalez, M. Leone, F. Lodi, M. Massi, F. Montegriffo, P. Mochi, I. Pedani, M. Rossetti, E. Scuderi, S. Sozzi, M. Tozzi, A. TI GIANO-TNG spectroscopy of red supergiants in the young star cluster RSGC2 SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE techniques: spectroscopic; supergiants; stars: abundances; infrared: stars ID RESOLUTION INFRARED-SPECTRA; BULGE GLOBULAR-CLUSTERS; CHEMICAL ABUNDANCES; GALACTIC-CENTER; LINE IDENTIFICATIONS; COOL STARS; GALAXY; METALLICITY; ATMOSPHERES; CEPHEIDS AB Aims. The inner disk of the Galaxy has a number of young star clusters dominated by red supergiants that are heavily obscured by dust extinction and observable only at infrared wavelengths. These clusters are important tracers of the recent star formation and chemical enrichment history in the inner Galaxy. Methods. During the technical commissioning and as a first science verification of the GIANO spectrograph at the Telescopio Nazionale Galileo, we seemed high-resolution (R similar or equal to 50 000) near-infrared spectra of three red supergiants in the young Scutum cluster RSGC2. Results. Taking advantage of the full YJHK spectral coverage of GIANO in a single exposure, we were able to identify several tens of atomic and molecular lines suitable for chemical abundance determinations. By means of spectral synthesis and line equivalent width measurements, we obtained abundances of Fe and other iron-peak elements such as V. Cr, Ni, of alpha (O, Mg, Si, Ca and Ti) and other light elements (C, N. Na, Al, K, Sc), and of some s-process elements (Y, Sr). We found iron abundances between half and one third solar and solar-scaled [X/Fe] abundance patterns of iron-peak, alpha and most of the light elements, consistent with a thin-disk chemistry. We found a depletion of [C/Fe] and enhancement of [N/Fe], consistent with CN burning, and low C-12/C-13 abundance ratios (between 9 and 11), requiring extra-mixing processes in the stellar interiors during the post-main-sequence evolution. Finally, we found a slight [Sr/Fe] enhancement and a slight [Y-Fe] depletion (by a factor of <= 2),with respect to solar. C1 [Origlia, L.; Montegriffo, P.] INAF Osservatorio Astron Bologna, I-40127 Bologna, Italy. [Oliva, E.; Baffa, C.; Biliotti, V.; Falcini, G.; Gavriousev, V.; Giani, E.; Massi, F.; Sozzi, M.; Tozzi, A.] INAF Osservatorio Astrofis Arcetri, I-50125 Florence, Italy. [Maiolino, R.] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England. [Mucciarelli, A.; Rossetti, E.] Univ Bologna, Dept Phys & Astron, I-40127 Bologna, Italy. [Bruno, P.; Scuderi, S.] INAF Osservatorio Astrofis Catania, I-95123 Catania, Italy. [Ghinassi, F.; Gonzalez, M.; Lodi, M.; Pedani, M.] INAF TNG, ORM Astron Observ, Garafia 38787, TF, Spain. [Leone, F.] Univ Catania, Dept Phys & Astron, I-95123 Catania, Italy. [Mochi, I.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Origlia, L (reprint author), INAF Osservatorio Astron Bologna, Via Ranzani 1, I-40127 Bologna, Italy. EM livia.origlia@oabo.inaf.it RI ORIGLIA, LIVIA/O-9883-2015; Tozzi, Andrea/A-4983-2012; OI Oliva, Ernesto/0000-0002-9123-0412; Giani, Elisabetta/0000-0003-2763-9560; ORIGLIA, LIVIA/0000-0002-6040-5849; Baffa, Carlo/0000-0002-4935-100X; Gavryusev, Vladimir/0000-0002-7029-6017; Scuderi, Salvatore/0000-0002-8637-2109; Montegriffo, Paolo/0000-0001-5013-5948; Tozzi, Andrea/0000-0002-6725-3825; Massi, Fabrizio/0000-0001-6407-8032 FU National Aeronautics and Space Administration; National Science Foundation; [TECNO-INAF-2011] FX Part of this work was supported by the grant TECNO-INAF-2011. This publication makes use of data products from the Two Micron All Sky Survey, which is a joint project of the University of Massachusetts and the Infrared Processing and Analysis Center/California Institute of Technology, funded by the National Aeronautics and Space Administration and the National Science Foundation. We thank Ben Davies for his carefull referee report. NR 32 TC 10 Z9 10 U1 0 U2 1 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 0004-6361 EI 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD DEC PY 2013 VL 560 AR A46 DI 10.1051/0004-6361/201322586 PG 8 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 276MN UT WOS:000328754500046 ER PT J AU Rigault, M Copin, Y Aldering, G Antilogus, P Aragon, C Bailey, S Baltay, C Bongard, S Buton, C Canto, A Cellier-Holzem, F Childress, M Chotard, N Fakhouri, HK Feindt, U Fleury, M Gangler, E Greskovic, P Guy, J Kim, AG Kowalski, M Lombardo, S Nordin, J Nugent, P Pain, R Pecontal, E Pereira, R Perlmutter, S Rabinowitz, D Runge, K Saunders, C Scalzo, R Smadja, G Tao, C Thomas, RC Weaver, BA AF Rigault, M. Copin, Y. Aldering, G. Antilogus, P. Aragon, C. Bailey, S. Baltay, C. Bongard, S. Buton, C. Canto, A. Cellier-Holzem, F. Childress, M. Chotard, N. Fakhouri, H. K. Feindt, U. Fleury, M. Gangler, E. Greskovic, P. Guy, J. Kim, A. G. Kowalski, M. Lombardo, S. Nordin, J. Nugent, P. Pain, R. Pecontal, E. Pereira, R. Perlmutter, S. Rabinowitz, D. Runge, K. Saunders, C. Scalzo, R. Smadja, G. Tao, C. Thomas, R. C. Weaver, B. A. CA Nearby Supernova Factory TI Evidence of environmental dependencies of Type Ia supernovae from the Nearby Supernova Factory indicated by local H alpha SO ASTRONOMY & ASTROPHYSICS LA English DT Article DE cosmology: observations ID DIGITAL SKY SURVEY; STAR-FORMATION HISTORY; LIGHT-CURVE SHAPES; HOST GALAXIES; HUBBLE RESIDUALS; ABSOLUTE MAGNITUDES; STELLAR MASS; DUST; CONSTRAINTS; EMISSION AB Context. Use of Type Ia supernovae (SNe Ia) as distance indicators has proven to be a powerful technique for measuring the dark-energy equation of state. However, recent studies have highlighted potential biases correlated with the global properties of their host galaxies, large enough to induce systematic errors into such cosmological measurements if not properly treated. Aims. We study the host galaxy regions in close proximity to SNe Ia in order to analyze relations between the properties of SN Ia events and environments where their progenitors most likely formed. In this paper we focus on local H alpha emission as an indicator of young progenitor environments. Methods. The Nearby Supernova Factory has obtained flux-calibrated spectral timeseries for SNe Ia using integral field spectroscopy. These observations enabled the simultaneous measurement of the SN and its immediate vicinity. For 89 SNe Ia we measured or set limits on H alpha emission, used as a tracer of ongoing star formation, within a 1 kpc radius around each SN. This constitutes the first direct study of the local environment for a large sample of SNe Ia with accurate luminosity, color, and stretch measurements. Results. Our local star formation measurements provide several critical new insights. We find that SNe Ia with local H alpha emission are redder by 0.036 +/- 0.017 mag, and that the previously noted correlation between stretch and host mass is driven entirely by the SNe Ia coming from locally passive environments, in particular at the low-stretch end. There is no such trend for SNe Ia in locally star-forming environments. Our most important finding is that the mean standardized brightness for SNe Ia with local H alpha emission is 0.094 +/- 0.031 mag fainter on average than for those without. This offset arises from a bimodal structure in the Hubble residuals, with one mode being shared by SNe Ia in all environments and the other one exclusive to SNe Ia in locally passive environments. This structure also explains the previously known host-mass bias. We combine the star formation dependence of this bimodality with the cosmic star formation rate to predict changes with redshift in the mean SN Ia brightness and the host-mass bias. The strong change predicted is confirmed using high-redshift SNe Ia from the literature. Conclusions. The environmental dependences in SN Ia Hubble residuals and color found here point to remaining systematic errors in the standardization of SNe Ia. In particular, the observed brightness offset associated with local H alpha emission is predicted to cause a significant bias in current measurements of the dark energy equation of state. Recognition of these effects offers new opportunities to improve SNe Ia as cosmological probes. For instance, we note that the SNe Ia associated with local H alpha emission are more homogeneous, resulting in a brightness dispersion of only 0.105 +/- 0.012 mag. C1 [Rigault, M.; Copin, Y.; Chotard, N.; Gangler, E.; Pereira, R.; Smadja, G.] Univ Lyon 1, CNRS, IN2P3, Inst Phys Nucl Lyon, F-69622 Villeurbanne, France. [Aldering, G.; Aragon, C.; Bailey, S.; Fakhouri, H. K.; Kim, A. G.; Nordin, J.; Perlmutter, S.; Runge, K.; Saunders, C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. [Antilogus, P.; Bongard, S.; Canto, A.; Cellier-Holzem, F.; Fleury, M.; Guy, J.; Pain, R.] Univ Paris 07, Univ Paris 06, Lab Phys Nucl & Hautes Energies, CNRS,IN2P3, F-75252 Paris 05, France. [Baltay, C.; Rabinowitz, D.] Yale Univ, Dept Phys, New Haven, CT 06520 USA. [Buton, C.; Feindt, U.; Greskovic, P.; Kowalski, M.; Lombardo, S.] Univ Bonn, Inst Phys, D-53115 Bonn, Germany. [Childress, M.; Scalzo, R.] Australian Natl Univ, Res Sch Astron & Astrophys, Mt Stromlo Observ, Weston, ACT 2611, Australia. [Fakhouri, H. K.; Perlmutter, S.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Nordin, J.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Nugent, P.; Thomas, R. C.] Lawrence Berkeley Natl Lab, Computat Res Div, Computat Cosmol Ctr, Berkeley, CA 94611 USA. [Nugent, P.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Pecontal, E.] Univ Lyon 1, Ctr Rech Astron Lyon, F-69561 St Genis Laval, France. [Tao, C.] Tsinghua Univ, Tsinghua Ctr Astrophys, Beijing 100084, Peoples R China. [Tao, C.] Ctr Phys Particules Marseille, F-13288 Marseille 09, France. [Weaver, B. A.] NYU, Ctr Cosmol & Particle Phys, New York, NY 10003 USA. RP Rigault, M (reprint author), Univ Lyon 1, CNRS, IN2P3, Inst Phys Nucl Lyon, F-69622 Villeurbanne, France. EM rigault@ipnl.in2p3.fr RI Copin, Yannick/B-4928-2015; Perlmutter, Saul/I-3505-2015 OI Copin, Yannick/0000-0002-5317-7518; Perlmutter, Saul/0000-0002-4436-4661 FU Lyon Institute of Origins [ANR-10-LABX-66]; French Rhone-Alpes region [Explo'ra doc 11-015443-03]; Office of Science, Office of High Energy Physics, of the US Department of Energy [DE-AC02-05CH11231]; Gordon & Betty Moore Foundation; CNRS/INSU; PNCG; DFG [TRR33]; Office of Science, Office of Advanced Scientific Computing Research, of the US Department of Energy [DE-AC02-05CH11231]; National Science Foundation [ANI-0087344]; University of California, San Diego; NASA [NAS5-98034]; GALEX Archival Research Grant [08-GALEX508-0008, GI5-047]; CNRS/IN2P3 FX We thank Dan Birchall for observing assistance, the technical and scientific staffs of the Palomar Observatory, the High Performance Wireless Radio Network (HPWREN), and the University of Hawaii 2.2 m telescope. We recognize the significant cultural role of Mauna Kea within the indigenous Hawaiian community, and we appreciate the opportunity to conduct observations from this revered site. This research was conducted within the framework of the Lyon Institute of Origins under grant ANR-10-LABX-66. M. R. thanks French Rhone-Alpes region for support from its grant Explo'ra doc 11-015443-03. This work was supported by the Director, Office of Science, Office of High Energy Physics, of the US Department of Energy under Contract No. DE-AC02-05CH11231; by a grant from the Gordon & Betty Moore Foundation; in France by support from CNRS/IN2P3, CNRS/INSU, and PNCG; and in Germany by the DFG through TRR33 "The Dark Universe". Some results were obtained using resources and support from the National Energy Research Scientific Computing Center, supported by the Director, Office of Science, Office of Advanced Scientific Computing Research, of the US Department of Energy under Contract No. DE-AC02-05CH11231. HPWREN is funded by National Science Foundation Grant Number ANI-0087344, and the University of California, San Diego. Based in part on observations made with the NASA Galaxy Evolution Explorer, operated for NASA by the California Institute of Technology under NASA contract NAS5-98034, with analysis supported by GALEX Archival Research Grant #08-GALEX508-0008 for program GI5-047 (PI: Aldering). NR 72 TC 33 Z9 33 U1 0 U2 7 PU EDP SCIENCES S A PI LES ULIS CEDEX A PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A, FRANCE SN 0004-6361 EI 1432-0746 J9 ASTRON ASTROPHYS JI Astron. Astrophys. PD DEC PY 2013 VL 560 AR A66 DI 10.1051/0004-6361/201322104 PG 17 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 276MN UT WOS:000328754500066 ER PT J AU Lennen, RM Pfleger, BF AF Lennen, Rebecca M. Pfleger, Brian F. TI Microbial production of fatty acid-derived fuels and chemicals SO CURRENT OPINION IN BIOTECHNOLOGY LA English DT Review ID ENGINEERING ESCHERICHIA-COLI; WAX ESTER SYNTHASES; ACYL-COA REDUCTASE; ADVANCED BIOFUELS; HETEROLOGOUS EXPRESSION; LIPID BIOSYNTHESIS; ALCOHOL; ENZYME; GENE; POLYHYDROXYALKANOATE AB Fatty acid metabolism is an attractive route to produce liquid transportation fuels and commodity oleochemicals from renewable feedstocks. Recently, genes and enzymes, which comprise metabolic pathways for producing fatty acid-derived compounds (e.g. esters, alkanes, olefins, ketones, alcohols, polyesters) have been elucidated and used in engineered microbial hosts. The resulting strains often generate products at low percentages of maximum theoretical yields, leaving significant room for metabolic engineering. Economically viable processes will require strains to approach theoretical yields, particularly for replacement of petroleum-derived fuels. This review will describe recent progress toward this goal, highlighting the scientific discoveries of each pathway, ongoing biochemical studies to understand each enzyme, and metabolic engineering strategies that are being used to improve strain performance. C1 [Lennen, Rebecca M.; Pfleger, Brian F.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. [Lennen, Rebecca M.; Pfleger, Brian F.] Univ Wisconsin, US DOE, Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. RP Pfleger, BF (reprint author), Univ Wisconsin, Dept Chem & Biol Engn, 1415 Engn Dr,Room 3629, Madison, WI 53706 USA. EM pfleger@engr.wisc.edu FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Sciences) [DE-FC02-07ER64494]; National Science Foundation [CBET-1149678]; Department of Chemical and Biological Engineering Dahlke-Hougen Fellowship FX This manuscript was funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Sciences DE-FC02-07ER64494) and the National Science Foundation (CBET-1149678). R.M.L. was supported as a trainee in the Chemistry-Biology Interface Training Program (NIH) and by the Department of Chemical and Biological Engineering Dahlke-Hougen Fellowship. NR 56 TC 46 Z9 47 U1 5 U2 93 PU CURRENT BIOLOGY LTD PI LONDON PA 84 THEOBALDS RD, LONDON WC1X 8RR, ENGLAND SN 0958-1669 EI 1879-0429 J9 CURR OPIN BIOTECH JI Curr. Opin. Biotechnol. PD DEC PY 2013 VL 24 IS 6 BP 1044 EP 1053 DI 10.1016/j.copbio.2013.02.028 PG 10 WC Biochemical Research Methods; Biotechnology & Applied Microbiology SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology GA 277GE UT WOS:000328806200013 PM 23541503 ER PT J AU Azimi, N Weng, W Takoudis, C Zhang, ZC AF Azimi, Nasim Weng, Wei Takoudis, Christos Zhang, Zhengcheng TI Improved performance of lithium-sulfur battery with fluorinated electrolyte SO ELECTROCHEMISTRY COMMUNICATIONS LA English DT Article DE Fluorinated ether; Shuttling effect; Self-discharge; Lithium sulfur battery ID IONIC LIQUID ELECTROLYTE; GLYCOL) DIMETHYL ETHER; CARBON; CATHODE; PARTICLES; ANODES; CELLS AB An organo-fluorine compound, 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropyl ether (TTE), was investigated for the first time as the electrolyte solvent in the lithium-sulfur battery. The new fluorinated electrolyte suppressed the deleterious shuttling effect and improved the capacity retention and coulombic efficiency in cell tests. In addition, it was found to eliminate the self-discharge of the lithium-sulfur battery. (C) 2013 Elsevier B.V. All rights reserved. C1 [Azimi, Nasim; Weng, Wei; Zhang, Zhengcheng] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA. [Azimi, Nasim; Takoudis, Christos] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA. [Azimi, Nasim; Takoudis, Christos] Univ Illinois, Dept Bioengn, Chicago, IL 60607 USA. RP Zhang, ZC (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM zzhang@anl.gov FU Vehicle Technologies Office, U.S. Department of Energy; Argonne, a U.S. Department of Energy lab [DE-AC02-06CH11357] FX This research is supported by Vehicle Technologies Office, U.S. Department of Energy. Argonne, a U.S. Department of Energy lab, is operated by UChicago Argonne, LLC under contract DE-AC02-06CH11357. We thank Dr. Shengshui Zhang from US Army Research Lab for the technical discussions. NR 26 TC 42 Z9 42 U1 6 U2 72 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 1388-2481 EI 1873-1902 J9 ELECTROCHEM COMMUN JI Electrochem. Commun. PD DEC PY 2013 VL 37 BP 96 EP 99 DI 10.1016/j.elecom.2013.10.020 PG 4 WC Electrochemistry SC Electrochemistry GA 281FP UT WOS:000329085700025 ER PT J AU Black, JD AF Black, Jeffrey D. TI Conference Comments by the General Chair SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Editorial Material C1 Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Black, JD (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. NR 0 TC 0 Z9 0 U1 1 U2 4 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9499 EI 1558-1578 J9 IEEE T NUCL SCI JI IEEE Trans. Nucl. Sci. PD DEC PY 2013 VL 60 IS 6 BP 4038 EP 4041 DI 10.1109/TNS.2013.2291449 PN 1 PG 4 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279NY UT WOS:000328967900001 ER PT J AU Edwards, AH Barnaby, H Pineda, AC Schultz, PA AF Edwards, Arthur H. Barnaby, Hugh Pineda, Andrew C. Schultz, Peter A. TI Interface Effects on Total Energy Calculations for Radiation-Induced Defects SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 50th annual IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 08-12, 2013 CL San Francisco, CA DE Electronic Structure; radiation-induced point defects ID PERIODIC BOUNDARY-CONDITIONS; HYDROGEN; RELAXATION; SILICA; SIO2 AB We present a new, approximate technique for estimating the polarization energy of point defects near interfaces in layered systems using semiconductor device simulation combined with a finite element quadrature technique. We show that we recapture the original, spherical Jost approximation in a homogeneous, infinite solid, as well as reproducing the exact result for a point charge near the interface of two dielectrics. We apply this technique to the silicon-silicon dioxide system for doped substrates, and for devices under bias. We show that the correction to calculated, bulk defect levels depends mildly on the distance from the interface. It depends more strongly on the substrate doping density. Finally, there is a significant dependence on gate bias. These results must be considered for proposed models for negative bias temperature instability (NBTI) that invoke tunneling from the silicon band edges into localized oxide traps. C1 [Edwards, Arthur H.] Air Force Res Lab, Space Vehicles Directorate, Albuquerque, NM 87116 USA. [Barnaby, Hugh] Arizona State Univ, Dept Elect & Comp Engn, Tempe, AZ 85287 USA. [Pineda, Andrew C.] Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87117 USA. [Schultz, Peter A.] Sandia Natl Labs, Adv Device Technlol Dept, Albuquerque, NM 87185 USA. RP Edwards, AH (reprint author), Air Force Res Lab, Space Vehicles Directorate, Albuquerque, NM 87116 USA. EM hbarnaby@asu.edu FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX It is a pleasure to thank Prof. W. B. Fowler for his comments about the manuscript, and for his insights into the importance of polarization in defect theory. 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 National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 36 TC 0 Z9 0 U1 1 U2 14 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 DEC PY 2013 VL 60 IS 6 BP 4109 EP 4115 DI 10.1109/TNS.2013.2287882 PN 1 PG 7 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279NY UT WOS:000328967900010 ER PT J AU McLain, ML Hartman, F Zarick, TA Hjalmarson, HP Gleason, JD McDonald, K Sheridan, TJ AF McLain, Michael L. Hartman, Fred Zarick, Tom A. Hjalmarson, Harold P. Gleason, Joseph D. McDonald, Kyle Sheridan, Tim J. TI Effects of High Dose Rate Ionizing Radiation on Fused Silica and Sapphire Films SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 50th annual IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 08-12, 2013 CL San Francisco, CA DE Dielectrics; high dose rate ionizing radiation; linear accelerator (LINAC); radiation-induced conductivity (RIC); RIC coefficient (k(c)); transient radiation effects ID INDUCED CONDUCTIVITY; CHARGE-CARRIERS; INSULATORS AB The effects of high dose rate electron beam exposures on the electrical conductivity of fused silica and sapphire films are investigated via modern experimental techniques. Transient measurements have been obtained for dose rates ranging from 3x10(5) rad(Si)/s to 1x10(10) rad(Si)/s and for pulse widths ranging from 50 ns to 500 ns. The data indicate that the radiation-induced conductivity (RIC) has a varying power-law relationship with dose rate (i.e., the power-law relationship for low dose rates is different than for high dose rates) and that the RIC coefficient (k(c)) increases at lower dose rates, peaks, and then decreases at higher dose rates. It is also shown that the RIC response of each film increases several orders of magnitude during a high-intensity ionizing radiation exposure and is linearly dependent on applied bias. Two-dimensional (2-D) numerical simulations are used to qualitatively capture the observed RIC response and provide insight into the physics of the induced current transients. C1 [McLain, Michael L.; Hartman, Fred; Zarick, Tom A.; Hjalmarson, Harold P.; McDonald, Kyle; Sheridan, Tim J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Gleason, Joseph D.] Arizona State Univ, Sch Elect Comp & Energy Engn, Tempe, AZ 85287 USA. RP McLain, ML (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mlmclai@sandia.gov; efhart@sandia.gov; tazaric@sandia.gov; hphjalm@sandia.gov; gleasonj@unm.edu; jkmcdon@sandia.gov; tjsheri@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 23 TC 0 Z9 0 U1 1 U2 5 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 DEC PY 2013 VL 60 IS 6 BP 4116 EP 4121 DI 10.1109/TNS.2013.2280578 PN 1 PG 6 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279NY UT WOS:000328967900011 ER PT J AU Bagatin, M Gerardin, S Paccagnella, A Ferlet-Cavrois, V Schwank, JR Shaneyfelt, MR Visconti, A AF Bagatin, Marta Gerardin, Simone Paccagnella, Alessandro Ferlet-Cavrois, Veronique Schwank, James R. Shaneyfelt, Marty R. Visconti, Angelo TI Proton-Induced Upsets in SLC and MLC NAND Flash Memories SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 50th annual IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 08-12, 2013 CL San Francisco, CA DE Flash memories; floating gate cells; protons; single event effect ID FLOATING-GATE CELLS; CROSS-SECTION; DEPENDENCE AB We investigate proton-induced upsets in state-of-the-art NAND Flash memories, down to the 25-nm node. The most striking result is the opposite behavior of Multi-Level Cell (MLC) and Single-Level Cell (SLC) devices, in terms of floating gate error cross section as a function of proton energy. In fact, the cross section increases with proton energy in SLC whereas it decreases in MLC. The reason for this behavior is studied through comparison of heavy-ion data and device simulations. The main factors that determine proton energy dependence are discussed, such as the energy dependence of nuclear cross section between protons and chip materials, the LET, energy, and angular distributions of the generated secondaries, but also the heavy-ion and total dose response of the studied devices. Proton irradiation effects in the control circuitry of NAND Flash memories are shown as well. C1 [Bagatin, Marta; Gerardin, Simone; Paccagnella, Alessandro] Univ Padua, RREACT Grp, Dipartimento Ingn Informaz, I-35131 Padua, Italy. [Bagatin, Marta; Paccagnella, Alessandro] Ist Nazl Fis Nucl, I-35131 Padua, Italy. [Ferlet-Cavrois, Veronique] TEC QEC, ESA ESTEC, NL-2200 AG Noordwijk, Netherlands. [Schwank, James R.; Shaneyfelt, Marty R.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Visconti, Angelo] Micron Technol Proc R&D, I-20864 Agrate Brianza, MI, Italy. RP Bagatin, M (reprint author), Univ Padua, RREACT Grp, Dipartimento Ingn Informaz, I-35131 Padua, Italy. FU ESA [4000103347/11/NL/PA]; Defense Threat reduction Agency; U.S. Department of Energy; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported in part by ESA under contract 4000103347/11/NL/PA. The portion of the work performed at Sandia National Laboratories was supported by the Defense Threat reduction Agency and the U.S. 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 21 TC 5 Z9 5 U1 0 U2 9 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 DEC PY 2013 VL 60 IS 6 BP 4130 EP 4135 DI 10.1109/TNS.2013.2290033 PN 1 PG 6 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279NY UT WOS:000328967900013 ER PT J AU Rech, P Fairbanks, TD Quinn, HM Carro, L AF Rech, Paolo Fairbanks, Thomas D. Quinn, Heather M. Carro, Luigi TI Threads Distribution Effects on Graphics Processing Units Neutron Sensitivity SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 50th annual IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 08-12, 2013 CL San Francisco, CA DE Fault-tolerance; GPU; neutron sensitivity; parallel processors; reliability AB Graphic Processing Units offer the possibility of executing several threads in parallel, providing the user with higher throughput with respect to traditional multi-core processors. However, the additional resources required to schedule and handle the parallel processes may have the countermeasure of making GPUs more prone to be corrupted by neutrons. The reported experimental results prove that un-optimized thread distribution may exacerbate the device output error rate. As demonstrated, increasing the parallel algorithm block size minimizes the GPU neutron-induced output error rate. The GPU parallelism management is then analyzed as a method to increase reliability. C1 [Rech, Paolo; Carro, Luigi] Univ Fed Rio Grande do Sul, Inst Informat, Porto Alegre, RS, Brazil. [Fairbanks, Thomas D.; Quinn, Heather M.] Los Alamos Natl Lab, Intelligence & Space Res Div, Los Alamos, NM 87545 USA. RP Rech, P (reprint author), Univ Fed Rio Grande do Sul, Inst Informat, 9500 Campus Vale Bloco 4, Porto Alegre, RS, Brazil. EM prech@inf.ufrgs.br; fairbanks@lanl.gov; hquinn@lanl.gov; carro@inf.ufrgs.br FU CAPES foundation of the Ministry of Education; CNPq research council of the Ministry of Science and Technology; FAPERGS research agency of the State of Rio Grande do Sul, Brazil; U.S. Department of Energy [DE-AC52-06NA25396] FX This work was supported in part by the CAPES foundation of the Ministry of Education, in part by the CNPq research council of the Ministry of Science and Technology, and in part by the FAPERGS research agency of the State of Rio Grande do Sul, Brazil. This work has been authored by an employee of the Los Alamos National Security, LLC (LANS), operator of the Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396 with the U.S. Department of Energy. This paper is published under LA-UR-13-28048. NR 18 TC 5 Z9 5 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 DEC PY 2013 VL 60 IS 6 BP 4220 EP 4225 DI 10.1109/TNS.2013.2286970 PN 1 PG 6 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279NY UT WOS:000328967900025 ER PT J AU Azambuja, JR Nazar, G Rech, P Carro, L Kastensmidt, FL Fairbanks, T Quinn, H AF Azambuja, Jose Rodrigo Nazar, Gabriel Rech, Paolo Carro, Luigi Kastensmidt, Fernanda Lima Fairbanks, Thomas Quinn, Heather TI Evaluating Neutron Induced SEE in SRAM-Based FPGA Protected by Hardware- and Software-Based Fault Tolerant Techniques SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 50th annual IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 08-12, 2013 CL San Francisco, CA DE Fault tolerance; hybrid fault tolerance techniques; microprocessors; single event effects (SEEs) AB This paper presents an approach to detect SEEs in SRAM-based FPGAs by using software-based techniques combined with a nonintrusive hardware module. We implemented a MIPS-based soft-core processor in a Virtex5 FPGA and hardened it with software-and hardware-based fault tolerance techniques. First fault injection in the configuration memory bitstream was performed in order to verify the feasibility of the proposed approach, detection rates and diagnosis. Furthermore a neutron radiation experiment was performed at LANSCE. Results demonstrate the possibility of employing more flexible fault tolerant techniques to SRAM-based FPGAs with a high detection rate. Comparisons between bitstream fault injection and radiation test is also presented. C1 [Azambuja, Jose Rodrigo] Fundacao Univ Fed Rio Grande, Ctr Ciencias Computacionais, Rio Grande, Brazil. [Nazar, Gabriel; Rech, Paolo; Carro, Luigi; Kastensmidt, Fernanda Lima] Univ Fed Rio Grande do Sul, Inst Informat, PPGC, Porto Alegre, RS, Brazil. [Nazar, Gabriel; Rech, Paolo; Carro, Luigi; Kastensmidt, Fernanda Lima] Univ Fed Rio Grande do Sul, PGMICRO, Porto Alegre, RS, Brazil. [Fairbanks, Thomas; Quinn, Heather] Los Alamos Natl Lab, Intelligence & Space Res Div, Los Alamos, NM 87545 USA. RP Azambuja, JR (reprint author), Fundacao Univ Fed Rio Grande, Ctr Ciencias Computacionais, Rio Grande, Brazil. EM jrazam-buja@furg.br; glnazar@inf.ufrgs.br; prech@inf.ufrgs.br; carro@inf.ufrgs.br; fglima@inf.ufrgs.br; fairbanks@lanl.gov; hquinn@lanl.gov FU CNPq; CAPES; U.S. Department of Energy [DE-AC52-06NA25396] FX This work was supported in part by CNPq and CAPES Brazilian agencies. This work has been authored by an employee of the Los Alamos National Security, LLC (LANS), operator of the Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396 with the U.S. Department of Energy. This paper is published under LA-UR-13-28253. NR 19 TC 2 Z9 2 U1 0 U2 9 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 DEC PY 2013 VL 60 IS 6 BP 4243 EP 4250 DI 10.1109/TNS.2013.2288305 PN 1 PG 8 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279NY UT WOS:000328967900029 ER PT J AU Samsel, IK Zhang, EX Hooten, NC Funkhouser, ED Bennett, WG Reed, RA Schrimpf, RD McCurdy, MW Fleetwood, DM Weller, RA Vizkelethy, G Sun, X Ma, TP Saadat, OI Palacios, T AF Samsel, Isaak K. Zhang, En Xia Hooten, Nicholas C. Funkhouser, Erik D. Bennett, William G. Reed, Robert A. Schrimpf, Ronald D. McCurdy, Michael W. Fleetwood, Daniel M. Weller, Robert A. Vizkelethy, Gyorgy Sun, Xiao Ma, Tso-Ping Saadat, Omair I. Palacios, Tomas TI Charge Collection Mechanisms in AlGaN/GaN MOS High Electron Mobility Transistors SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 50th annual IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 08-12, 2013 CL San Francisco, CA DE Aluminum gallium nitride (AlGaN); charge collection; gallium nitride (GaN); high electron mobility transistor (HEMT); metal-oxide-semiconductor HEMT (MOS-HEMT); single-event transient; TCAD ID TRANSIENTS; FILMS; HBTS AB Charge collection mechanisms in AlGaN/GaN MOS-HEMTs are investigated. Device types include those with no gate oxide, and those with HfO2 and Al2O3 gate oxides. Simultaneous charge collection is observed at the gate and the drain or the source, depending on strike location. Heavy ion data coupled with device simulations show that the introduction of a thin HfO2 layer in the gate stack introduces only a small valence band barrier, reducing but not preventing collection of holes at the gate in HfO2-gate devices. Furthermore, using Al2O3 gate oxide increases the valence band barrier over that of the HfO2, to the point where the radiation-induced transient is not detectable. C1 [Samsel, Isaak K.; Zhang, En Xia; Hooten, Nicholas C.; Funkhouser, Erik D.; Bennett, William G.; Reed, Robert A.; Schrimpf, Ronald D.; McCurdy, Michael W.; Fleetwood, Daniel M.; Weller, Robert A.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37212 USA. [Vizkelethy, Gyorgy] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Sun, Xiao; Ma, Tso-Ping] Yale Univ, Dept Elect Engn, New Haven, CT 06511 USA. [Saadat, Omair I.; Palacios, Tomas] MIT, Dept Elect Engn & Comp Sci, Cambridge, MA 02139 USA. RP Samsel, IK (reprint author), Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37212 USA. EM isaak.k.samsel@vander-bilt.edu RI Schrimpf, Ronald/L-5549-2013; Sun, Xiao/F-5423-2012 OI Schrimpf, Ronald/0000-0001-7419-2701; Sun, Xiao/0000-0002-7913-7186 FU Defense Threat Reduction Agency Basic Research Program [HDTRA1-12-1-0025]; Air Force Research Laboratory through the HiREV program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was sponsored in part by the Defense Threat Reduction Agency Basic Research Program under grant No. HDTRA1-12-1-0025, by the Air Force Research Laboratory through the HiREV program, and was conducted in part using the resources of the Advanced Computing Center for Research and Education (ACCRE) at Vanderbilt University, Nashville, TN.; 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 21 TC 10 Z9 10 U1 0 U2 30 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 DEC PY 2013 VL 60 IS 6 BP 4439 EP 4445 DI 10.1109/TNS.2013.2289383 PN 1 PG 7 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279NY UT WOS:000328967900055 ER PT J AU Hughart, DR Lohn, AJ Mickel, PR Dalton, SM Dodd, PE Shaneyfelt, MR Silva, AI Bielejec, E Vizkelethy, G Marshall, MT McLain, ML Marinella, MJ AF Hughart, David R. Lohn, Andrew J. Mickel, Patrick R. Dalton, Scott M. Dodd, Paul E. Shaneyfelt, Marty R. Silva, Antoinette I. Bielejec, Edward Vizkelethy, Gyorgy Marshall, Michael T. McLain, Michael L. Marinella, Matthew J. TI A Comparison of the Radiation Response of TaOx and TiO2 Memristors SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article; Proceedings Paper CT 50th annual IEEE Nuclear and Space Radiation Effects Conference (NSREC) CY JUL 08-12, 2013 CL San Francisco, CA DE Displacement damage; ionization; memristor; radiation effects; resistive memory; RRAM; tantalum; titanium ID ELECTRICAL CHARACTERISTICS; HARDNESS; MEMORY; DEVICES AB The effects of radiation on memristors created using tantalum oxide and titanium oxide are compared. Both technologies show changes in resistance when exposed to 800 keV Ta ion irradiation at fluences above 10(10) cm(-2). TaOx memristors show a gradual reduction in resistance at high fluences whereas TiO2 memristors show gradual increases in resistance with inconsistent decreases. After irradiation TaOx devices remain fully functional and can even recover resistance with repeated switching. TiO2 devices are more variable and exhibit significant increases and decreases in resistance when switching after irradiation. Irradiation with 28 MeV Si ions causes both technologies to switch from the off-state to the on-state when ionizing doses on the order of 60 Mrad(Si) or greater (as calculated by SRIM) are reached without applying current or voltage to the part. Irradiation with 10 keV X-rays up to doses of 18 Mrad(Si) in a single step show little effect on either technology. TaOx and TiO2 memristors both show high tolerance for displacement damage and ionization damage and are promising candidates for future radiation-hardened non-volatile memory applications. C1 [Hughart, David R.; Lohn, Andrew J.; Mickel, Patrick R.; Dalton, Scott M.; Dodd, Paul E.; Shaneyfelt, Marty R.; Silva, Antoinette I.; Bielejec, Edward; Vizkelethy, Gyorgy; Marshall, Michael T.; McLain, Michael L.; Marinella, Matthew J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Hughart, DR (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM dhughar@sandia.gov FU Sandia National Laboratory's Laboratory Directed Research and Development (LDRD) Program; Defense Threat Reduction Agency; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported in part by Sandia National Laboratory's Laboratory Directed Research and Development (LDRD) Program and the Defense Threat Reduction Agency. 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 22 TC 9 Z9 10 U1 2 U2 43 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 DEC PY 2013 VL 60 IS 6 BP 4512 EP 4519 DI 10.1109/TNS.2013.2285516 PN 1 PG 8 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279NY UT WOS:000328967900066 ER PT J AU Cichalewski, W Branlard, J Schlarb, H Carwardine, J Napieralski, A AF Cichalewski, W. Branlard, J. Schlarb, H. Carwardine, J. Napieralski, A. TI Feedback Control of Loaded Q Values of the Superconducting Cavities at FLASH SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article DE Feedback control; loaded quality factor control; superconducting cavities AB The well-established technology of superconducting niobium cavities (TESLA - TeV-Energy Superconducting Linear Accelerator) finds an increasing number of applications for linear accelerators in high-energy physics experiments. Together with cavity design and manufacturing, control systems for accelerating field parameters were developed. The digital control system developed for cryomodule operation at the Free Electron Laser in Hamburg (FLASH) is able to perform field amplitude and phase regulation with the precision requested for the multiple user experiments carried at FLASH and according to the required laser light parameters. While new experiments (like the International Linear Collider or the European X-FEL) are based on the same technology (and similar control systems), they require additional levels of controlling superconducting structures parameters in order to comply with tighter power budget overheads and finer field regulation requirements. Consequently, the possibility of controlling such parameters as cavity loaded quality factor or resonance frequency is becoming more attractive. The necessity and the benefits of regulating these parameters have been described in [1] and [2]. In this paper, we describe the algorithm for feedback control of the loaded Q in TESLA cavities by means of motor control of the fundamental power coupler. C1 [Cichalewski, W.; Napieralski, A.] Tech Univ Lodz, Dept Microelect & Comp Sci, PL-90924 Lodz, Poland. [Branlard, J.; Schlarb, H.] Deutsch Electronen Synchrotron, D-22607 Hamburg, Germany. [Carwardine, J.] Argonne Natl Lab, Argonne, IL 60439 USA. RP Cichalewski, W (reprint author), Tech Univ Lodz, Dept Microelect & Comp Sci, PL-90924 Lodz, Poland. EM wcichal@dmcs.pl; julien.branlard@desy.de RI Napieralski, Andrzej/M-1621-2016 OI Napieralski, Andrzej/0000-0002-3844-3435 FU European Commission under the EuCARD FP7 Research Infrastructures Grant [227579] FX This work was supported by the European Commission under the EuCARD FP7 Research Infrastructures Grant Agreement 227579. NR 11 TC 0 Z9 0 U1 1 U2 3 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 DEC PY 2013 VL 60 IS 6 BP 4603 EP 4609 DI 10.1109/TNS.2013.2287292 PN 2 PG 7 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279PI UT WOS:000328971500004 ER PT J AU Li, SR Ma, J De Geronimo, G Chen, HC Radeka, V AF Li, Shaorui Ma, Jie De Geronimo, Gianluigi Chen, Hucheng Radeka, Veljko TI LAr TPC Electronics CMOS Lifetime at 300 K and 77 K and Reliability Under Thermal Cycling SO IEEE TRANSACTIONS ON NUCLEAR SCIENCE LA English DT Article DE Cryogenic electronics; hot carriers; lifetime ID HOT-CARRIER DEGRADATION; CHANNEL MOSFETS; N-CHANNEL; P-CHANNEL; TRANSISTORS; GENERATION; CIRCUITS; MODEL; NMOS; SIO2 AB A study of hot-carrier effects (HCE) on the 180-nm CMOS device lifetime has been performed at 300 K and 77 K for Liquid Argon Time Projection Chamber (LAr TPC). Two different measurements were used: accelerated lifetime measurement under severe electric field stress by the drain-source voltage V-ds, and a separate measurement of the substrate current as a function of 1/V-ds. The former verifies the canonical very steep slope of the inverse relation between the lifetime and the substrate current, and the latter confirms that below a certain value of V-ds a lifetime margin of several orders of magnitude can be achieved for the cold electronics TPC readout. The low power ASIC design for LAr TPC falls naturally into this domain, where hot-electron effects are negligible. Lifetime of digital circuits (ac operation) is extended by the inverse duty factor 1/(f(clock)t(eff)) compared to dc operation. This factor is large (> 100) for deep submicron technology and clock frequency needed for TPC readout. As an additional margin, V-ds may be reduced by similar to 10%. Extremely low failure rate (incidence) in previous large experiments demonstrates that surface mount circuit board technology withstands very well even multiple abrupt immersion in liquid nitrogen applied in board testing, and that the total failure incidence in continuous operation over time is very low. C1 [Li, Shaorui; De Geronimo, Gianluigi; Chen, Hucheng; Radeka, Veljko] Brookhaven Natl Lab, Upton, NY 11973 USA. [Ma, Jie] SUNY Stony Brook, Stony Brook, NY 11794 USA. RP Li, SR (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM shaoruili@bnl.gov FU U.S. Department of Energy [DE-AC02-98CH10886] FX This work was supported in part by the U.S. Department of Energy under Contract DE-AC02-98CH10886. NR 27 TC 3 Z9 3 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 DEC PY 2013 VL 60 IS 6 BP 4737 EP 4743 DI 10.1109/TNS.2013.2287156 PN 2 PG 7 WC Engineering, Electrical & Electronic; Nuclear Science & Technology SC Engineering; Nuclear Science & Technology GA 279PI UT WOS:000328971500022 ER PT J AU Im, J Lee, J Loffler, FE AF Im, Jeongdae Lee, Jaejin Loeffler, Frank E. TI Interference of ferric ions with ferrous iron quantification using the ferrozine assay SO JOURNAL OF MICROBIOLOGICAL METHODS LA English DT Article DE Ferrozine; Ferrous; Ferric; Interference ID NITRATE; SOIL AB The ferrozine assay is a widely used colorimetric method for determining soluble iron concentrations. We provide evidence for a heretofore unrecognized interference of ferric ions (Fe3+) on ferrous iron (Fe2+) measurements performed in the dark. Fe3+ concentrations affected the absorbance measurements, which linearly increased with incubation time. (C) 2013 Elsevier B.V. All rights reserved. C1 [Im, Jeongdae; Lee, Jaejin; Loeffler, Frank E.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. [Im, Jeongdae; Lee, Jaejin; Loeffler, Frank E.] Univ Tennessee, Ctr Environm Biotechnol, Knoxville, TN 37996 USA. [Loeffler, Frank E.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. [Loeffler, Frank E.] Univ Tennessee, Oak Ridge, TN 37831 USA. [Loeffler, Frank E.] Oak Ridge Natl Lab UT ORNL, Joint Inst Biol Sci, Oak Ridge, TN 37831 USA. [Loeffler, Frank E.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. RP Loffler, FE (reprint author), Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. EM floeffler@utk.edu RI Im, Jeongdae/K-8500-2013 OI Im, Jeongdae/0000-0002-6871-5366 FU U.S. Department of Energy, Office of Biological and Environmental Research, Subsurface Biogeochemical Research Program FX Financial support for this work was provided by the U.S. Department of Energy, Office of Biological and Environmental Research, Subsurface Biogeochemical Research Program. NR 14 TC 6 Z9 6 U1 7 U2 36 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 DEC PY 2013 VL 95 IS 3 SI SI BP 366 EP 367 DI 10.1016/j.mimet.2013.10.005 PG 2 WC Biochemical Research Methods; Microbiology SC Biochemistry & Molecular Biology; Microbiology GA 280BK UT WOS:000329003500010 PM 24140574 ER PT J AU Wang, ZR Liu, YY Zhang, PJ Zhang, WG Wang, WJ Curr, K Wei, GW Mao, JH AF Wang, Zeran Liu, Yueyong Zhang, Pengju Zhang, Weiguo Wang, Weijing Curr, Kenneth Wei, Guangwei Mao, Jian-Hua TI FAM83D promotes cell proliferation and motility by downregulating tumor suppressor gene FBXW7 SO ONCOTARGET LA English DT Article DE FAM83D; FBXW7; breast cancer; epithelial-mesenchymal transition; invasion ID EPITHELIAL-MESENCHYMAL TRANSITION; FBW7 UBIQUITIN LIGASE; BREAST-CANCER PROGRESSION; COLORECTAL-CANCER; COPY NUMBER; CHROMOSOMAL-ABNORMALITIES; THERAPEUTIC TARGET; MOLECULAR SUBTYPES; MITOTIC SPINDLE; CERVICAL-CANCER AB Amplification of chromosome 20q is frequently found in various types of human cancers, including breast cancer. The list of candidate oncogenes in 20q has expanded over the past decade. Here, we investigate whether FAM83D (family with sequence similarity 83, member D) on chromosome 20q plays any role in breast cancer development. The expression level of FAM83D is significantly elevated in breast cancer cell lines and primary human breast cancers. High expression levels of FAM83D are significantly associated with poor clinical outcome and distant metastasis in breast cancer patients. We show that ectopic expression of FAM83D in human mammary epithelial cells promotes cell proliferation, migration and invasion along with epithelial-mesenchymal transition (EMT). Ablation of FAM83D in breast cancer cells induces apoptosis and consequently inhibits cell proliferation and colony formation. Mechanistic studies reveal that overexpression of FAM83D downregulates FBXW7 expression levels through a physical interaction, which results in elevated protein levels of oncogenic substrates downstream to FBXW7, such as mTOR, whose inhibition by rapamycin can suppress FAM83D-induced cell migration and invasion. The results demonstrate that FAM83D has prognostic value for breast cancer patients and is a novel oncogene in breast cancer development that at least in part acts through mTOR hyper-activation by inhibiting FBXW7. C1 [Wang, Zeran; Liu, Yueyong; Zhang, Pengju; Zhang, Weiguo; Wang, Weijing; Wei, Guangwei; Mao, Jian-Hua] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Wang, Zeran; Curr, Kenneth] Calif State Univ East Bay, Dept Biol, Hayward, CA USA. [Zhang, Pengju] Shandong Univ, Sch Med, Dept Biochem & Mol Biol, Jinan, Shandong, Peoples R China. [Wang, Weijing] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Wei, Guangwei] Shandong Univ, Sch Med, Dept Anat, Jinan, Shandong, Peoples R China. RP Mao, JH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM JHMao@lbl.gov FU National Natural Science Foundation of China [81172528, 31271461]; Ministry of Education of China [20110131110035]; Natural Science Foundation of Shandong Province [ZR2011HM034]; National Institutes of Health, National Cancer Institute [R01 CA116481]; Low Dose Scientific Focus Area, Office of Biological & Environmental Research, US Department of Energy [DE-AC02-05CH11231] FX The authors thank Dr. Erich A Nigg for providing expression constructs of FAM83D, Dr. Bert Vogelstein for providing HCT116 and DLD-1 and their derivative FBXW7-/- cell lines, and Dr. Gary H Karpen for reading and editing manuscript. This work was supported by National Natural Science Foundation of China No. 81172528, 31271461, Doctoral Fund of Ministry of Education of China No. 20110131110035 and Natural Science Foundation of Shandong Province No. ZR2011HM034 (G. Wei); by the National Institutes of Health, National Cancer Institute grant R01 CA116481, and the Low Dose Scientific Focus Area, Office of Biological & Environmental Research, US Department of Energy (DE-AC02-05CH11231) (J.-H. Mao). NR 42 TC 15 Z9 15 U1 0 U2 5 PU IMPACT JOURNALS LLC PI ALBANY PA 6211 TIPTON HOUSE, STE 6, ALBANY, NY 12203 USA SN 1949-2553 J9 ONCOTARGET JI Oncotarget PD DEC PY 2013 VL 4 IS 12 BP 2476 EP 2486 PG 11 WC Oncology; Cell Biology SC Oncology; Cell Biology GA 279CK UT WOS:000328936800028 PM 24344117 ER PT J AU Levin, EM Hanus, R Hanson, M Straszheim, WE Schmidt-Rohr, K AF Levin, E. M. Hanus, R. Hanson, M. Straszheim, W. E. Schmidt-Rohr, K. TI Thermoelectric properties of Ag2Sb2Ge46-xDyxTe50 alloys with high power factor SO PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE LA English DT Article DE alloys; GeTe; nuclear magnetic resonance; thermoelectric properties ID PERFORMANCE BULK THERMOELECTRICS; NUCLEAR-MAGNETIC-RESONANCE; ELECTRONIC-PROPERTIES; GERMANIUM TELLURIDE; BAND STRUCTURE; ENHANCEMENT; PBTE; THERMOPOWER; TRANSITION; SYSTEMS AB A comprehensive study of GeTe-based materials where Ge is replaced by 2at.% Ag, 2at.% Sb, and additionally by 1 or 2at.% Dy (Ag2Sb2Ge46-xDyxTe50 alloys) has been conducted using Seebeck coefficient, electrical resistivity, and thermal conductivity measurements in the temperature range of 300-750K, and X-ray diffraction (XRD) and Te-125 NMR at 300K. According to our data, at approximate to 720K, GeTe, a self-doping degenerate semiconductor, exhibits the highest known power factor (PF) among tellurides, 42Wcm(-1)K(-2), but due to high thermal conductivity, the thermoelectric figure of merit, ZT, is relatively low, approximate to 0.8. Replacement of Ge in GeTe by [Ag+Sb] and Dy enhances the Seebeck coefficient and produces a small increase in carrier concentration deduced from Te-125 NMR spin-lattice relaxation. The PF of Ag2Sb2Ge45Dy1Te50 at approximate to 720K is found to be still high, 40Wcm(-1)K(-2), and due to a reduction in thermal conductivity, ZT reaches 1.2. Our data show that relatively high ZT values in tellurides can be obtained primarily due to high PF while thermal conductivity is moderate. The enhancement of the Seebeck coefficient observed in Ag2Sb2Ge46-xDyxTe50 alloys can be attributed to energy filtering due potential barriers formed by [Ag+Sb] and rare-earth Dy atoms. C1 [Levin, E. M.; Hanus, R.; Hanson, M.; Straszheim, W. E.; Schmidt-Rohr, K.] Iowa State Univ, Div Mat Sci & Engn, Ames Lab US DOE, Ames, IA 50011 USA. [Levin, E. M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Schmidt-Rohr, K.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Levin, EM (reprint author), Iowa State Univ, Div Mat Sci & Engn, Ames Lab US DOE, Ames, IA 50011 USA. EM levin@iastate.edu FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; U.S. Department of Energy [DE-AC02-07CH11358]; U.S. Department of Energy Science Undergraduate Laboratory Internship (SULI) program FX The authors thank L. L. Jones and H. E. Sailsbury (Materials Preparation Center at Ames Laboratory U.S. Department of Energy) for preparation of ingots. This work was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering. The research was performed at the Ames Laboratory, which is operated for the U.S. Department of Energy by Iowa State University under Contract No DE-AC02-07CH11358. M.H. thanks the U.S. Department of Energy Science Undergraduate Laboratory Internship (SULI) program for support. NR 42 TC 3 Z9 3 U1 2 U2 25 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 1862-6300 EI 1862-6319 J9 PHYS STATUS SOLIDI A JI Phys. Status Solidi A-Appl. Mat. PD DEC PY 2013 VL 210 IS 12 BP 2628 EP 2637 DI 10.1002/pssa.201330217 PG 10 WC Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA 272IA UT WOS:000328452500016 ER PT J AU Bright, I Lin, G Kutz, JN AF Bright, Ido Lin, Guang Kutz, J. Nathan TI Compressive sensing based machine learning strategy for characterizing the flow around a cylinder with limited pressure measurements SO PHYSICS OF FLUIDS LA English DT Article ID PROPER-ORTHOGONAL-DECOMPOSITION; SIGNAL RECOVERY; INSECT FLIGHT; MODEL; VORTEX; INFORMATION; PROPULSION AB Compressive sensing is used to determine the flow characteristics around a cylinder (Reynolds number and pressure/flow field) from a sparse number of pressure measurements on the cylinder. Using a supervised machine learning strategy, library elements encoding the dimensionally reduced dynamics are computed for various Reynolds numbers. Convex L-1 optimization is then used with a limited number of pressure measurements on the cylinder to reconstruct, or decode, the full pressure field and the resulting flow field around the cylinder. Aside from the highly turbulent regime (large Reynolds number) where only the Reynolds number can be identified, accurate reconstruction of the pressure field and Reynolds number is achieved. The proposed data-driven strategy thus achieves encoding of the fluid dynamics using the L-2 norm, and robust decoding (flow field reconstruction) using the sparsity promoting L-1 norm. (C) 2013 AIP Publishing LLC. C1 [Bright, Ido; Kutz, J. Nathan] Univ Washington, Dept Appl Math, Seattle, WA 98195 USA. [Lin, Guang] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Kutz, JN (reprint author), Univ Washington, Dept Appl Math, Seattle, WA 98195 USA. EM kutz@uw.edu FU Applied Mathematics Program; Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR); Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the (U.S.) Department of Energy [DE-AC05-76RL01830]; National Science Foundation (NSF) [DMS-1007621]; (U.S.) Air Force Office of Scientific Research (USAFOSR) [FA9550-09-0174] FX We are indebted to Daniele Venturi for invaluable support in implementing the Nektar++ software package. J.N. Kutz acknowledges valuable conversations relating to this work with Jonathan Tu and Steven Brunton. The work of I. Bright and G. Lin was supported by the Applied Mathematics Program within the (U.S.) Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR). Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the (U.S.) Department of Energy under Contract No. DE-AC05-76RL01830. J. N. Kutz acknowledges support from the National Science Foundation (NSF) (DMS-1007621) and the (U.S.) Air Force Office of Scientific Research (USAFOSR) (FA9550-09-0174). NR 42 TC 13 Z9 13 U1 3 U2 9 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-6631 EI 1089-7666 J9 PHYS FLUIDS JI Phys. Fluids PD DEC PY 2013 VL 25 IS 12 AR 127102 DI 10.1063/1.4836815 PG 15 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA 282NJ UT WOS:000329178300039 ER PT J AU Mejia-Alvarez, R Christensen, KT AF Mejia-Alvarez, R. Christensen, K. T. TI Publisher's Note: "Wall-parallel stereo particle-image velocimetry measurements in the roughness sublayer of turbulent flow overlying highly irregular roughness" (vol 25, pg 115109, 2013) SO PHYSICS OF FLUIDS LA English DT Correction C1 [Mejia-Alvarez, R.; Christensen, K. T.] Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61801 USA. [Christensen, K. T.] Kyushu Univ, Int Inst Carbon Neutral Energy Res WPI I2CNER, Fukuoka 812, Japan. RP Mejia-Alvarez, R (reprint author), Los Alamos Natl Lab, Div Phys, POB 1663, Los Alamos, NM 87545 USA. EM ktc@illinois.edu RI Christensen, Kenneth/B-1123-2009 OI Christensen, Kenneth/0000-0003-1468-2455 NR 1 TC 0 Z9 0 U1 0 U2 6 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 1070-6631 EI 1089-7666 J9 PHYS FLUIDS JI Phys. Fluids PD DEC PY 2013 VL 25 IS 12 AR 129901 DI 10.1063/1.4852255 PG 1 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA 282NJ UT WOS:000329178300040 ER PT J AU Moll, J Kumar, SK Snijkers, F Vlassopoulos, D Rungta, A Benicewicz, BC Gomez, E Ilavsky, J Colby, RH AF Moll, Joseph Kumar, Sanat K. Snijkers, Frank Vlassopoulos, Dimitris Rungta, Atri Benicewicz, Brian C. Gomez, Enrique Ilavsky, Jan Colby, Ralph H. TI Dispersing Grafted Nanoparticle Assemblies into Polymer Melts through Flow Fields SO ACS MACRO LETTERS LA English DT Article ID CONE-PARTITIONED-PLATE; SHEAR-FLOW; ELECTRICAL-PROPERTIES; SILICA NANOPARTICLES; RESIN COMPOSITES; COLLOIDAL GELS; LOADED RUBBERS; PARTICLES; NANOCOMPOSITES; SCATTERING AB Flow-fields are typically used to intimately mix large pm-sized particles with polymer melts. Here we show, using rheology, X-ray scattering, and electron microscopy, that shear flows do not improve the spatial dispersion or ordering of spherical nanoparticles (NP) grafted with polymer chains over the ranges of flow fields realizable in our experiments in the melt state. In the absence of flow, grafted NPs robustly self-assemble into a variety of superstructures when they are added to a homopolymer matrix with the same chemistry as the NP grafts. We find that isolated particles and spherical NP clusters remain dispersed but do not flow align. On the other hand, anisotropic NP assemblies initially break and their constituent building blocks (strings or sheets) flow-align locally. At very large strains, they coarsen into large aggregates, reflecting the dominance of interparticle attractions over flow fields and thermal energy. C1 [Moll, Joseph] Columbia Univ, Dept Chem, New York, NY 10027 USA. [Kumar, Sanat K.] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA. [Snijkers, Frank; Vlassopoulos, Dimitris] Fdn Res & Technol Hellas FORTH, Inst Elect Struct & Laser, GR-71110 Iraklion, Greece. [Snijkers, Frank; Vlassopoulos, Dimitris] Univ Crete, Dept Mat Sci & Technol, GR-71003 Iraklion, Greece. [Rungta, Atri; Benicewicz, Brian C.] Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA. [Gomez, Enrique] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA. [Colby, Ralph H.] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA. [Ilavsky, Jan] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. RP Kumar, SK (reprint author), Columbia Univ, Dept Chem Engn, 500 West 120th St, New York, NY 10027 USA. EM sk2794@columbia.edu RI Vlassopoulos, Dimitris/A-7341-2014; Snijkers, Frank/G-4873-2013; OI Benicewicz, Brian/0000-0003-4130-1232 FU National Science Foundation [DMR 01106180]; EU [CP-FP213948-2]; National Science Foundation/Department of Energy [NSF/CHE-0822838]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Financial support from the National Science Foundation to J.M. and S.K.K. (DMR 01106180) and the EU (Nanodirect CP-FP213948-2) to F.S. and D.V. is gratefully acknowledged. ChemMatCARS Sector 15 is principally supported by the National Science Foundation/Department of Energy under Grant No. NSF/CHE-0822838. Use of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. We thank J. Mewis and R. Pasquino for many useful discussions and H. Lentzakis for assistance with the extensional rheometry. NR 47 TC 13 Z9 13 U1 4 U2 67 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-1653 J9 ACS MACRO LETT JI ACS Macro Lett. PD DEC PY 2013 VL 2 IS 12 BP 1051 EP 1055 DI 10.1021/mz400447k PG 5 WC Polymer Science SC Polymer Science GA 277CZ UT WOS:000328797600002 ER PT J AU Brown, JR Sides, SW Hall, LM AF Brown, Jonathan R. Sides, Scott W. Hall, Lisa M. TI Phase Behavior of Tapered Diblock Copolymers from Self-Consistent Field Theory SO ACS MACRO LETTERS LA English DT Article ID BLOCK-COPOLYMERS; GRADIENT COPOLYMERS; COMPUTER-SIMULATION; TRIBLOCK COPOLYMERS; STRONG-SEGREGATION; THIN-FILM; POLYMERS; STYRENE; MICROSTRUCTURES; THERMODYNAMICS AB Tapered diblock copolymers are similar to AB diblock copolymers, but the sharp junction between the A and B blocks is replaced with a gradient region in which composition varies from mostly A to mostly B along its length. The A side of the taper can be attached to the A block (normal) or the B block (inverse). We demonstrate how taper length and direction affect the phase diagrams and density profiles using self-consistent field theory: Adding tapers shifts the order-disorder transition to lower temperature versus the diblock, and this effect is larger for longer tapers and for inverse tapers. However, tapered systems' phase diagrams and interfacial profiles do not simply match those of diblocks at a shifted effective temperature. For instance, we find that normal tapering widens the bicontinuous gyroid region of the phase diagram, while inverse tapering narrows this region, apparently due to differences in polymer organization at the interfaces. C1 [Brown, Jonathan R.; Hall, Lisa M.] Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, Columbus, OH 43210 USA. [Sides, Scott W.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Hall, LM (reprint author), Ohio State Univ, William G Lowrie Dept Chem & Biomol Engn, 140 W 19th Ave, Columbus, OH 43210 USA. EM hall.1004@osu.edu RI Hall, Lisa/K-1941-2012 FU H.C. "Slip" Slider Professorship in Chemical and Biomolecular Engineering FX LMH and JRB acknowledge partial support of this work from the H.C. "Slip" Slider Professorship in Chemical and Biomolecular Engineering. We also thank Thomas Epps, III for many helpful comments and suggestions over the course of this work. NR 38 TC 20 Z9 20 U1 3 U2 22 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2161-1653 J9 ACS MACRO LETT JI ACS Macro Lett. PD DEC PY 2013 VL 2 IS 12 BP 1105 EP 1109 DI 10.1021/mz400546h PG 5 WC Polymer Science SC Polymer Science GA 277CZ UT WOS:000328797600013 ER PT J AU Nguyen, HB Hung, LW Yeates, TO Terwilliger, TC Waldo, GS AF Nguyen, Hau B. Hung, Li-Wei Yeates, Todd O. Terwilliger, Thomas C. Waldo, Geoffrey S. TI Split green fluorescent protein as a modular binding partner for protein crystallization SO ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY LA English DT Article ID SURFACE ENTROPY REDUCTION; X-RAY-ANALYSIS; CRYSTAL-STRUCTURE; SWISS-MODEL; SYNTHETIC SYMMETRIZATION; ENVELOPE GLYCOPROTEIN; STRUCTURE REFINEMENT; MOLECULAR EVOLUTION; STRUCTURAL GENOMICS; SECRETION SYSTEM AB A modular strategy for protein crystallization using split green fluorescent protein (GFP) as a crystallization partner is demonstrated. Insertion of a hairpin containing GFP beta-strands 10 and 11 into a surface loop of a target protein provides two chain crossings between the target and the reconstituted GFP compared with the single connection afforded by terminal GFP fusions. This strategy was tested by inserting this hairpin into a loop of another fluorescent protein, sfCherry. The crystal structure of the sfCherry-GFP(10-11) hairpin in complex with GFP(1-9) was determined at a resolution of 2.6 angstrom. Analysis of the complex shows that the reconstituted GFP is attached to the target protein (sfCherry) in a structurally ordered way. This work opens the way to rapidly creating crystallization variants by reconstituting a target protein bearing the GFP(10-11) hairpin with a variety of GFP(1-9) mutants engineered for favorable crystallization. C1 [Nguyen, Hau B.; Terwilliger, Thomas C.; Waldo, Geoffrey S.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. [Hung, Li-Wei] Los Alamos Natl Lab, Div Phys, Los Alamos, NM 87545 USA. [Yeates, Todd O.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. RP Terwilliger, TC (reprint author), Los Alamos Natl Lab, Biosci Div, POB 1663, Los Alamos, NM 87545 USA. EM terwilliger@lanl.gov; waldo@lanl.gov RI Terwilliger, Thomas/K-4109-2012; OI Terwilliger, Thomas/0000-0001-6384-0320; Hung, Li-Wei/0000-0001-6690-8458; Yeates, Todd/0000-0001-5709-9839 FU NIH [GM98177]; Los Alamos National Laboratory DOE/LDRD program; National Institutes of Health, National Institute of General Medical Sciences; Howard Hughes Medical Institute; Office of Science, Office of Basic Energy Sciences of the US Department of Energy [DE-AC02-05CH11231] FX We would like to thank Dr Andrew Bradbury (LANL) for helpful discussions. HBN would like to thank Dr Babetta Marrone (LANL) for her generous funding support. This work was supported by NIH grant No. GM98177 and the Los Alamos National Laboratory DOE/LDRD program. We would also like to thank the staff of beamlines 5.0.1 and 5.0.2 managed by the Berkeley Center for Structural Biology (BCSB) at the Advanced Light Source (ALS) for technical support. The BCSB is supported in part by the National Institutes of Health, National Institute of General Medical Sciences and the Howard Hughes Medical Institute. The ALS is supported by the Director, Office of Science, Office of Basic Energy Sciences of the US Department of Energy under Contract No. DE-AC02-05CH11231. The split-GFP, super-folder Cherry, and related intellectual properties are the subject of domestic and foreign patent applications by Los Alamos National Laboratories on behalf of the Department of Energy and LANS, LLC. NR 73 TC 4 Z9 4 U1 0 U2 19 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0907-4449 EI 1399-0047 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Biol. Crystallogr. PD DEC PY 2013 VL 69 BP 2513 EP 2523 DI 10.1107/S0907444913024608 PN 12 PG 11 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA 271DG UT WOS:000328370400024 PM 24311592 ER PT J AU Han, WZ Demkowicz, MJ Mara, NA Fu, EG Sinha, S Rollett, AD Wang, YQ Carpenter, JS Beyerlein, IJ Misra, A AF Han, Weizhong Demkowicz, Michael J. Mara, Nathan A. Fu, Engang Sinha, Subhasis Rollett, Anthony D. Wang, Yongqiang Carpenter, John S. Beyerlein, Irene J. Misra, Amit TI Design of Radiation Tolerant Materials Via Interface Engineering SO ADVANCED MATERIALS LA English DT Article DE irradiation tolerance; interface; sink efficiency; nanolayered composite; thermal stability ID SEVERE PLASTIC-DEFORMATION; ULTRA-HIGH STRENGTH; NANOCRYSTALLINE MATERIALS; NANOLAYERED COMPOSITES; MATERIALS CHALLENGES; MECHANICAL-BEHAVIOR; GRAIN-BOUNDARIES; NUCLEAR-ENERGY; ALLOYS; DAMAGE C1 [Han, Weizhong; Mara, Nathan A.; Fu, Engang; Wang, Yongqiang; Carpenter, John S.; Beyerlein, Irene J.; Misra, Amit] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Demkowicz, Michael J.] MIT, Dept Mat Sci & Engn, Cambridge, MA USA. [Sinha, Subhasis; Rollett, Anthony D.] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA USA. RP Han, WZ (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. EM wzhanmail@gmail.com RI Han, Weizhong/C-9963-2011; Beyerlein, Irene/A-4676-2011; Mara, Nathan/J-4509-2014; Rollett, Anthony/A-4096-2012; Misra, Amit/H-1087-2012; OI Rollett, Anthony/0000-0003-4445-2191; Carpenter, John/0000-0001-8821-043X; Mara, Nathan/0000-0002-9135-4693; Sinha, Subhasis/0000-0002-0321-1888 FU Center for Materials in Irradiation and Mechanical Extremes (CMIME), an Energy Frontier Research Center (EFRC); US Department of Energy, Office of Science, Office of Basic Energy Sciences [2008LANL 1026] FX This work was supported by the Center for Materials in Irradiation and Mechanical Extremes (CMIME), an Energy Frontier Research Center (EFRC) funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. 2008LANL 1026. W. Z. H. acknowledges N. T. Nuhfer's assistance with the PED method. NR 38 TC 78 Z9 78 U1 9 U2 174 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA POSTFACH 101161, 69451 WEINHEIM, GERMANY SN 0935-9648 EI 1521-4095 J9 ADV MATER JI Adv. Mater. PD DEC PY 2013 VL 25 IS 48 BP 6975 EP 6979 DI 10.1002/adma.201303400 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 275VV UT WOS:000328707300012 PM 24352985 ER PT J AU Petkovic, A Vinokur, VM AF Petkovic, Aleksandra Vinokur, Valerii M. TI Fluctuation-induced noise in out-of-equilibrium disordered superconducting films SO ANNALS OF PHYSICS LA English DT Article DE Disordered film; Superconducting fluctuation; Current-current correlation function ID DIFFUSIVE CONDUCTORS; SHOT-NOISE; EXCESS NOISE; CONDUCTIVITY; SCATTERING; QUANTUM AB We study out-of-equilibrium transport in disordered superconductors close to the superconducting transition. We consider a thin film connected by resistive tunnel interfaces to thermal reservoirs having different chemical potentials and temperatures. The nonequilibrium longitudinal current-current correlation function is calculated within the nonlinear sigma model description and nonlinear dependence on temperatures and chemical potentials is obtained. Different contributions are calculated, originating from the fluctuation-induced suppression of the quasiparticle density of states, Maki-Thompson and Aslamazov-Larkin processes. As a special case of our results, close-to-equilibrium we obtain the longitudinal ac conductivity using the fluctuation-dissipation theorem. (C) 2013 Elsevier Inc. All rights reserved. C1 [Petkovic, Aleksandra] Univ Paris 06, Lab Phys Theor & Hautes Energies, F-75005 Paris, France. [Petkovic, Aleksandra] CNRS, UMR 7589, F-75005 Paris, France. [Petkovic, Aleksandra] Ecole Normale Super, CNRS, Phys Theor Lab, F-75005 Paris, France. [Petkovic, Aleksandra] CNRS, IRSAMC, Phys Theor Lab, F-31062 Toulouse, France. [Petkovic, Aleksandra] Univ Toulouse, UPS, F-31062 Toulouse, France. [Vinokur, Valerii M.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Petkovic, A (reprint author), CNRS, IRSAMC, Phys Theor Lab, F-31062 Toulouse, France. EM alpetkovic@gmail.com FU ANR Grant [ANR-2011-BS04-012, 09-BLAN-0097-01/2]; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX We acknowledge Z. Ristivojevic for numerous useful remarks. A.P. acknowledges the support from the ANR Grant No. ANR-2011-BS04-012 and ANR Grant No. 09-BLAN-0097-01/2. Work of V.M.V. is supported by the US Department of Energy, Office of Basic Energy Sciences under contract no. DE-AC02-06CH11357. NR 35 TC 0 Z9 0 U1 0 U2 3 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0003-4916 EI 1096-035X J9 ANN PHYS-NEW YORK JI Ann. Phys. PD DEC PY 2013 VL 339 BP 412 EP 429 DI 10.1016/j.aop.2013.09.013 PG 18 WC Physics, Multidisciplinary SC Physics GA 273EV UT WOS:000328518700022 ER PT J AU Creutz, M AF Creutz, Michael TI Quark masses, the Dashen phase, and gauge field topology SO ANNALS OF PHYSICS LA English DT Article DE Chiral symmetry; Lattice gauge theory; Gauge Field topology ID CHIRAL-SYMMETRY; LATTICE; CHARGE; BEHAVIOR; FERMIONS AB The CP violating Dashen phase in QCD is predicted by chiral perturbation theory to occur when the up-down quark mass difference becomes sufficiently large at fixed down-quark mass. Before reaching this phase, all physical hadronic masses and scattering amplitudes are expected to behave smoothly with the up-quark mass, even as this mass passes through zero. In Euclidean space, the topological susceptibility of the gauge fields is positive at positive quark masses but diverges to negative infinity as the Dashen phase is approached. A zero in this susceptibility provides a tentative signal for the point where the mass of the up quark vanishes. I discuss potential ambiguities with this determination. (C) 2013 Elsevier Inc. All rights reserved. C1 Brookhaven Natl Lab, Upton, NY 11973 USA. RP Creutz, M (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM creutz@bnl.gov FU U.S. Department of Energy [DE-AC02-98CH10886] FX This manuscript has been authored under contract number DE-AC02-98CH10886 with the U.S. Department of Energy. Accordingly, the U.S. Government retains a non-exclusive, royalty-free license to publish or reproduce the published form of this contribution, or allow others to do so, for U.S. Government purposes. NR 32 TC 3 Z9 3 U1 0 U2 0 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0003-4916 EI 1096-035X J9 ANN PHYS-NEW YORK JI Ann. Phys. PD DEC PY 2013 VL 339 BP 560 EP 569 DI 10.1016/j.aop.2013.10.003 PG 10 WC Physics, Multidisciplinary SC Physics GA 273EV UT WOS:000328518700029 ER PT J AU Ha, SJ Kim, SR Kim, H Du, J Cate, JHD Jin, YS AF Ha, Suk-Jin Kim, Soo Rin Kim, Heejin Du, Jing Cate, Jamie H. D. Jin, Yong-Su TI Continuous co-fermentation of cellobiose and xylose by engineered Saccharomyces cerevisiae SO BIORESOURCE TECHNOLOGY LA English DT Article DE Industrial Saccharomyces cerevisiae; Cellobiose; Cellodextrin transporter; Xylose; Continuous co-fermentation ID ETHANOL-PRODUCTION; SIMULTANEOUS SACCHARIFICATION; YEAST; TRANSFORMATION; BIOETHANOL; STIPITIS; GLUCOSE; DESIGN; PERFORMANCE; RESISTANCE AB Simultaneous fermentation of cellobiose and xylose by an engineered Saccharomyces cerevisiae has been demonstrated in batch fermentation, suggesting the feasibility of continuous co-fermentation of cellulosic sugars. As industrial S. cerevisiae strains have known to possess higher ethanol productivity and robustness compared to laboratory S. cerevisiae strains, xylose and cellobiose metabolic pathways were introduced into a haploid strain derived from an industrial S. cerevisiae. The resulting strain (JX123-BIT) was able to ferment a mixture of cellobiose and xylose simultaneously in batch fermentation with a high ethanol yield (0.38 g/g) and productivity (2.00 g/L.h). Additionally, the JX123-BTT strain co-consumed glucose, cellobiose, and xylose under continuous culture conditions at a dilution rate of 0.05 h(-1) and produced ethanol resulting in 0.38 g/g of ethanol yield and 0.96 g/L.h of productivity. This is the first demonstration of co-fermentation of cellobiose and xylose by an engineered S. cerevisiae under continuous culture conditions. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Ha, Suk-Jin; Kim, Soo Rin; Kim, Heejin; Jin, Yong-Su] Univ Illinois, Dept Food Sci & Human Nutr, Urbana, IL 61801 USA. [Ha, Suk-Jin; Kim, Soo Rin; Kim, Heejin; Du, Jing; Jin, Yong-Su] Univ Illinois, Inst Genom Biol, Urbana, IL 61801 USA. [Ha, Suk-Jin] Kangwon Natl Univ, Dept Bioengn & Technol, Chunchon, South Korea. [Cate, Jamie H. D.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Cate, Jamie H. D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Jin, YS (reprint author), Univ Illinois, Dept Food Sci & Human Nutr, Urbana, IL 61801 USA. EM ysjin@illinois.edu OI Kim, Soo Rin/0000-0001-5855-643X FU Energy Biosciences Institute FX This work was supported by funding from the Energy Biosciences Institute. NR 34 TC 7 Z9 8 U1 2 U2 26 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0960-8524 EI 1873-2976 J9 BIORESOURCE TECHNOL JI Bioresour. Technol. PD DEC PY 2013 VL 149 BP 525 EP 531 DI 10.1016/j.biortech.2013.09.082 PG 7 WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy & Fuels SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels GA 273HG UT WOS:000328525300073 PM 24140899 ER PT J AU Hodge, DR Prentice, KW Ramage, JG Prezioso, S Gauthier, C Swanson, T Hastings, R Basavanna, U Datta, S Sharma, SK Garber, EAE Staab, A Pettit, D Drumgoole, R Swaney, E Estacio, PL Elder, IA Kovacs, G Morse, BS Kellogg, RB Stanker, L Morse, SA Pillai, SP AF Hodge, David R. Prentice, Kristin Willner Ramage, Jason G. Prezioso, Samantha Gauthier, Cheryl Swanson, Tanya Hastings, Rebecca Basavanna, Uma Datta, Shomik Sharma, Shashi K. Garber, Eric A. E. Staab, Andrea Pettit, Denise Drumgoole, Rahsaan Swaney, Erin Estacio, Peter L. Elder, Ian A. Kovacs, Gerald Morse, Brenda S. Kellogg, Richard B. Stanker, Larry Morse, Stephen A. Pillai, Segaran P. TI COMPREHENSIVE LABORATORY EVALUATION OF A HIGHLY SPECIFIC LATERAL FLOW ASSAY FOR THE PRESUMPTIVE IDENTIFICATION OF RICIN IN SUSPICIOUS WHITE POWDERS AND ENVIRONMENTAL SAMPLES SO BIOSECURITY AND BIOTERRORISM-BIODEFENSE STRATEGY PRACTICE AND SCIENCE LA English DT Article ID RIBOSOME-INACTIVATING PROTEINS; COMMUNIS AGGLUTININ; CASTOR BEANS; TOXINS; GENE; SEQUENCE; AGENTS; CHAIN; ELECTROCHEMILUMINESCENCE; CYTOTOXICITY AB Ricin, a heterodimeric toxin that is present in the seeds of the Ricinus communis plant, is the biothreat agent most frequently encountered by law enforcement agencies in the United States. Even in untrained hands, the easily obtainable seeds can yield a highly toxic product that has been used in various types of threats, including white-powder letters. Although the vast majority of these threats are hoaxes, an impediment to accurate hazard assessments by first responders is the unreliability of rapid detection assays for ricin, such as lateral flow assays (LFAs). One of the complicating factors associated with LFAs is the incorporation of antibodies of poor specificity that cross-react with near-neighbors or with plant lectins that are capable of nonspecifically cross-linking the capture and detector antibodies. Because of the compelling and critical need to promote the interests of public safety and public health, the Department of Homeland Security conducted a comprehensive laboratory evaluation study of a commercial LFA for the rapid detection of ricin. This study was conducted using comprehensive inclusivity and exclusivity panels of ricin and near-neighbor plant materials, along with panels of lectins and white-powders, to determine the specificity, sensitivity, limits of detection, dynamic range, and repeatability of the assay for the specific intended use of evaluating suspicious white powders and environmental samples in the field. C1 [Hodge, David R.; Prentice, Kristin Willner] Booz Allen & Hamilton Inc, Mclean, VA 22102 USA. [Ramage, Jason G.; Pillai, Segaran P.] US Dept Homeland Secur, Sci & Technol Directorate, Chem & Biol Def Div, Washington, DC USA. [Prezioso, Samantha] Ctr Dis Control & Prevent, Natl Ctr Emerging & Zoonot Infect Dis, Div Foodborne Waterborne & Environm Dis, Atlanta, GA USA. [Gauthier, Cheryl; Swanson, Tanya; Hastings, Rebecca] Massachusetts Dept Publ Hlth, Bioterrorism Response Lab, State Lab Inst, Jamaica Plain, MA USA. [Basavanna, Uma] USAMRIID, Ft Detrick, MD USA. [Datta, Shomik; Sharma, Shashi K.; Garber, Eric A. E.] Food & Drug Adm, Ctr Food Safety & Appl Nutr, Off Regulatory Sci, College Pk, MD USA. [Pettit, Denise] NC Dept Hlth & Human Serv, North Carolina State Lab Publ Hlth, Raleigh, NC USA. [Drumgoole, Rahsaan; Swaney, Erin] Texas Dept State Hlth Serv, Emergency Preparedness Branch, Austin, TX USA. [Estacio, Peter L.] Lawrence Livermore Natl Lab, Environm Hlth & Qual Assurance, Livermore, CA USA. [Elder, Ian A.] US Dept Homeland Secur, Washington, DC USA. [Morse, Brenda S.; Kellogg, Richard B.] CDC, Natl Ctr Emerging & Zoonot Infect Dis, Div Preparedness & Emerging Infect, Lab Preparedness & Response Branch, Atlanta, GA 30333 USA. [Stanker, Larry] USDA ARS, Foodborne Toxin Detect & Prevent Res Unit, Albany, CA USA. [Morse, Stephen A.] CDC, Natl Ctr Emerging & Zoonot Infect Dis, Atlanta, GA 30333 USA. RP Hodge, DR (reprint author), Dept Homeland Secur, S&T BOD STOP 0201,245 Murray Lane, Washington, DC 20528 USA. EM David.Hodge@hq.dhs.gov NR 52 TC 13 Z9 13 U1 1 U2 12 PU MARY ANN LIEBERT, INC PI NEW ROCHELLE PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA SN 1538-7135 EI 1557-850X J9 BIOSECUR BIOTERROR JI Biosecur. Bioterror. PD DEC 1 PY 2013 VL 11 IS 4 BP 237 EP 250 DI 10.1089/bsp.2013.0053 PG 14 WC Public, Environmental & Occupational Health; International Relations SC Public, Environmental & Occupational Health; International Relations GA 276KT UT WOS:000328749900003 PM 24320219 ER PT J AU Han, Q Liu, N Robinson, H Cao, L Qian, CL Wang, QF Xie, L Ding, HZ Wang, Q Huang, YP Li, JY Zhou, ZH AF Han, Qian Liu, Ning Robinson, Howard Cao, Lin Qian, Changli Wang, Qianfu Xie, Lei Ding, Haizhen Wang, Qian Huang, Yongping Li, Jianyong Zhou, Zhihua TI Biochemical Characterization and Crystal Structure of a GH10 Xylanase From Termite Gut Bacteria Reveal a Novel Structural Feature and Significance of its Bacterial Ig-Like Domain SO BIOTECHNOLOGY AND BIOENGINEERING LA English DT Article DE xylanase; glycoside hydrolase; bacterial Ig-like domain; crystal structure; intimin; bacterium; termite gut ID ENTEROHEMORRHAGIC ESCHERICHIA-COLI; GLYCOSYL HYDROLASES; CELLULOMONAS-FIMI; DEGRADATION; FAMILY; POLYSACCHARIDES; CELLULOSOME; MODULES; GENES; MODEL AB Bacterial Ig-like (Big) domains are commonly distributed in glycoside hydrolases (GH), but their structure and function remains undefined. Xylanase is a GH, and catalyzes the hydrolysis of the internal -xylosidic linkages of xylan. In this study, we report the molecular cloning, biochemical and biophysical characterization, and crystal structure of a termite gut bacterial xylanase, Xyl-ORF19, which was derived from gut bacteria of a wood-feeding termite (Globitermes brachycerastes). The protein architecture of Xyl-ORF19 reveals that it has two domains, a C-terminal GH10 catalytic domain and an N-terminal Big_2 non-catalytic domain. The catalytic domain folds in an (/)(8) barrel as most GH10 xylanases do, but it has two extra -strands. The non-catalytic domain is structurally similar to an immunoglobulin-like domain of intimins. The recombinant enzyme without the non-catalytic domain has fairly low catalytic activity, and is different from the full-length enzyme in kinetic parameters, pH and temperature profiles, which suggests the non-catalytic domain could affect the enzyme biochemical and biophysical properties as well as the role for enzyme localization. This study provides a molecular basis for future efforts in xylanase bioengineering. Biotechnol. Bioeng. 2013;110: 3093-3103. (c) 2013 Wiley Periodicals, Inc. C1 [Han, Qian; Ding, Haizhen; Li, Jianyong] Virginia Tech, Dept Biochem, Blacksburg, VA 24061 USA. [Liu, Ning; Cao, Lin; Wang, Qian; Huang, Yongping] Chinese Acad Sci, Shanghai Inst Biol Sci, Inst Plant Physiol & Ecol, Key Lab Insect Dev & Evolutionary Biol, Shanghai 200032, Peoples R China. [Robinson, Howard] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA. [Qian, Changli; Wang, Qianfu; Xie, Lei; Zhou, Zhihua] Chinese Acad Sci, Shanghai Inst Biol Sci, Inst Plant Physiol & Ecol, Key Lab Synthet Biol, Shanghai 200032, Peoples R China. RP Li, JY (reprint author), Virginia Tech, Dept Biochem, Blacksburg, VA 24061 USA. EM lij@vt.edu; zhouzhihua@sippe.ac.cn RI Han, Qian/J-8696-2014 OI Han, Qian/0000-0001-6245-5252 FU Knowledge Innovation Program of the Chinese Academy of Sciences [KSCX2-EW-G-13-1]; National Basic Research Program of China (973 Program) [2011CB707403]; National Natural Science Foundation of China [30900150, 31172153] FX This work was supported by the Knowledge Innovation Program of the Chinese Academy of Sciences (KSCX2-EW-G-13-1), National Basic Research Program of China (973 Program) (2011CB707403), and the National Natural Science Foundation of China (30900150 and 31172153). This work was carried out in part at the National Synchrotron Light Source, Brookhaven National Laboratory. NR 54 TC 5 Z9 6 U1 0 U2 17 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0006-3592 EI 1097-0290 J9 BIOTECHNOL BIOENG JI Biotechnol. Bioeng. PD DEC PY 2013 VL 110 IS 12 BP 3093 EP 3103 DI 10.1002/bit.24982 PG 11 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA 267ZJ UT WOS:000328136700004 PM 23794438 ER PT J AU Wyatt, NB O'Hern, TJ Shelden, B Hughes, LG Mondy, LA AF Wyatt, Nicholas B. O'Hern, Timothy J. Shelden, Bion Hughes, Lindsey G. Mondy, Lisa A. TI Size and Structure of Chlorella zofingiensis/FeCl3 Flocs in a Shear Flow SO BIOTECHNOLOGY AND BIOENGINEERING LA English DT Article DE flocculation; fractal dimension; algae ID DISSOLVED AIR FLOTATION; INDUCED FLOCCULATION; FRACTAL DIMENSIONS; BIOFUEL PRODUCTION; WATER-TREATMENT; PARTICLE-SIZE; STEADY-STATE; MARINE SNOW; AGGREGATION; MICROALGAE AB Flocculation is a promising method to overcome the economic hurdle to separation of algae from its growth medium in large scale operations. However, understanding of the floc structure and the effects of shear on the floc structure are crucial to the large scale implementation of this technique. The floc structure is important because it determines, in large part, the density and settling behavior of the algae. Freshwater algae floc size distributions and fractal dimensions are presented as a function of applied shear rate in a Couette cell using ferric chloride as a flocculant. Comparisons are made with measurements made for a polystyrene microparticle model system taken here as well as reported literature results. The algae floc size distributions are found to be self-preserving with respect to shear rate, consistent with literature data for polystyrene. Three fractal dimensions are calculated which quantitatively characterize the complexity of the floc structure. Low shear rates result in large, relatively dense packed flocs which elongate and fracture as the shear rate is increased. The results presented here provide crucial information for economically implementing flocculation as a large scale algae harvesting strategy. Biotechnol. Bioeng. 2013;110: 3156-3163. (c) 2013 Wiley Periodicals, Inc. C1 [Wyatt, Nicholas B.; O'Hern, Timothy J.; Shelden, Bion; Hughes, Lindsey G.; Mondy, Lisa A.] Sandia Natl Labs, Engn Sci Ctr, Albuquerque, NM 87185 USA. RP Wyatt, NB (reprint author), Sandia Natl Labs, Engn Sci Ctr, POB 5800, Albuquerque, NM 87185 USA. EM nbwyatt@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 This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 37 TC 1 Z9 1 U1 1 U2 27 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0006-3592 EI 1097-0290 J9 BIOTECHNOL BIOENG JI Biotechnol. Bioeng. PD DEC PY 2013 VL 110 IS 12 BP 3156 EP 3163 DI 10.1002/bit.24996 PG 8 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA 267ZJ UT WOS:000328136700010 PM 23842762 ER PT J AU Nogenmyr, KJ Cao, HJ Chan, CK Cheng, RK AF Nogenmyr, K. -J. Cao, H. J. Chan, C. K. Cheng, R. K. TI Effects of confinement on premixed turbulent swirling flame using large Eddy simulation SO COMBUSTION THEORY AND MODELLING LA English DT Article DE premixed combustion; swirl flame; LES; confinement; finite rate chemistry ID ISOTROPIC TURBULENCE; COMBUSTION; FLOW; BURNER; CHEMISTRY; EMISSIONS; CLOSURE; MODELS; LES AB This paper utilises large eddy simulation (LES) to study swirling reacting flows by comparison with experimental observations. The purpose is to provide further insights in engineering designs, as well as to improve modelling. A reduced-scale swirl burner has been developed for the experiments. Comparison of particle image velocimetry (PIV) measurements with LES results using finite rate chemistry shows that LES captures all the salient features of an unconfined flame including velocity and temperature distributions. However, when the flame is confined within a cylindrical combustor, the simulated flame shape is initially not consistent with experimental observation. Investigations show that the discrepancy is caused by the often practised assumption of adiabatic wall temperature. With the use of an assumed wall temperature distribution guided by laboratory observation, results of LES are consistent with experiments. Although the latter LES approach requires more computational resources, the improvement is found to be justified. C1 [Nogenmyr, K. -J.; Cao, H. J.; Chan, C. K.] Hong Kong Polytech Univ, Hong Kong, Hong Kong, Peoples R China. [Cheng, R. K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Chan, CK (reprint author), Hong Kong Polytech Univ, Hong Kong, Hong Kong, Peoples R China. EM ck.chan@polyu.edu.hk RI Chan, CK/E-9174-2012 OI Chan, CK/0000-0002-5248-0734 FU Research Grant Council of Hong Kong Special Administrative Region [PolyU 5105/08E, B-Q10H]; Research Committee of The Hong Kong Polytechnic University [G-U294]; US Department of Energy, Office of Fossil Energy [DE-AC03-76F00098] FX This work was supported by the Research Grant Council of Hong Kong Special Administrative Region (Grant No. PolyU 5105/08E and B-Q10H) and the Research Committee of The Hong Kong Polytechnic University (Grant No. G-U294). The Lawrence Berkeley National Laboratory effort was supported by the US Department of Energy, Office of Fossil Energy under Contract No. DE-AC03-76F00098. The authors also wish to thank Mr. Gary Hubbard, Mr. Ken Hom and Dr. David Littlejohn for their support in carrying out the experiments at LBNL, and also the personnel at the mechanical workshop for constructing the burner. NR 39 TC 7 Z9 7 U1 1 U2 10 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1364-7830 EI 1741-3559 J9 COMBUST THEOR MODEL JI Combust. Theory Model. PD DEC 1 PY 2013 VL 17 IS 6 BP 1003 EP 1019 DI 10.1080/13647830.2013.820842 PG 17 WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Mathematics, Interdisciplinary Applications SC Thermodynamics; Energy & Fuels; Engineering; Mathematics GA 268SO UT WOS:000328191000002 ER PT J AU Straatsma, TP Chavarria-Miranda, DG AF Straatsma, T. P. Chavarria-Miranda, Daniel G. TI On eliminating synchronous communication in molecular simulations to improve scalability SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE One-sided communication; Global arrays; Molecular dynamics ID DYNAMICS SIMULATIONS; NWCHEM AB Molecular dynamics simulation, as a complementary tool to experimentation, has become an important methodology for the understanding and design of molecular systems as it provides access to properties that are difficult, impossible or prohibitively expensive to obtain experimentally. Many of the available software packages have been parallelized to take advantage of modern massively concurrent processing resources. The challenge in achieving parallel efficiency is commonly attributed to the fact that molecular dynamics algorithms are communication intensive. This paper illustrates how an appropriately chosen data distribution and asynchronous one-sided communication approach can be used to effectively deal with the data movement within the Global Arrays/ARMCI programming model framework. A new put_notify capability is presented here,. allowing the implementation of the molecular dynamics algorithm without any explicit global or local synchronization or global data reduction operations. In addition, this push-data model is shown to very effectively allow hiding data communication behind computation. Rather than data movement or explicit global reductions, the implicit synchronization of the algorithm becomes the primary challenge for scalability. Without any explicit synchronous operations, the scalability of molecular simulations is shown to depend only on the ability to evenly balance computational load. (C) 2013 Elsevier B.V. All rights reserved. C1 [Straatsma, T. P.; Chavarria-Miranda, Daniel G.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Straatsma, TP (reprint author), Pacific NW Natl Lab, POB 999,MSIN J4-33, Richland, WA 99352 USA. EM tps@pnl.gov; daniel.chavarria@pnnl.gov FU Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory; Department of Energy's Office of Biological and Environmental Research; Pacific Northwest National Laboratory Institutional Computing Facility FX This work was presented in honor of Professor Ria Broer at the symposium "Quantum Chemistry in the Solid State: Magnetic Coupling and Excited States" organized by the Theoretical Chemistry Department of the University of Groningen, August 31-September 1, 2012. This work has been supported by the Extreme Scale Computing Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory. Computational resources were provided by the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research, and by the Pacific Northwest National Laboratory Institutional Computing Facility. The Pacific Northwest National Laboratory is operated for the US Department of Energy by Battelle. NR 21 TC 1 Z9 1 U1 3 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD DEC PY 2013 VL 184 IS 12 BP 2634 EP 2640 DI 10.1016/j.cpc.2013.01.009 PG 7 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA 276CH UT WOS:000328725200002 ER PT J AU Jiang, XW Li, SS Wang, LW AF Jiang, Xiang-Wei Li, Shu-Shen Wang, Lin-Wang TI A small box Fast Fourier Transformation method for fast Poisson solutions in large systems SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Small box; FFT; Coulomb; Large scale; First-principle; Poisson equation; Parallel ID LONG-RANGE INTERACTIONS; COULOMB PROBLEM; SIMULATIONS; ENERGY; ALGORITHM; DENSITY AB We present a new divide-and-conquer algorithm to efficiently evaluate the Coulomb interaction in a large system, which is an essential part of self-consistent first-principle calculations. The total Coulomb potential phi(r) = 1/vertical bar r vertical bar is divided into a short range part phi(S)(r) and a smooth long range part phi(L)(r). The system is divided into many cuboids, with a small box defined for each cuboid plus a buffer region. For the short range part, the interaction convolution integral is calculated directly using a Fast Fourier Transformation (FFT) in the small box. For the smooth long range part, the convolution integral is evaluated by a global FFT but on a coarse grid. The conversion between the dense grid and coarse grid values is done using small box FFTs with proper mask functions. Using this small box FFT method, the total Coulomb potentials of test quantum dot systems on 480(3) grid and 2400(3) grid are calculated. For the 2400(3) grid case, the calculation is carried out by tens of thousands of processors with a computational speed up close to 10 times when compared with direct global FFT calculations using the FFTW package with the maximumly allowed number of processors. The maximum relative error is 4 x 10(-5) while the absolute error is less than 0.1 meV. (C) 2013 Elsevier B.V. All rights reserved. C1 [Jiang, Xiang-Wei; Li, Shu-Shen] Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China. [Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Wang, LW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM lwwang@lbl.gov FU Office of Naval Research through Princeton University [00001914]; Office of Naval Research through U.S. Department of Energy [DE-AC02-05CH11231]; National Basic Research Program of China (973 Program) [G2009CB929300]; National Natural Science Foundation of China [61121491, 61106091] FX The authors would like to thank Emily A. Carter for initiating this project and helpful discussions. This work was supported by the Office of Naval Research through a sub award from Princeton University under Contract No. 00001914, through the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The work of X.W. Jiang and S.S. Li was partially supported by the National Basic Research Program of China (973 Program) grant No. G2009CB929300 and the National Natural Science Foundation of China under Grant No. 61121491 and 61106091. NR 20 TC 1 Z9 1 U1 0 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD DEC PY 2013 VL 184 IS 12 BP 2693 EP 2702 DI 10.1016/j.cpc.2013.07.010 PG 10 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA 276CH UT WOS:000328725200009 ER PT J AU Johnson, CW Ormand, WE Krastev, PG AF Johnson, Calvin W. Ormand, W. Erich Krastev, Plamen G. TI Factorization in large-scale many-body calculations SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Shell model; Configuration interaction; Many-body ID CONFIGURATION-INTERACTION; SHELL-MODEL; TRANSLATIONAL INVARIANCE; MATRICES; SYSTEMS; NUCLEI; MOTION AB One approach for solving interacting many-fermion systems is the configuration-interaction method, also sometimes called the interacting shell model, where one finds eigenvalues of the Hamiltonian in a many-body basis of Slater determinants.(antisymmetrized products of single-particle wavefunctions). The resulting Hamiltonian matrix is typically very sparse, but for large systems the nonzero matrix elements can nonetheless require terabytes or more of storage. An alternate algorithm, applicable to a broad class of systems with symmetry, in our case rotational invariance, is to exactly factorize both the basis and the interaction using additive/multiplicative quantum numbers; such an algorithm recreates the many-body matrix elements on the fly and can reduce the storage requirements by an order of magnitude or more. We discuss factorization in general and introduce a novel, generalized factorization method, essentially a 'double-factorization' which speeds up basis generation and set-up of required arrays. Although we emphasize techniques, we also place factorization in the context of a specific (unpublished) configuration-interaction code, BIGSTICK, which runs both on serial and parallel machines, and discuss the savings in memory due to factorization. (C) 2013 Elsevier B.V. All rights reserved. C1 [Johnson, Calvin W.; Krastev, Plamen G.] San Diego State Univ, Dept Phys, San Diego, CA 92182 USA. [Ormand, W. Erich; Krastev, Plamen G.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Krastev, Plamen G.] Harvard Univ, Fac Arts & Sci, Cambridge, MA 02138 USA. RP Johnson, CW (reprint author), San Diego State Univ, Dept Phys, 5500 Campanile Dr, San Diego, CA 92182 USA. EM cjohnson@mail.sdsu.edu; ormand1@llnl.gov; plamenkrastev@fas.harvard.edu FU US Department of Energy [DE-FG02-96ER40985, DE-FC02-09ER41587]; US Department of Energy through Lawrence Livermore National Laboratory [B576152, AC52-07NA27344] FX The US Department of Energy supported this investigation through contracts DE-FG02-96ER40985 and DE-FC02-09ER41587, and through subcontract B576152 by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. We would like to thank H. Nam, J. Vary, and P. Mans for helpful conversations over the years regarding the development of Cl codes. NR 35 TC 8 Z9 8 U1 0 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD DEC PY 2013 VL 184 IS 12 BP 2761 EP 2774 DI 10.1016/j.cpc.2013.07.022 PG 14 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA 276CH UT WOS:000328725200016 ER PT J AU Brown, WM Yamada, M AF Brown, W. Michael Yamada, Masako TI Implementing molecular dynamics on hybrid high performance computers-Three-body potentials SO COMPUTER PHYSICS COMMUNICATIONS LA English DT Article DE Molecular dynamics; 3-body; GPU; Coprocessor; Accelerator; Stillinger-Weber ID GRAPHICS PROCESSING UNITS; ICE NUCLEATION; HYDROCARBONS; SIMULATION; SURFACES; SILICON; ORDER AB The use of coprocessors or accelerators such as graphics processing units (GPUs) has become popular in scientific computing applications due to their low cost, impressive floating-point capabilities, high memory bandwidth, and low electrical power requirements. Hybrid high-performance computers, defined as machines with nodes containing more than one type of floating-point processor (e.g. CPU and GPU), are now becoming more prevalent due to these advantages. Although there has been extensive research into methods to use accelerators efficiently to improve the performance of molecular dynamics (MD) codes employing pairwise potential energy models, little is reported in the literature for models that include many-body effects. 3-body terms are required for many popular potentials such as MEAM, Tersoff, REBO, AIREBO, Stillinger-Weber, Bond-Order Potentials, and others. Because the per-atom simulation times are much higher for models incorporating 3-body terms, there is a clear need for efficient algorithms usable on hybrid high performance computers. Here, we report a shared-memory force-decomposition for 3-body potentials that avoids memory conflicts to allow for a deterministic code with substantial performance improvements on hybrid machines. We describe modifications necessary for use in distributed memory MD codes and show results for the simulation of water with Stillinger-Weber on the hybrid Titan supercomputer. We compare performance of the 3-body model to the SPC/E water model when using accelerators. Finally, we demonstrate that our approach can attain a speedup of 5.1 with acceleration on Titan for production simulations to study water droplet freezing on a surface. (C) 2013 Elsevier B.V. All rights reserved. C1 [Brown, W. Michael] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. [Yamada, Masako] GE Global Res, Niskayuna, NY USA. RP Brown, WM (reprint author), Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. EM brownw@ornl.gov; yamada@ge.com FU Office of Advanced Scientific Computing Research, Office of Science, US Department of Energy [DE-AC05-00OR22725]; UT-Battelle, LLC; GE Global Research High Performance Computing program; Office of Science of the US Department of Energy FX This research was conducted in part under the auspices of the Office of Advanced Scientific Computing Research, Office of Science, US Department of Energy under Contract NO. DE-AC05-00OR22725 with UT-Battelle, LLC. This research was also conducted in part under the auspices of the GE Global Research High Performance Computing program. This research used resources of the Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the US Department of Energy. Accordingly the US Government retains a non-exclusive, royalty-free license to publish or reproduce the published form of this contribution, or allow others to do so, for US Government purposes. All of the code described in this paper is available in the open-source LAMMPS software package, available at http://lammps.sandia.gov/or by contacting the authors. NR 30 TC 10 Z9 12 U1 0 U2 18 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0010-4655 EI 1879-2944 J9 COMPUT PHYS COMMUN JI Comput. Phys. Commun. PD DEC PY 2013 VL 184 IS 12 BP 2785 EP 2793 DI 10.1016/j.cpc.2013.08.002 PG 9 WC Computer Science, Interdisciplinary Applications; Physics, Mathematical SC Computer Science; Physics GA 276CH UT WOS:000328725200018 ER PT J AU Branson, O Redfern, SAT Tyliszczak, T Sadekov, A Langer, G Kimoto, K Elderfield, H AF Branson, Oscar Redfern, Simon A. T. Tyliszczak, Tolek Sadekov, Aleksey Langer, Gerald Kimoto, Katsunori Elderfield, Henry TI The coordination of Mg in foraminiferal calcite SO EARTH AND PLANETARY SCIENCE LETTERS LA English DT Article DE Mg/Ca; foraminifera; biomineralisation; palaeoproxy; paleoclimate ID TRANSMISSION ELECTRON-MICROSCOPY; X-RAY MICROSCOPY; PLANKTONIC-FORAMINIFERA; CRYSTAL-GROWTH; MG/CA RATIOS; TEMPERATURE; MAGNESIUM; SEAWATER; BIOMINERALIZATION; OVERGROWTHS AB The Mg/Ca ratio of foraminiferal calcite is a widely accepted and applied empirical proxy for ocean temperature. The analysis of foraminifera preserved in ocean sediments has been instrumental in developing our understanding of global climate, but the mechanisms behind the proxy are largely unknown. Analogies have been drawn to the inorganic precipitation of calcite, where the endothermic substitution of Mg for Ca is favoured at higher temperatures. However, evidence suggests that foraminiferal Mg incorporation may be more complex: foraminiferal magnesium is highly heterogeneous at the sub-micron scale, and high Mg areas coincide with elevated concentrations of organic molecules, Na, S and other trace elements. Fundamentally, the incorporation mode of Mg in foraminifera is unknown. Here we show that Mg is uniformly substituted for Ca within the calcite mineral lattice. The consistency of Mg-specific X-ray spectra gathered from nano-scale regions across the shell ('test') reveals that the coordination of Mg is uniform. The similarity of these spectra to that produced by dolomite shows that Mg is present in an octahedral coordination, ideally substituted for Ca in a calcite crystal structure. This demonstrates that Mg is heterogeneous in concentration, but not in structure. The degree of this uniformity implies the action of a continuous Mg incorporation mechanism, and therefore calcification mechanism, across these compositional bands in foraminifera. This constitutes a fundamental step towards a mechanistic understanding of foraminiferal calcification processes and the incorporation of calcite-bound palaeoenvironment proxies, such as Mg. (C) 2013 The Authors. Published by Elsevier B.V. All rights reserved. C1 [Branson, Oscar; Redfern, Simon A. T.; Sadekov, Aleksey; Langer, Gerald; Elderfield, Henry] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England. [Tyliszczak, Tolek] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Kimoto, Katsunori] JAMSTEC, Res Inst Global Change, Yokosuka, Kanagawa 2370061, Japan. RP Branson, O (reprint author), Univ Cambridge, Dept Earth Sci, Downing St, Cambridge CB2 3EQ, England. EM ob266@esc.cam.ac.uk RI Redfern, Simon/B-3733-2010; OI Redfern, Simon/0000-0001-9513-0147; Branson, Oscar/0000-0002-1851-497X FU ERC [2010-NEWLOG ADG-267931 HE]; NERC; Jesus College (Cambridge); Geological Society (UK); US Department of Energy (via ALS); EC [211384, 265103]; BMBF [FKZ 03F0608] FX The authors would like to acknowledge Sambuddha Misra, David Nicol and Martin Walker for technical assistance, and David Williams for proof reading. Foraminiferal specimens were obtained from: Dr. Katsunori Kimoto (Orbulina, Japan Agency for Marine-Earth Science), and Karina Kaczmarek and Antje Funcke (Amphistegina, Alfred Wegener Institute). This work was funded by the ERC (grant 2010-NEWLOG ADG-267931 HE), NERC, Jesus College (Cambridge), the Geological Society (UK) and the US Department of Energy (via ALS). The cultured foraminifera specimen was supported by EC grants 211384 (EU FP7 "EPOCA") and 265103 (Project MeDSeA), and BMBF grant FKZ 03F0608 (BIOACID). NR 47 TC 12 Z9 12 U1 2 U2 42 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0012-821X EI 1385-013X J9 EARTH PLANET SC LETT JI Earth Planet. Sci. Lett. PD DEC 1 PY 2013 VL 383 BP 134 EP 141 DI 10.1016/j.epsl.2013.09.037 PG 8 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 274FZ UT WOS:000328593500014 ER PT J AU Hinzman, LD Deal, CJ McGuire, AD Mernild, SH Polyakov, IV Walsh, JE AF Hinzman, Larry D. Deal, Clara J. McGuire, A. David Mernild, Sebastian H. Polyakov, Igor V. Walsh, John E. TI Trajectory of the Arctic as an integrated system SO ECOLOGICAL APPLICATIONS LA English DT Article DE Arctic atmosphere dynamics; Arctic climate change trajectories; Arctic climate system feedbacks; Arctic hydrology; Arctic land ecosystems; Arctic marine ecosystems; Arctic ocean dynamics; Arctic sea ice; Greenland ice sheet; permafrost ID GREENLAND ICE-SHEET; SEA-LEVEL RISE; INTERNATIONAL POLAR YEAR; HIGH-LATITUDE ECOSYSTEMS; SURFACE MASS-BALANCE; CLIMATE-CHANGE; PERMAFROST THAW; CARBON-CYCLE; BERING-SEA; OCEAN ACIDIFICATION AB Although much remains to be learned about the Arctic and its component processes, many of the most urgent scientific, engineering, and social questions can only be approached through a broader system perspective. Here, we address interactions between components of the Arctic system and assess feedbacks and the extent to which feedbacks (1) are now underway in the Arctic and (2) will shape the future trajectory of the Arctic system. We examine interdependent connections among atmospheric processes, oceanic processes, sea-ice dynamics, marine and terrestrial ecosystems, land surface stocks of carbon and water, glaciers and ice caps, and the Greenland ice sheet. Our emphasis on the interactions between components, both historical and anticipated, is targeted on the feedbacks, pathways, and processes that link these different components of the Arctic system. We present evidence that the physical components of the Arctic climate system are currently in extreme states, and that there is no indication that the system will deviate from this anomalous trajectory in the foreseeable future. The feedback for which the evidence of ongoing changes is most compelling is the surface albedo-temperature feedback, which is amplifying temperature changes over land (primarily in spring) and ocean (primarily in autumn-winter). Other feedbacks likely to emerge are those in which key processes include surface fluxes of trace gases, changes in the distribution of vegetation, changes in surface soil moisture, changes in atmospheric water vapor arising from higher temperatures and greater areas of open ocean, impacts of Arctic freshwater fluxes on the meridional overturning circulation of the ocean, and changes in Arctic clouds resulting from changes in water vapor content. C1 [Hinzman, Larry D.; Deal, Clara J.; Polyakov, Igor V.; Walsh, John E.] Univ Alaska Fairbanks, Int Arctic Res Ctr, Fairbanks, AK 99775 USA. [McGuire, A. David] Univ Alaska Fairbanks, US Geol Survey, Alaska Cooperat Fish & Wildlife Res Unit, Fairbanks, AK 99775 USA. [Mernild, Sebastian H.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Mernild, Sebastian H.] Ctr Estudios Cient, Glaciol & Climate Change Lab, Valdivia, Chile. RP Hinzman, LD (reprint author), Univ Alaska Fairbanks, Int Arctic Res Ctr, Fairbanks, AK 99775 USA. EM lhinzman@iarc.uaf.edu FU U.S. National Science Foundation Office of Polar Programs [OPP-0652838, OPP-0327664]; International Arctic Research Center, University of Alaska-Fairbanks; U.S. Department of Energy, Office of Science, Biological and Environmental Research through the Next Generation Ecosystem Experiment (NGEE Arctic); Los Alamos National Laboratory (LANL); National Nuclear Security Administration of the U.S. Department of Energy [DEAC52-06NA25396] FX This research was supported by the U.S. National Science Foundation Office of Polar Programs under Cooperative Agreement Nos. OPP-0652838 and OPP-0327664 with the International Arctic Research Center, University of Alaska-Fairbanks and by the U.S. Department of Energy, Office of Science, Biological and Environmental Research through the Next Generation Ecosystem Experiment (NGEE Arctic). S. Mernild's contribution was supported by Los Alamos National Laboratory (LANL). LANL is operated under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy under Contract DEAC52-06NA25396. 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 or the Department of Energy. NR 255 TC 44 Z9 44 U1 9 U2 97 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1051-0761 EI 1939-5582 J9 ECOL APPL JI Ecol. Appl. PD DEC PY 2013 VL 23 IS 8 BP 1837 EP 1868 DI 10.1890/11-1498.1 PG 32 WC Ecology; Environmental Sciences SC Environmental Sciences & Ecology GA 273XA UT WOS:000328568400008 PM 24555312 ER PT J AU Grim, P Singer, DJ Fisher, S Bramson, A Berger, WJ Reade, C Flocken, C Sales, A AF Grim, Patrick Singer, Daniel J. Fisher, Steven Bramson, Aaron Berger, William J. Reade, Christopher Flocken, Carissa Sales, Adam TI SCIENTIFIC NETWORKS ON DATA LANDSCAPES: QUESTION DIFFICULTY, EPISTEMIC SUCCESS, AND CONVERGENCE SO EPISTEME-A JOURNAL OF INDIVIDUAL AND SOCIAL EPISTEMOLOGY LA English DT Article ID COMMUNICATION; MODELS AB A scientific community can be modeled as a collection of epistemic agents attempting to answer questions, in part by communicating about their hypotheses and results. We can treat the pathways of scientific communication as a network. When we do, it becomes clear that the interaction between the structure of the network and the nature of the question under investigation affects epistemic desiderata, including accuracy and speed to community consensus. Here we build on previous work, both our own and others', in order to get a firmer grasp on precisely which features of scientific communities interact with which features of scientific questions in order to influence epistemic outcomes. Here we introduce a measure on the landscape meant to capture some aspects of the difficulty of answering an empirical question. We then investigate both how different communication networks affect whether the community finds the best answer and the time it takes for the community to reach consensus on an answer. We measure these two epistemic desiderata on a continuum of networks sampled from the Watts-Strogatz spectrum. It turns out that finding the best answer and reaching consensus exhibit radically different patterns. The time it takes for a community to reach a consensus in these models roughly tracks mean path length in the network. Whether a scientific community finds the best answer, on the other hand, tracks neither mean path length nor clustering coefficient. C1 [Singer, Daniel J.] Univ Penn, Philadelphia, PA 19104 USA. [Bramson, Aaron] Sandia Natl Labs, Livermore, CA 94550 USA. [Berger, William J.] Univ Michigan, Dept Polit Sci, Ann Arbor, MI 48109 USA. [Berger, William J.] Univ Michigan, NSF IGERT, Ann Arbor, MI 48109 USA. [Sales, Adam] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. RP Grim, P (reprint author), Univ Michigan, Ctr Study Complex Syst, Ann Arbor, MI 48109 USA. EM patrick.grim@stonybrook.edu; singerd@phil.upenn.edu RI Sales, Adam/K-4861-2016 OI Sales, Adam/0000-0001-5313-4617 FU NIGMS NIH HHS [U54 GM088491] NR 28 TC 2 Z9 2 U1 1 U2 3 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 1742-3600 EI 1750-0117 J9 EPISTEME-J INDIV SOC JI Episteme PD DEC PY 2013 VL 10 IS 4 BP 441 EP 464 DI 10.1017/epi.2013.36 PG 24 WC Philosophy SC Philosophy GA 271TL UT WOS:000328414400007 PM 24683416 ER PT J AU Chen, Y Aman, A Lugovy, M Orlovskaya, N Wang, S Huang, X Graule, T Kuebler, J AF Chen, Y. Aman, A. Lugovy, M. Orlovskaya, N. Wang, S. Huang, X. Graule, T. Kuebler, J. TI Residual Stress and Biaxial Strength in Sc2O3-CeO2-ZrO2/Y2O3-ZrO2 Layered Electrolytes SO FUEL CELLS LA English DT Article DE Biaxial Strength; Mechanical Properties; Modeling; Solid Oxide Fuel Cell; Thermal Residual Stress ID OXIDE FUEL-CELLS; YTTRIA-STABILIZED ZIRCONIA; COMPOSITES; SOFCS; ZRO2; SC2O3; CEO2 AB Multi-layered (Y2O3)(0.08)(ZrO2)(0.92)/(Sc2O3)(0.1)(CeO2)(0.01)-(ZrO2)(0.89)(YSZ/SCSZ) electrolytes have been designed, so that the inner SCSZ layers provided superior ionic conductivity and the outer YSZ skin layers maintained good chemical and phase stability. Due to the mismatch of coefficients of thermal expansion between layers of different compositions, the thermal residual stresses were generated. The theoretical residual stress and strain were calculated for different thickness ratios of the electrolytes. In order to study the residual stress effect on the mechanical properties, the biaxial flexure tests of electrolytes with various layered designs were performed via a ring-on-ring method at room temperature and 800 degrees C. The maximum principal stress at the fracture indicated improved flexure strength in the electrolytes with layered designs at both temperatures. It is believed to be the result of the residual compressive stress in the outer YSZ layer. In addition, the Weibull statistics of the stress at the fracture at room temperature was studied, and the values of residual stress presented at the outer layer were well verified. C1 [Chen, Y.; Aman, A.; Lugovy, M.; Orlovskaya, N.] Univ Cent Florida, Orlando, FL 32816 USA. [Chen, Y.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Lugovy, M.] Inst Problems Mat Sci, UA-03142 Kiev, Ukraine. [Wang, S.; Huang, X.] Univ S Carolina, Columbia, SC 29208 USA. [Graule, T.; Kuebler, J.] Empa, Lab High Performance Ceram, Swiss Fed Labs Mat Sci & Technol, CH-8600 Dubendorf, Switzerland. RP Orlovskaya, N (reprint author), Univ Cent Florida, 4000 Cent Florida Blvd, Orlando, FL 32816 USA. EM Nina.Orlovskaya@ucf.edu RI Chen, Yan/H-4913-2014; OI Chen, Yan/0000-0001-6095-1754; Kuebler, Jakob/0000-0003-1331-0721 FU NSF [DMR-0748364, CMMI-1030833] FX This work was supported by the NSF projects DMR-0748364 and CMMI-1030833. The authors thank Roland Bachtold for the kind help with mechanical testing in Empa. NR 38 TC 7 Z9 7 U1 3 U2 37 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1615-6846 EI 1615-6854 J9 FUEL CELLS JI Fuel Cells PD DEC PY 2013 VL 13 IS 6 BP 1068 EP 1075 DI 10.1002/fuce.201300015 PG 8 WC Electrochemistry; Energy & Fuels SC Electrochemistry; Energy & Fuels GA 270RM UT WOS:000328336300013 ER PT J AU Best, MG Gromme, S Deino, AL Christiansen, EH Hart, GL Tingey, DG AF Best, Myron G. Gromme, Sherman Deino, Alan L. Christiansen, Eric H. Hart, Garret L. Tingey, David G. TI The 36-18 Ma Central Nevada ignimbrite field and calderas, Great Basin, USA: Multicyclic super-eruptions SO GEOSPHERE LA English DT Article ID ASH-FLOW TUFFS; SILICIC MAGMA CHAMBERS; WESTERN-UNITED-STATES; EAST-CENTRAL NEVADA; VOLCANIC FIELD; NORTH-AMERICA; STRATIGRAPHIC FRAMEWORK; TECTONIC EVOLUTION; GRANITIC MAGMAS; SIERRA-NEVADA AB One of the greatest global manifestations of explosive silicic volcanism in the terrestrial rock record occurred during the middle Cenozoic over a large part of southwestern North America, from the Great Basin of Nevada and western Utah into Colorado, Arizona, New Mexico, and Mexico. This subduction-related ignimbrite flareup is the only one known in the world of its magnitude and of Mesozoic or Cenozoic age that is not related to continental breakup. The southern Great Basin ignimbrite province was a major product of the flareup. Its central and eastern sectors developed on the Great Basin altiplano, a high orogenic plateau of limited relief dating from pulses of late Paleozoic through Mesozoic orogenic contractile deformation. Caldera-forming activity migrated southwestward through time in response to rollback of a once-flat slab of subducting lithosphere. In the central sector of the southern Great Basin ignimbrite province, 11 partly exposed, mostly overlapping source calderas and one concealed source comprise the 36-18 Ma Central Nevada caldera complex. Calderas have diameters as much as 50 km, to possibly 80 km. Intracaldera tuff and intercalated wall-collapse breccia are at least 2000 m thick. Surrounding outflow ignimbrites consist of 17 regional cooling units (>200 km(3)) that have been correlated over two or more mountain ranges on the basis of stratigraphic position, paleomagnetic direction, chemical and modal composition, and Ar-40/Ar-39 age. Many additional smaller cooling units have been recognized. Possibly as many as eight of the ignimbrites resulted from super-eruptions of 1000 km(3) to as much as 4800 km(3). This Central Nevada ignimbrite field is presently exposed over an area of similar to 65,000 km(2) in south-central Nevada and had a volume of 25,000 km(3) corrected for post-volcanic crustal extension. Six of the largest eruptions broadcast ash flows over an extension-corrected area of greater than 16,000 km(2) and as much as 160 km from their caldera sources. Individual sections of outflow tuff include as many as 14 ignimbrite cooling units; aggregate thicknesses locally reach a kilometer, and stacks a few hundred meters thick are common. Sequences are almost everywhere conformable and lack substantial intervening erosional debris and angular discordances that would testify to synvolcanic crustal extension. Beds of fallout ash a few meters thick associated with the largest eruption have been recognized in the mid-continent of the U.S. Six caldera-forming eruptive episodes are separated by five lulls in activity, each lasting from 1.7 to 4.4 m.y., during which time little (<200 km(3)) or no ignimbrite was deposited. Some of the longer lulls that preceded the most voluminous eruptions likely reflected the time for accumulation of magma in huge shallow chambers before eruption was triggered. Other long lulls preceded the last two, single eruptions as the arc magma-generating system was waning prior to the transition to non-arc magma production to the south in the Southwestern Nevada volcanic field. Central Nevada ignimbrites are mostly calc-alkalic and high-K with trace element patterns typical of subduction-related arcs; they range from high-silica (78 wt%) rhyolite to low-silica (63 wt%) dacite. Most ignimbrites are rhyolite, from the earliest to the latest eruptions in the field, and most of these are phenocryst rich. The largest ignimbrite (4800 km(3)), emplaced at 31.69 Ma, is a phenocryst- rich, normally zoned rhyolite-dacite. Three monotonous intermediate cooling units of relatively uniform phenocryst-rich dacite were erupted in rapid succession at 27.57 Ma; they have an estimated aggregate volume of 4500 km(3). These "main-trend" rhyolite and dacite ignimbrites were derived from relatively low-temperature (700-800 degrees C), waterrich magmas that equilibrated a couple of log units more oxidized than the QFM (quartzfayalite- magnetite) oxygen buffer with an assemblage of plagioclase, sanidine, quartz, biotite, Fe-Ti oxides, zircon, and apatite with or without hornblende, pyroxene, and titanite at depths of similar to 8-12 km. Magmas were created in unusually thick crust (similar to 60 km) as large-scale inputs of mantle-derived basaltic magma powered partial melting, assimilation, mixing, and differentiation processes. "Off-trend" ignimbrites include cooling units of the 600 km(3) trachydacitic Isom-type tuffs that contain sparse phenocrysts of plagioclase, clino-and ortho-pyroxene, and Fe-Ti oxides derived from drier and hotter magmas. These magmas erupted immediately after the monotonous intermediates, from ca. 27 to 23 Ma, and were derived by fractionation from andesitic differentiates of the mantlederived magmas in the deeper crust. Younger, off-trend rhyolitic magmas possessed some of the same unusually high TiO2, K2O, Zr, and Ba contents as those of the Isom type and may be rhyolitic differentiates of Isom-type trachydacites or rhyolitic melts contaminated with Isom-type magma. The distinctive couplet of monotonous intermediates and trachydacitic Isom-type tuffs in the Central Nevada field is found in much greater volume in the coeval Indian Peak-Caliente field to the east, where monotonous intermediates have an extension corrected volume of 12,300 km(3) and Isom-type tuffs have a volume of 4200 km(3). However, in the rhyolite-dominant Western Nevada field to the west, monotonous intermediates have not been recognized and trachydacitic Isomtype tuffs occur in only very small volumes, probably no more than 50 km(3) total. These composition-volume contrasts appear to be related to the crustal thickness that diminished westward during the middle Cenozoic ignimbrite fl areup. The distinctive couplet of ignimbrites has not been recognized elsewhere, to our knowledge, in the flareup fields in southwestern North America. Extrusion of intermediate-composition lavas at the inception of the ignimbrite flare up in the northeastern part of the Central Nevada field created large lava piles. Later extrusions from 33 to 24 Ma were virtually absent but modest activity resumed thereafter and persisted until the end of the ignimbrite flareup. All together, the volume of andesitic lava is less than one-tenth the volume of contemporaneous silicic ignimbrite; like proportions occur in the ignimbrite fields to the west and east in the southern Great Basin ignimbrite province. This small proportion, together with the absence of basalt lavas, reflects the unusually thick crust in which silicic magmas were being generated during the ignimbrite flareup. In sharp contrast, flareups in volcanic fields elsewhere in the southwestern U.S. resulted in subordinate ignimbrite relative to lavas. C1 [Best, Myron G.; Christiansen, Eric H.; Tingey, David G.] Brigham Young Univ, Dept Geol Sci, Provo, UT 84602 USA. [Deino, Alan L.] Berkeley Geochronol Ctr, Berkeley, CA 94709 USA. [Hart, Garret L.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Best, MG (reprint author), Brigham Young Univ, Dept Geol Sci, Provo, UT 84602 USA. OI Christiansen, Eric/0000-0002-1108-5260 NR 112 TC 10 Z9 10 U1 3 U2 22 PU GEOLOGICAL SOC AMER, INC PI BOULDER PA PO BOX 9140, BOULDER, CO 80301-9140 USA SN 1553-040X J9 GEOSPHERE JI Geosphere PD DEC PY 2013 VL 9 IS 6 BP 1562 EP 1636 DI 10.1130/GES00945.1 PG 75 WC Geosciences, Multidisciplinary SC Geology GA 273AZ UT WOS:000328506400008 ER PT J AU Hu, R Chen, YF Liu, HH Zhou, CB AF Hu, R. Chen, Y. -F. Liu, H. -H. Zhou, C. -B. TI A water retention curve and unsaturated hydraulic conductivity model for deformable soils: consideration of the change in pore-size distribution SO GEOTECHNIQUE LA English DT Article DE constitutive relations; fabric/structure of soils; partial saturation; permeability; suction ID MERCURY INTRUSION POROSIMETRY; CLAYEY SOILS; BEHAVIOR; CONSOLIDATION; PERMEABILITY; COMPACTION; EVOLUTION; DENSITY; MICROSTRUCTURE AB This paper presents a hysteretic water retention curve (WRC) and unsaturated hydraulic conductivity model for deformable soils based on the change in pore-size distribution (PSD). The PSD plays a decisive role in the water retention behaviour of soils. Although its evolution during deformation is rather complicated, experimental data showed that the overall shapes and distribution characteristics of the PSD function are not significantly altered. Based on these findings, the PSD function at a deformed state is obtained by horizontal shifting and vertical scaling of the corresponding PSD function at a reference state. On this basis, a hysteretic WRC model is formulated to account for the influences of deformation and hysteresis on the variation of saturation, using seven model parameters with clear physical meanings. The proposed model is then incorporated in the Mualem model to predict the unsaturated hydraulic conductivity for deformable soils, using only one additional parameter. A large number of published laboratory tests are used to validate the proposed model, showing that it can reasonably capture important features of retention and permeability properties for deformable soils in most cases under consideration. C1 [Hu, R.; Chen, Y. -F.; Zhou, C. -B.] Wuhan Univ, State Key Lab Water Resources & Hydropower Engn S, Wuhan, Peoples R China. [Hu, R.; Chen, Y. -F.; Zhou, C. -B.] Wuhan Univ, Minist Educ, Key Lab Rock Mech Hydraul Struct Engn, Wuhan, Peoples R China. [Liu, H. -H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Hu, R (reprint author), Wuhan Univ, State Key Lab Water Resources & Hydropower Engn S, Wuhan, Peoples R China. RI Zhou, Chuangbing/A-6964-2015; Zhou, Chuang-Bing/B-4254-2017 OI Zhou, Chuangbing/0000-0002-0114-735X; FU National Natural Science Foundation of China [51222903, 51079107, 51179136]; National Basic Research programme of China [2011CB013500] FX The financial support from the National Natural Science Foundation of China (Nos 51222903, 51079107 and 51179136) and the National Basic Research programme of China (No. 2011CB013500) is gratefully acknowledged. NR 54 TC 16 Z9 16 U1 4 U2 56 PU ICE PUBLISHING PI WESTMINISTER PA INST CIVIL ENGINEERS, 1 GREAT GEORGE ST, WESTMINISTER SW 1P 3AA, ENGLAND SN 0016-8505 EI 1751-7656 J9 GEOTECHNIQUE JI Geotechnique PD DEC PY 2013 VL 63 IS 16 BP 1389 EP 1405 DI 10.1680/geot.12.P.182 PG 17 WC Engineering, Geological SC Engineering GA 273MB UT WOS:000328537900003 ER PT J AU Doughty, C Freifeld, BM AF Doughty, Christine Freifeld, Barry M. TI Modeling CO2 injection at Cranfield, Mississippi: Investigation of methane and temperature effects SO GREENHOUSE GASES-SCIENCE AND TECHNOLOGY LA English DT Article DE CO2 geologic sequestration; deep saline aquifer; numerical modeling; multiphase flow; methane; temperature ID GEOLOGICAL SEQUESTRATION; POROUS-MEDIA; FLOW; STORAGE; SOLUBILITY; AQUIFERS; CHLORIDE; VOLUME; WATER; USA AB A large-scale carbon dioxide (CO2) injection pilot is ongoing at Cranfield, Mississippi, in a saline aquifer with high dissolved methane (CH4) content, employing one injection well and two observation wells. The breakthrough of CH4 and CO2 at the observation wells provides insights to phase partitioning and the multipath nature of flow through the formation. Injected CO2 is cooler than the formation temperature, making temperature another useful observation. Simulations of the first year of CO2 injection were conducted with the numerical simulator TOUGH2 and the equation of state module EOS7C, which includes CO2, CH4, and H2O, using an axisymmetric model with layering based on well logs from the injection well. Although the simplification of an axisymmetric model precludes study of formation dip or lateral heterogeneity, its simple structure enables a focus on physical processes involving the phase partitioning of CH4 and CO2, and temperature effects. Field observations that the model reproduces include the arrival of a bank of free-phase CH4 ahead of the main CO2 plume at each observation well, and non-monotonic changes in CH4 and CO2 mole fraction as a function of time, suggesting that multiple distinct flow paths exist between the injection well and the observation wells, each with its own bank of free-phase CH4 leading the CO2. Model results are compared with temperature observations made in the field with a Distributed Temperature Sensor (DTS) system, suggesting that a well-defined thermal response reached the near observation well within the seven-month monitoring period, but not the more distant observation well. (c) 2013 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Doughty, Christine] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Hydrogeol Grp, Div Earth Sci, Berkeley, CA 94720 USA. [Doughty, Christine; Freifeld, Barry M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Doughty, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM cadoughty@lbl.gov RI Doughty, Christine/G-2389-2015; Freifeld, Barry/F-3173-2010 FU National Energy Technology Laboratory, US Department of Energy, Office of Fossil Energy; DOE [DE-AC02-05CH11231] FX We acknowledge Denbury Onshore, LLC for hosting the Cranfield CO2 injection pilot test, Sue Hovorka of Texas Bureau of Economic Geology for guiding the project, Tom Daley for coordinating LBNL's participation, and Nic Spycher for providing insights into CO2 solubility data. The comments by two anonymous reviewers greatly improved the paper and are much appreciated. Funding is through SECARB (Southeast Carbon Sequestration Partnership), provided by the National Energy Technology Laboratory, US Department of Energy, Office of Fossil Energy. LBNL is funded under DOE Contract Number DE-AC02-05CH11231. NR 30 TC 13 Z9 13 U1 1 U2 13 PU WILEY PERIODICALS, INC PI SAN FRANCISCO PA ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA SN 2152-3878 J9 GREENH GASES JI Greenh. Gases PD DEC PY 2013 VL 3 IS 6 SI SI BP 475 EP 490 DI 10.1002/ghg.1363 PG 16 WC Energy & Fuels; Engineering, Environmental; Environmental Sciences SC Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 270TL UT WOS:000328341500005 ER PT J AU Ngoc, TDT Doughty, C Lefebvre, R Malo, M AF Ngoc, T. D. Tran Doughty, Christine Lefebvre, Rene Malo, Michel TI Injectivity of carbon dioxide in the St. Lawrence Platform, Quebec (Canada): A sensitivity study SO GREENHOUSE GASES-SCIENCE AND TECHNOLOGY LA English DT Article DE Becancour; CO2 geologic sequestration; numerical modeling; injectivity; deep saline aquifer; sensitivity analysis; storage capacity ID CO2 STORAGE CAPACITY; RELATIVE PERMEABILITY; SALINE AQUIFERS; HYDRAULIC CONDUCTIVITY; GEOLOGIC STORAGE; BRINE AQUIFERS; POROUS-MEDIA; FLOW; PRESSURE; SEQUESTRATION AB Injectivity of CO2 in the Becancour deep saline aquifers, St. Lawrence Platform (Quebec), was investigated using 2D radial numerical simulations with TOUGH2/ECO2N. In order to have an appropriate choice for the CO2 injection rate and the duration of injection, sensitivity analyses were carried out, considering different values of hydrodynamic, chemical-petrophysical, and geometric parameters affecting CO2 injection in a brine reservoir. The parameterization analysis for capillary pressure and relative permeability models indicated large uncertainty for this case study. Simulations took into account Becancour reservoir conditions in which the maximum pressure was limited to the fracturing pressure. The sensitivity analysis provides guidance on potential injection scenarios. To remain below fracturing pressure, intermittent 5-year injection periods can be used, with a mass injection rate up to approximate to 20 kg/s, alternating with half-year periods without injection. This scenario could give maximum CO2 storage in the aquifer. CO2 storage capacities in different phases were calculated versus time. This study shows that the northeastern reservoir block of the Becancour area could host about 10 Mt CO2, which represents 15% to 50% of regional yearly CO2 emissions during about 60 and 20 years for the case of the injection formation permeability of 0.89 x 10(-15) m(2) and 4.17 x 10(-15) m(2), respectively. Finally, this modeling study will also be the basis for the design of a pilot CO2 injection test at the study site. (c) 2013 Society of Chemical Industry and John Wiley & Sons, Ltd C1 [Ngoc, T. D. Tran; Lefebvre, Rene; Malo, Michel] Ctr Eau Terre Environm INRS ETE, Inst Natl Rech Sci, Quebec City, PQ G1K 9A9, Canada. [Doughty, Christine] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Ngoc, TDT (reprint author), Ctr Eau Terre Environm INRS ETE, Inst Natl Rech Sci, 490 Rue Couronne, Quebec City, PQ G1K 9A9, Canada. EM tien_dung.tran_ngoc@ete.inrs.ca RI Lefebvre, Rene/D-6783-2016; Doughty, Christine/G-2389-2015 OI Lefebvre, Rene/0000-0002-7938-9930; FU Ministere du Developpement durable, de l'Environnement et des Parcs du Quebec (MDDEPQ) FX The authors would like to acknowledge The Ministere du Developpement durable, de l'Environnement et des Parcs du Quebec (MDDEPQ) who financed this research in the framework of the Quebec research chair on CO2 geological sequestration. We wish to acknowledge the anonymous reviewers as well as the Editor-in-Chief for their detailed comments and suggestions during the review process, which reinforced the quality of the manuscript. The paper is the result of the collaboration between the INRS-ETE and LNBL under agreement no WF007555. NR 80 TC 0 Z9 0 U1 1 U2 6 PU WILEY PERIODICALS, INC PI SAN FRANCISCO PA ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA SN 2152-3878 J9 GREENH GASES JI Greenh. Gases PD DEC PY 2013 VL 3 IS 6 SI SI BP 516 EP 540 DI 10.1002/ghg.1387 PG 25 WC Energy & Fuels; Engineering, Environmental; Environmental Sciences SC Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 270TL UT WOS:000328341500008 ER PT J AU Underwood, EB Bowers, S Guzy, JC Lovich, JE Taylor, CA Gibbons, JW Dorcas, ME AF Underwood, Elizabeth B. Bowers, Sarah Guzy, Jacquelyn C. Lovich, Jeffrey E. Taylor, Carole A. Gibbons, J. Whitfield Dorcas, Michael E. TI SEXUAL DIMORPHISM AND FEEDING ECOLOGY OF DIAMOND-BACKED TERRAPINS (MALACLEMYS TERRAPIN) SO HERPETOLOGICA LA English DT Article DE Bite force; Emydidae; Handling time; Head size; Jaw musculature ID BITE FORCE; TROPHIC MORPHOLOGY; LACERTID LIZARDS; SIZE DIMORPHISM; SALT MARSHES; PERFORMANCE; PREY; DIET; EVOLUTION; TURTLES AB Natural and sexual selection are frequently invoked as causes of sexual size dimorphism in animals. Many species of turtles, including the Diamond-backed Terrapin (Malaclemys terrapin), exhibit sexual dimorphism in body size, possibly enabling the sexes to exploit different resources and reduce intraspecific competition. Female terrapins not only have larger body sizes but also disproportionately larger skulls and jaws relative to males. To better understand the relationship between skull morphology and terrapin feeding ecology, we measured the in-lever to out-lever ratios of 27 male and 33 female terrapin jaws to evaluate biomechanics of the trophic apparatus. In addition, we measured prey handling times by feeding Fiddler Crabs (Uca pugnax), a natural prey item, to 24 terrapins in the laboratory. Our results indicate that although females have disproportionately larger heads, they have similar in: out lever ratios to males, suggesting that differences in adductor muscle mass are more important in determining bite force than jaw in: out lever ratios. Females also had considerably reduced prey handling times. Understanding the factors affecting terrapin feeding ecology can illuminate the potential roles male and female terrapins play as top-down predators that regulate grazing of Periwinkle Snails (Littorina irrorata) on Cord Grass (Spartina alterniflora). C1 [Underwood, Elizabeth B.; Bowers, Sarah; Guzy, Jacquelyn C.; Dorcas, Michael E.] Davidson Coll, Dept Biol, Davidson, NC 28035 USA. [Underwood, Elizabeth B.] Cape Eleuthera Inst, Rock Sound, Eleuthera, Bahamas. [Lovich, Jeffrey E.] US Geol Survey, Southwest Biol Sci Ctr, Flagstaff, AZ 86001 USA. [Taylor, Carole A.] Univ S Carolina, Aiken, SC 29801 USA. [Gibbons, J. Whitfield] Savannah River Ecol Lab, Aiken, SC 29802 USA. RP Guzy, JC (reprint author), Univ Arkansas, Dept Biol, Fayetteville, AR 72701 USA. EM jackieguzy@gmail.com OI Lovich, Jeffrey/0000-0002-7789-2831 FU Davidson College Biology Department, a Davidson College Faculty Research Grant; Pittman Foundation; US Department of Energy [DE-ACO9-76SROO-819]; University of Georgia, Savannah River Ecology Laboratory [DE-ACO9-76SROO-819] FX We thank the various individuals and institutions that loaned skeletal specimens for this research, specifically R. Burke (Hofstra University), Harvard Museum of Comparative Zoology, Field Museum of Natural History, Smithsonian National Museum of Natural History, Florida Museum of Natural History, Michigan State University Museum, and Carnegie Museum of Natural History. We also thank M. L. Habegger (University of South Florida) for guidance in skull morphology analyses. A. Baker (Resort Quest) provided housing for our research and naturalists from the Kiawah Nature Center and assisted with numerous logistical issues. Funding for this research was provided by Davidson College Biology Department, a Davidson College Faculty Research Grant to MED, and the Pittman Foundation. This research was approved by the Davidson College and University of Georgia Institutional Animal Care and Use Committees. Research was conducted under a permit to JWG from the South Carolina Department of Natural Resources. Research and manuscript preparation were supported by contract number DE-ACO9-76SROO-819 between the US Department of Energy and the University of Georgia, Savannah River Ecology Laboratory. Any use of trade, product, or firm names is for descriptive purposes only and does not imply endorsement by the U.S. Government. NR 40 TC 4 Z9 4 U1 2 U2 20 PU HERPETOLOGISTS LEAGUE PI EMPORIA PA EMPORIA STATE UNIV, DIVISION BIOLOGICAL SCIENCES, 1200 COMMERCIAL ST, EMPORIA, KS 66801-5087 USA SN 0018-0831 EI 1938-5099 J9 HERPETOLOGICA JI Herpetologica PD DEC PY 2013 VL 69 IS 4 BP 397 EP 404 PG 8 WC Zoology SC Zoology GA 273MP UT WOS:000328539300002 ER PT J AU Wereszczak, AA Morrissey, TG Volante, CN Farris, PJ Groele, RJ Wiles, RH Wang, H AF Wereszczak, Andrew A. Morrissey, Timothy G. Volante, Charles N. Farris, Phillip J., Jr. Groele, Robert J. Wiles, Randy H. Wang, Hsin TI Thermally Conductive MgO-Filled Epoxy Molding Compounds SO IEEE TRANSACTIONS ON COMPONENTS PACKAGING AND MANUFACTURING TECHNOLOGY LA English DT Article DE Epoxy molding compound (EMC); fillers; magnesium oxide (MgO); original equipment manufacturer; thermal conductivity; thermal management ID ALUMINUM NITRIDE; COMPOSITES; PARTICLES AB The use of magnesium oxide (MgO) as a filler in an epoxy molding compound (EMC) was considered to identify the maximum thermal conductivity that could be achieved without compromising rheological or processing control and processing flexibility. MgO is an attractive candidate filler for EMCs used in automotive and other applications because MgO is inexpensive, electrically insulative, has relatively high thermal conductivity, is nontoxic, and is a relatively soft filler material meaning it will be less abrasive to surfaces it contacts during its processing and shape molding. A maximum bulk thermal conductivity of 3 W/mK was achieved with a 56% volume fraction of MgO filler. This 56 vol% MgO-filled EMC has a thermal conductivity approximately twice that of traditional silica-filled EMCs with the same volume fraction of filler and has equivalent electrical insulative, thermal expansion, and water absorption characteristics. It is concluded that if a thermal conductivity greater than 3 W/mK is needed in an EMC, then a much more expensive filler material than MgO must be used. C1 [Wereszczak, Andrew A.; Morrissey, Timothy G.; Wiles, Randy H.; Wang, Hsin] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. [Morrissey, Timothy G.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37830 USA. [Volante, Charles N.; Farris, Phillip J., Jr.; Groele, Robert J.] SolEpoxy Inc, Olean, NY 14760 USA. RP Wereszczak, AA (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. EM wereszczakaa@ornl.gov; tgmorrissey@gmail.com; Charles.Volante@solepoxy.com; Phil.Farris@solepoxy.com; robert.groele@solepoxy.com; wilesrh@ornl.gov; wangh2@ornl.gov RI Wang, Hsin/A-1942-2013; Wereszczak, Andrew/I-7310-2016; Morrissey, Timothy/M-4136-2016 OI Wang, Hsin/0000-0003-2426-9867; Wereszczak, Andrew/0000-0002-8344-092X; Morrissey, Timothy/0000-0002-0123-4998 FU U.S. Department of Energy; Office of Vehicle Technologies; Propulsion Materials Program under UT-Battelle, LLC [DE-AC05-00OR22725] FX This work was supported in part by the U.S. Department of Energy, in part by the Assistant Secretary for Energy Efficiency and Renewable Energy, in part by the Office of Vehicle Technologies, and in part by the Propulsion Materials Program under Contract DE-AC05-00OR22725 with UT-Battelle, LLC. Recommended for publication by Associate Editor J. J. Liu upon evaluation of reviewers' comments. NR 34 TC 3 Z9 4 U1 3 U2 32 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3950 EI 2156-3985 J9 IEEE T COMP PACK MAN JI IEEE Trans. Compon. Pack. Manuf. Technol. PD DEC PY 2013 VL 3 IS 12 BP 1994 EP 2005 DI 10.1109/TCPMT.2013.2281212 PG 12 WC Engineering, Manufacturing; Engineering, Electrical & Electronic; Materials Science, Multidisciplinary SC Engineering; Materials Science GA 277ZB UT WOS:000328856700001 ER PT J AU Rodenbeck, CT Peterson, KA Sandoval, CE Brakora, K Thiesen, J Russick, EM Ortiz, RA AF Rodenbeck, Christopher T. Peterson, Kenneth A. Sandoval, Charles E. Brakora, Karl Thiesen, Jack Russick, Edward M. Ortiz, Ray A. TI Electrooptic Inspection of Vector Leakage in Radiofrequency Multichip Modules SO IEEE TRANSACTIONS ON ELECTROMAGNETIC COMPATIBILITY LA English DT Article DE Electromagnetic shielding; electrooptic (EO) measurements; low-temperature cofired ceramic (LTCC); multichip modules; radiofrequency integrated circuits (RFICs) ID MICROWAVE; FIELD; HETERODYNE; LINES AB This paper demonstrates a new approach for the measurement of vector electromagnetic leakage within tightly integrated electronic subsystems. Specifically, the effect of shielding and encapsulation techniques commonly used in radiofrequency (RF) multichip modules is investigated using an electrooptic (EO) near-field measurement system. The test vehicle used for this study is a single-chip 50-W microwave power amplifier integrated into a multilayer low-temperature cofired ceramic module. The measured near-field data show power intensity at 2.5 GHz with up to 0.2-mm resolution for each of the three x-, y-, and z-directed electric field vectors. The resulting images illustrate 1) the polarization-dependent shortcomings of the ubiquitous "via-fence" shielding technique and 2) the formation of surface waves in microstrip substrates due to impedance mismatch. These results are evidence of the applicability of the EO technique to the diagnosis of electromagnetic compatibility issues within compact RF multichip modules. C1 [Rodenbeck, Christopher T.; Peterson, Kenneth A.; Sandoval, Charles E.; Russick, Edward M.; Ortiz, Ray A.] Sandia Natl Labs, Albuquerque, NM 87123 USA. [Brakora, Karl; Thiesen, Jack] EMAG Technol Inc, Ann Arbor, MI 48108 USA. RP Rodenbeck, CT (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. EM chris.rodenbeck@ieee.org; peterska@sandia.gov; cesando@sandia.gov; kbrakora@emagtech.com; jthiesen@emagtech.com; emrussi@sandia.gov; urayday007@aol.com FU United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 28 TC 1 Z9 1 U1 2 U2 3 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9375 EI 1558-187X J9 IEEE T ELECTROMAGN C JI IEEE Trans. Electromagn. Compat. PD DEC PY 2013 VL 55 IS 6 BP 1093 EP 1099 DI 10.1109/TEMC.2013.2265049 PG 7 WC Engineering, Electrical & Electronic; Telecommunications SC Engineering; Telecommunications GA 275SM UT WOS:000328697800013 ER PT J AU Korolev, YD Frants, OB Landl, NV Geyman, VG Karengin, AG Pobereznikov, AD Kim, Y Rosocha, LA Matveev, IB AF Korolev, Yury D. Frants, Oleg B. Landl, Nikolay V. Geyman, Vladimir G. Karengin, Alexander G. Pobereznikov, Andrey D. Kim, Yongho Rosocha, Louis A. Matveev, Igor B. TI Plasma-Assisted Combustion System for Incineration of Oil Slimes SO IEEE TRANSACTIONS ON PLASMA SCIENCE LA English DT Article DE Hydrocarbon oxidation; oil slime; plasma-assisted combustion; plasma torches ID ATMOSPHERIC-PRESSURE; GLOW-DISCHARGE; GAS-DISCHARGE; POLYMER-FILMS; GLIDING ARC; IGNITION; TORCH; FLAME; CONTRACTION; ELECTRODES AB This paper deals with the experiments on methane oxidation in a torch flame that is sustained in a combustion chamber by a low-current nonsteady-state plasmatron. The regimes of operation for such a system in a wide range of air-methane mixtures are analyzed. With the results of experiments, a torch flame generator with a heat power density per unit area at the exit of combustion chamber of about 1 kW/cm(2) is developed. The generator represents an independent unit that can be used in different applications. As an example of application, a usage of the generator in an installation for incineration of oil slimes is described. The flame with a total heat power at a level of 10 kW is directed to a furnace where it assists the burning process of an atomized water-slime composition. Typical content of water in the composition is from 40% to 50% and total expenditure of the composition in continuous mode of operation is from 400 to 600 L/h. The productivity of the installation with respect to slime incineration amounts to 0.25 m(3)/h. C1 [Korolev, Yury D.; Frants, Oleg B.; Landl, Nikolay V.; Geyman, Vladimir G.] Russian Acad Sci, Inst High Current Elect, Tomsk 634055, Russia. [Korolev, Yury D.; Karengin, Alexander G.; Pobereznikov, Andrey D.] Tomsk Polytech Univ, Tomsk 634050, Russia. [Korolev, Yury D.] Tomsk State Univ, Tomsk 634050, Russia. [Kim, Yongho; Rosocha, Louis A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Matveev, Igor B.] Appl Plasma Technol, Mclean, VA 22101 USA. RP Korolev, YD (reprint author), Russian Acad Sci, Inst High Current Elect, Tomsk 634055, Russia. EM korolev@lnp.hcei.tsc.ru; frants@lnp.hcei.tsc.ru; landl@lnp.hcei.tsc.ru; geyman@lnp.hcei.tsc.ru; karengin@tpu.ru; andrewpad@tpu.ru; yhkim@lanl.gov; plasmamon@msn.com; i.matveev@att.net RI Korolev, Yury/J-6212-2014; Landl, Nikolay/G-9308-2012 OI Korolev, Yury/0000-0002-6438-1178; FU International Scientific Technology Center [3959]; Russian Foundation for Basic Research [11-08-00671] FX This work was supported in part by the International Scientific Technology Center under Project 3959 and in part by the Russian Foundation for Basic Research under Grant 11-08-00671. NR 44 TC 6 Z9 8 U1 1 U2 38 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 DEC PY 2013 VL 41 IS 12 SI SI BP 3214 EP 3222 DI 10.1109/TPS.2013.2281058 PN 1 PG 9 WC Physics, Fluids & Plasmas SC Physics GA 275TS UT WOS:000328701100005 ER PT J AU Delzanno, GL Camporeale, E Moulton, JD Borovsky, JE MacDonald, EA Thomsen, MF AF Delzanno, Gian Luca Camporeale, Enrico Moulton, J. David Borovsky, Joseph E. MacDonald, Elizabeth A. Thomsen, Michelle F. TI CPIC: A Curvilinear Particle-in-Cell Code for Plasma-Material Interaction Studies SO IEEE TRANSACTIONS ON PLASMA SCIENCE LA English DT Article DE Simulation software; spacecraft charging ID PARALLEL COMPUTERS; SIMULATIONS; DISCHARGES; IMPLICIT; ENERGY; TOOL AB We describe a new electrostatic particle-in-cell (PIC) code in curvilinear geometry called curvilinear PIC (CPIC). The code models the microscopic (kinetic) evolution of a plasma with the PIC method, coupled with an adaptive computational grid that can conform to arbitrarily shaped domains. CPIC is particularly suited for multiscale problems associated with the interaction of complex objects with plasmas. A map is introduced between the physical space and the logical space, where the grid is uniform and Cartesian. In CPIC, most of the operations are performed in logical space. CPIC was designed following criteria of versatility, robustness, and performance. Its main features are the use of structured meshes, a scalable field solver based on the black box multigrid algorithm and a hybrid mover, where particles' position is in logical space while the velocity is in physical space. Test examples involving the interaction of a plasma with material boundaries are presented. C1 [Delzanno, Gian Luca; Camporeale, Enrico; Moulton, J. David] Los Alamos Natl Lab, Appl Math & Plasma Phys Grp T5, Los Alamos, NM 87545 USA. [Borovsky, Joseph E.] Space Sci Inst, Boulder, CO 80301 USA. [MacDonald, Elizabeth A.; Thomsen, Michelle F.] Los Alamos Natl Lab, ISR Space Sci Applicat Grp 1, Los Alamos, NM 87545 USA. RP Delzanno, GL (reprint author), Los Alamos Natl Lab, Appl Math & Plasma Phys Grp T5, POB 1663, Los Alamos, NM 87545 USA. EM delzanno@lanl.gov; enrico@lanl.gov; moulton@lanl.gov; jborovsky@SpaceScience.org; macdonald@lanl.gov; mthomsen@lanl.gov OI Delzanno, Gian Luca/0000-0002-7030-2683 FU Laboratory Directed Research and Development Program of the Los Alamos National Laboratory; National Nuclear Security Administration of the U. S. Department of Energy by Los Alamos National Laboratory; Los Alamos National Security, LLC [DE-AC52-06NA25396] FX This work was supported by the Laboratory Directed Research and Development Program of the Los Alamos National Laboratory and was performed under the auspices of the National Nuclear Security Administration of the U. S. Department of Energy by Los Alamos National Laboratory, operated by Los Alamos National Security, LLC, under Contract DE-AC52-06NA25396. NR 40 TC 9 Z9 9 U1 1 U2 14 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 DEC PY 2013 VL 41 IS 12 SI SI BP 3577 EP 3587 DI 10.1109/TPS.2013.2290060 PN 2 PG 11 WC Physics, Fluids & Plasmas SC Physics GA 275UO UT WOS:000328703500035 ER PT J AU Banerjee, J Nilsen-Hamilton, M AF Banerjee, Jayeeta Nilsen-Hamilton, Marit TI Aptamers: multifunctional molecules for biomedical research SO JOURNAL OF MOLECULAR MEDICINE-JMM LA English DT Review DE Aptamer; Biosensors; Drug delivery; In vitro selection; Modified nucleic acid; SELEX ID NUCLEIC-ACID APTAMERS; NEUTRALIZES R5 STRAINS; BREAST-CANCER CELLS; RNA APTAMERS; DNA APTAMERS; COLORIMETRIC DETECTION; REVERSE-TRANSCRIPTASE; QUANTUM-DOT; CONFORMATIONAL CAPTURE; LINKED NANOSTRUCTURES AB Aptamers are single-stranded oligonucleotides that fold into well-defined three-dimensional shapes, allowing them to bind their targets with high affinity and specificity. They can be generated through an in vitro process called "Systemic Evolution of Ligands by Exponential Enrichment" and applied for specific detection, inhibition, and characterization of various targets like small organic and inorganic molecules, proteins, and whole cells. Aptamers have also been called chemical antibodies because of their synthetic origin and their similar modes of action to antibodies. They exhibit significant advantages over antibodies in terms of their small size, synthetic accessibility, and ability to be chemically modified and thus endowed with new properties. The first generation of aptamer drug "Macugen" was available for public use within 25 years of the discovery of aptamers. With others in the pipeline for clinical trials, this emerging field of medical biotechnology is raising significant interest. However, aptamers pose different problems for their development than for antibodies that need to be addressed to achieve practical applications. It is likely that current developments in aptamer engineering will be the basis for the evolution of improved future bioanalytical and biomedical applications. The present review discusses the development of aptamers for therapeutics, drug delivery, target validation and imaging, and reviews some of the challenges to fully realizing the promise of aptamers in biomedical applications. C1 [Banerjee, Jayeeta] IISER, Dept Biol, Pune 411008, Maharashtra, India. [Nilsen-Hamilton, Marit] Iowa State Univ, Roy J Carver Dept Biochem Biophys & Mol Biol, Ames, IA 50011 USA. [Nilsen-Hamilton, Marit] Ames Lab, Ames, IA 50011 USA. RP Banerjee, J (reprint author), IISER, Dept Biol, 900 NCL Innovat Pk,Dr Homi Bhabha Rd, Pune 411008, Maharashtra, India. EM jayeetab@iiserpune.ac.in FU Department of Science and Technology (DST), Govt. of India FX Funding from Department of Science and Technology (DST), Govt. of India, and research facility provided by Indian Institute of Science Education and Research (IISER), Pune is gratefully acknowledged. NR 111 TC 27 Z9 31 U1 8 U2 99 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0946-2716 EI 1432-1440 J9 J MOL MED JI J. Mol. Med. PD DEC PY 2013 VL 91 IS 12 BP 1333 EP 1342 DI 10.1007/s00109-013-1085-2 PG 10 WC Genetics & Heredity; Medicine, Research & Experimental SC Genetics & Heredity; Research & Experimental Medicine GA 255NL UT WOS:000327246700002 PM 24045702 ER PT J AU Fellah, M Fellah, ZEA Ogam, E Mitri, FG Depollier, C AF Fellah, M. Fellah, Z. E. A. Ogam, E. Mitri, F. G. Depollier, C. TI Generalized equation for transient-wave propagation in continuous inhomogeneous rigid-frame porous materials at low frequencies SO JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA LA English DT Article ID MEASURING FLOW RESISTIVITY; TIME-DOMAIN; SOUND-PROPAGATION; ACOUSTIC-WAVES; PLASTIC FOAMS; MEDIA; PERMEABILITY; AIR; SCATTERING; OPERATORS AB This paper provides a temporal model for the propagation of transient acoustic waves in continuous inhomogeneous isotropic porous material having a rigid frame at low frequency range. A temporal equivalent fluid model, in which the acoustic wave propagates only in the fluid saturating the material, is considered. In this model, the inertial effects are described by the inhomogeneous inertial factor [A. N. Norris, J. Wave Mat. Interact. 1, 365-380 (1986)]. The viscous and thermal losses of the medium are described by two inhomogeneous susceptibility kernels which depend on the viscous and thermal permeabilities. The medium is one-dimensional and its physical parameters (porosity, inertial factor, viscous, and thermal permeabilities) are depth dependent. A generalized wave propagation equation in continuous inhomogeneous material is established and discussed. (C) 2013 Acoustical Society of America. C1 [Fellah, M.] USTHB, Fac Phys, Phys Theor Lab, Bab Ezzouar 16111, Algeria. [Fellah, Z. E. A.; Ogam, E.] Aix Marseille Univ, Cent Marseille, CNRS, LMA,UPR 7051, F-13402 Marseille 20, France. [Mitri, F. G.] Los Alamos Natl Lab, Acoust Sensors Technol Team, Los Alamos, NM 87545 USA. [Depollier, C.] Univ Maine, Acoust Lab, UMR CNRS 6613, LUNAM Univ Maine, F-72085 Le Mans 09, France. RP Fellah, ZEA (reprint author), Aix Marseille Univ, Cent Marseille, CNRS, LMA,UPR 7051, F-13402 Marseille 20, France. EM Fellah@lma.cnrs-mrs.fr OI FELLAH, Mohamed/0000-0003-1738-6993 NR 28 TC 0 Z9 0 U1 2 U2 4 PU ACOUSTICAL SOC AMER AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0001-4966 EI 1520-8524 J9 J ACOUST SOC AM JI J. Acoust. Soc. Am. PD DEC PY 2013 VL 134 IS 6 SI SI BP 4642 EP 4647 DI 10.1121/1.4824838 PN 2 PG 6 WC Acoustics; Audiology & Speech-Language Pathology SC Acoustics; Audiology & Speech-Language Pathology GA 275DB UT WOS:000328654900007 PM 25669276 ER PT J AU Anderson, BE Ulrich, TJ Le Bas, PY AF Anderson, Brian E. Ulrich, Timothy J. Le Bas, Pierre-Yves TI Comparison and visualization of focusing wave fields from various time reversal techniques in elastic media SO JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA LA English DT Article ID INVERSE FILTER AB This Letter presents a series of time reversal experiments conducted on the surface of a fused silica glass block. Four different time reversal techniques are compared using three different imaging conditions. The techniques include two classical time reversal experiments: one with a pulse waveform source and one with an impulse response generated from a chirp signal. The other two techniques utilize the deconvolution, or inverse filter, signal processing methods for obtaining the signals to back propagate using a pulse waveform and an impulse response from a chirp. The max-in-time, symmetry, and energy current imaging conditions are compared. (C) 2013 Acoustical Society of America C1 [Anderson, Brian E.; Ulrich, Timothy J.; Le Bas, Pierre-Yves] Los Alamos Natl Lab, Geophys Grp EES 17, Los Alamos, NM 87545 USA. RP Anderson, BE (reprint author), Los Alamos Natl Lab, Geophys Grp EES 17, MS D443, Los Alamos, NM 87545 USA. EM bea@lanl.gov; tju@lanl.gov; pylb@lanl.gov NR 17 TC 2 Z9 2 U1 1 U2 9 PU ACOUSTICAL SOC AMER AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 0001-4966 EI 1520-8524 J9 J ACOUST SOC AM JI J. Acoust. Soc. Am. PD DEC PY 2013 VL 134 IS 6 BP EL527 EP EL533 DI 10.1121/1.4828980 PN 1 PG 7 WC Acoustics; Audiology & Speech-Language Pathology SC Acoustics; Audiology & Speech-Language Pathology GA 275CU UT WOS:000328654100007 PM 25669299 ER PT J AU Lee, KC Domier, CW Luhmann, NC Kaita, R Medley, SS Gerhardt, SP Park, HK Sabbagh, SA AF Lee, K. C. Domier, C. W. Luhmann, N. C., Jr. Kaita, R. Medley, S. S. Gerhardt, S. P. Park, H. K. Sabbagh, S. A. CA NSTX Res Team TI Turbulence-induced diffusion analysis of national Spherical Torus Experiment based on the gyrocenter shift SO JOURNAL OF THE KOREAN PHYSICAL SOCIETY LA English DT Article DE Turbulence; Diffusion; Charge exchange; Gyrocenter shift ID NSTX AB The radial current generated by ion-neutral momentum exchange is suggested to be one of the methods for generating the radial electric field (E (r) ), the turbulence transport, and the low-confinement-mode (L-mode) to high-confinement-mode (H-mode) transitions at the edge of tokamak plasmas. In this analysis of the gyrocenter shift, the plasma pressure gradient, the neutral density gradient and the neutral velocity are the major driving mechanisms of the radial current and the electric field. When there is turbulence, small-scale eddies induce cross-field transport. The confinement time of the National Spherical Torus Experiment is compared with the density fluctuation level to verify the turbulence-induced energy diffusion coefficient from the theory of the gyrocenter shift. C1 [Lee, K. C.] Natl Fus Res Inst, Taejon 305806, South Korea. [Domier, C. W.; Luhmann, N. C., Jr.] Univ Calif Davis, Davis, CA 95616 USA. [Kaita, R.; Medley, S. S.; Gerhardt, S. P.; NSTX Res Team] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Park, H. K.] Pohang Univ Sci & Technol, Pohang 790784, South Korea. [Sabbagh, S. A.] Columbia Univ, New York, NY 10027 USA. RP Lee, KC (reprint author), Natl Fus Res Inst, Taejon 305806, South Korea. EM kclee@pppl.gov FU US Department of Energy [DE-FG02-99ER54518, DE-AC02-09CH11466, DE-AC05-00OR22725] FX This work was supported by the US Department of Energy grants (DE-FG02-99ER54518, DE-AC02-09CH11466 and DE-AC05-00OR22725). We thank Dr. S. M. Kaye for valuable discussions. NR 7 TC 2 Z9 2 U1 0 U2 8 PU KOREAN PHYSICAL SOC PI SEOUL PA 635-4, YUKSAM-DONG, KANGNAM-KU, SEOUL 135-703, SOUTH KOREA SN 0374-4884 EI 1976-8524 J9 J KOREAN PHYS SOC JI J. Korean Phys. Soc. PD DEC PY 2013 VL 63 IS 11 BP 2102 EP 2106 DI 10.3938/jkps.63.2102 PG 5 WC Physics, Multidisciplinary SC Physics GA 274SZ UT WOS:000328627800010 ER PT J AU Shin, RH Oh, SH Lee, JH Jo, W Jang, S Han, M Choi, S AF Shin, Ran Hee Oh, Seol Hee Lee, Ji Hye Jo, William Jang, Seunghun Han, Moonsup Choi, Sukgeun TI Influence of oxygen annealing conditions on the electronic structure, dielectric function, and charge conduction of gallium-ferrite thin films SO JOURNAL OF THE KOREAN PHYSICAL SOCIETY LA English DT Article DE Gallium ferrite; Oxygen vacancies; Fe valence; Dielectric function; Charge conduction ID OPTICAL-PROPERTIES; MULTIFERROICS AB Gallium-ferrite thin films were studied to investigate the effects of the oxygen annealing conditions on the electrical properties. Ga0.8Fe1.2O3-delta thin films were prepared by using a sol-gel method under different oxygen partial pressures. The structural properties of the films were studied by using X-ray diffraction. X-ray photoemission spectra of the core-levels of Ga, Fe, and O in the films were examined. The dielectric functions of the films were measured at energies from 0.73 to 6.45 eV by using spectroscopic ellipsometry. The Fe valence was changed by the oxygen vacancies, which are dominantly responsible for the dielectric function and the charge conduction. Remarkably, the leakage current of the films annealed under intermediate oxygen atmospheric conditions showed the lowest values. In the film, the oxygen vacancies, were indirectly estimated by using the ratio of Fe2+ to Fe3+, are important to reduce the leakage current, which can be explained by using a space-charge-limited model with shallow traps. C1 [Shin, Ran Hee; Oh, Seol Hee; Lee, Ji Hye; Jo, William] Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea. [Jang, Seunghun; Han, Moonsup] Univ Seoul, Dept Phys, Seoul 130743, South Korea. [Choi, Sukgeun] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Shin, RH (reprint author), Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea. EM wmjo@ewha.ac.kr RI Choi, Sukgeun/J-2345-2014; OI Han, Moonsup/0000-0003-0993-040X FU National Research Foundation of Korea (NRF); Korean government (MEST) [NRF-2012-0005505] FX This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MEST) (NRF-2012-0005505). NR 24 TC 1 Z9 1 U1 0 U2 7 PU KOREAN PHYSICAL SOC PI SEOUL PA 635-4, YUKSAM-DONG, KANGNAM-KU, SEOUL 135-703, SOUTH KOREA SN 0374-4884 EI 1976-8524 J9 J KOREAN PHYS SOC JI J. Korean Phys. Soc. PD DEC PY 2013 VL 63 IS 11 BP 2179 EP 2184 DI 10.3938/jkps.63.2179 PG 6 WC Physics, Multidisciplinary SC Physics GA 274SZ UT WOS:000328627800024 ER PT J AU Smegal, J AF Smegal, John TI Training Tomorrow's Energy Engineers SO MANUFACTURING ENGINEERING LA English DT Editorial Material C1 US DOE, Adv Mfg Off, Washington, DC 20585 USA. RP Smegal, J (reprint author), US DOE, Adv Mfg Off, Washington, DC 20585 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU SOC MANUFACTURING ENGINEERS PI DEARBORN PA ONE SME DRIVE, PO BOX 930, DEARBORN, MI 48121-0930 USA SN 0361-0853 J9 MANUF ENG JI Manuf. Eng. PD DEC PY 2013 VL 151 IS 6 BP 78 EP 79 PG 2 WC Engineering, Manufacturing SC Engineering GA 273IP UT WOS:000328528800015 ER PT J AU Dukowicz, JK AF Dukowicz, John K. TI Evaluation of Various Approximations in Atmosphere and Ocean Modeling Based on an Exact Treatment of Gravity Wave Dispersion SO MONTHLY WEATHER REVIEW LA English DT Article DE Conservation equations; Model comparison; Model errors; Nonhydrostatic models ID ANELASTIC APPROXIMATION; SIMULATIONS; EQUATIONS; PRESSURE; VALIDITY; DENSITY; FLOW AB Various approximations of the governing equations of compressible fluid dynamics are commonly used in both atmospheric and ocean modeling. Their main purpose is to eliminate the acoustic waves that are potentially responsible for inefficiency in the numerical solution, leaving behind gravity waves. The author carries out a detailed study of gravity wave dispersion for seven such approximations, individually and in combination, to exactly evaluate some of the often subtle errors. The atmospheric and oceanic cases are qualitatively and quantitatively different because, although they solve the same equations, their boundary conditions are entirely different and they operate in distinctly different parameter regimes. The atmospheric case is much more sensitive to approximation. The recent unified approximation of Arakawa and Konor is one of the most accurate. Remarkably, a simpler approximation, the combined Boussinesq-dynamically rigid approximation turns out to be exactly equivalent to the unified approximation with respect to gravity waves. The oceanic case is insensitive to the effects of any of the approximations, except for the hydrostatic approximation. The hydrostatic approximation is inaccurate at large wavenumbers in both the atmospheric and oceanic cases because it eliminates the entire buoyancy oscillation flow regime and is therefore to be restricted to low aspect ratio flows. For oceanic applications, certain approximations, such as the unified, dynamically rigid, and dynamically stiff approximations, are particularly interesting because they are accurate and approximately conserve mass, which is important for the treatment of sea level rise. C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Dukowicz, JK (reprint author), Los Alamos Natl Lab, Grp T-3,MS B216, Los Alamos, NM 87545 USA. EM duk@lanl.gov NR 20 TC 4 Z9 4 U1 0 U2 8 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 DEC PY 2013 VL 141 IS 12 BP 4487 EP 4506 DI 10.1175/MWR-D-13-00148.1 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 256AY UT WOS:000327283300017 ER PT J AU Alaboson, JMP Sham, CH Kewalramani, S Emery, JD Johns, JE Deshpande, A Chien, TY Bedzyk, MJ Elam, JW Pellin, MJ Hersam, MC AF Alaboson, Justice M. P. Sham, Chun-Hong Kewalramani, Sumit Emery, Jonathan D. Johns, James E. Deshpande, Aparna Chien, TeYu Bedzyk, Michael J. Elam, Jeffrey W. Pellin, Michael J. Hersam, Mark C. TI Templating Sub-10 nm Atomic Layer Deposited Oxide Nanostructures on Graphene via One-Dimensional Organic Self-Assembled Monolayers SO NANO LETTERS LA English DT Article DE Epitaxial graphene; silicon carbide; pentacosadiynoic acid; ALD; zinc oxide; alumina ID LANGMUIR-BLODGETT-FILMS; SCANNING-TUNNELING-MICROSCOPY; QUARTZ-CRYSTAL MICROBALANCE; EPITAXIAL GRAPHENE; FUNCTIONALIZED GRAPHENE; MONOMOLECULAR FILMS; COPPER SULFIDE; METAL-IONS; POLYDIACETYLENE; FABRICATION AB Molecular-scale control over the integration of disparate materials on graphene is a critical step in the development of graphene-based electronics and sensors. Here, we report that self-assembled monolayers of 10,12-pentacosadiynoic acid (PCDA) on epitaxial graphene can be used to template the reaction and directed growth of atomic layer deposited (ALD) oxide nanostructures with sub-10 nm lateral resolution. PCDA spontaneously assembles into well-ordered domains consisting of one-dimensional molecular chains that coat the entire graphene surface in a manner consistent with the symmetry of the underlying graphene lattice. Subsequently, zinc oxide and alumina ALD precursors are shown to preferentially react with the functional moieties of PCDA, resulting in templated oxide nanostructures. The retention of the original one-dimensional molecular ordering following ALD is dependent on the chemical reaction pathway and the stability of the monolayer, which can be enhanced via ultraviolet-induced molecular cross-linking. C1 [Alaboson, Justice M. P.; Sham, Chun-Hong; Kewalramani, Sumit; Emery, Jonathan D.; Johns, James E.; Deshpande, Aparna; Chien, TeYu; Bedzyk, Michael J.; Hersam, Mark C.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. [Alaboson, Justice M. P.; Pellin, Michael J.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Bedzyk, Michael J.] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA. [Elam, Jeffrey W.] Argonne Natl Lab, Energy Syst Div, Argonne, IL 60439 USA. [Pellin, Michael J.; Hersam, Mark C.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Hersam, Mark C.] Northwestern Univ, Dept Med, Evanston, IL 60208 USA. RP Hersam, MC (reprint author), Northwestern Univ, Dept Mat Sci & Engn, 2220 Campus Dr, Evanston, IL 60208 USA. EM m-hersam@northwestern.edu RI Pellin, Michael/B-5897-2008; Hersam, Mark/B-6739-2009; Bedzyk, Michael/B-7503-2009 OI Pellin, Michael/0000-0002-8149-9768; FU Office of Naval Research [N00014-11-1-0463]; Air Force Office of Scientific Research [FA95S0-11-1-0275]; Department of Energy [DE-FG02-09ER16109]; Northwestern Materials Research Science and Engineering Center (NSF) [DMR-1121262]; Argonne National Laboratory (ANL); U.S. Department of Energy Office of Science Laboratory [DE-ACO2-06CH11357]; IBM Ph.D. Fellowship; W. M. Keck Foundation Science and Engineering Grant; NSF-NSEC; NSF-MRSEC; Keck Foundation; State of Illinois; ANL FX This work was supported by the Office of Naval Research (Award Numbers N00014-11-1-0463), Air Force Office of Scientific Research (FA95S0-11-1-0275), Department of Energy (Award Number DE-FG02-09ER16109), Northwestern Materials Research Science and Engineering Center (NSF Award Number DMR-1121262), and Argonne National Laboratory (ANL). ANL is a U.S. Department of Energy Office of Science Laboratory operated under Contract No. DE-ACO2-06CH11357 by UChicago Argonne, LLC. J.M.P.A. and M.C.H. acknowledge an IBM Ph.D. Fellowship and W. M. Keck Foundation Science and Engineering Grant, respectively. This work made use of the NUANCE and J.B. Cohen X-ray facilities at Northwestern University, which are supported by the NSF-NSEC, NSF-MRSEC, Keck Foundation, and State of Illinois. Use of the Advanced Photon Source, 8-ID-E beamline was supported under the ANL contract listed above. We would like to acknowledge Joe Strzalka (APS Sector 8) for beamline support and assistance with experimental design. NR 68 TC 13 Z9 14 U1 10 U2 141 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 DEC PY 2013 VL 13 IS 12 BP 5763 EP 5770 DI 10.1021/nl4000932 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 272CZ UT WOS:000328439200001 PM 23464881 ER PT J AU Nguyen, KT Lilly, MP Nielsen, E Bishop, N Rahman, R Young, R Wendt, J Dominguez, J Pluym, T Stevens, J Lu, TM Muller, R Carroll, MS AF Nguyen, Khoi T. Lilly, Michael P. Nielsen, Erik Bishop, Nathan Rahman, Rajib Young, Ralph Wendt, Joel Dominguez, Jason Pluym, Tammy Stevens, Jeffery Lu, Tzu-Ming Muller, Richard Carroll, Malcolm S. TI Charge Sensed Pauli Blockade in a Metal Oxide Semiconductor Lateral Double Quantum Dot SO NANO LETTERS LA English DT Article DE Pauli blockade; silicon double quantum dot; differential charge sensing measurement; capacitive network model ID ELECTRON-SPIN; SILICON AB We report Pauli blockade in a multielectron silicon metal oxide semiconductor double quantum dot with an integrated charge sensor. The current is rectified up to a blockade energy of 0.18 +/- 0.03 meV. The blockade energy is analogous to singlet triplet splitting in a two electron double quantum dot. Built-in imbalances of tunnel rates in the MOS DQD obfuscate some edges of the bias triangles. A method to extract the bias triangles is described, and a numeric rate-equation simulation is used to understand the effect of tunneling imbalances and finite temperature on charge stability (honeycomb) diagram, in particular the identification of missing and shifting edges. A bound on relaxation time of the triplet-like state is also obtained from this measurement. C1 [Nguyen, Khoi T.; Lilly, Michael P.; Nielsen, Erik; Bishop, Nathan; Rahman, Rajib; Young, Ralph; Wendt, Joel; Dominguez, Jason; Pluym, Tammy; Stevens, Jeffery; Lu, Tzu-Ming; Muller, Richard; Carroll, Malcolm S.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Lilly, Michael P.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA. RP Nguyen, KT (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM ktnguy@sandia.gov; mplilly@sandia.gov OI Rahman, Rajib/0000-0003-1649-823X FU United States Department of Energy [DE-AC04-94AL85000] FX The authors would like to thank Dr. A. Sachrajda and Prof. M. Pioro-Ladriere for useful discussions and Mr. P. Hines and Ms. B. Silva for helping with aspects of fabrication and room temperature testing. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. Department of Energy, Office of Basic Energy Sciences user facility. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract No. DE-AC04-94AL85000. NR 27 TC 4 Z9 4 U1 2 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1530-6984 EI 1530-6992 J9 NANO LETT JI Nano Lett. PD DEC PY 2013 VL 13 IS 12 BP 5785 EP 5790 DI 10.1021/nl4020759 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 272CZ UT WOS:000328439200004 PM 24199677 ER PT J AU Luo, CW Wang, HJ Ku, SA Chen, HJ Yeh, TT Lin, JY Wu, KH Juang, JY Young, BL Kobayashi, T Cheng, CM Chen, CH Tsuei, KD Sankar, R Chou, FC Kokh, KA Tereshchenko, OE Chulkov, EV Andreev, YM Gu, GD AF Luo, C. W. Wang, H. J. Ku, S. A. Chen, H. -J. Yeh, T. T. Lin, J. -Y. Wu, K. H. Juang, J. Y. Young, B. L. Kobayashi, T. Cheng, C. -M. Chen, C. -H. Tsuei, K. -D. Sankar, R. Chou, F. C. Kokh, K. A. Tereshchenko, O. E. Chulkov, E. V. Andreev, Yu. M. Gu, G. D. TI Snapshots of Dirac Fermions near the Dirac Point in Topological Insulators SO NANO LETTERS LA English DT Article DE Topological insulator; ultrafast optical pump mid-infrared probe spectroscopy; Dirac fermion dynamics; Dirac fermion-phonon coupling ID SURFACE; BI2TE3; DYNAMICS AB The recent focus on topological insulators is due to the scientific interest in the new state of quantum matter as well as the technology potential for a new generation of THz optoelectronics, spintronics and quantum computations. It is important to elucidate the dynamics of the Dirac fermions in the topologically protected surface state. Hence we utilized a novel ultrafast optical pump mid-infrared probe to 4 explore the dynamics of Dirac fermions near the Dirac point. The femtosecond snapshots of the relaxation process were revealed by the ultrafast optics. Specifically, the Dirac fermion-phonon coupling strength in the Dirac cone was found to increase from 0.08 to 0.19 while Dirac fermions were away from the Dirac point into higher energy states. Further, the energy-resolved transient reflectivity spectra disclosed the energy loss rate of Dirac fermions at room temperature was about 1 meV/ps. These results are crucial to the design of Dirac fermion devices. C1 [Luo, C. W.; Wang, H. J.; Ku, S. A.; Chen, H. -J.; Yeh, T. T.; Wu, K. H.; Juang, J. Y.; Young, B. L.; Kobayashi, T.] Natl Chiao Tung Univ, Dept Electrophys, Hsinchu 30050, Taiwan. [Lin, J. -Y.] Natl Chiao Tung Univ, Inst Phys, Hsinchu 30050, Taiwan. [Kobayashi, T.] Univ Electrocommun, Adv Ultrafast Laser Res Ctr, Fac Informat & Engn, Tokyo 1828585, Japan. [Kobayashi, T.] Univ Electrocommun, Fac Informat & Engn, Dept Engn Sci, Tokyo 1828585, Japan. [Cheng, C. -M.; Chen, C. -H.; Tsuei, K. -D.] Natl Synchrotron Radiat Res Ctr, Hsinchu, Taiwan. [Sankar, R.; Chou, F. C.] Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 106, Taiwan. [Kokh, K. A.] SB RAS, Inst Geol & Mineral, Novosibirsk, Russia. [Kokh, K. A.; Tereshchenko, O. E.] Novosibirsk State Univ, Novosibirsk 630090, Russia. [Tereshchenko, O. E.] Russian Acad Sci, Inst Semicond Phys, Novosibirsk 630090, Russia. [Chulkov, E. V.] Ctr Fis Mat CFM MPC, Dept Fis Mat UPV EHU, Donostia Int Phys Ctr, Donostia San Sebastian, Basque Country, Spain. [Chulkov, E. V.] Ctr Mixto CSIC UPV EHU, Donostia San Sebastian, Basque Country, Spain. [Andreev, Yu. M.] Russian Acad Sci, Siberian Branch, Inst Monitoring Climat & Ecol Syst, Tomsk, Russia. [Andreev, Yu. M.] Tomsk State Univ, Siberian Phys Tech Inst, Tomsk 634050, Russia. [Gu, G. D.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Chulkov, E. V.] Tomsk State Univ, Tomsk 634050, Russia. RP Luo, CW (reprint author), Natl Chiao Tung Univ, Dept Electrophys, Hsinchu 30050, Taiwan. EM cwluo@mail.nctu.edu.tw; ago@cc.nctu.edu.tw RI Tereshchenko, Oleg/A-8170-2014; Kokh, Konstantin/O-2402-2013; Andreev, Yury/J-7002-2014; DONOSTIA INTERNATIONAL PHYSICS CTR., DIPC/C-3171-2014; Luo, Chih Wei/D-3485-2013; CSIC-UPV/EHU, CFM/F-4867-2012; OI Andreev, Yury/0000-0002-1891-9846; Luo, Chih Wei/0000-0002-6453-7435; Kokh, Konstantin/0000-0003-1967-9642 FU National Science Council of the Republic of China, Taiwan [NSC101-2112-M-009-016-MY2, NSC 101-2112-M-009-017-MY2, NSC 102-2112-M-009-006-MY3, NSC101-2009-M-002-007]; Grant MOE ATU Program at NCTU; RFBR [12-02-33174 d]; U.S. Department of Energy [DEAC02- 98CH10886] FX This work was supported by the National Science Council of the Republic of China, Taiwan (Contract No. NSC101-2112-M-009-016-MY2, NSC 101-2112-M-009-017-MY2, NSC 102-2112-M-009-006-MY3, NSC101-2009-M-002-007), the Grant MOE ATU Program at NCTU and RFBR Project 12-02-33174 d. The work at BNL was supported by U.S. Department of Energy, under Contract No. DEAC02- 98CH10886. NR 33 TC 39 Z9 39 U1 6 U2 67 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 DEC PY 2013 VL 13 IS 12 BP 5797 EP 5802 DI 10.1021/nl4021842 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 272CZ UT WOS:000328439200006 PM 24228733 ER PT J AU Jiang, L Choi, WS Jeen, H Dong, S Kim, Y Han, MG Zhu, YM Kalinin, SV Dagotto, E Egami, T Lee, HN AF Jiang, Lu Choi, Woo Seok Jeen, Hyoungjeen Dong, Shuai Kim, Yunseok Han, Myung-Geun Zhu, Yimei Kalinin, Sergei V. Dagotto, Elbio Egami, Takeshi Lee, Ho Nyung TI Tunneling Electroresistance Induced by Interfacial Phase Transitions in Ultrathin Oxide Heterostructures SO NANO LETTERS LA English DT Article DE Nanoscale ferroelectric junctions; correlated electron oxides; interfacial phase transition; tunneling electroresistance; pulsed laser epitaxy ID FILMS; JUNCTIONS AB The ferroelectric (FE) control of electronic transport is one of the emerging technologies in oxide heterostructures. Many previous studies in FE tunnel junctions (FTJs) exploited solely the differences in the electrostatic potential across the FTJs that are induced by changes in the FE polarization direction. Here, we show that in practice the junction current ratios between the two polarization states can be further enhanced by the electrostatic modification in the correlated electron oxide electrodes, and that FTJs with nanometer thin layers can effectively produce a considerably large electroresistance ratio at room temperature. To understand these surprising results, we employed an additional control parameter, which is related to the crossing of electronic and magnetic phase boundaries of the correlated electron oxide. The FE-induced phase modulation at the heterointerface ultimately results in an enhanced electroresistance effect. Our study highlights that the strong coupling between degrees of freedom across heterointerfaces could yield versatile and novel applications in oxide electronics. C1 [Jiang, Lu; Choi, Woo Seok; Jeen, Hyoungjeen; Dong, Shuai; Dagotto, Elbio; Egami, Takeshi; Lee, Ho Nyung] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Jiang, Lu; Dong, Shuai; Dagotto, Elbio; Egami, Takeshi] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Dong, Shuai] Southeast Univ, Dept Phys, Nanjing 211189, Jiangsu, Peoples R China. [Kim, Yunseok; Kalinin, Sergei V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Han, Myung-Geun; Zhu, Yimei] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA. [Egami, Takeshi] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Lee, HN (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM hnlee@ornl.gov RI Dong (董), Shuai (帅)/A-5513-2008; Choi, Woo Seok/G-8783-2014; Kalinin, Sergei/I-9096-2012; Lee, Ho Nyung/K-2820-2012 OI Dong (董), Shuai (帅)/0000-0002-6910-6319; Kalinin, Sergei/0000-0001-5354-6152; Lee, Ho Nyung/0000-0002-2180-3975 FU U.S. Department of Energy (DOE), Basic Energy Sciences (BES), Materials Sciences and Engineering Division [DE-AC05-00OR22725 (ORNL), DE-AC02-98CH10886 (BNL)]; Oak Ridge National Laboratory by the Scientific User Facilities Division, DOE-BES; NSFC [11274060] FX This work was supported by the U.S. Department of Energy (DOE), Basic Energy Sciences (BES), Materials Sciences and Engineering Division under contract numbers DE-AC05-00OR22725 (ORNL) and DE-AC02-98CH10886 (BNL). A portion of the PFM work was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, DOE-BES. The STEM sample preparation was carried out at the Center for Functional Nanomaterials, Brookhaven National Laboratory. S.D. was in part supported by NSFC (11274060). NR 37 TC 47 Z9 47 U1 5 U2 99 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 DEC PY 2013 VL 13 IS 12 BP 5837 EP 5843 DI 10.1021/nl4025598 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 272CZ UT WOS:000328439200013 PM 24205817 ER PT J AU Song, MK Zhang, YG Cairns, EJ AF Song, Min-Kyu Zhang, Yuegang Cairns, Elton J. TI A Long-Life, High-Rate Lithium/Sulfur Cell: A Multifaceted Approach to Enhancing Cell Performance SO NANO LETTERS LA English DT Article DE Energy storage; lithium batteries; sulfur; graphene oxides; cathodes ID ENVIRONMENTAL WATER SAMPLES; SOLID-PHASE EXTRACTION; SULFUR BATTERIES; GRAPHENE OXIDE; CATHODE; ION; NANOPARTICLES; ELECTROLYTE; COMPOSITES; CHALLENGES AB Lithium/sulfur (Li/S) cells are receiving significant attention as an alternative power source for zero-emission vehicles and advanced electronic devices due to the very high theoretical specific capacity (1675 mA.h/g) of the sulfur cathode. However, the poor cycle life and rate capability have remained a grand challenge, preventing the practical application of this attractive technology. Here, we report that a Li/S cell employing a cetyltrimethyl ammonium bromide (CTAB)-modified sulfur-graphene oxide (S GO) nanocomposite cathode can be discharged at rates as high as 6C (1C = 1.675 A/g of sulfur) and charged at rates as high as 3C while still maintaining high specific capacity (similar to 800 mA.h/g of sulfur at 6C), with a long cycle life exceeding 1500 cycles and an extremely low decay rate (0.039% per cycle), perhaps the best performance demonstrated so far for a Li/S cell. The initial estimated cell-level specific energy of our cell was 500 W.h/kg, which is much higher than that of current Li-ion cells (similar to 200 W.h/kg). Even after 1500 cycles, we demonstrate a very high specific capacity (similar to 740 mA.h/g of sulfur), which corresponds to similar to 414 mA.h/g of electrode: still higher than state-of-the-art Li-ion cells. Moreover, these Li/S cells with lithium metal electrodes can be cycled with an excellent Coulombic efficiency of 96.3% after 1500 cycles, which was enabled by our new formulation of the ionic liquid-based electrolyte. The performance we demonstrate herein suggests that Li/S cells may already be suitable for high-power applications such as power tools. Li/S cells may now provide a substantial opportunity for the development of zero-emission vehicles with a driving range similar to that of gasoline vehicles. C1 [Song, Min-Kyu; Zhang, Yuegang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Song, Min-Kyu; Cairns, Elton J.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Zhang, Yuegang] Chinese Acad Sci, Suzhou Inst Nanotech & Nanobion, I LAB, Suzhou 215123, Peoples R China. [Cairns, Elton J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Zhang, YG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM ygzhang2012@sinano.ac.cn; ejcairns@lbl.gov RI Zhang, Y/E-6600-2011; Foundry, Molecular/G-9968-2014; Cairns, Elton/E-8873-2012 OI Zhang, Y/0000-0003-0344-8399; Cairns, Elton/0000-0002-1179-7591 FU University of California, Office of The President, UC Proof of Concept [12PC247581]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-ACO20-5CH11231] FX This work was supported by University of California, Office of The President, UC Proof of Concept award No. 12PC247581, and by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under contract No. DE-ACO20-5CH11231. NR 49 TC 181 Z9 182 U1 40 U2 437 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 DEC PY 2013 VL 13 IS 12 BP 5891 EP 5899 DI 10.1021/nl402793z 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 272CZ UT WOS:000328439200021 PM 24219588 ER PT J AU Cang, H Liu, YM Wang, Y Yin, XB Zhang, X AF Cang, Hu Liu, Yongmin Wang, Yuan Yin, Xiaobo Zhang, Xiang TI Giant Suppression of Photobleaching for Single Molecule Detection via the Purcell Effect SO NANO LETTERS LA English DT Article DE Nano-optics; single-molecule fluorescence spectroscopy; plasmonics ID INHIBITED SPONTANEOUS EMISSION; OPTICAL ANTENNAS; RAMAN-SCATTERING; FLUORESCENCE; SURFACE; FIELD; NANOANTENNAS; PARTICLES AB We report giant suppression of photobleaching and a prolonged lifespan of single fluorescent molecules via the Purcell effect in plasmonic nanostructures. The plasmonic structures enhance the spontaneous emission of excited fluorescent molecules, reduce the probability of activating photochemical reactions that destroy the molecules, and hence suppress the bleaching. Experimentally, we observe up to a 1000-fold increase in the total number of photons that we can harvest from a single fluorescent molecule before it bleaches. This approach demonstrates the potential of using the Purcell effect to manipulate photochemical reactions at the subwavelength scale. C1 [Cang, Hu; Liu, Yongmin; Wang, Yuan; Yin, Xiaobo; Zhang, Xiang] Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, Berkeley, CA 94720 USA. [Cang, Hu] Salk Inst Biol Studies, Waitt Adv Biophoton Ctr, La Jolla, CA 92037 USA. [Liu, Yongmin] Northeastern Univ, Dept Mech & Ind Engn, Boston, MA 02115 USA. [Liu, Yongmin] Northeastern Univ, Dept Elect & Comp Engn, Boston, MA 02115 USA. [Yin, Xiaobo; Zhang, Xiang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Zhang, X (reprint author), Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr NSEC, 3112 Etcheverry Hall, Berkeley, CA 94720 USA. EM xiang@berkeley.edu RI Wang, Yuan/F-7211-2011; Yin, Xiaobo/A-4142-2011; Zhang, Xiang/F-6905-2011; Liu, Yongmin/F-5322-2010 FU Multidisciplinary University Research Initiative from the Air Force Office of Scientific Research (AFOSR MURI) [FA9550-12-1-0488]; Gordon and Betty Moore Foundation FX This research was supported by a Multidisciplinary University Research Initiative from the Air Force Office of Scientific Research (AFOSR MURI Award No. FA9550-12-1-0488) and Gordon and Betty Moore Foundation. NR 43 TC 19 Z9 19 U1 0 U2 29 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 DEC PY 2013 VL 13 IS 12 BP 5949 EP 5953 DI 10.1021/nl403047m 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 272CZ UT WOS:000328439200030 PM 24245957 ER PT J AU Black, JM Walters, D Labuda, A Feng, G Hillesheim, PC Dai, S Cummings, PT Kalinin, SV Proksch, R Balke, N AF Black, Jennifer M. Walters, Deron Labuda, Aleksander Feng, Guang Hillesheim, Patrick C. Dai, Sheng Cummings, Peter T. Kalinin, Sergei V. Proksch, Roger Balke, Nina TI Bias-Dependent Molecular-Level Structure of Electrical Double Layer in Ionic Liquid on Graphite SO NANO LETTERS LA English DT Article DE Ionic liquid; highly ordered pyrolytic graphite; electrochemical double layer; atomic force microscopy; force-distance curve ID ATOMIC-FORCE MICROSCOPY; ELECTROCHEMICAL CAPACITORS; SOLVATION FORCES; SURFACE; SIMULATIONS; INTERFACE; AFM; SUPERCAPACITORS; OSCILLATIONS; PERFORMANCE AB Here we report the bias-evolution of the electrical double layer structure of an ionic liquid on highly ordered pyrolytic graphite measured by atomic force microscopy. We observe reconfiguration under applied bias and the orientational transitions in the Stern layer. The synergy between molecular dynamics simulation and experiment provides a comprehensive picture of structural phenomena and long and short-range interactions, which improves our understanding of the mechanism of charge storage on a molecular level. C1 [Black, Jennifer M.; Kalinin, Sergei V.; Balke, Nina] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Walters, Deron; Labuda, Aleksander; Proksch, Roger] Asylum Res, Santa Barbara, CA 93117 USA. [Feng, Guang; Cummings, Peter T.] Vanderbilt Univ, Nashville, TN 37235 USA. [Hillesheim, Patrick C.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Feng, G (reprint author), Vanderbilt Univ, 221 Kirkland Hall, Nashville, TN 37235 USA. EM guang.feng@vanderbilt.edu; balken@ornl.gov RI Feng, Guang/D-8989-2011; Balke, Nina/Q-2505-2015; Kalinin, Sergei/I-9096-2012; Dai, Sheng/K-8411-2015; OI Balke, Nina/0000-0001-5865-5892; Kalinin, Sergei/0000-0001-5354-6152; Dai, Sheng/0000-0002-8046-3931; Feng, Guang/0000-0001-6659-9181 FU Fluid Interface Reactions, Structures and Transport (FIRST), an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX The experimental, modeling, and sample preparation efforts of J.B., G.F., P.T.C., P.C.H., and S.D. were supported by the Fluid Interface Reactions, Structures and Transport (FIRST), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. The experiments were performed at Asylum Research in Santa Barbara. Additional personal support was provided by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division through the Office of Science Early Career Research Program (N.B.) and 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 (S.V.K.). NR 44 TC 44 Z9 44 U1 11 U2 106 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 DEC PY 2013 VL 13 IS 12 BP 5954 EP 5960 DI 10.1021/nl4031083 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 272CZ UT WOS:000328439200031 PM 24215396 ER PT J AU Tang, W Picraux, ST Huang, JY Liu, XH Tu, KN Dayeh, SA AF Tang, Wei Picraux, S. Tom Huang, Jian Yu Liu, Xiaohua Tu, K. N. Dayeh, Shadi A. TI Gold Catalyzed Nickel Disilicide Formation: A New Solid-Liquid-Solid Phase Growth Mechanism SO NANO LETTERS LA English DT Article DE Nickel suicide; silicon nanowire; in situ TEM; ternary alloy; liquid mediating; homogeneous nucleation ID NANOWIRE HETEROSTRUCTURES; SILICON NANOWIRES; THIN-FILMS; SI-LAYER; TEMPERATURE; NUCLEATION; DEFECT; TRANSISTORS; DIFFUSION; THICKNESS AB The vapor-liquid-solid (VLS) mechanism is the predominate growth mechanism for semiconductor nanowires (NWs). We report here a new solid-liquid-solid (SLS) growth mechanism of a silicide phase in Si NWs using in situ transmission electron microcopy (TEM). The new SLS mechanism is analogous to the VLS one in relying on a liquid-mediating growth seed, but it is fundamentally different in terms of nucleation and mass transport. In SLS growth of Ni disilicide, the Ni atoms are supplied from remote Ni particles by interstitial diffusion through a Si NW to the pre-existing Au-Si liquid alloy drop at the tip of the NW. Upon supersaturation of both Ni and Si in Au, an octahedral nucleus of Ni disilicide (NiSi2) forms at the center of the Au liquid alloy, which thereafter sweeps through the Si NW and transforms Si into NiSi2. The dissolution of Si by the Au alloy liquid mediating layer proceeds with contact angle oscillation at the triple point where Si, oxide of Si, and the Au alloy meet, whereas NiSi2 is grown from the liquid mediating layer in an atomic stepwise manner. By using in situ quenching experiments, we are able to measure the solubility of Ni and Si in the Au-Ni-Si ternary alloy. The Au-catalyzed mechanism can lower the formation temperature of NiSi2 by 100 degrees C compared with an all solid state reaction. C1 [Tang, Wei; Tu, K. N.] Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90024 USA. [Tang, Wei; Picraux, S. Tom; Dayeh, Shadi A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Dayeh, Shadi A.] Univ Calif San Diego, Dept Elect & Comp Engn, La Jolla, CA 92093 USA. [Huang, Jian Yu; Liu, Xiaohua] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87123 USA. RP Tang, W (reprint author), Univ Calif Los Angeles, Dept Mat Sci & Engn, Los Angeles, CA 90024 USA. RI Liu, Xiaohua/A-8752-2011; Tang, Wei/A-6917-2015 OI Liu, Xiaohua/0000-0002-7300-7145; Tang, Wei/0000-0001-6113-7201 FU National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396]; UC San Diego FX This work was performed, in part, at the Center for Integrated Nanotechnologies (proposal no. C2011A1023), a U.S. Department of Energy, Office of Science User Facility. 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. We thank Professor Ning Wang from Hong Kong University of Science and Technology for training W.T. in TEM imaging. We thank Blythe Clark from Sandia National Laboratory for providing the in situ TEM heating stage and John Nogan for assistance in fabrication facilities at CINT. S.A.D. acknowledges support from a faculty start-up grant at UC San Diego. NR 37 TC 5 Z9 5 U1 2 U2 72 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 DEC PY 2013 VL 13 IS 12 BP 6009 EP 6015 DI 10.1021/nl4032023 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 272CZ UT WOS:000328439200040 PM 24274698 ER PT J AU Zheng, H Wang, J Huang, JY Wang, JB Zhang, Z Mao, SX AF Zheng, He Wang, Jian Huang, Jian Yu Wang, Jianbo Zhang, Ze Mao, Scott X. TI Dynamic Process of Phase Transition from Wurtzite to Zinc Blende Structure in InAs Nanowires SO NANO LETTERS LA English DT Article DE In situ transmission electron microscopy; InAs nanowires; zinc blende; phase transition; dislocation ID INDIUM-PHOSPHIDE NANOWIRES; GROWTH; GAAS; TRANSFORMATION; MECHANISM; CRYSTALS AB In situ high-resolution transmission electron microscopy revealed the precipitation of the zinc-blende (ZB) structure InAs at the liquid/solid interface or liquid/solid/amorphous carbon triple point at high temperature. Subsequent to its precipitation, detailed analysis demonstrates unique solid to solid wurtzite (WZ) to ZB phase transition through gliding of sharp steps with Shockley partial dislocations. The most intriguing phenomenon was that each step is 6 {111} atomic layers high and the step migrated without any mechanical stress applied. We believe that this is the first direct in situ observation of WZ-ZB transition in semiconductor nanowires. A model was proposed in which three Shockley partial dislocations collectively glide on every two {0001} planes corresponds to six atomic planes in an unit). The collective glide mechanism does not need any applied shear stress. C1 [Zheng, He; Mao, Scott X.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Zheng, He; Wang, Jianbo] Wuhan Univ, Ctr Electron Microscopy, Sch Phys & Technol, Wuhan 430072, Peoples R China. [Zheng, He; Wang, Jianbo] Wuhan Univ, MOE Key Lab Artificial Micro & Nanostruct, Wuhan 430072, Peoples R China. [Wang, Jian] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Zhang, Ze] Zhejiang Univ, Dept Mat Sci, Ctr Electron Microscopy, Hangzhou 310027, Peoples R China. RP Wang, J (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, MST 8, Los Alamos, NM 87545 USA. EM wangj6@lanl.gov; wang@whu.edu.cn; smao@engr.pitt.edu RI Zheng, He/E-2964-2012; Wang, Jianbo/D-9991-2011; Wang, Jian/F-2669-2012 OI Zheng, He/0000-0002-6476-8524; Wang, Jianbo/0000-0002-3315-3105; Wang, Jian/0000-0001-5130-300X FU NSF CMMI through University of Pittsburgh [08 010934]; Sandia National Lab; U.S. Department of Energy, Office of Basic Energy Sciences; U.S. Department of Energy [DE-AC04-94AL85000]; Sandia Corporation; 973 Program [2011CB933300]; National Natural Science Foundation of China [51071110, 40972044, 51271134, J1210061]; China MOE NCET [NCET-07-0640]; MOE [20090141110059]; Fundamental Research Funds for the Central Universities; China Postdoctoral Science Foundation [2013M540602]; Chinese Scholarship Council FX S.M. would like to acknowledge NSF CMMI 08 010934 through University of Pittsburgh and Sandia National Lab support. J.W. acknowledges the support provided by the U.S. Department of Energy, Office of Basic Energy Sciences. This work was performed, in part, at the Center for Integrated Nanotechnologies, a U.S. Department of Energy, Office of Basic Energy Sciences user facility. Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed-Martin Company, for the U.S. Department of Energy under Contract No. DE-AC04-94AL85000. This research was supported in part by an appointment to the Sandia National Laboratories Truman Fellowship in National Security Science and Engineering sponsored by Sandia Corporation. J.-B.W. would like to thank the financial support from 973 Program (2011CB933300), National Natural Science Foundation of China (51071110, 40972044, 51271134, J1210061), China MOE NCET Program (NCET-07-0640), MOE Doctoral Fund (20090141110059), and the Fundamental Research Funds for the Central Universities. The authors thank Jeffrey G. Cederberg from Sandia National Laboratories for providing the samples and Jesper Wallentin from Lund University and Yang He from University of Pittsburgh for helpful discussion. H.Z. thanks the China Postdoctoral Science Foundation (2013M540602) and the Chinese Scholarship Council for financial support. NR 32 TC 17 Z9 17 U1 8 U2 60 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 DEC PY 2013 VL 13 IS 12 BP 6023 EP 6027 DI 10.1021/nl403240r 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 272CZ UT WOS:000328439200042 PM 24274356 ER PT J AU Trinh, MT Sfeir, MY Choi, JJ Owen, JS Zhu, XY AF Trinh, M. Tuan Sfeir, Matthew Y. Choi, Joshua J. Owen, Jonathan S. Zhu, Xiaoyang TI A Hot Electron-Hole Pair Breaks the Symmetry of a Semiconductor Quantum Dot SO NANO LETTERS LA English DT Article DE quantum dots; hot carriers; selection rules; symmetry breaking; transient absorption; Stark effect ID MULTIPLE EXCITON GENERATION; CARRIER-MULTIPLICATION; PBSE NANOCRYSTALS; MULTIEXCITON GENERATION; SILICON NANOCRYSTALS; OPTICAL-TRANSITIONS; CHARGE SEPARATION; SOLAR-CELLS; ABSORPTION; RELAXATION AB The best-understood property of semiconductor quantum dots (QDs) is the size-dependent optical transition energies due to the quantization of charge carriers near the band edges. In contrast, much less is known about the nature of hot electron-hole pairs resulting from optical excitation significantly above the bandgap. Here, we show a transient Stark effect imposed by a hot electron-hole pair on optical transitions in PbSe QDs. The hot electron-hole pair does not behave as an exciton, but more bulk-like as independent carriers, resulting in a transient and varying dipole moment which breaks the symmetry of the QD. As a result, we observe redistribution of optical transition strength to dipole forbidden transitions and the broadening of dipole-allowed transitions during the picosecond lifetime of the hot carriers. The magnitude of symmetry breaking scales with the amount of excess energy of the hot carriers, diminishes as the hot carriers cool down and disappears as the hot electron-hole pair becomes an exciton. Such a transient Stark effect should be of general significance to the understanding of QD photophysics above the bandgap. C1 [Trinh, M. Tuan; Choi, Joshua J.; Owen, Jonathan S.; Zhu, Xiaoyang] Columbia Univ, Dept Chem, New York, NY 10027 USA. [Sfeir, Matthew Y.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Zhu, XY (reprint author), Columbia Univ, Dept Chem, New York, NY 10027 USA. EM xyzhu@columbia.edu OI Owen, Jonathan/0000-0001-5502-3267; Sfeir, Matthew/0000-0001-5619-5722 FU Department of Energy [ER46673 DE-SC0001928]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This work was supported by the Department of Energy under grant no. ER46673 DE-SC0001928 (to X.Y.Z.). Research carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under contract no. DE-AC02-98CH10886. NR 55 TC 19 Z9 19 U1 4 U2 61 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 DEC PY 2013 VL 13 IS 12 BP 6091 EP 6097 DI 10.1021/nl403368y 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 272CZ UT WOS:000328439200052 PM 24245919 ER PT J AU Gu, M Parent, LR Mehdi, BL Unocic, RR McDowell, MT Sacci, RL Xu, W Connell, JG Xu, PH Abellan, P Chen, XL Zhang, YH Perea, DE Evans, JE Lauhon, LJ Zhang, JG Liu, J Browning, ND Cui, Y Arslan, I Wang, CM AF Gu, Meng Parent, Lucas R. Mehdi, B. Layla Unocic, Raymond R. McDowell, Matthew T. Sacci, Robert L. Xu, Wu Connell, Justin Grant Xu, Pinghong Abellan, Patricia Chen, Xilin Zhang, Yaohui Perea, Daniel E. Evans, James E. Lauhon, Lincoln J. Zhang, Ji-Guang Liu, Jun Browning, Nigel D. Cui, Yi Arslan, Ilke Wang, Chong-Min TI Demonstration of an Electrochemical Liquid Cell for Operando Transmission Electron Microscopy Observation of the Lithiation/Delithiation Behavior of Si Nanowire Battery Anodes SO NANO LETTERS LA English DT Article DE Operando transmission electron microscopy; electrochemical liquid cell; Li-ion battery; Si anode; Si lithiation/delithiation ID LITHIUM-ION BATTERIES; SILICON NANOWIRES; SNO2 NANOWIRE; LITHIATION; NANOPARTICLES; EVOLUTION; NANOPILLARS; TRANSITION; CHALLENGES; TRANSPORT AB Over the past few years, in situ transmission electron microscopy (TEM) studies of lithium ion batteries using an open-cell configuration have helped us to gain fundamental insights into the structural and chemical evolution of the electrode materials in real time. In the standard open-cell configuration, the electrolyte is either solid lithium oxide or an ionic liquid, which is point-contacted with the electrode. This cell design is inherently different from a real battery, where liquid electrolyte forms conformal contact with electrode materials. The knowledge learnt from open cells can deviate significantly from the real battery, calling for operando TEM technique with conformal liquid electrolyte contact. In this paper, we developed an operando TEM electrochemical liquid cell to meet this need, providing the configuration of a real battery and in a relevant liquid electrolyte. To demonstrate this novel technique, we studied the lithiation/delithiation behavior of single Si nanowires. Some of lithiation/delithation behaviors of Si obtained using the liquid cell are consistent with the results from the open-cell studies. However, we also discovered new insights different from the open cell configuration the dynamics of the electrolyte and, potentially, a future quantitative characterization of the solid electrolyte interphase layer formation and structural and chemical evolution. C1 [Gu, Meng; Perea, Daniel E.; Evans, James E.; Wang, Chong-Min] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Parent, Lucas R.; Xu, Pinghong] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Mehdi, B. Layla; Abellan, Patricia; Browning, Nigel D.; Arslan, Ilke] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. [Unocic, Raymond R.; Sacci, Robert L.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [McDowell, Matthew T.; Cui, Yi] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Xu, Wu; Chen, Xilin; Zhang, Yaohui; Zhang, Ji-Guang; Liu, Jun] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. [Zhang, Yaohui] Harbin Inst Technol, Dept Phys, Ctr Condensed Matter Sci & Technol, Harbin 150001, Peoples R China. [Connell, Justin Grant; Lauhon, Lincoln J.] Northwestern Univ, Evanston, IL 60208 USA. [Cui, Yi] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA. RP Wang, CM (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. EM Chongmin.Wang@pnnl.gov RI Lauhon, Lincoln/B-7526-2009; Abellan, Patricia/G-4255-2011; Lauhon, Lincoln/H-2976-2015; Perea, Daniel/A-5345-2010; Gu, Meng/B-8258-2013 OI Unocic, Raymond/0000-0002-1777-8228; Xu, Wu/0000-0002-2685-8684; Browning, Nigel/0000-0003-0491-251X; Abellan, Patricia/0000-0002-5797-1102; Lauhon, Lincoln/0000-0001-6046-3304; FU Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub; U.S. Department of Energy, Office of Science, Basic Energy Sciences; U.S. Department of Energy [DE-AC02-05CH11231]; Batteries for Advanced Transportation Technologies (BATT) program [18769]; DOE's Office of Biological and Environmental Research and located at PNNL; Department of Energy [DE-AC05-76RLO1830]; Fluid Interface Reactions Structures and Transport (FIRST) Center, an Energy Frontier Research Center; Office of Basic Energy Sciences (BES)-DOE; NSF [DMR-1006069] FX The work at PNNL and Stanford was supported as part of the Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences. The development of the electrochemical liquid cell is supported by Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL) and 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 under the Batteries for Advanced Transportation Technologies (BATT) program. 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 Department of Energy under Contract DE-AC05-76RLO1830. The work in Oak Ridge is supported by the Fluid Interface Reactions Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the Office of Basic Energy Sciences (BES)-DOE (RRU). Work at Northwestern University was supported by NSF DMR-1006069. We appreciate the help of Norman Salmon and Daan Hein Alsem of Hummingbird Scientific for assistance regarding the use of the liquid holder. NR 37 TC 79 Z9 79 U1 40 U2 281 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 DEC PY 2013 VL 13 IS 12 BP 6106 EP 6112 DI 10.1021/nl403402q 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 272CZ UT WOS:000328439200054 PM 24224495 ER PT J AU Axnanda, S Scheele, M Crumlin, E Mao, BH Chang, R Rani, S Faiz, M Wang, SD Alivisatos, AP Liu, Z AF Axnanda, Stephanus Scheele, Marcus Crumlin, Ethan Mao, Baohua Chang, Rui Rani, Sana Faiz, Mohamed Wang, Suidong Alivisatos, A. Paul Liu, Zhi TI Direct Work Function Measurement by Gas Phase Photoelectron Spectroscopy and Its Application on PbS Nanoparticles SO NANO LETTERS LA English DT Article DE Ambient pressure photoelectron spectroscopy; work function; nanoparticle; nanoctystal; photovoltaics; PbS ID QUANTUM-DOT PHOTOVOLTAICS; DRIVEN KELVIN PROBE; ELECTRONIC-STRUCTURE; OPTICAL-PROPERTIES; CARBON NANOTUBES; DIPOLE FORMATION; LOW-VOLTAGE; SURFACE; PHOTOEMISSION; ADSORPTION AB Work function is a fundamental property of a material's surface. It is playing an ever more important role in engineering new energy materials and efficient energy devices, especially in the field of photovoltaic devices, catalysis, semiconductor heterojunctions, nanotechnology, and electrochemistry. Using ambient pressure X-ray photoelectron spectroscopy (APXPS), we have measured the binding energies of core level photoelectrons of Ar gas in the vicinity of several reference materials with known work functions (Au(111), Pt(111), graphite) and PbS nanoparticles. We demonstrate an unambiguously negative correlation between the work functions of reference samples and the binding energies of Ar 2p core level photoelectrons detected from the Ar gas near the sample surface region. Using this experimentally determined linear relationship between the surface work function and Ar gas core level photoelectron binding energy, we can measure the surface work function of different materials under different gas environments. To demonstrate the potential applications of this ambient pressure XPS technique in nanotechnology and solar energy research, we investigate the work functions of PbS nanoparticles with various capping ligands: methoxide, mercaptopropionic acid, and ethanedithiol. Significant Fermi level position changes are observed for PbS nanoparticles when the nanoparticle size and capping ligands are varied. The corresponding changes in the valence band maximum illustrate that an efficient quantum dot solar cell design has to take into account the electrochemical effect of the capping ligand as well. C1 [Axnanda, Stephanus; Crumlin, Ethan; Mao, Baohua; Chang, Rui; Rani, Sana; Liu, Zhi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source Div, Berkeley, CA 94720 USA. [Scheele, Marcus; Alivisatos, A. Paul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Faiz, Mohamed] King Fahd Univ Petr & Minerals, Dept Phys, Dhahran 31261, Saudi Arabia. [Faiz, Mohamed] King Fahd Univ Petr & Minerals, CENT, Dhahran 31261, Saudi Arabia. [Mao, Baohua; Wang, Suidong] Soochow Univ, Inst Funct Nano & Soft Mat FUNSOM, Suzhou 215123, Jiangsu, Peoples R China. [Chang, Rui] Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China. RP Liu, Z (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source Div, Berkeley, CA 94720 USA. EM zliu2@lbl.gov RI Wang, Sui-Dong/E-6063-2013; Liu, Zhi/B-3642-2009; Alivisatos , Paul /N-8863-2015 OI Liu, Zhi/0000-0002-8973-6561; Alivisatos , Paul /0000-0001-6895-9048 FU Self-Assembly of Organic/Inorganic Nanocomposite Materials program [DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; Alexander von Humboldt-Foundation; National Natural Science Foundation of China [11227902] FX Nanoparticle synthesis and characterization, ligand exchange, sample preparation and transport measurements were funded by the Self-Assembly of Organic/Inorganic Nanocomposite Materials program (Grant DE-AC02-05CH11231 to A.P.A) 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. 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. M.S. would like to thank the Alexander von Humboldt-Foundation for a Feodor Lynen-Fellowship. RC. is supported by National Natural Science Foundation of China under contract No. 11227902. We are grateful to Jesse Engel for inspiring discussions and advice on applying the effective medium approach. NR 69 TC 30 Z9 30 U1 13 U2 112 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 DEC PY 2013 VL 13 IS 12 BP 6176 EP 6182 DI 10.1021/nl403524a 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 272CZ UT WOS:000328439200064 PM 24175587 ER PT J AU Batra, A Darancet, P Chen, QS Meisner, JS Widawsky, JR Neaton, JB Nuckolls, C Venkataraman, L AF Batra, Arunabh Darancet, Pierre Chen, Qishui Meisner, Jeffrey S. Widawsky, Jonathan R. Neaton, Jeffrey B. Nuckolls, Colin Venkataraman, Latha TI Tuning Rectification in Single-Molecular Diodes SO NANO LETTERS LA English DT Article DE Molecular diode; gold-carbon covalent bonds; single-molecule rectifier; density functional theory ID JUNCTIONS; CONDUCTANCE; RECTIFIERS; TRANSPORT; RESISTANCE AB We demonstrate a new method of achieving rectification in single molecule devices using the high-bias properties of gold carbon bonds. Our design for molecular rectifiers uses a symmetric, conjugated molecular backbone with a single methylsulfide group linking one end to a gold electrode and a covalent gold-carbon bond at the other end. The gold-carbon bond results in a hybrid gold-molecule "gateway state pinned close to the Fermi level of one electrode. Through nonequilibrium transport calculations, we show that the energy of this state shifts drastically with applied bias, resulting in rectification at surprisingly low voltages. We use this concept to design and synthesize a family of diodes and demonstrate through single-molecule current-voltage measurements that the rectification ratio can be predictably and efficiently tuned. This result constitutes the first experimental demonstration of a rationally tunable system of single-molecule rectifiers. More generally, the results demonstrate that the high-bias properties of "gateway" states can be used to provide additional functionality to molecular electronic systems. C1 [Batra, Arunabh; Darancet, Pierre; Widawsky, Jonathan R.; Venkataraman, Latha] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Chen, Qishui; Meisner, Jeffrey S.; Nuckolls, Colin] Columbia Univ, Dept Chem, New York, NY 10027 USA. [Darancet, Pierre; Neaton, Jeffrey B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. RP Neaton, JB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. EM neaton@lbl.gov; cn37@columbia.edu; lv2117@columbia.edu RI Neaton, Jeffrey/F-8578-2015; Foundry, Molecular/G-9968-2014; OI Neaton, Jeffrey/0000-0001-7585-6135; Venkataraman, Latha/0000-0002-6957-6089 FU NSF [CHE-07-44185]; Packard Foundation; National Science Foundation [DGE-07-07425]; Office of Basic Energy Sciences of the U.S. Department of Energy [DE-AC02-05CH11231]; Center for Re-Defining Photovoltaic Efficiency Through Molecular-Scale Control, an Energy Frontier Research Center; U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy [DE-SC0001085] FX We thank Dr. Mark S. Hybertsen for fruitful discussions. This work has been supported in part by the NSF Career Award (CHE-07-44185), Packard Foundation. A.B. acknowledges support from the National Science Foundation Graduate Research Fellowship under grant no. DGE-07-07425. Portions of this work were performed at the Molecular Foundry and supported by the Division of Materials Sciences and Engineering (Theory FWP), both under the auspices of the Office of Basic Energy Sciences of the U.S. Department of Energy under contract no. DE-AC02-05CH11231. We thank the National Energy Research Scientific Computing center for computational resources. This work was also supported as part of the Center for Re-Defining Photovoltaic Efficiency Through Molecular-Scale Control, an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences under award number DE-SC0001085. NR 34 TC 66 Z9 67 U1 8 U2 71 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 DEC PY 2013 VL 13 IS 12 BP 6233 EP 6237 DI 10.1021/nl403698m 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 272CZ UT WOS:000328439200073 PM 24274757 ER PT J AU Ammerman, DJ AF Ammerman, Douglas J. TI The drop test SO NUCLEAR ENGINEERING INTERNATIONAL LA English DT Article C1 Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Ammerman, DJ (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU WILMINGTON PUBL PI SIDCUP PA WILMINGTON HOUSE, MAIDSTONE RD, FOOTS CRAY, SIDCUP DA14 SHZ, KENT, ENGLAND SN 0029-5507 J9 NUCL ENG INT JI Nucl. Eng. Int. PD DEC PY 2013 VL 58 IS 713 BP 36 EP 38 PG 3 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 275EA UT WOS:000328657900010 ER PT J AU Bosch, HS Wolf, RC Andreeva, T Baldzuhn, J Birus, D Bluhm, T Brauer, T Braune, H Bykov, V Cardella, A Durodie, F Endler, M Erckmann, V Gantenbein, G Hartmann, D Hathiramani, D Heimann, P Heinemann, B Hennig, C Hirsch, M Holtum, D Jagielski, J Jelonnek, J Kasparek, W Klinger, T Konig, R Kornejew, P Kroiss, H Krom, JG Kuhner, G Laqua, H Laqua, HP Lechte, C Lewerentz, M Maier, J McNeely, P Messiaen, A Michel, G Ongena, J Peacock, A Pedersen, TS Riedl, R Riemann, H Rong, P Rust, N Schacht, J Schauer, F Schroeder, R Schweer, B Spring, A Stabler, A Thumm, M Turkin, Y Wegener, L Werner, A Zhang, D Zilker, M Akijama, T Alzbutas, R Ascasibar, E Balden, M Banduch, M Baylard, C Behr, W Beidler, C Benndorf, A Bergmann, T Biedermann, C Bieg, B Biel, W Borchardt, M Borowitz, G Borsuk, V Bozhenkov, S Brakel, R Brand, H Brown, T Brucker, B Burhenn, R Buscher, KP Caldwell-Nichols, C Cappa, A Cardella, A Carls, A Carvalho, P Ciupinski, L Cole, M Collienne, J Czarnecka, A Czymek, G Dammertz, G Dhard, CP Davydenko, VI Dinklage, A Drevlak, M Drotziger, S Dudek, A Dumortier, P Dundulis, G von Eeten, P Egorov, K Estrada, T Faugel, H Fellinger, J Feng, Y Fernandes, H Fietz, WH Figacz, W Fischer, F Fontdecaba, J Freund, A Funaba, T Funfgelder, H Galkowski, A Gates, D Giannone, L Regana, JMG Geiger, J Geissler, S Greuner, H Grahl, M Gross, S Grosman, A Grote, H Grulke, O Haas, M Haiduk, L Hartfuss, HJ Harris, JH Haus, D Hein, B Heitzenroeder, P Helander, P Heller, R Hidalgo, C Hildebrandt, D Hohnle, H Holtz, A Holzhauer, E Holzthum, R Huber, A Hunger, H Hurd, F Ihrke, M Illy, S Ivanov, A Jablonski, S Jaksic, N Jakubowski, M Jaspers, R Jensen, H Jenzsch, H Kacmarczyk, J Kaliatk, T Kallmeyer, J Kamionka, U Karaleviciu, R Kern, S Keunecke, M Kleiber, R Knauer, J Koch, R Kocsis, G Konies, G Koppen, M Koslowski, R Koshurinov, J Kramer-Flecken, A Krampitz, R Kravtsov, Y Krychowiak, M Krzesinski, G Ksiazek, I Kubkowska, F Kus, A Langish, S Laube, R Laux, M Lazerson, S Lennartz, M Li, C Lietzow, R Lohs, A Lorenz, A Louche, F Lubyako, L Lumsdaine, A Lyssoivan, A Maassberg, H Marek, P Martens, C Marushchenko, N Mayer, M Mendelevitch, B Mertens, P Mikkelsen, D Mishchenko, A Missal, B Mizuuchi, T Modrow, H Monnich, T Morizaki, T Murakami, S Musielok, F Nagel, M Naujoks, D Neilson, H Neubauer, O Neuner, U Nocentini, R Noterdaeme, JM Nuhrenberg, C Obermayer, S Offermanns, G Oosterbeek, H Otte, M Panin, A Pap, M Paquay, S Pasch, E Peng, X Petrov, S Pilopp, D Pirsch, H Plaum, B Pompon, F Povilaitis, M Preinhaelter, J Prinz, O Purps, F Rajna, T Recesi, S Reiman, A Reiter, D Remmel, J Renard, S Rhode, V Riemann, J Rimkevicius, S Risse, K Rodatos, A Rodin, I Rome, M Roscher, HJ Rummel, K Rummel, T Runov, A Ryc, L Sachtleben, J Samartsev, A Sanchez, M Sano, F Scarabosio, A Schmid, M Schmitz, H Schmitz, O Schneider, M Schneider, W Scheibl, L Scholz, M Schroder, G Schroder, M Schruff, J Schumacher, H Shikhovtsev, IV Shoji, M Siegl, G Skodzik, J Smirnow, M Speth, E Spong, DA Stadler, R Sulek, Z Szabo, V Szabolics, T Szetefi, T Szokefalvi-Nagy, Z Tereshchenko, A Thomsen, H Thumm, M Timmermann, D Tittes, H Toi, K Tournianski, M von Toussaint, U Tretter, J Tulipan, S Turba, P Uhlemann, R Urban, J Urbonavicius, E Urlings, P Valet, S Van Eester, D Van Schoor, M Vervier, M Viebke, H Vilbrandt, R Vrancken, M Wauters, T Weissgerber, M Weiss, E Weller, A Wendorf, J Wenzel, U Windisch, T Winkler, E Winkler, M Wolowski, J Wolters, J Wrochna, G Xanthopoulos, P Yamada, H Yokoyama, M Zacharias, D Zajac, J Zangl, G Zarnstorff, M Zeplien, H Zoletnik, S Zuin, M AF Bosch, H. -S. Wolf, R. C. Andreeva, T. Baldzuhn, J. Birus, D. Bluhm, T. Braeuer, T. Braune, H. Bykov, V. Cardella, A. Durodie, F. Endler, M. Erckmann, V. Gantenbein, G. Hartmann, D. Hathiramani, D. Heimann, P. Heinemann, B. Hennig, C. Hirsch, M. Holtum, D. Jagielski, J. Jelonnek, J. Kasparek, W. Klinger, T. Koenig, R. Kornejew, P. Kroiss, H. Krom, J. G. Kuehner, G. Laqua, H. Laqua, H. P. Lechte, C. Lewerentz, M. Maier, J. McNeely, P. Messiaen, A. Michel, G. Ongena, J. Peacock, A. Pedersen, T. S. Riedl, R. Riemann, H. Rong, P. Rust, N. Schacht, J. Schauer, F. Schroeder, R. Schweer, B. Spring, A. Staebler, A. Thumm, M. Turkin, Y. Wegener, L. Werner, A. Zhang, D. Zilker, M. Akijama, T. Alzbutas, R. Ascasibar, E. Balden, M. Banduch, M. Baylard, Ch Behr, W. Beidler, C. Benndorf, A. Bergmann, T. Biedermann, C. Bieg, B. Biel, W. Borchardt, M. Borowitz, G. Borsuk, V. Bozhenkov, S. Brakel, R. Brand, H. Brown, T. Brucker, B. Burhenn, R. Buscher, K. -P. Caldwell-Nichols, C. Cappa, A. Cardella, A. Carls, A. Carvalho, P. Ciupinski, L. Cole, M. Collienne, J. Czarnecka, A. Czymek, G. Dammertz, G. Dhard, C. P. Davydenko, V. I. Dinklage, A. Drevlak, M. Drotziger, S. Dudek, A. Dumortier, P. Dundulis, G. von Eeten, P. Egorov, K. Estrada, T. Faugel, H. Fellinger, J. Feng, Y. Fernandes, H. Fietz, W. H. Figacz, W. Fischer, F. Fontdecaba, J. Freund, A. Funaba, T. Fuenfgelder, H. Galkowski, A. Gates, D. Giannone, L. Garcia Regana, J. M. Geiger, J. Geissler, S. Greuner, H. Grahl, M. Gross, S. Grosman, A. Grote, H. Grulke, O. Haas, M. Haiduk, L. Hartfuss, H. -J. Harris, J. H. Haus, D. Hein, B. Heitzenroeder, P. Helander, P. Heller, R. Hidalgo, C. Hildebrandt, D. Hoehnle, H. Holtz, A. Holzhauer, E. Holzthuem, R. Huber, A. Hunger, H. Hurd, F. Ihrke, M. Illy, S. Ivanov, A. Jablonski, S. Jaksic, N. Jakubowski, M. Jaspers, R. Jensen, H. Jenzsch, H. Kacmarczyk, J. Kaliatk, T. Kallmeyer, J. Kamionka, U. Karaleviciu, R. Kern, S. Keunecke, M. Kleiber, R. Knauer, J. Koch, R. Kocsis, G. Koenies, A. Koeppen, M. Koslowski, R. Koshurinov, J. Kraemer-Flecken, A. Krampitz, R. Kravtsov, Y. Krychowiak, M. Krzesinski, G. Ksiazek, I. Kubkowska, Fr. Kus, A. Langish, S. Laube, R. Laux, M. Lazerson, S. Lennartz, M. Li, C. Lietzow, R. Lohs, A. Lorenz, A. Louche, F. Lubyako, L. Lumsdaine, A. Lyssoivan, A. Maassberg, H. Marek, P. Martens, C. Marushchenko, N. Mayer, M. Mendelevitch, B. Mertens, Ph Mikkelsen, D. Mishchenko, A. Missal, B. Mizuuchi, T. Modrow, H. Moennich, T. Morizaki, T. Murakami, S. Musielok, F. Nagel, M. Naujoks, D. Neilson, H. Neubauer, O. Neuner, U. Nocentini, R. Noterdaeme, J. -M. Nuehrenberg, C. Obermayer, S. Offermanns, G. Oosterbeek, H. Otte, M. Panin, A. Pap, M. Paquay, S. Pasch, E. Peng, X. Petrov, S. Pilopp, D. Pirsch, H. Plaum, B. Pompon, F. Povilaitis, M. Preinhaelter, J. Prinz, O. Purps, F. Rajna, T. Recesi, S. Reiman, A. Reiter, D. Remmel, J. Renard, S. Rhode, V. Riemann, J. Rimkevicius, S. Risse, K. Rodatos, A. Rodin, I. Rome, M. Roscher, H. -J. Rummel, K. Rummel, Th Runov, A. Ryc, L. Sachtleben, J. Samartsev, A. Sanchez, M. Sano, F. Scarabosio, A. Schmid, M. Schmitz, H. Schmitz, O. Schneider, M. Schneider, W. Scheibl, L. Scholz, M. Schroeder, G. Schroeder, M. Schruff, J. Schumacher, H. Shikhovtsev, I. V. Shoji, M. Siegl, G. Skodzik, J. Smirnow, M. Speth, E. Spong, D. A. Stadler, R. Sulek, Z. Szabo, V. Szabolics, T. Szetefi, T. Szoekefalvi-Nagy, Z. Tereshchenko, A. Thomsen, H. Thumm, M. Timmermann, D. Tittes, H. Toi, K. Tournianski, M. von Toussaint, U. Tretter, J. Tulipan, S. Turba, P. Uhlemann, R. Urban, J. Urbonavicius, E. Urlings, P. Valet, S. Van Eester, D. Van Schoor, M. Vervier, M. Viebke, H. Vilbrandt, R. Vrancken, M. Wauters, T. Weissgerber, M. Weiss, E. Weller, A. Wendorf, J. Wenzel, U. Windisch, T. Winkler, E. Winkler, M. Wolowski, J. Wolters, J. Wrochna, G. Xanthopoulos, P. Yamada, H. Yokoyama, M. Zacharias, D. Zajac, J. Zangl, G. Zarnstorff, M. Zeplien, H. Zoletnik, S. Zuin, M. TI Technical challenges in the construction of the steady-state stellarator Wendelstein 7-X SO NUCLEAR FUSION LA English DT Article ID MAGNET SYSTEM; LIMIT ANALYSIS; W7-X; PHYSICS; PLASMA; COMPONENTS; OPERATION; PROGRAM; VACUUM; DESIGN AB The next step in the Wendelstein stellarator line is the large superconducting device Wendelstein 7-X, currently under construction in Greifswald, Germany. Steady-state operation is an intrinsic feature of stellarators, and one key element of the Wendelstein 7-X mission is to demonstrate steady-state operation under plasma conditions relevant for a fusion power plant. Steady-state operation of a fusion device, on the one hand, requires the implementation of special technologies, giving rise to technical challenges during the design, fabrication and assembly of such a device. On the other hand, also the physics development of steady-state operation at high plasma performance poses a challenge and careful preparation. The electron cyclotron resonance heating system, diagnostics, experiment control and data acquisition are prepared for plasma operation lasting 30 min. This requires many new technological approaches for plasma heating and diagnostics as well as new concepts for experiment control and data acquisition. C1 [Bosch, H. -S.; Wolf, R. C.; Andreeva, T.; Baldzuhn, J.; Birus, D.; Bluhm, T.; Braeuer, T.; Braune, H.; Bykov, V.; Cardella, A.; Endler, M.; Erckmann, V.; Hartmann, D.; Hathiramani, D.; Hennig, C.; Hirsch, M.; Klinger, T.; Koenig, R.; Kornejew, P.; Krom, J. G.; Kuehner, G.; Laqua, H.; Laqua, H. P.; Lewerentz, M.; McNeely, P.; Michel, G.; Pedersen, T. S.; Riemann, H.; Rong, P.; Rust, N.; Schacht, J.; Schauer, F.; Schroeder, R.; Spring, A.; Turkin, Y.; Wegener, L.; Werner, A.; Zhang, D.; Banduch, M.; Baylard, Ch; Beidler, C.; Benndorf, A.; Bergmann, T.; Biedermann, C.; Borchardt, M.; Borowitz, G.; Bozhenkov, S.; Brakel, R.; Burhenn, R.; Buscher, K. -P.; Caldwell-Nichols, C.; Carls, A.; Dhard, C. P.; Dinklage, A.; Drevlak, M.; Dudek, A.; von Eeten, P.; Egorov, K.; Fellinger, J.; Feng, Y.; Geiger, J.; Grahl, M.; Gross, S.; Grote, H.; Grulke, O.; Haas, M.; Hartfuss, H. -J.; Haus, D.; Hein, B.; Helander, P.; Hildebrandt, D.; Holtz, A.; Jakubowski, M.; Jensen, H.; Jenzsch, H.; Kallmeyer, J.; Kamionka, U.; Kleiber, R.; Knauer, J.; Koenies, A.; Koeppen, M.; Krampitz, R.; Krychowiak, M.; Kus, A.; Laube, R.; Laux, M.; Lorenz, A.; Maassberg, H.; Marushchenko, N.; Mishchenko, A.; Missal, B.; Modrow, H.; Moennich, T.; Nagel, M.; Naujoks, D.; Neuner, U.; Nuehrenberg, C.; Otte, M.; Pasch, E.; Peng, X.; Pilopp, D.; Purps, F.; Rajna, T.; Renard, S.; Riemann, J.; Risse, K.; Rodatos, A.; Rummel, K.; Rummel, Th; Runov, A.; Sachtleben, J.; Schneider, M.; Schneider, W.; Schroeder, M.; Tereshchenko, A.; Thomsen, H.; Valet, S.; Viebke, H.; Vilbrandt, R.; Wendorf, J.; Wenzel, U.; Windisch, T.; Winkler, E.; Winkler, M.; Xanthopoulos, P.; Zacharias, D.; Zeplien, H.] Max Planck Inst Plasma Phys, EURATOM Assoc, D-17491 Greifswald, Germany. [Durodie, F.; Messiaen, A.; Ongena, J.; Schweer, B.; Borsuk, V.; Dumortier, P.; Koch, R.; Louche, F.; Lyssoivan, A.; Van Eester, D.; Van Schoor, M.; Vervier, M.; Vrancken, M.; Wauters, T.] LPP ERM KMS, Assoc EURATOM Belgian State, TEC Partner, B-1000 Brussels, Belgium. [Gantenbein, G.; Jelonnek, J.; Thumm, M.; Dammertz, G.; Drotziger, S.; Fietz, W. H.; Heller, R.; Hunger, H.; Illy, S.; Kern, S.; Lietzow, R.; Prinz, O.; Samartsev, A.; Schmid, M.; Weiss, E.] Karlsruhe Inst Technol, IHM, Assoc EURATOM KIT, D-76021 Karlsruhe, Germany. [Heimann, P.; Heinemann, B.; Holtum, D.; Kroiss, H.; Maier, J.; Peacock, A.; Riedl, R.; Staebler, A.; Zilker, M.; Balden, M.; Brucker, B.; Faugel, H.; Fischer, F.; Fuenfgelder, H.; Giannone, L.; Geissler, S.; Greuner, H.; Holzthuem, R.; Hurd, F.; Ihrke, M.; Jaksic, N.; Li, C.; Lohs, A.; Martens, C.; Mayer, M.; Mendelevitch, B.; Nocentini, R.; Noterdaeme, J. -M.; Obermayer, S.; Pirsch, H.; Pompon, F.; Rhode, V.; Scarabosio, A.; Siegl, G.; Smirnow, M.; Speth, E.; Stadler, R.; Tittes, H.; von Toussaint, U.; Tretter, J.; Turba, P.; Weissgerber, M.; Weller, A.; Zangl, G.] Max Planck Inst Plasma Phys, EURATOM Assoc, D-85748 Garching, Germany. [Jagielski, J.; Wrochna, G.] Andrzej Soltan Inst Nucl Studies, PL-05400 Otwock, Poland. [Kasparek, W.; Lechte, C.; Hoehnle, H.; Holzhauer, E.; Plaum, B.] Univ Stuttgart, Inst Plasma Res, D-70174 Stuttgart, Germany. [Akijama, T.; Funaba, T.; Morizaki, T.; Shoji, M.; Toi, K.; Yamada, H.; Yokoyama, M.] Natl Inst Fus Sci, Gifu, Toki 5095292, Japan. [Alzbutas, R.; Dundulis, G.; Kaliatk, T.; Karaleviciu, R.; Povilaitis, M.; Rimkevicius, S.; Urbonavicius, E.] Lithuanian Energy Inst, Plasma Proc Lab, LT-3035 Kaunas, Lithuania. [Ascasibar, E.; Cappa, A.; Estrada, T.; Fontdecaba, J.; Garcia Regana, J. M.; Hidalgo, C.; Sanchez, M.] CIEMAT, Asociac EURATOM CIEMAT Fus, Madrid 28040, Spain. [Behr, W.; Biel, W.; Collienne, J.; Czymek, G.; Freund, A.; Huber, A.; Koslowski, R.; Kraemer-Flecken, A.; Lennartz, M.; Mertens, Ph; Neubauer, O.; Offermanns, G.; Panin, A.; Pap, M.; Reiter, D.; Remmel, J.; Schmitz, H.; Schmitz, O.; Scheibl, L.; Schroeder, G.; Schruff, J.; Uhlemann, R.; Wolters, J.] Forschungszentrum Julich GmbH, Associaton EURATOM FZ, D-52425 Julich, Germany. [Bieg, B.; Kravtsov, Y.] MUS, Inst Phys, PL-70500 Szczecin, Poland. [Brand, H.; Oosterbeek, H.; Paquay, S.; Urlings, P.] Tech Univ Eindhoven, Dept Tech Natuurkunde, NL-5600 MB Eindhoven, Netherlands. [Brown, T.; Gates, D.; Heitzenroeder, P.; Langish, S.; Lazerson, S.; Mikkelsen, D.; Neilson, H.; Reiman, A.; Zarnstorff, M.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Carvalho, P.; Fernandes, H.] Univ Tecn Lisboa, IST, EURATOM Assoc, Inst Plasmas Fusao Nucl,Inst Superior Tecnico, P-1049001 Lisbon, Portugal. [Ciupinski, L.; Czarnecka, A.; Figacz, W.; Galkowski, A.; Jablonski, S.; Kacmarczyk, J.; Krzesinski, G.; Kubkowska, Fr.; Marek, P.; Ryc, L.; Scholz, M.; Wolowski, J.] Warsaw Univ Technol, EURATOM IPPLM Assoc, Warsaw, Poland. [Cole, M.; Harris, J. H.; Lumsdaine, A.; Spong, D. A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Davydenko, V. I.; Ivanov, A.; Shikhovtsev, I. V.] Budker Inst Nucl Phys, Novosibirsk 630090, Russia. [Grosman, A.] CEA, Assoc EURATOM CEA fus, F-13108 St Paul Les Durance, France. [Haiduk, L.; Sulek, Z.] IFJ PAN, Henryk Niewodniczanski Inst Nucl Phys, PL-31342 Krakow, Poland. [Jaspers, R.] FOM Inst Plasma Phys Rijnhuizen, EURATOM Assoc, NL-3430 BE Nieuwegein, Netherlands. [Keunecke, M.] Fraunhofer Inst Schicht & Oberflachentechnik IST, D-38108 Braunschweig, Germany. [Kocsis, G.; Recesi, S.; Szabo, V.; Szabolics, T.; Szetefi, T.; Szoekefalvi-Nagy, Z.; Tulipan, S.; Zoletnik, S.] Res Inst Particle & Nucl Phys KFKI RMKI, EURATOM Assoc, H-1525 Budapest, Hungary. [Koshurinov, J.; Lubyako, L.] Russian Acad Sci, Inst Appl Phys, Nizhnii Novgorod 603950, Russia. [Ksiazek, I.; Musielok, F.] Univ Opole, Inst Phys, PL-45052 Opole, Poland. [Mizuuchi, T.; Murakami, S.; Sano, F.] Kyoto Univ, Inst Adv Energy, Kyoto 6068501, Japan. [Petrov, S.] AF Ioffe Phys Tech Inst, 26 Polytekhnicheskaya, St Petersburg 194021, Russia. [Preinhaelter, J.; Urban, J.; Zajac, J.] IPP, Assoc EURATOM IPP CR, Prague 18221, Czech Republic. [Rodin, I.] Efremov Inst, St Petersburg, Russia. [Rome, M.] Univ Studi Milano CNR, Dipartimento Fis, I-20133 Milan, Italy. [Roscher, H. -J.] Fraunhofer Inst Werkzeugmaschinen & Umformtechnik, D-D09126 Chemnitz, Germany. [Schumacher, H.] PTB, D-38116 Braunschweig, Germany. [Skodzik, J.; Timmermann, D.] Univ Rostock, Inst Phys, D-18051 Rostock, Germany. [Tournianski, M.] Culham Sci Ctr Fusion Energy, EURATOM CCFE Fusion Assoc, Abingdon OX14 3DB, Oxon, England. [Zuin, M.] Consorzio RFX, Assoc EURATOM ENEA Fus, I-35127 Padua, Italy. RP Bosch, HS (reprint author), Max Planck Inst Plasma Phys, EURATOM Assoc, Wendelsteinstr 1, D-17491 Greifswald, Germany. EM Bosch@ipp.mpg.de RI 彭, 学兵/E-6409-2017; Cappa, Alvaro/C-5614-2017; Ascasibar, Enrique/B-7498-2014; Biel, Wioletta/G-7479-2016; Petrov, Sergei/D-1701-2014; Preinhaelter, Josef/H-1394-2014; Urban, Jakub/B-5541-2008; Rome, Massimiliano/J-8328-2015; Bosch, Hans-Stephan/F-9527-2015; Murakami, Sadayoshi/A-2191-2016; Fernandes, Horacio/E-3292-2012; Estrada, Teresa/N-9048-2016; Lazerson, Samuel/E-4816-2014; Hidalgo, Carlos/H-6109-2015; OI Urbonavicius, Egidijus/0000-0001-7236-3423; Timmermann, Dirk/0000-0001-9267-9695; Povilaitis, Mantas/0000-0001-9735-104X; Ciupinski, Lukasz/0000-0002-4536-3177; Marushchenko, Nikolai/0000-0002-5110-9343; Czymek, Guntram/0000-0003-1044-0715; Fontdecaba Climent, Josep Maria/0000-0001-7678-0240; Mertens, Philippe/0000-0002-5010-5316; Mayer, Matej/0000-0002-5337-6963; Cappa, Alvaro/0000-0002-2250-9209; Ascasibar, Enrique/0000-0001-8124-0994; Biel, Wioletta/0000-0002-3385-6281; Urban, Jakub/0000-0002-1796-3597; Rome, Massimiliano/0000-0003-3490-7949; Murakami, Sadayoshi/0000-0002-2526-7137; Fernandes, Horacio/0000-0001-6542-7767; Estrada, Teresa/0000-0001-6205-2656; Lazerson, Samuel/0000-0001-8002-0121; Paquay, Stefan/0000-0003-4398-9587; Biel, Wolfgang/0000-0001-6617-6533; Neubauer, Olaf/0000-0002-4516-4397; Mishchenko, Alexey/0000-0003-1436-4502; Kramer-Flecken, Andreas/0000-0003-4146-5085 NR 72 TC 24 Z9 24 U1 6 U2 72 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD DEC PY 2013 VL 53 IS 12 AR 126001 DI 10.1088/0029-5515/53/12/126001 PG 16 WC Physics, Fluids & Plasmas SC Physics GA 263DO UT WOS:000327787000030 ER PT J AU Chen, X Heidbrink, WW Kramer, GJ Van Zeeland, MA Austin, ME Fisher, RK Nazikian, R Pace, DC Petty, CC AF Chen, X. Heidbrink, W. W. Kramer, G. J. Van Zeeland, M. A. Austin, M. E. Fisher, R. K. Nazikian, R. Pace, D. C. Petty, C. C. TI Prompt non-resonant neutral beam-ion loss induced by Alfven eigenmodes in the DIII-D tokamak SO NUCLEAR FUSION LA English DT Article ID ENERGETIC IONS; JT-60U; OPERATION; TRANSPORT; PLASMAS; CODE AB Prompt neutral beam-ion loss due to non-resonant scattering caused by toroidicity-induced and reversed shear Alfven eigenmodes (TAE/RSAEs) have been observed in DIII-D. The coherent losses are of full-energy beam ions born on unperturbed trapped orbits that would carry them close to a fast-ion loss detector (FILD) within one poloidal transit. However, in the presence of AEs, the particles are expelled from the plasma before completing their first poloidal orbits. The loss signals on FILD emerge within 100 mu s after the beam switch-on (which is the time scale of a single poloidal transit) and oscillate at mode frequencies. Time-resolved loss measurements show a linear dependence on the AE fluctuation amplitude and a radial 'kick' of similar to 10 cm by an n = 2 RSAE at delta B/B <= 1 x 10(-3) can be directly inferred from the measurements. Full-orbit modelling of the fast-ion displacement caused by the AEs is in good quantitative agreement with the measurements. Direct interactions of the mode and the beam-ion orbit can account for a large fraction of fast-ion losses observed in such DIII-D discharges. The first orbit non-resonant loss mechanism may also contribute to enhanced localized losses in ITER and future reactors. A new diagnostic method of the radial displacement is inspired by these findings and can be used to study the interaction between fast ions and various MHD modes as well as three-dimensional fields. C1 [Chen, X.; Heidbrink, W. W.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [Kramer, G. J.; Nazikian, R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Van Zeeland, M. A.; Fisher, R. K.; Pace, D. C.; Petty, C. C.] Gen Atom Co, San Diego, CA USA. [Austin, M. E.] Univ Texas Austin, Inst Fus Studies, Austin, TX 78712 USA. RP Chen, X (reprint author), Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. EM chenxi@fusion.gat.com FU US Department of Energy [DE-FG03-94ER54271, DE-AC02-09CH11466, DE-FC02-04ER54698, DE-FG03-97ER-54415]; DIII-D Team FX This work was supported by the US Department of Energy under DE-FG03-94ER54271, DE-AC02-09CH11466, DE-FC02-04ER54698 and DE-FG03-97ER-54415. The authors thank the DIII-D Team for their support and Drs B.A. Grierson and G.R. McKee for their help. NR 44 TC 10 Z9 10 U1 1 U2 9 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD DEC PY 2013 VL 53 IS 12 AR 123019 DI 10.1088/0029-5515/53/12/123019 PG 14 WC Physics, Fluids & Plasmas SC Physics GA 263DO UT WOS:000327787000021 ER PT J AU Kramer, GJ McLean, A Brooks, N Budny, RV Chen, X Heidbrink, WW Kurki-Suonio, T Nazikian, R Koskela, T Schaffer, MJ Shinohara, K Snipes, JA Van Zeeland, MA AF Kramer, G. J. McLean, A. Brooks, N. Budny, R. V. Chen, X. Heidbrink, W. W. Kurki-Suonio, T. Nazikian, R. Koskela, T. Schaffer, M. J. Shinohara, K. Snipes, J. A. Van Zeeland, M. A. TI Simulation of localized fast-ion heat loads in test blanket module simulation experiments on DIII-D SO NUCLEAR FUSION LA English DT Article ID TOKAMAK; RIPPLE; POWER AB Infrared imaging of hot spots induced by localized magnetic perturbations using the test blanket module (TBM) mock-up on DIII-D is in good agreement with beam-ion loss simulations. The hot spots were seen on the carbon protective tiles surrounding the TBM as they reached temperatures over 1000 degrees C. The localization of the hot spots on the protective tiles is in fair agreement with fast-ion loss simulations using a range of codes: ASCOT, SPIRAL and OFMCs while the codes predicted peak heat loads that are within 30% of the measured ones. The orbit calculations take into account the birth profile of the beam ions as well as the scattering and slowing down of the ions as they interact with the localized TBM field. The close agreement between orbit calculations and measurements validate the analysis of beam-ion loss calculations for ITER where ferritic material inside the tritium breeding TBMs is expected to produce localized hot spots on the first wall. C1 [Kramer, G. J.; Budny, R. V.; Nazikian, R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [McLean, A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Brooks, N.; Schaffer, M. J.; Van Zeeland, M. A.] Gen Atom Co, San Diego, CA 92186 USA. [Chen, X.; Heidbrink, W. W.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA. [Kurki-Suonio, T.; Koskela, T.] Aalto Univ, Assoc Euratom Tekes, FI-00076 Aalto, Finland. [Shinohara, K.] JAEA, Naka, Ibaraki 3110193, Japan. [Snipes, J. A.] ITER Org, F-13115 St Paul Les Durance, France. RP Kramer, GJ (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM gkramer@pppl.gov FU US Department of Energy [DE-AC02-09CH11466, SC-G903402, DE-FC02-04ER54698, DE-AC05-00OR22725]; Academy of Finland [121371, 134924] FX We thank J.-W. Ahn and Oak Ridge National Laboratory for loan of the fast IR camera used in the experiments. This work was supported by the US Department of Energy under DE-AC02-09CH11466, SC-G903402, DE-FC02-04ER54698 and DE-AC05-00OR22725. The supercomputing resources of CSC - IT centre for science were utilized in the studies. This work was partially funded by the Academy of Finland projects No 121371 and 134924. The views and opinions expressed herein do not necessarily reflect those of the ITER Organization. NR 15 TC 9 Z9 9 U1 0 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD DEC PY 2013 VL 53 IS 12 AR 123018 DI 10.1088/0029-5515/53/12/123018 PG 7 WC Physics, Fluids & Plasmas SC Physics GA 263DO UT WOS:000327787000020 ER PT J AU Lazarus, EA AF Lazarus, E. A. TI An investigation of coupling of the internal kink mode to error field correction coils in tokamaks SO NUCLEAR FUSION LA English DT Article ID JOINT EUROPEAN TORUS; DIII-D TOKAMAK; SAWTOOTH COLLAPSE; SHAPED TOKAMAKS; PLASMAS; DENSITY; PERTURBATIONS; CONFINEMENT; INSTABILITY; DISCHARGES AB The coupling of the internal kink to an external m/n = 1/1 perturbation is studied for profiles that are known to result in a saturated internal kink in the limit of a cylindrical tokamak. It is found from three-dimensional equilibrium calculations that, for A approximate to 30 circular plasmas and A approximate to 3 elliptical shapes, this coupling of the boundary perturbation to the internal kink is strong; i.e., the amplitude of the m/n = 1/1 structure at q = 1 is large compared with the amplitude applied at the plasma boundary. Evidence suggests that this saturated internal kink, resulting from small field errors, is an explanation for the TEXTOR and JET measurements of q(0) remaining well below unity throughout the sawtooth cycle, as well as the distinction between sawtooth effects on the q-profile observed in TEXTOR and DIII-D. It is proposed that this excitation, which could readily be applied with error field correction coils, be explored as a mechanism for controlling sawtooth amplitudes in high-performance tokamak discharges. This result is then combined with other recent tokamak results to propose an L-mode approach to fusion in tokamaks. C1 Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Lazarus, EA (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM lazarus@fusion.gat.com FU US Department of Energy [DE-AC05-00OR22725] FX This work was supported by the US Department of Energy under DE-AC05-00OR22725. NR 40 TC 1 Z9 1 U1 0 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD DEC PY 2013 VL 53 IS 12 AR 123020 DI 10.1088/0029-5515/53/12/123020 PG 9 WC Physics, Fluids & Plasmas SC Physics GA 263DO UT WOS:000327787000022 ER PT J AU Matsunaga, G Okabayashi, M Aiba, N Boedo, JA Ferron, JR Hanson, JM Hao, GZ Heidbrink, WW Holcomb, CT In, Y Jackson, GL Liu, YQ Luce, TC McKee, GR Osborne, TH Pace, DC Shinohara, K Snyder, PB Solomon, WM Strait, EJ Turnbull, AD Van Zeeland, MA Watkins, JG Zeng, L AF Matsunaga, G. Okabayashi, M. Aiba, N. Boedo, J. A. Ferron, J. R. Hanson, J. M. Hao, G. Z. Heidbrink, W. W. Holcomb, C. T. In, Y. Jackson, G. L. Liu, Y. Q. Luce, T. C. McKee, G. R. Osborne, T. H. Pace, D. C. Shinohara, K. Snyder, P. B. Solomon, W. M. Strait, E. J. Turnbull, A. D. Van Zeeland, M. A. Watkins, J. G. Zeng, L. CA DIII-D Team JT-60 Team TI Dynamics of energetic particle driven modes and MHD modes in wall-stabilized high-beta plasmas on JT-60U and DIII-D SO NUCLEAR FUSION LA English DT Article ID TOKAMAKS AB In the wall-stabilized high-beta plasmas in JT-60U and DIII-D, interactions between energetic particle (EP) driven modes (EPdMs) and edge localized modes (ELMs) have been observed. The interaction between the EPdM and ELM are reproducibly observed. Many EP diagnostics indicate a strong correlation between the distorted waveform of the EPdM and the EP transport to the edge. The waveform distortion is composed of higher harmonics (n >= 2) and looks like a density snake near the plasma edge. According to statistical analyses, ELM triggering by the EPdMs requires a finite level of waveform distortion and pedestal recovery. ELM pacing by the EPdMs occurs when the repetition frequency of the EPdMs is higher than the natural ELM frequency. EPs transported by EPdMs are thought to contribute to change the edge stability. C1 [Matsunaga, G.; Aiba, N.; Shinohara, K.] Japan Atom Energy Agcy, Naka, Ibaraki, Japan. [Okabayashi, M.; Solomon, W. M.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Boedo, J. A.] Univ Calif San Diego, Dept Aerosp & Mech Engn, San Diego, CA 92103 USA. [Ferron, J. R.; Jackson, G. L.; Luce, T. C.; Osborne, T. H.; Pace, D. C.; Snyder, P. B.; Strait, E. J.; Turnbull, A. D.; Van Zeeland, M. A.] Gen Atom Co, San Diego, CA USA. [Hanson, J. M.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY USA. [Hao, G. Z.] Southwestern Inst Phys, Chengdu, Peoples R China. [Heidbrink, W. W.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA USA. [Holcomb, C. T.] Lawrence Livermore Natl Lab, Livermore, CA USA. [In, Y.] FAR TECH Inc, San Diego, CA USA. [Liu, Y. Q.] Euratom CCFE Fus Assoc, Culham Sci Ctr, Abingdon, Oxon, England. [McKee, G. R.] Univ Wisconsin, Dept Engn Phys, Madison, WI USA. [Watkins, J. G.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Zeng, L.] Univ Calif Los Angeles, Dept Elect Engn, Los Angeles, CA 90024 USA. [Zeng, L.] Univ Calif Los Angeles, Plasma Sci & Technol Inst, Los Angeles, CA USA. RP Matsunaga, G (reprint author), Japan Atom Energy Agcy, Naka, Ibaraki, Japan. FU US Department of Energy [DE-AC02-09CH11466, SC-G903402, DE-AC52-07NA27344, DE-FC02-04ER54698, DE-FG02-07ER54917, DE-AC04-94AL85000, DE-FG02-08ER85195]; Ministry of Education, Culture, Sports, Science, and Technology of Japan [23760818] FX This work was supported in part by the US Department of Energy under DE-AC02-09CH11466, SC-G903402, DE-AC52-07NA27344, DE-FC02-04ER54698, DE-FG02-07ER54917, DE-AC04-94AL85000 and DE-FG02-08ER85195 and a Grant-in-Aid for Young Scientists (B) from the Ministry of Education, Culture, Sports, Science, and Technology of Japan, No 23760818. We are thankful to Drs E. Fredrickson, N. Ferraro and J. de Grassie for stimulus discussions on mode distortion. NR 21 TC 0 Z9 0 U1 1 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0029-5515 EI 1741-4326 J9 NUCL FUSION JI Nucl. Fusion PD DEC PY 2013 VL 53 IS 12 AR 123022 DI 10.1088/0029-5515/53/12/123022 PG 13 WC Physics, Fluids & Plasmas SC Physics GA 263DO UT WOS:000327787000024 ER PT J AU Gibb, A Alem, N Zettl, A AF Gibb, Ashley Alem, Nasim Zettl, Alex TI Lowpressure chemical vapor deposition synthesis of hexagonal boron nitride on polycrystalline metal foils SO PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS LA English DT Article DE chemical vapor deposition; h-BN; hexagonal boron nitride ID GRAPHENE FILMS; HIGH-QUALITY; MONOLAYER; NANOTUBES; NI(111); LAYER; GROWTH; NANORIBBONS; NANOSHEETS; GRAPHITE AB The two-dimensional sp(2)-bonded material hexagonal boron nitride (h-BN) has unique electronic, thermal, mechanical, and chemical properties. It has recently found use as an ideal substrate for graphene-based electronic devices. We here describe synthesis of mono- to few-layer h-BN films using low pressure chemical vapor deposition (LPCVD) from borazine, with nickel, copper and platinum employed as catalytic substrates, and transfer of some of these films using a non-polymer method. Characterization of the films via Raman spectroscopy and transmission electron microscopy (TEM) is performed. Chemical vapor deposition synthesis of hexagonal boron nitride from borazine using metallic substrates. (C) 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim C1 [Gibb, Ashley] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Gibb, Ashley; Alem, Nasim; Zettl, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Gibb, Ashley; Alem, Nasim] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Zettl, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, 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; Zettl, Alex/O-4925-2016 OI Zettl, Alex/0000-0001-6330-136X FU Office of Energy Research, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Naval Research under MURI [N00014-09-1-1066]; Air Force Office of Scientific Research [FA9950-10-1-0451]; NSF FX This work was supported in part by the Director, Office of Energy Research, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract #DE-AC02-05CH11231 which provided for detailed TEM characterization, including that performed at the National Center for Electron Microscopy; the Office of Naval Research under MURI award N00014-09-1-1066 which provided for h-BN transfer; and the Air Force Office of Scientific Research under grant #FA9950-10-1-0451 which provided for CVD synthesis. AG acknowledges support from an NSF graduate research fellowship. NR 37 TC 6 Z9 7 U1 5 U2 68 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 0370-1972 EI 1521-3951 J9 PHYS STATUS SOLIDI B JI Phys. Status Solidi B-Basic Solid State Phys. PD DEC PY 2013 VL 250 IS 12 BP 2727 EP 2731 DI 10.1002/pssb.201300088 PG 5 WC Physics, Condensed Matter SC Physics GA 270NR UT WOS:000328325900043 ER PT J AU Aleman, B Rousseas, M Yang, YS Regan, W Crommie, M Wang, F Zettl, A AF Aleman, Benjamin Rousseas, Michael Yang, Yisheng Regan, Will Crommie, Michael Wang, Feng Zettl, Alex TI Polymer-free, low tension graphene mechanical resonators SO PHYSICA STATUS SOLIDI-RAPID RESEARCH LETTERS LA English DT Article DE graphene; NEMS; resonators; bending rigidity; polymer-free ID BENDING RIGIDITY; MEMBRANES; SHEETS; STIFFNESS AB Graphene resonators are fabricated using a polymer-free, direct transfer method onto metal reinforced holey carbon grids. The resonators are distinguished by the absence of organic residues and excellent crystallinity. The normal mode frequencies are measured using a Fabry-Perot technique; resonance curves indicate highly linear behaviour but very little built-in strain, which is consistent with device geometry examined by atomic force microscopy. We conclude that the oscillators' restoring force is due instead to graphene's intrinsic bending rigidity; our measurements indicate a value of approximately 1.0 eV, consistent with previous theoretical and experimental work. ((c) 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) C1 [Aleman, Benjamin; Rousseas, Michael; Yang, Yisheng; Regan, Will; Crommie, Michael; Wang, Feng; Zettl, Alex] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Aleman, Benjamin; Regan, Will; Crommie, Michael; Wang, Feng; Zettl, Alex] Univ Calif Berkeley, Ctr Integrated Nanomech Syst, Berkeley, CA 94720 USA. [Aleman, Benjamin; Rousseas, Michael; Regan, Will; Crommie, Michael; Wang, Feng; Zettl, Alex] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Mat Sci, Berkeley, CA 94720 USA. RP Zettl, A (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM azettl@berkeley.edu RI Zettl, Alex/O-4925-2016; wang, Feng/I-5727-2015; OI Zettl, Alex/0000-0001-6330-136X; Regan, William/0000-0003-0143-9827 FU Office of Energy Research, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Naval Research under MURI award [N00014-09-1-1066]; National Science Foundation through the Center of Integrated Nanomechanical Systems [EEC-0832819]; Siemens Center for Knowledge Interchange; UC Berkeley Anselmo John Macchi Fellowship Fund in the Physical Sciences FX This work was supported in part by the Director, Office of Energy Research, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract #DE-AC02-05CH11231 which provided for optical vibration measurements and detailed TEM characterization; the Office of Naval Research under MURI award N00014-09-1-1066 which provided for sample synthesis; and the National Science Foundation through the Center of Integrated Nanomechanical Systems under grant #EEC-0832819 which provided for AFM characterization and student support. M. Rousseas would like to thank the Siemens Center for Knowledge Interchange for their funding. B. Aleman acknowledges support from the UC Berkeley Anselmo John Macchi Fellowship Fund in the Physical Sciences. NR 14 TC 2 Z9 2 U1 2 U2 34 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1862-6254 EI 1862-6270 J9 PHYS STATUS SOLIDI-R JI Phys. Status Solidi-Rapid Res. Lett. PD DEC PY 2013 VL 7 IS 12 BP 1064 EP 1066 DI 10.1002/pssr.201300087 PG 3 WC Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Materials Science; Physics GA 277TM UT WOS:000328842200006 ER PT J AU Zelenski, AN Atoian, G Bogdanov, AA Nurushev, SB Pylaev, FS Raparia, D Runtso, MF Stephenson, E AF Zelenski, A. N. Atoian, G. Bogdanov, A. A. Nurushev, S. B. Pylaev, F. S. Raparia, D. Runtso, M. F. Stephenson, E. TI Absolute Polarimeter for the Proton-Beam Energy of 200 MeV SO PHYSICS OF ATOMIC NUCLEI LA English DT Article ID SCATTERING; C-12 AB A polarimeter is upgraded and tested in a 200-MeV polarized-proton beam at the accelerator-collider facility of the Brookhaven National Laboratory. The polarimeter is based on the elastic polarized-proton scattering on a carbon target at an angle of 16.2 degrees, in which case the analyzing power is close to unity and was measured to a very high degree of precision. It is shown that, in the energy range of 190-205 MeV, the absolute polarization can be measured to a precision better than +/- 0.5%. C1 [Zelenski, A. N.; Atoian, G.; Raparia, D.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Bogdanov, A. A.; Nurushev, S. B.; Pylaev, F. S.; Runtso, M. F.] Natl Res Nucl Univ MEPhI, Moscow 115409, Russia. [Stephenson, E.] IUCF, Bloomington, IN USA. RP Zelenski, AN (reprint author), Brookhaven Natl Lab, POB 5000, Upton, NY 11973 USA. EM mfruntso@mephi.ru FU Ministry of Education and Science of Russian Federation [14.740.11.0896] FX This work was supported in part by the Federal Target-Oriented Program Personnel (state contract no. 14.740.11.0896) of the Ministry of Education and Science of Russian Federation. NR 9 TC 0 Z9 0 U1 0 U2 4 PU MAIK NAUKA/INTERPERIODICA/SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA SN 1063-7788 EI 1562-692X J9 PHYS ATOM NUCL+ JI Phys. Atom. Nuclei PD DEC PY 2013 VL 76 IS 12 BP 1490 EP 1496 DI 10.1134/S1063778813120156 PG 7 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA 274UR UT WOS:000328632200009 ER PT J AU Weber, JM Layfield, KJ Van Essendelft, DT Mei, JS AF Weber, Justin M. Layfield, Ky J. Van Essendelft, Dirk T. Mei, Joseph S. TI Fluid bed characterization using Electrical Capacitance Volume Tomography (ECVT), compared to CPFD Software's Barracuda SO POWDER TECHNOLOGY LA English DT Article DE Fluidization; Electrical Capacitance Volume Tomography; ECVT; Computational fluid dynamics; Multiphase flow; Barracuda ID DENSE PARTICLE FLOWS; IN-CELL MODEL; MP-PIC METHOD; NEURAL-NETWORK; SOLIDS; SYSTEM; MRI AB Being able to accurately predict the performance and operation of multiphase flow systems continues to be a significant challenge. In order to continue the advancement of knowledge and to develop better models, a 10 cm diameter fluidized bed of 185 mu m glass beads was used along with an Electrical Capacitance Volume Tomography (ECVT) sensor and high speed pressure measurements. Three dimensional images of the gas-solid flow structure were obtained and analyzed as well as frequency information from the high speed pressure transducers. The experimental data was then compared to four computational models performed with CPFD Software's Barracuda code exploring different techniques to handle the perforated distributor plate. Published by Elsevier B.V. C1 [Weber, Justin M.; Layfield, Ky J.; Van Essendelft, Dirk T.; Mei, Joseph S.] US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA. RP Weber, JM (reprint author), US DOE, Natl Energy Technol Lab, 3610 Collins Ferry Rd, Morgantown, WV 26507 USA. EM justin.weber@netl.doe.gov NR 29 TC 7 Z9 7 U1 2 U2 29 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0032-5910 EI 1873-328X J9 POWDER TECHNOL JI Powder Technol. PD DEC PY 2013 VL 250 BP 138 EP 146 DI 10.1016/j.powtec.2013.10.005 PG 9 WC Engineering, Chemical SC Engineering GA 273FZ UT WOS:000328522000017 ER PT J AU Liu, DJ Evans, JW AF Liu, Da-Jiang Evans, James W. TI Realistic multisite lattice-gas modeling and KMC simulation of catalytic surface reactions: Kinetics and multiscale spatial behavior for CO-oxidation on metal (100) surfaces SO PROGRESS IN SURFACE SCIENCE LA English DT Review DE Multisite lattice-gas models; CO oxidation; DFT analysis; KMC simulation; Heterogeneous multiscale modeling ID MONTE-CARLO SIMULATIONS; DENSITY-FUNCTIONAL THEORY; ADSORBATE-ADSORBATE INTERACTIONS; SCANNING-TUNNELING-MICROSCOPY; RANDOM SEQUENTIAL ADSORPTION; ENERGY-ELECTRON DIFFRACTION; DISORDER PHASE-TRANSITIONS; REACTION-FRONT PROPAGATION; INITIO MOLECULAR-DYNAMICS; OSCILLATORY CO OXIDATION AB A realistic molecular-level description of catalytic reactions on single-crystal metal surfaces can be provided by stochastic multisite lattice-gas (msLG) models. This approach has general applicability, although in this report, we will focus on the example of CO-oxidation on the unreconstructed fcc metal (100) or M(100) surfaces of common catalyst metals M = Pd, Rh, Pt and Ir (i.e., avoiding regimes where Pt and Ir reconstruct). These models can capture the thermodynamics and kinetics of adsorbed layers for the individual reactants species, such as CO/M(100) and O/M(100), as well as the interaction and reaction between different reactant species in mixed adlayers, such as (CO + O)/M(100). The msLG models allow population of any of hollow, bridge, and top sites. This enables a more flexible and realistic description of adsorption and adlayer ordering, as well as of reaction configurations and configuration-dependent barriers. Adspecies adsorption and interaction energies, as well as barriers for various processes, constitute key model input. The choice of these energies is guided by experimental observations, as well as by extensive Density Functional Theory analysis. Model behavior is assessed via Kinetic Monte Carlo (KMC) simulation. We also address the simulation challenges and theoretical ramifications associated with very rapid diffusion and local equilibration of reactant adspecies such as CO. These msLG models are applied to describe adsorption, ordering, and temperature programmed desorption (TPD) for individual CO/M(100) and O/M(100) reactant adlayers. In addition, they are also applied to predict mixed (CO + O)/M(100) adlayer structure on the nanoscale, the complete bifurcation diagram for reactive steady-states under continuous flow conditions, temperature programmed reaction (TPR) spectra, and titration reactions for the CO-oxidation reaction. Extensive and reasonably successful comparison of model predictions is made with experimental data. Furthermore, we discuss the possible transition from traditional mean-field-type bistability and reaction kinetics for lower-pressure to multistability and enhanced fluctuation effects for moderate- or higher-pressure. Behavior in the latter regime reflects a stronger influence of adspecies interactions and also lower diffusivity in the higher-coverage mixed adlayer. We also analyze mesoscale spatiotemporal behavior including the propagation of reaction diffusion fronts between bistable reactive and inactive states, and associated nucleation-mediated transitions between these states. This behavior is controlled by complex surface mass transport processes, specifically chemical diffusion in mixed reactant adlayers for which we provide a precise theoretical formulation. The msLG models together with an appropriate treatment of chemical diffusivity enable equation-free heterogeneous coupled lattice-gas (HCLG) simulations of spatiotemporal behavior. In addition, msLG + HCLG modeling can describe coverage variations across polycrystalline catalysts surfaces, pressure variations across catalyst surfaces in microreactors, and could be incorporated into a multiphysics framework to describe mass and heat transfer limitations for high-pressure catalysis. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Liu, Da-Jiang; Evans, James W.] Iowa State Univ, USDOE, Ames Lab, Ames, IA 50011 USA. [Evans, James W.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Evans, James W.] Iowa State Univ, Dept Math, Ames, IA 50011 USA. RP Evans, JW (reprint author), Iowa State Univ, USDOE, Ames Lab, Ames, IA 50011 USA. EM evans@ameslab.gov FU Division of Chemical Sciences (Basic Energy Sciences), U.S. Department of Energy (USDOE) through the Ames Laboratory Chemical Physics and PCTC projects; USDOE by Iowa State University [DE-AC02-07CH11358] FX We thank Professors Ronald Imbihl and Patricia Thiel for valuable discussions related to CO-oxidation under well-controlled low-P conditions. We also acknowledge NERSC for providing computational resources for DFT analysis of key energetics. This work was supported by the Division of Chemical Sciences (Basic Energy Sciences), U.S. Department of Energy (USDOE) through the Ames Laboratory Chemical Physics and PCTC projects. Ames Laboratory is operated for the USDOE by Iowa State University under Contract No. DE-AC02-07CH11358. NR 273 TC 26 Z9 26 U1 13 U2 103 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0079-6816 J9 PROG SURF SCI JI Prog. Surf. Sci. PD DEC PY 2013 VL 88 IS 4 BP 393 EP 521 DI 10.1016/j.progsurf.2013.10.001 PG 129 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 275FO UT WOS:000328661900003 ER PT J AU Hooks, DE AF Hooks, Daniel E. TI Crystal Engineering in Energetic Materials SO PROPELLANTS EXPLOSIVES PYROTECHNICS LA English DT Editorial Material C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Hooks, DE (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. NR 0 TC 0 Z9 0 U1 0 U2 5 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 0721-3115 EI 1521-4087 J9 PROPELL EXPLOS PYROT JI Propellants Explos. Pyrotech. PD DEC PY 2013 VL 38 IS 6 BP 743 EP 743 DI 10.1002/prep.201380631 PG 1 WC Chemistry, Applied; Engineering, Chemical SC Chemistry; Engineering GA 271LD UT WOS:000328392500001 ER PT J AU Daily, ME Glover, BB Son, SF Groven, LJ AF Daily, Megan E. Glover, Brian B. Son, Steven F. Groven, Lori J. TI X-Band Microwave Properties and Ignition Predictions of Neat Explosives SO PROPELLANTS EXPLOSIVES PYROTECHNICS LA English DT Article DE Microwave; Complex permittivity; Explosives; Ignition ID PERMITTIVITY MEASUREMENTS AB Microwave frequency electromagnetic properties are critical for understanding and predicting the heating and ignition behavior of explosives subjected to microwave irradiation. In this work we report relative complex permittivity measurements in the X-band (8-12GHz) for 13 neat explosives measured by the circular cavity technique. This data set was then used in conjunction with COMSOL 4.3 Multiphysics((R)) finite element analysis software to design and simulate a low power (100W), high electric field X-band microwave applicator. The role of the sample holder on our ability to directly study the response of explosives to electromagnetic energy is examined and shown to be critical. Times to ignition were predicted for PETN, TATB, and HMX and indicate that for the proposed applicator and considered properties ignition may occur in less than one second exposure. These predictions show that explosives can be effectively heated in short time scales through direct microwave heating without absorptive binders or inclusions. C1 [Daily, Megan E.; Son, Steven F.; Groven, Lori J.] Purdue Univ, Sch Mech Engn, Zucrow Labs, W Lafayette, IN 47907 USA. [Glover, Brian B.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Daily, ME (reprint author), Purdue Univ, Sch Mech Engn, Zucrow Labs, 500 Allison Rd, W Lafayette, IN 47907 USA. EM lori.groven@sdsmt.edu OI Son, Steven/0000-0001-7498-2922 FU Office of Naval Research [N00014-11-1-0466] FX Funded by the Office of Naval Research under project manager Dr. Michael Shlesinger, grant No. N00014-11-1-0466 is gratefully acknowledged. NR 26 TC 5 Z9 5 U1 0 U2 5 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 0721-3115 EI 1521-4087 J9 PROPELL EXPLOS PYROT JI Propellants Explos. Pyrotech. PD DEC PY 2013 VL 38 IS 6 BP 810 EP 817 DI 10.1002/prep.201300068 PG 8 WC Chemistry, Applied; Engineering, Chemical SC Chemistry; Engineering GA 271LD UT WOS:000328392500013 ER PT J AU Mang, JT Hjelm, RP AF Mang, Joseph T. Hjelm, Rex P. TI Fractal Networks of Inter-Granular Voids in Pressed TATB SO PROPELLANTS EXPLOSIVES PYROTECHNICS LA English DT Article DE TATB; Porosity; Fractals; SANS ID ANGLE NEUTRON-SCATTERING; MULTIPLE-SCATTERING; ENERGETIC MATERIALS; EXPLOSIVES; MORPHOLOGY; PARTICLES; AEROGELS; IMPACT; AREAS AB Small-angle neutron scattering techniques were used to study the evolution of void morphology with pressed density of the insensitive high explosive, TATB. Samples were studied as a loose powder and as pressed pellets, ranging in density from approx. 1 to 1.804gcm(-3). Inter-granular voids in the loose powder were randomly arranged (non-fractal) and had a surface defined mean size of 0.66m. Pressing was found to induce a fractal network of voids with fractally rough interfaces. The surface-defined mean void size of the pressed samples was between 0.21-0.33m over the range of densities studied and was found to increase with pressed density up to 1.720gcm(-3), decreasing thereafter. The volume fractal dimension, indicative of the void arrangement, mirrored the changes in the mean void size. No systematic change in the surface fractal dimension was found. Surface area analysis allowed the average TATB grain size within the pressed samples to be quantified. An initial decrease of the mean grain size followed by an increase with pressed density suggests that the TATB grains behave in a brittle fashion at low densities and ductile at higher pressed densities. C1 [Mang, Joseph T.; Hjelm, Rex P.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Mang, JT (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM jtmang@lanl.gov NR 36 TC 7 Z9 7 U1 2 U2 11 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 0721-3115 EI 1521-4087 J9 PROPELL EXPLOS PYROT JI Propellants Explos. Pyrotech. PD DEC PY 2013 VL 38 IS 6 BP 831 EP 840 DI 10.1002/prep.201200207 PG 10 WC Chemistry, Applied; Engineering, Chemical SC Chemistry; Engineering GA 271LD UT WOS:000328392500016 ER PT J AU Assary, RS Curtiss, LA Dumesic, JA AF Assary, Rajeev S. Curtiss, Larry A. Dumesic, James A. TI Exploring Meerwein-Ponndorf-Verley Reduction Chemistry for Biomass Catalysis Using a First-Principles Approach SO ACS CATALYSIS LA English DT Article DE liquid phase catalytic hydrogenation; quantum chemical studies; free energy landscapes; activation free energy barriers; aldol reactions ID EFFECTIVE CORE POTENTIALS; TRANSPORTATION FUELS; FURFURYL ALCOHOL; LEVULINIC ACID; SN-BETA; GAMMA-VALEROLACTONE; BASIS-SETS; CONVERSION; THERMOCHEMISTRY; CELLULOSE AB Liquid phase catalytic hydrogenation of decomposition products of sugar molecules is challenging, but essential to produce platform chemicals and green chemicals from biomass. The Meerwein-Ponndorf-Verley (MPV) reduction chemistry is an excellent choice for the hydrogenation of keto compounds. The energy landscapes for the liquid phase catalytic hydrogenation of ethyl levulinate (EL) and furfural (FF) by Sn(IV) and Zr(IV) zeolite-like catalytic sites utilizing the hydrogen atoms from an isopropanol (IPA) solvent are explored using quantum chemical methods. The computed apparent activation free energy for the catalytic hydrogenation of EL by a Sn(IV) zeolite-like catalyst model site is (21.9 kcal/mol), which is close to the Al(III)-isopropoxide catalyzed (20.7 kcal/mol) EL hydrogenation indicating the similar efficiency of the Sn(IV) zeolite-like catalyst compared with the Al(III) catalyst used in the traditional MPV reactions. The catalytic efficiency of metal isopropoxides for the catalytic hydrogenation of EL is computed to be Al(III) > Sn(IV) > Zr(IV) in IPA solution, in agreement with experiment. Calculations were also performed with furfuryl alcohol as the source for hydrogen for the conversion of EL to gamma-valerolactone using the Sn(IV) catalytic site. The barrier (22.7 kcal/mol) suggests a hydrogenation using aromatic primary alcohol as a hydrogen donor and using a Sn(IV) catalyst is feasible. In terms of reaction mechanisms, an intramolecular hydride transfer through a six membered transition state was found to be the turnover controlling transition state of liquid phase catalytic hydrogenation of carbonyl compounds considered in this study. C1 [Assary, Rajeev S.; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Curtiss, Larry A.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Dumesic, James A.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. RP Assary, RS (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM assary@anl.gov; curtiss@anl.gov RI Surendran Assary, Rajeev/E-6833-2012 OI Surendran Assary, Rajeev/0000-0002-9571-3307 FU U.S. Department of Energy [DE-AC0206CH11357]; Institute for Atom-efficient Chemical Transformations (IACT), an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the U.S. Department of Energy under Contract DE-AC0206CH11357. This material is based upon work supported as part of the Institute for Atom-efficient Chemical Transformations (IACT), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences. We gratefully acknowledge the computing resources provided on "Fusion", a 320-node computing cluster operated by the Laboratory Computing Resource Center at Argonne National Laboratory. 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. This research used resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 49 TC 27 Z9 27 U1 16 U2 136 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 DEC PY 2013 VL 3 IS 12 BP 2694 EP 2704 DI 10.1021/cs400479m PG 11 WC Chemistry, Physical SC Chemistry GA 269HE UT WOS:000328231400006 ER PT J AU Kandel, K Frederickson, C Smith, EA Lee, YJ Slowing, II AF Kandel, Kapil Frederickson, Conerd Smith, Erica A. Lee, Young-Jin Slowing, Igor I. TI Bifunctional Adsorbent-Catalytic Nanoparticles for the Refining of Renewable Feedstocks SO ACS CATALYSIS LA English DT Article DE mesoporous silica nanoparticles; hydrotreatment; biorenewable feedstock; microalgae; biofuel ID HEAVY-METAL IONS; FREE FATTY-ACIDS; MESOPOROUS SILICA; STEARIC-ACID; NANNOCHLOROPSIS-OCULATA; WASTE OILS; DEOXYGENATION; BIODIESEL; DIESEL; CONVERSION AB A hybrid adsorbent-catalytic nanostructured material consisting of aminopropyl groups and nickel nanoparticles immobilized in mesoporous silica nanoparticles (AP-Ni-MSN) was employed to selectively capture free fatty acids (FFAs) and convert them into saturated hydrocarbons. The working principle of these sorbent-catalytic particles was initially tested in the hydrogenation of oleic acid. Besides providing selectivity for the capture of FFAs, the adsorbent groups also affected the selectivity of the hydrogenation reaction, shifting the chemistry from hydrocracking-based (Ni) to hydrotreating-based and improving the carbon economy of the process. This approach was ultimately evaluated by the selective sequestration of FFAs from crude microalgal oil and their subsequent conversion into liquid hydrocarbons, demonstrating the suitability of this design for the refinery of renewable feedstocks. C1 [Kandel, Kapil; Frederickson, Conerd; Lee, Young-Jin; Slowing, Igor I.] US DOE, Ames Lab, Ames, IA 50011 USA. [Kandel, Kapil; Smith, Erica A.; Lee, Young-Jin; Slowing, Igor I.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. RP Slowing, II (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA. EM islowing@iastate.edu RI Lee, Young Jin/F-2317-2011; OI Lee, Young Jin/0000-0002-2533-5371; Slowing, Igor/0000-0002-9319-8639 FU U.S. Department of Energy, Office of Basic Energy Sciences at the Ames Laboratory; U.S. Department of Energy by Iowa State University [DE-AC02-07CH11358]; U.S. Department of Energy's Summer Undergraduate Internship Program (SULI) FX This research was supported at the Ames Laboratory by the U.S. Department of Energy, Office of Basic Energy Sciences. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract no. DE-AC02-07CH11358. C.F. would like to thank U.S. Department of Energy's Summer Undergraduate Internship Program (SULI) for the support to contribute to this research. NR 53 TC 18 Z9 19 U1 2 U2 45 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 DEC PY 2013 VL 3 IS 12 BP 2750 EP 2758 DI 10.1021/cs4008039 PG 9 WC Chemistry, Physical SC Chemistry GA 269HE UT WOS:000328231400012 ER PT J AU Phivilay, SP Puretzky, AA Domen, K Wachs, IE AF Phivilay, Somphonh P. Puretzky, Alexander A. Domen, Kazunari Wachs, Israel E. TI Nature of Catalytic Active Sites Present on the Surface of Advanced Bulk Tantalum Mixed Oxide Photocatalysts SO ACS CATALYSIS LA English DT Article DE photocatalyst; NaTaO3; NiO; La2O3; spectroscopy; photocatalysis; H2O splitting ID NATAO3 PHOTOCATALYSTS; VISIBLE-LIGHT; WATER; O-2; H-2; DECOMPOSITION; STABILIZATION; LUMINESCENCE; SPECTROSCOPY; SCATTERING AB The most active photocatalyst system for water splitting under ultraviolet (UV) irradiation (270 nm) is the promoted 0.2% NiO/NaTaO3:2% La photocatalyst with an optimized photonic efficiency of 56%, but fundamental issues about the nature of the surface catalytic active sites and their involvement in the photocatalytic process still need to be clarified. This is the first study to apply cutting-edge surface spectroscopic analyses to determine the surface nature of tantalum mixed oxide photocatalysts. Surface analysis with high-resolution X-ray photoelectron spectroscopy (1-3 nm) and high-sensitivity low-energy ion scattering spectroscopy (0.3 nm) indicates that the NiO and La2O3 promoters are concentrated in the surface region of the bulk NaTaO3 phase. The NiO is concentrated on the NaTaO3 outermost surface layers, while La2O3 is distributed throughout the NaTaO3 surface region (1-3 nm). Raman and UV-vis spectroscopy revealed that the bulk molecular and electronic structures, respectively, of NaTaO3 were not modified by the addition of the La2O3 and NiO promoters, with La2O3 resulting in a slightly more ordered structure. Photoluminescence spectroscopy reveals that the addition of La2O3 and NiO produces a greater number of electron traps resulting in the suppression of the recombination of excited electrons and holes. In contrast to earlier reports, La2O3 is only a textural promoter (increasing the BET surface area by similar to 7-fold by stabilizing smaller NaTaO3 particles) and causes an 3-fold decrease in the specific photocatalytic TORs (micromoles of H-2 per square meter per hour) rate because surface La2O3 blocks exposed catalytic active NaTaO3 sites. The NiO promoter was found to be a potent electronic promoter that enhances the NaTaO3 surface-normalized TORs by a factor of similar to 10-50 and turnover frequency by a factor of similar to 10. The level of NiO promotion is the same in the absence and presence of La2O3, demonstrating that there is no promotional synergistic interaction between the NiO and La2O3 promoters. This study demonstrates the important contributions of the photocatalyst surface properties to the fundamental molecular/electronic structure-photoactivity relationships of promoted NaTaO3 photocatalysts that were previously not appreciated in the literature. C1 [Phivilay, Somphonh P.; Wachs, Israel E.] Lehigh Univ, Dept Chem Engn, Operando Mol Spect & Catalysis Lab, Bethlehem, PA 18015 USA. [Puretzky, Alexander A.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Puretzky, Alexander A.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Domen, Kazunari] Univ Tokyo, Dept Chem Syst Engn, Bunkyo Ku, Tokyo 1138656, Japan. RP Wachs, IE (reprint author), Lehigh Univ, Dept Chem Engn, Operando Mol Spect & Catalysis Lab, Bethlehem, PA 18015 USA. EM iew0@lehigh.edu RI Puretzky, Alexander/B-5567-2016 OI Puretzky, Alexander/0000-0002-9996-4429 FU U.S. Department of Energy [DOE-FG02-93ER14350]; Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy [CNMS2008-075] FX We gratefully acknowledge the financial support from U.S. Department of Energy Grant DOE-FG02-93ER14350. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is sponsored at Oak Ridge National Laboratory by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy, in conjunction with User Project CNMS2008-075. The assistance of Dr. A. Miller (Lehigh University) in obtaining and interpreting the HR-XPS and HS-LEIS data is also gratefully acknowledged. NR 37 TC 18 Z9 18 U1 5 U2 79 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 DEC PY 2013 VL 3 IS 12 BP 2920 EP 2929 DI 10.1021/cs400662m PG 10 WC Chemistry, Physical SC Chemistry GA 269HE UT WOS:000328231400030 ER PT J AU Sedai, B Diaz-Urrutia, C Baker, RT Wu, RL Silks, LA Hanson, SK AF Sedai, Baburam Diaz-Urrutia, Christian Baker, R. Tom Wu, Ruilian Silks, L. A. Pete Hanson, Susan K. TI Aerobic Oxidation of beta-1 Lignin Model Compounds with Copper and Oxovanadium Catalysts SO ACS CATALYSIS LA English DT Article DE aerobic oxidation; lignin model compounds; vanadium; copper; C-C bond cleavage ID ALCOHOL OXIDATION; AROMATIC-ALDEHYDES; VANADIUM CATALYST; MECHANISM; CLEAVAGE; CHEMICALS; DIMERS; CONVERSION; CELLULOSE; BIOMASS AB The reactivity of homogeneous oxovanadium and copper catalysts toward aerobic oxidation of phenolic and nonphenolic beta-1 lignin model compounds has been investigated. Aerobic oxidation of diastereomeric, nonphenolic beta-1 lignin models (1T, 1E) using the six-coordinate vanadium complex (HQ)(2)V-v(O)((OPr)-Pr-i) (HQ = 8-oxyquinolinate) as a precatalyst in pyridine afforded ketone (3) and dehydrated ketone (4) derived from oxidation. of the secondary alcohol. In contrast, using CuOTf/2,6-lutidine/TEMPO (OTf = trifluoromethanesulfonate, TEMPO = 2,2,6,6-tetramethyl-piperidin-1-yl-oxyl) in toluene for the same reaction afforded 3,5-dimethoxybenzaldehyde (5) and 4-methoxybenzaldehyde (6) as major products resulting from C-alpha-C-beta bond cleavage. Reactions of the corresponding phenolic lignin model compounds (2T, 2E) with 10 mol % CuOTf/2,6-lutidine/TEMPO gave ketone (9) as the major product, whereas 10 mol % (HQ)(2)V-v(O)((OPr)-Pr-i) or a stoichiometric amount of CuOTf/2,6-lutidine/TEMPO yielded 2,6-dimethoxybenzoquinone (10) as the major product, arising from cleavage of the C-aryl-C-alpha bond. Different selectivity was observed in the oxidation of 2T, 2E using the five-coordinate complex (dipic)V-v(O)((OPr)-Pr-i) (dipic = dipicolinate), with alpha,beta-unsaturated aldehyde (14) as the major product (formed from oxidation of the primary alcohol and dehydration). The key differences in chemoselectivity between the vanadium and copper catalysts in the oxidations of these phenolic and nonphenolic beta-1 lignin models are discussed. C1 [Sedai, Baburam; Diaz-Urrutia, Christian; Baker, R. Tom] Univ Ottawa, Dept Chem, Ottawa, ON K1N 6N5, Canada. [Wu, Ruilian; Silks, L. A. Pete] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. [Hanson, Susan K.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA. RP Baker, RT (reprint author), Univ Ottawa, Dept Chem, Ottawa, ON K1N 6N5, Canada. EM rbaker@uottawa.ca; skhanson@lanl.gov OI Silks, Pete/0000-0002-2993-5630 FU NSF under the CCI Center for Enabling New Technologies through Catalysis (CENTC) [CHE-1205189]; Los Alamos National Laboratory LDRD [20100160ER] FX This work was supported in part by the NSF under the CCI Center for Enabling New Technologies through Catalysis (CENTC) Phase II Renewal, CHE-1205189. R.T.B. thanks NSERC for support through the Lignoworks strategic research network and uOttawa, Canada Foundation for Innovation, and Ontario Ministry of Economic Development and Innovation for essential infrastructure. S.K.H. thanks Los Alamos National Laboratory LDRD (20100160ER) for funding. NR 57 TC 27 Z9 27 U1 12 U2 120 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 DEC PY 2013 VL 3 IS 12 BP 3111 EP 3122 DI 10.1021/cs400636k PG 12 WC Chemistry, Physical SC Chemistry GA 269HE UT WOS:000328231400053 ER PT J AU Kariuki, NN Khudhayer, WJ Karabacak, T Myers, DJ AF Kariuki, Nancy N. Khudhayer, Wisam J. Karabacak, Tansel Myers, Deborah J. TI GLAD Pt-Ni Alloy Nanorods for Oxygen Reduction Reaction SO ACS CATALYSIS LA English DT Article DE glancing angle deposition (GLAD); Pt-Ni nanorods; oxygen reduction reaction (ORR); nanostructured electrocatalysts; Pt-Ni alloy catalyst; polymer electrolyte fuel cells ID FUEL-CELL ELECTRODES; THIN-FILM; ELECTROCATALYTIC PROPERTIES; ANGLE DEPOSITION; CATALYSTS; NANOPARTICLES; DEGRADATION; STABILITY; SURFACES; ARRAYS AB Vertically aligned platinum nickel (Pt-Ni) alloy nanorod arrays were grown on glassy carbon electrodes using a magnetron sputtering glancing angle deposition (GLAD) technique. X-ray diffraction and electron microscopy results show that the as-deposited nanorods are alloys and that the alloy composition and geometric properties of Pt-Ni nanorods can be changed by controlling the GLAD deposition parameters. The GLAD Pt-Ni nanorod electrodes were investigated as potential electrocatalysts for the oxygen reduction reaction (ORR) in polymer electrolyte fuel cells (PEFCs) using cyclic voltammetry (CV) and rotating-disk electrode (RDE) techniques in aqueous perchloric acid electrolyte. The electrochemically active surface area (ECA), determined from the charge for hydrogen adsorption and desorption in the CVs, was estimated to be a factor of 3 or more larger than the geometric surface area of the nanorods. The ORR mass-specific activity of the Pt-Ni nanorods was found to be a factor of 2.3-3.5 higher than that of pure Pt nanorods of the same dimensions and increase with increasing Ni content, whereas ORR area-specific activity enhancement was only observed for the nanorods with the highest Pt content. In addition, the Pt-Ni nanorods were found to have higher stability against loss of ECA during potential cycling than Pt nanorods and conventional high-surface-area-carbon-supported Pt nanoparticles. C1 [Kariuki, Nancy N.; Myers, Deborah J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Khudhayer, Wisam J.] Univ Babylon, Dept Electrochem Engn, Babylon 51002, Iraq. [Karabacak, Tansel] Univ Arkansas, Dept Appl Sci, Little Rock, AR 72204 USA. RP Kariuki, NN (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM kariuki@anl.gov FU National Science Foundation [1159830]; U.S. Department of Energy Office of Science Laboratory [DE-AC02-06CH11357] FX This material is based upon work supported by the National Science Foundation under Grant No. 1159830. The Argonne National Laboratory authors would like to thank the Department of Energy, Office of Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office (Sunita Satyapal, Director). Post-testing energy dispersive X-ray was performed at the Electron Microscopy Center for Materials Research at Argonne. Argonne is a U.S. Department of Energy Office of Science Laboratory operated under Contract No. DE-AC02-06CH11357 by UChicago Argonne, LLC. The UALR authors would like to thank the Nanotechnology Center staff at UALR, specifically Dr. Fumiya Watanabe for his valuable support and discussions during the material characterization of our samples. NR 58 TC 19 Z9 19 U1 8 U2 89 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 DEC PY 2013 VL 3 IS 12 BP 3123 EP 3132 DI 10.1021/cs400759u PG 10 WC Chemistry, Physical SC Chemistry GA 269HE UT WOS:000328231400054 ER PT J AU Wang, LZ Macri, LM Wang, LF Ashley, MCB Cui, XQ Peng, LL Gong, XF Lawrence, JS Liu, Q Daniel, LV Pennypacker, CR Shang, ZH Storey, JWV Yang, HG Yang, J Yuan, XY York, DG Zhou, X Zhu, ZX Zhu, ZH AF Wang, Lingzhi Macri, Lucas M. Wang, Lifan Ashley, Michael C. B. Cui, Xiangqun Peng, Long-Long Gong, Xuefei Lawrence, Jon S. Liu, Qiang Daniel Luong-Van Pennypacker, Carl R. Shang, Zhaohui Storey, John W. V. Yang, Huigen Yang, Ji Yuan, Xiangyan York, Donald G. Zhou, Xu Zhu, Zhenxi Zhu, Zonghong TI PHOTOMETRY OF VARIABLE STARS FROM DOME A, ANTARCTICA: RESULTS FROM THE 2010 OBSERVING SEASON SO ASTRONOMICAL JOURNAL LA English DT Article DE site testing; stars: variables: general ID GRAVITATIONAL LENSING EXPERIMENT; SPACED DATA; ASTRONOMY; SCINTILLATION; TRANSITS; SEARCH; GIANTS; CSTAR; SITE AB We present results from a season of observations with the Chinese Small Telescope ARray, obtained over 183 days of the 2010 Antarctic winter. We carried out high-cadence time-series aperture photometry of 9125 stars with i less than or similar to 15.3 mag located in a 23 deg(2) region centered on the south celestial pole. We identified 188 variable stars, including 67 new objects relative to our 2008 observations, thanks to broader synoptic coverage, a deeper magnitude limit, and a larger field of view. We used the photometric data set to derive site statistics from Dome A. Based on two years of observations, we find that extinction due to clouds at this site is less than 0.1 and 0.4 mag during 45% and 75% of the dark time, respectively. C1 [Wang, Lingzhi; Zhu, Zonghong] Beijing Normal Univ, Dept Astron, Beijing 100875, Peoples R China. [Wang, Lingzhi; Macri, Lucas M.; Wang, Lifan] Texas A&M Univ, Dept Phys & Astronomy, Mitchell Inst Fundamental Phys & Astron, College Stn, TX 77843 USA. [Wang, Lingzhi; Wang, Lifan; Cui, Xiangqun; Peng, Long-Long; Gong, Xuefei; Liu, Qiang; Shang, Zhaohui; Yang, Huigen; Yang, Ji; Yuan, Xiangyan; Zhou, Xu; Zhu, Zhenxi; Zhu, Zonghong] Chinese Ctr Antarctic Astron, Nanjing 210008, Jiangsu, Peoples R China. [Wang, Lifan; Peng, Long-Long; Yang, Ji; Zhu, Zhenxi] Chinese Acad Sci, Purple Mt Observ, Nanjing 210008, Jiangsu, Peoples R China. [Ashley, Michael C. B.; Daniel Luong-Van; Storey, John W. V.] Univ New S Wales, Sch Phys, Sydney, NSW 2052, Australia. [Cui, Xiangqun; Gong, Xuefei; Yuan, Xiangyan] Nanjing Inst Astron Opt & Technol, Nanjing 210042, Jiangsu, Peoples R China. [Lawrence, Jon S.] Australian Astron Observ, Sydney, NSW 1710, Australia. [Wang, Lingzhi; Liu, Qiang; Zhou, Xu] Chinese Acad Sci, Natl Astron Observ China, Beijing 100012, Peoples R China. [Pennypacker, Carl R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Astrophys, Berkeley, CA 94720 USA. [Shang, Zhaohui] Tianjin Normal Univ, Tianjin 300074, Peoples R China. [Yang, Huigen] Polar Res Inst China, Shanghai 200136, Peoples R China. [York, Donald G.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [York, Donald G.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA. RP Wang, LZ (reprint author), Chinese Acad Sci, Natl Astron Observ China, Beijing 100012, Peoples R China. EM wanglingzhi@bao.ac.cn OI Macri, Lucas/0000-0002-1775-4859 FU Chinese Academy of Sciences [034031001]; National Natural Science Foundation of China [10825313, 11073005, 11303041]; Ministry of Science and Technology National Basic Science Program (Project 973) [2012CB821804]; Excellent Doctoral Dissertation of Beijing Normal University Engagement Fund; National Astronomical Observatories, Chinese Academy of Sciences; Department of Physics and Astronomy at Texas AM University; Mitchell-Heep-Munnerlyn Endowed Career Enhancement Professorship in Physics or Astronomy; Chinese PANDA International Polar Year project; NSFC-CAS joint key program [10778706]; CAS main direction program [KJCX2-YW-T08]; Chinese Polar Environment Comprehensive Investigation and Assessment Programs (CHINARE); Australian Research Council; Australian Antarctic Division FX L.W. acknowledges support by the BaiRen program of the Chinese Academy of Sciences (034031001); the National Natural Science Foundation of China under the Distinguished Young Scholar grant 10825313 and grants 11073005 and 11303041; the Ministry of Science and Technology National Basic Science Program (Project 973) under grant number 2012CB821804; the Excellent Doctoral Dissertation of Beijing Normal University Engagement Fund; and a Young Researcher Grant of the National Astronomical Observatories, Chinese Academy of Sciences.; L.M. and L.W. acknowledge support by the Department of Physics and Astronomy at Texas A&M University through faculty startup funds and the Mitchell-Heep-Munnerlyn Endowed Career Enhancement Professorship in Physics or Astronomy.; This work was supported by the Chinese PANDA International Polar Year project, NSFC-CAS joint key program through grant number 10778706, CAS main direction program through grant number KJCX2-YW-T08, and by the Chinese Polar Environment Comprehensive Investigation and Assessment Programs (CHINARE). The authors deeply appreciate the great efforts made by the 24-28th Dome A expedition teams who provided invaluable assistance to the astronomers that set up and maintained the CSTAR telescope and the PLATO system. PLATO was supported by the Australian Research Council and the Australian Antarctic Division. Iridium communications were provided by the US National Science Foundation and the US Antarctic Program. NR 44 TC 7 Z9 7 U1 0 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-6256 EI 1538-3881 J9 ASTRON J JI Astron. J. PD DEC PY 2013 VL 146 IS 6 AR 139 DI 10.1088/0004-6256/146/6/139 PG 10 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 262PC UT WOS:000327747700002 ER PT J AU Liu, JJ Tao, RZ Guo, Z Regalbuto, JR Marshall, CL Klie, RF Miller, JT Meyer, RJ AF Liu, Jingjing Tao, Runzhe Guo, Zhao Regalbuto, John R. Marshall, Christopher L. Klie, Robert F. Miller, Jeffrey T. Meyer, Randall J. TI Selective Adsorption of Manganese onto Rhodium for Optimized Mn/Rh/SiO2 Alcohol Synthesis Catalysts SO CHEMCATCHEM LA English DT Article DE alcohols; hydrogenation; manganese; rhodium; scanning probe microscopy ID SUPPORTED RH CATALYSTS; BIOMASS-DERIVED SYNGAS; COMPOSITE OXIDES; ETHANOL; HYDROGENATION; IMPREGNATION; CONVERSION; METALS; SILICA; CO AB Using supported rhodium-based catalysts to produce alcohols from syngas provides an alternative route to conventional fermentation methods. If left unpromoted, Rh catalysts have a strong selectivity towards methane. However, promotion with early transition metal elements has been shown to be effective to increase alcohol selectivity. Therefore, a key design objective is to increase the promoter-metal interaction to maximize their effectiveness. This can be achieved by the use of the strong electrostatic adsorption (SEA) method, which utilizes pH control to steer the promoter precursor (in this case MnO4-) onto Rh oxide supported on SiO2. Mn-promoted catalysts were synthesized by both SEA and traditional incipient wetness impregnation (IWI) and subsequently characterized by STEM and extended X-ray absorption fine structure methods. Using STEM-electron energy loss spectroscopy mapping, catalysts prepared by SEA were shown to have a higher degree of interaction between the promoter and the active metal. The reduction behavior of the catalysts obtained by X-ray absorption near-edge spectroscopy and temperature-programmed reduction demonstrated a minimal change in Rh if promoted by SEA. However, catalytic results for CO hydrogenation revealed that a significant improvement of ethanol selectivity is achieved if the promoter was prepared by SEA in comparison with the promoter prepared by IWI. These results suggest that intimate interaction between the promoter and the metal is a critical factor for improving selectivity to higher alcohols. C1 [Liu, Jingjing; Meyer, Randall J.] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA. [Tao, Runzhe; Guo, Zhao; Klie, Robert F.] Univ Illinois, Dept Phys, Chicago, IL 60607 USA. [Marshall, Christopher L.; Miller, Jeffrey T.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Regalbuto, John R.] Univ S Carolina, Dept Chem Engn, Columbia, SC 29208 USA. RP Meyer, RJ (reprint author), Univ Illinois, Dept Chem Engn, 810 S Clinton St, Chicago, IL 60607 USA. EM rjm@uic.edu RI liu, jingjing/K-1183-2016; Marshall, Christopher/D-1493-2015 OI Marshall, Christopher/0000-0002-1285-7648 FU National Science Foundation [CBET-1067020]; Institute for Atom-efficient Chemical Transformations (IACT); Energy Frontier Research Center; US Department of Energy; U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences [DE-AC02-06CH11357]; Department of Energy; Department of Energy and the MRCAT member institutions; UIC Research Resources Center; MRI-R2 grant from the National Science Foundation [DMR-0959470] FX J.J.L., R.J.M. and R.F.K. thank the National Science Foundation for financial support through Grant CBET-1067020. Funding for J.T.M. and C.L.M. was provided as part of the Institute for Atom-efficient Chemical Transformations (IACT), an Energy Frontier Research Center funded by the US Department of Energy. 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. We also thank Dr. Haojuan Wei, Dr. Michael Schwartz, Dr. Richard Pauls, Dr. Neil Schweitzer and Dr. Robert McCoy at Argonne National Lab for their help and advice while constructing the high pressure CO hydrogenation reactor. Support from the UIC Research Resources Center is acknowledged. The UIC JEOL JEM-ARM 200CF was supported by an MRI-R2 grant from the National Science Foundation (Grant No. DMR-0959470). We would also like to thank Dr. Theresa Feltes and Shrikant Shah for initiating the synthesis work. We would also like to thank Prof. Robert Davis at the University of Virginia for useful discussions and Heng Shou for testing our initial catalysts. NR 32 TC 13 Z9 13 U1 9 U2 67 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1867-3880 EI 1867-3899 J9 CHEMCATCHEM JI ChemCatChem PD DEC PY 2013 VL 5 IS 12 BP 3665 EP 3672 DI 10.1002/cctc.201300479 PG 8 WC Chemistry, Physical SC Chemistry GA 257YT UT WOS:000327424500034 ER PT J AU Kim, HY Liu, P AF Kim, Hyun You Liu, Ping TI Tuning the Catalytic Selectivity of Copper Using TiO2: Water-Gas Shift versus CO Oxidation SO CHEMCATCHEM LA English DT Article DE CO oxidation; copper; DFT; selectivity; titania; water-gas shift ID MINIMUM ENERGY PATHS; ELASTIC BAND METHOD; METHANOL SYNTHESIS; SADDLE-POINTS; NANOPARTICLES; SURFACES; DENSITY; (TIO2)(N); CLUSTERS; CU(111) AB As an early attempt to tune the selectivity of Cu catalysts through oxide deposition, we performed DFT calculations to study the water-gas shift (WGS) and CO oxidation reactions at the interface of Cu(111) modified by TiO2 clusters [TiO2/Cu(111)]. Pure Cu catalyzes both reactions, though the overall conversion is hindered by either H2O dissociation or O-2 dissociation. Our results show that after depositing TiO2, TiO2/Cu(111) promotes the CO oxidation reaction and suppresses the WGS reaction. The active Ti3fCu site at the TiO2/Cu(111) interface plays an essential role in tuning the selectivity. During the CO oxidation reaction, the Ti3fCu site enables the facile O-2 dissociation at the interface, which leads to the oxidation of the surface layer on Cu(111) and the formation of Cu2O. According to our calculations, the produced TiO2/Cu2O(111) interface is active toward CO oxidation, which not only binds O-2 and CO well but also enables a facile OO bond cleavage via the OOCO intermediate. During the WGS reaction, the Ti3fCu site is poisoned by CO and the rate-limiting H2O dissociation and therefore the overall WGS is hindered. The results suggest that high selectivity, one of the focuses for next generation catalysts, can be achieved by modifying the chemical properties of the interface. C1 [Kim, Hyun You; Liu, Ping] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Liu, P (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. EM pingliu3@bnl.gov FU US Department of Energy's Office of Science [DE-AC02-98CH10886] FX This work was performed at Brookhaven National Laboratory (BNL) under a contract (no. DE-AC02-98CH10886) with the US Department of Energy's Office of Science. The calculations were performed by using resources at the BNL Center for Functional Nanomaterials. NR 44 TC 4 Z9 4 U1 4 U2 57 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1867-3880 EI 1867-3899 J9 CHEMCATCHEM JI ChemCatChem PD DEC PY 2013 VL 5 IS 12 BP 3673 EP 3679 DI 10.1002/cctc.201300449 PG 7 WC Chemistry, Physical SC Chemistry GA 257YT UT WOS:000327424500035 ER PT J AU Peela, NR Zheng, WQ Lee, IC Karim, AM Vlachos, DG AF Peela, Nageswara Rao Zheng, Weiqing Lee, Ivan C. Karim, Ayman M. Vlachos, Dionisios G. TI Core-Shell Nanocatalyst Design by Combining High-Throughput Experiments and First-Principles Simulations SO CHEMCATCHEM LA English DT Article DE alloys; computational chemistry; density functional calculations; high-throughput experiments; oxidation ID TOTAL-ENERGY CALCULATIONS; EVANS-POLANYI RELATION; WAVE BASIS-SET; HETEROGENEOUS CATALYSIS; METAL-SURFACES; 1ST PRINCIPLES; BIMETALLIC CATALYSTS; AMMONIA-SYNTHESIS; IN-SITU; OXIDATION AB Despite significant research efforts, designing bimetallic catalysts rationally remains a challenging task. Herein, we combine the strengths of high-throughput experiments and DFT calculations synergistically to design new core-shell bimetallic catalysts. The total oxidation of propane is used as a probe, proof-of-concept reaction. The methodology is successful in designing three bimetallic catalysts. Of these catalysts, AgPd is cheaper, more active than the existing most active single-metal catalyst (Pt), and stable under the reaction conditions. Extended X-ray absorption fine structure characterization confirms the formation of a bimetallic alloy. This study provides a path forward for designing bimetallic catalysts rationally for vapor phase metal-catalyzed reactions. C1 [Peela, Nageswara Rao; Zheng, Weiqing; Vlachos, Dionisios G.] Univ Delaware, Catalysis Ctr Energy Innovat, Dept Chem & Biomol Engn, Newark, DE 19716 USA. [Lee, Ivan C.] US Army, Res Lab, Sensors & Electron Devices Directorate, Adelphi, MD 20783 USA. [Karim, Ayman M.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. RP Vlachos, DG (reprint author), Univ Delaware, Catalysis Ctr Energy Innovat, Dept Chem & Biomol Engn, Newark, DE 19716 USA. EM vlachos@udel.edu RI Peela, Nageswara/L-4895-2013; Karim, Ayman/G-6176-2012; Zheng, Weiqing/C-8620-2014; OI Karim, Ayman/0000-0001-7449-542X; Vlachos, Dionisios/0000-0002-6795-8403 FU Army Research Laboratory; DFT [W911NF-10-2-0047]; Catalysis Center for Energy Innovation; Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001004]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-FG02-05ER15688]; Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL) FX N.R.P., I.C.L., and D.G.V. were sponsored by the Army Research Laboratory for their catalyst synthesis and characterization, kinetic experiments, and DFT under the Cooperative Agreement Number W911NF-10-2-0047. The views and conclusions contained herein are those of the authors and should not be interpreted as representing the official policies, either expressed or implied, of the Army Research Laboratory or the U.S. government. The U.S. government is authorized to reproduce and distribute reprints for government purposes notwithstanding any copyright notation hereon. The microscopy study was conducted by W.Z. and was supported by the Catalysis Center for Energy Innovation, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under award no. DE-SC0001004. The EXAFS study was performed by A.M.K. at the National Synchrotron Light Source, Brookhaven National Laboratory, and was supported by the U.S. Department of Energy, Office of Basic Energy Sciences (grant no. DE-FG02-05ER15688). The research described herein was supported, in part, by the Chemical Imaging Initiative at Pacific Northwest National Laboratory (PNNL). It was performed under the Laboratory Directed Research and Development Program at PNNL, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. NR 61 TC 2 Z9 2 U1 2 U2 47 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1867-3880 EI 1867-3899 J9 CHEMCATCHEM JI ChemCatChem PD DEC PY 2013 VL 5 IS 12 BP 3712 EP 3718 DI 10.1002/cctc.201300553 PG 7 WC Chemistry, Physical SC Chemistry GA 257YT UT WOS:000327424500039 ER PT J AU Lin, F Cojocaru, B Chou, CL Cadigan, CA Ji, YZ Nordlund, D Weng, TC Zheng, ZF Parvulescu, VI Richards, RM AF Lin, Feng Cojocaru, Bogdan Chou, Chia-Ling Cadigan, Christopher A. Ji, Yazhou Nordlund, Dennis Weng, Tsu-Chien Zheng, Zhifeng Parvulescu, Vasile I. Richards, Ryan M. TI Photocatalytic Activity and Selectivity of ZnO Materials in the Decomposition of Organic Compounds SO CHEMCATCHEM LA English DT Article DE doping; lithium; photochemistry; surface chemistry; zinc ID SINGLE-CRYSTALLINE ZNO; RAMAN-SCATTERING; QUANTUM DOTS; OXIDE; PHOTOLUMINESCENCE; PERFORMANCE; NANOSTRUCTURES; NANOCRYSTALS; SPECTROSCOPY; SITES AB ZnO and Li-doped ZnO photocatalysts were prepared by using a solvothermal method, aided by a supercritical drying technique. The structure and morphology of the photocatalysts were investigated by using SEM, X-ray diffraction (XRD), UV/Vis and Raman spectroscopy. The photocatalytic activity and selectivity were investigated in the aqueous-phase photodegradation of methylene blue and phenol as model reactions. Herein, it is reported for the first time that Li doping can lead to significant deactivation of the photocatalytic activity (i.e., decreased oxidization capability) of ZnO materials. The distribution of intermediate products (i.e., selectivity) was also significantly modified in the decomposition of phenol catalyzed by Li-doped ZnO compared to that catalyzed by ZnO. Photoluminescence (PL) and soft X-ray absorption spectroscopy (XAS) studies suggested that dopant-induced surface-defect states acted as electron-hole combination centers and changed the adsorbate/surface binding, thus causing the deactivation of photocatalytic activity and altering the photocatalytic selectivity in Li-doped ZnO materials. C1 [Lin, Feng; Chou, Chia-Ling; Cadigan, Christopher A.; Ji, Yazhou; Zheng, Zhifeng; Richards, Ryan M.] Colorado Sch Mines, Dept Chem & Geochem Mat Sci, Golden, CO 80401 USA. [Cojocaru, Bogdan; Parvulescu, Vasile I.] Univ Bucharest, Fac Chem, Dept Organ Chem Biochem & Catalysis, Bucharest 030016, Romania. [Nordlund, Dennis; Weng, Tsu-Chien] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Zheng, Zhifeng] Southwest Forestry Univ, Coll Mat Engn, Kunming 650224, Peoples R China. RP Lin, F (reprint author), Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. EM flin@lbl.gov; vasile.parvulescu@g.unibuc.ro; rrichard@mines.edu RI Richards, Ryan/B-3513-2008; Cojocaru, Bogdan/A-8250-2012; Nordlund, Dennis/A-8902-2008; Parvulescu, Vasile/A-9117-2011 OI Cojocaru, Bogdan/0000-0002-2019-4370; Nordlund, Dennis/0000-0001-9524-6908; NR 38 TC 8 Z9 8 U1 2 U2 36 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1867-3880 EI 1867-3899 J9 CHEMCATCHEM JI ChemCatChem PD DEC PY 2013 VL 5 IS 12 BP 3841 EP 3846 DI 10.1002/cctc.201300440 PG 6 WC Chemistry, Physical SC Chemistry GA 257YT UT WOS:000327424500055 ER PT J AU Yeager, MP Du, WX Bishop, B Sullivan, M Xu, WQ Su, D Senanayake, SD Hanson, J Teng, XW AF Yeager, Matthew P. Du, Wenxin Bishop, Brendan Sullivan, Matthew Xu, Wenqian Su, Dong Senanayake, Sanjaya D. Hanson, Jonathan Teng, Xiaowei TI Storage of Potassium Ions in Layered Vanadium Pentoxide Nanofiber Electrodes for Aqueous Pseudocapacitors SO CHEMSUSCHEM LA English DT Article DE potassium storage; pseudocapacitors; redox chemistry; vanadium oxide; x-ray diffraction ID ELECTROCHEMICAL CAPACITORS; NANOWIRE COMPOSITES; LITHIUM BATTERIES; ENERGY-STORAGE; SUPERCAPACITORS; CARBON; PERFORMANCE; OXIDES; V2O5 C1 [Yeager, Matthew P.; Du, Wenxin; Bishop, Brendan; Sullivan, Matthew; Teng, Xiaowei] Univ New Hampshire, Dept Chem Engn, Durham, NH 03824 USA. [Xu, Wenqian; Senanayake, Sanjaya D.; Hanson, Jonathan] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Teng, XW (reprint author), Univ New Hampshire, Dept Chem Engn, Durham, NH 03824 USA. EM xw.teng@unh.edu RI Du, Wenxin/P-9195-2014; Senanayake, Sanjaya/D-4769-2009; Su, Dong/A-8233-2013 OI Senanayake, Sanjaya/0000-0003-3991-4232; Su, Dong/0000-0002-1921-6683 FU DOE Early Career Award; U.S. Department of Energy (DOE), Office of Basic Energy Sciences [DE-AC02-98CH10886] FX This work is supported by the DOE Early Career Award (XT). Research carried out at the Brookhaven National Laboratory is supported by the U.S. Department of Energy (DOE), Office of Basic Energy Sciences (DE-AC02-98CH10886). NR 39 TC 4 Z9 4 U1 10 U2 95 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1864-5631 EI 1864-564X J9 CHEMSUSCHEM JI ChemSusChem PD DEC PY 2013 VL 6 IS 12 BP 2231 EP 2235 DI 10.1002/cssc.201300480 PG 5 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA 269CO UT WOS:000328218400005 PM 24124048 ER PT J AU Lorbeer, C Mudring, AV AF Lorbeer, Chantal Mudring, Anja-Verena TI Ionic Liquid-Assisted Route to Nanocrystalline Single-Phase Phosphors for White Light-Emitting Diodes SO CHEMSUSCHEM LA English DT Article DE fluorides; ionic liquids; light-emitting diodes; nanoparticles; white emitter ID LUMINESCENCE; BEHAVIOR; LEDS; TEMPERATURE; CONVERSION; SIZE AB White light-emitting diodes represent the future generation of domestic and public lighting, substituting the currently favored (compact) fluorescent lamps. Research on improving the performance and costs leads to a focus on processing constraints. The optimization of the grain size is judged to be an important tool for minimizing the necessary amount of (expensive rare-earth containing) phosphors. Using only one type of phosphor that emits white light instead of a mixture of three phosphors (one for blue, green, and red, respectively) will significantly improve the characteristics of future light-emitting diodes. Small, 6-8nm-sized particles emit intense white light observable by the naked eye. The emission color has been studied by varying the dopant ion concentrations as well as the excitation wavelengths, yielding white light close to standard daylight. C1 [Lorbeer, Chantal; Mudring, Anja-Verena] Ruhr Univ Bochum, D-44801 Bochum, Germany. [Lorbeer, Chantal; Mudring, Anja-Verena] Iowa State Univ, Ames Lab, Crit Mat Inst, Ames, IA USA. [Lorbeer, Chantal; Mudring, Anja-Verena] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA USA. RP Mudring, AV (reprint author), Ruhr Univ Bochum, Univ Str 150, D-44801 Bochum, Germany. EM anja.mudring@rub.de RI Mudring, Anja/C-4739-2014 OI Mudring, Anja/0000-0002-2800-1684 FU European Research Council through an ERC Starting Grant ("EMIL") [200475]; Fonds der Chemischen Industrie through a Dozentenstipendium as well as a Doktorandenstipendium FX A.V.M. would like to acknowledge support from the European Research Council through an ERC Starting Grant ("EMIL", contract no. 200475), the Fonds der Chemischen Industrie through a Dozentenstipendium as well as a Doktorandenstipendium for C.L.. Prof.Dr. E. Zych is acknowledged for data collection on the TEM. NR 35 TC 6 Z9 6 U1 2 U2 35 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1864-5631 EI 1864-564X J9 CHEMSUSCHEM JI ChemSusChem PD DEC PY 2013 VL 6 IS 12 BP 2382 EP 2387 DI 10.1002/cssc.201200915 PG 6 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY SC Chemistry; Science & Technology - Other Topics GA 269CO UT WOS:000328218400026 PM 24203865 ER PT J AU Duarte, C Van den Wymelenberg, K Rieger, C AF Duarte, Carlos Van den Wymelenberg, Kevin Rieger, Craig TI Revealing occupancy patterns in an office building through the use of occupancy sensor data SO ENERGY AND BUILDINGS LA English DT Article DE Occupancy patterns; Office building; Energy simulation; Data mining ID DEMAND-CONTROLLED VENTILATION; SIMULATION; BEHAVIOR; STRATEGY; SYSTEMS AB Energy simulation programs like DOE-2 and EnergyPlus are tools that have been proven to aid with energy calculations to predict energy use in buildings. Some inputs to energy simulation models are relatively easy to find, including building size, orientation, construction materials, and HVAC system size and type. Others vary with time (e.g. weather and occupancy) and some can be a challenge to estimate in order to create an accurate simulation. In this paper, the analysis of occupancy sensor data for a large commercial, multi-tenant office building is presented. It details occupancy diversity factors for private offices and summarizes the same for open offices, hallways, conference rooms, break rooms, and restrooms in order to better inform energy simulation parameters. Long-term data were collected allowing results to be presented to show variations of occupancy diversity factors in private offices for time of day, day of the week, holidays, and month of the year. The diversity factors presented differ as much as 46% from those currently published in ASHRAE 90.1 2004 energy cost method guidelines, a document referenced by energy modelers regarding occupancy diversity factors for simulations. This may result in misleading simulation results and may introduce inefficiencies in the final equipment and systems design. (C) 2013 Elsevier B.V. All rights reserved. C1 [Duarte, Carlos; Van den Wymelenberg, Kevin] Univ Idaho, Coll Arts & Architecture, Integrated Design Lab, Boise, ID 83702 USA. [Rieger, Craig] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Duarte, C (reprint author), Univ Idaho, Coll Arts & Architecture, Integrated Design Lab, 306 S 6th St, Boise, ID 83702 USA. EM duar3288@vandals.uidaho.edu; kevinv@uidaho.edu; craig.rieger@inl.gov RI Duarte Roa, Carlos/J-6630-2016 OI Duarte Roa, Carlos/0000-0002-5129-2969 FU U.S. Department of Energy [DE-AC07-05ID14517] FX Work supported by the U.S. Department of Energy under DOE Idaho Operations Office Contract DE-AC07-05ID14517. NR 40 TC 37 Z9 37 U1 2 U2 18 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 DEC PY 2013 VL 67 BP 587 EP 595 DI 10.1016/j.enbuild.2013.08.062 PG 9 WC Construction & Building Technology; Energy & Fuels; Engineering, Civil SC Construction & Building Technology; Energy & Fuels; Engineering GA 267JN UT WOS:000328094000060 ER PT J AU Elgowainy, A Rousseau, A Wang, M Ruth, M Andress, D Ward, J Joseck, F Nguyen, T Das, S AF Elgowainy, Amgad Rousseau, Aymeric Wang, Michael Ruth, Mark Andress, Dave Ward, Jake Joseck, Fred Tien Nguyen Das, Sujit TI Cost of ownership and well-to-wheels carbon advanced light-duty vehicle technologies SO ENERGY FOR SUSTAINABLE DEVELOPMENT LA English DT Article DE Advanced vehicle technologies; Alternative fuel pathways; Greenhouse gas; Fuel economy of light-duty vehicle; Well-to-wheels; Cost of ownership AB The use of alternative fuels and advanced light-duty vehicle (LDV) technologies is gaining momentum worldwide in order to reduce petroleum consumption and greenhouse gas emissions. The US. Department of Energy (DOE) has developed technical and cost targets at the component level for several advanced LDV technologies such as plug-in hybrid, battery electric, and fuel cell electric vehicles as well as cost targets for low-carbon fuels. DOE, Argonne National Laboratory (Argonne), and the National Renewable Energy Laboratory (NREL) recently updated their analysis of well-to-wheels (WW) greenhouse gases (GHG) emissions, petroleum use, and the cost of ownership of vehicle technologies that have the potential to significantly reduce GHG emissions and petroleum consumption. A comprehensive assessment of how these alternative fuels and vehicle technologies options could cost-effectively meet the future carbon emissions and oil consumption targets has been conducted. This paper estimates the ownership cost and the potential reduction of WTW carbon emissions and oil consumption associated with alternative fuels and advanced LDV technologies. Efficient LDVs and low-carbon fuels can contribute to a substantial reduction in GHG emissions from the current 200-230 g/km for typical compact (small family) size diesel and gasoline vehicles. With RD&D success, the ownership costs of various advanced powertrains deployed in the 2035 time frame will likely converge, thus enhancing the probability of their market penetration. To attain market success, it is necessary that public and private sectors coordinate RD&D investments and incentive programs aiming at both reducing the cost of advanced vehicle technologies and establishing required fuel infrastructures. International Energy Initiative. Published by Elsevier Inc. C1 [Elgowainy, Amgad; Rousseau, Aymeric; Wang, Michael] Argonne Natl Lab, Argonne, IL 60439 USA. [Ruth, Mark] Natl Renewable Energy Lab, Golden, CO USA. [Andress, Dave] David Andress & Associates, Kensington, MD USA. [Ward, Jake; Joseck, Fred; Tien Nguyen] US DOE, Washington, DC 20585 USA. [Das, Sujit] Oak Ridge Natl Lab, Knoxville, TN USA. RP Das, S (reprint author), Oak Ridge Natl Lab, Knoxville, TN USA. EM dass@ornl.gov NR 22 TC 14 Z9 15 U1 0 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0973-0826 J9 ENERGY SUSTAIN DEV JI Energy Sustain Dev. PD DEC PY 2013 VL 17 IS 6 BP 626 EP 641 DI 10.1016/j.esd.2013.09.001 PG 16 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA 270HR UT WOS:000328310000008 ER PT J AU Cha, JH Kim, ES Lee, KS Kang, JW Kang, JW Kim, KS AF Cha, Jong-Ho Kim, Eun Sung Lee, Ki Sun Kang, Jeong Won Kang, Jeong Won Kim, Ki-Sub TI Phase Equilibria and Dissociation Enthalpies of Tri-n-butylphosphine Oxide Semiclathrate Hydrates Incorporated with CH4, CO2, and H-2 SO JOURNAL OF CHEMICAL AND ENGINEERING DATA LA English DT Article ID CLATHRATE HYDRATE; HYDROGEN; FLUORIDE; BROMIDE; NITROGEN; GAS AB We investigated the phase equilibrium boundary of tri-n-butylphosphine oxide (TBPO) semiclathrate hydrates incorporated with CH4, CO2, and H-2. TBPO aqueous solutions with a molality (m) of (1.61 and 1.98) mol.kg(-1) were used for hydrate formation, which corresponded to the clathrate structures of TBPO. 34.5H(2)O and 28H(2)O, respectively. The phase boundary at both concentrations was shifted to the promotion region represented by lower pressures and higher temperatures, compared to each simple gas hydrate. In particular, TBPO + CO2 double hydrate presented mild hydrate stabilization conditions of <1 MPa at (280 to 285) K. Additionally, the dissociation enthalpy (Delta H-d) calculated from the phase boundary curves for the TBPO + CO2 double hydrates was almost the same as that for tetra-n-butylammonium bromide (TBAB) + CO2 double hydrate (219.5 kJ.mol(-1) for m = 1.61 mol.kg(-1) and 211.6 kj.mol(-1) for m = 1.98 mol.kg(-1)). These results demonstrate that the TBPO + CO2 double hydrate could be used as refrigerants for storage and transportation. C1 [Cha, Jong-Ho] US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA. [Kim, Eun Sung; Lee, Ki Sun; Kim, Ki-Sub] Korea Natl Univ Transportat, Dept Chem & Biol Engn, Chungju 380702, Chungbuk, South Korea. [Kang, Jeong Won] Korea Univ, Dept Chem & Biol Engn, Seoul 136713, South Korea. [Kang, Jeong Won] Korea Natl Univ Transportat, Grad Sch Transportat, Dept Transportat Syst Engn, Uiwang Si 437763, Gyeonggi Do, South Korea. RP Kang, JW (reprint author), Korea Natl Univ Transportat, Grad Sch Transportat, Dept Transportat Syst Engn, Uiwang Si 437763, Gyeonggi Do, South Korea. EM jwkang@ut.ac.kr; kks1114@ut.ac.kr FU Industrial Strategic Technology Development Program of Korea Evaluation Institute of Industrial Technology funded by the Ministry of Trade, Industry & Energy (MI, Korea) [10045068] FX This work was supported by the Industrial Strategic Technology Development Program (No. 10045068, Development of flow assurance and organic acid/calcium removal process for the production of offshore opportunity crude) of Korea Evaluation Institute of Industrial Technology funded by the Ministry of Trade, Industry & Energy (MI, Korea). NR 20 TC 4 Z9 4 U1 3 U2 30 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 DEC PY 2013 VL 58 IS 12 BP 3494 EP 3498 DI 10.1021/je400773k PG 5 WC Thermodynamics; Chemistry, Multidisciplinary; Engineering, Chemical SC Thermodynamics; Chemistry; Engineering GA 273IS UT WOS:000328529100025 ER PT J AU Garashchuk, S Jakowski, J Wang, L Sumpter, BG AF Garashchuk, Sophya Jakowski, Jacek Wang, Lei Sumpter, Bobby G. TI Quantum Trajectory-Electronic Structure Approach for Exploring Nuclear Effects in the Dynamics of Nanomaterials SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID ZERO-POINT ENERGY; DENSITY-FUNCTIONAL THEORY; MOLECULAR-DYNAMICS; BOHMIAN TRAJECTORIES; MECHANICAL METHODS; MIXING QUANTUM; MONTE-CARLO; MANY-BODY; GRAPHENE; CARBON AB A massively parallel, direct quantum molecular dynamics method is described. The method combines a quantum trajectory (QT) representation of the nuclear wave function discretized into an ensemble of trajectories with an electronic structure (ES) description of electrons, namely using the density functional tight binding (DFTB) theory. Quantum nuclear effects are included into the dynamics of the nuclei via quantum corrections to the classical forces. To reduce computational cost and increase numerical accuracy, the quantum corrections to dynamics resulting from localization of the nuclear wave function are computed approximately and included into selected degrees of freedom representing light particles where the quantum effects are expected to be the most pronounced. A massively parallel implementation, based on the message passing interface allows for efficient simulations of ensembles of thousands of trajectories at once. The QTES-DFTB dynamics approach is employed to study the role of quantum nuclear effects on the interaction of hydrogen with a model graphene sheet, revealing that neglect of nuclear effects can lead to an overestimation of adsorption. C1 [Garashchuk, Sophya; Wang, Lei] Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA. [Jakowski, Jacek] Univ Tennessee, Natl Inst Computat Sci, Oak Ridge, TN 37831 USA. [Sumpter, Bobby G.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Sumpter, Bobby G.] Oak Ridge Natl Lab, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. RP Garashchuk, S (reprint author), Univ S Carolina, Dept Chem & Biochem, Columbia, SC 29208 USA. EM garashchuk@sc.edu; jjakowsk@utk.edu RI Sumpter, Bobby/C-9459-2013; OI Sumpter, Bobby/0000-0001-6341-0355; Jakowski, Jacek/0000-0003-4906-3574; Garashchuk, Sophya/0000-0003-2452-7379 FU National Science Foundation [CHE-1056188, ARRA-NSF-EPS-0919436, CHE-1048629]; Center for Nanophase Materials Sciences; Scientific User Facilities Division, office of Basic Energy Sciences, U.S. Department of Energy (DOE); Mathematical Multifaceted Integrated Centers within the Applied Mathematics activity of the U.S. DOE Advanced Scientific Computing Research program; American Chemical Society FX Acknowledgment is made to the donors of the American Chemical Society Petroleum Research Fund for partial support of this research. This material is based upon work partially supported by the National Science Foundation under Grants No. CHE-1056188 (S.G.) and ARRA-NSF-EPS-0919436 (J.J.). B.G.S. acknowledges support from 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 (DOE). Some mathematical aspects of the work were supported by the Mathematical Multifaceted Integrated Centers within the Applied Mathematics activity of the U.S. DOE Advanced Scientific Computing Research program. XSEDE allocation TG-DMR110037 time on Kraken at the National Institute for Computational Sciences and use of USC HPC cluster funded by the National Science Foundation under Grant No. CHE-1048629 are also acknowledged. NR 84 TC 13 Z9 13 U1 4 U2 43 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 DEC PY 2013 VL 9 IS 12 BP 5221 EP 5235 DI 10.1021/ct4006147 PG 15 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 272CI UT WOS:000328437500003 PM 26592262 ER PT J AU Isele-Holder, RE Mitchell, W Hammond, JR Kohlmeyer, A Ismail, AE AF Isele-Holder, Rolf E. Mitchell, Wayne Hammond, Jeff R. Kohlmeyer, Axel Ismail, Ahmed E. TI Reconsidering Dispersion Potentials: Reduced Cutoffs in Mesh-Based Ewald Solvers Can Be Faster Than Truncation SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID MOLECULAR-DYNAMICS SIMULATION; LIQUID-VAPOR INTERFACE; BORN REPULSIVE PARAMETERS; LONG-RANGE CORRECTIONS; SURFACE-TENSION; FORCE-FIELD; N-ALKANES; COMPUTER-SIMULATION; COMBINING RULES; ORGANIC LIQUIDS AB Long-range dispersion interactions have a critical influence on physical quantities in simulations of inhomogeneous systems. However, the perceived computational overhead of long-range solvers has until recently discouraged their implementation in molecular dynamics packages. Here, we demonstrate that reducing the cutoff radius for local interactions in the recently introduced particle-particle particle-mesh (PPPM) method for dispersion [Isele-Holder et al., J. Chem. Phys., 2012, 137, 174107] can actually often be faster than truncating dispersion interactions. In addition, because all long-range dispersion interactions are incorporated, physical inaccuracies that arise from truncating the potential can be avoided. Simulations using PPPM or other mesh Ewald solvers for dispersion can provide results more accurately and more efficiently than simulations that truncate dispersion interactions. The use of mesh-based approaches for dispersion is now a viable alternative for all simulations containing dispersion interactions and not merely those where inhomogeneities were motivating factors for their use. We provide a set of parameters for the dispersion PPPM method using either ik or analytic differentiation that we recommend for future use and demonstrate increased simulation efficiency by using the long-range dispersion solver in a series of performance tests on massively parallel computers. C1 [Isele-Holder, Rolf E.; Mitchell, Wayne; Ismail, Ahmed E.] Rhein Westfal TH Aachen, Aachener Verfahrenstech Mol Simulat & Transformat, D-52062 Aachen, Germany. [Isele-Holder, Rolf E.; Mitchell, Wayne; Ismail, Ahmed E.] Rhein Westfal TH Aachen, AICES Grad Sch, D-52062 Aachen, Germany. [Mitchell, Wayne] Loyola Univ, New Orleans, LA 70118 USA. [Hammond, Jeff R.] Argonne Natl Lab, Leadership Comp Facil, Argonne, IL 60439 USA. [Kohlmeyer, Axel] Abdus Salaam Int Ctr Theoret Phys, I-34151 Trieste, Italy. RP Isele-Holder, RE (reprint author), Rhein Westfal TH Aachen, Aachener Verfahrenstech Mol Simulat & Transformat, Schinkelstr 2, D-52062 Aachen, Germany. EM isele@aices.rwth-aachen.de; aei@alum.mit.edu RI Hammond, Jeff/G-8607-2013 OI Hammond, Jeff/0000-0003-3181-8190 FU Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]; Gauss Centre for Supercomputing/Leibniz Supercomputing Centre [PR89KA]; Deutsche Forschungsgemeinschaft (German Research Foundation) [GSC 111] FX The authors thank Fabian Key for assistance in setting up some of the pilot simulations used in this paper, Steve Plimpton and Paul Crozier for support in integrating the PPPM for dispersion into the main LAMMPS release, and Pieter in 't Veld and David Cerutti for helpful discussions before starting this project. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357. Computer resources for this project have also been provided by the Gauss Centre for Supercomputing/Leibniz Supercomputing Centre under Grant No. PR89KA. Financial support for REI from the Deutsche Forschungsgemeinschaft (German Research Foundation) through Grant No. GSC 111 is gratefully acknowledged. NR 62 TC 18 Z9 18 U1 0 U2 14 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 DEC PY 2013 VL 9 IS 12 BP 5412 EP 5420 DI 10.1021/ct4004614 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 272CI UT WOS:000328437500022 PM 26592279 ER PT J AU Lopes, PEM Huang, J Shim, J Luo, Y Li, H Roux, B MacKerell, AD AF Lopes, Pedro E. M. Huang, Jing Shim, Jihyun Luo, Yun Li, Hui Roux, Benoit MacKerell, Alexander D., Jr. TI Polarizable Force Field for Peptides and Proteins Based on the Classical Drude Oscillator SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; PANCREATIC TRYPSIN-INHIBITOR; INITIO QUANTUM-CHEMISTRY; REPLICA-EXCHANGE METHOD; BETA-HAIRPIN FORMATION; N-15 NMR RELAXATION; COLD-SHOCK PROTEIN; LIGAND-BINDING; FLUCTUATING CHARGE; POTENTIAL FUNCTIONS AB Presented is a polarizable force field based on a classical Drude oscillator framework, currently implemented in the programs CHARMM and NAMD, for modeling and molecular dynamics (MD) simulation studies of peptides and proteins. Building upon parameters for model compounds representative of the functional groups in proteins, the development of the force field focused on the optimization of the parameters for the polypeptide backbone and the connectivity between the backbone and side chains. Optimization of the backbone electrostatic parameters targeted quantum mechanical conformational energies, interactions with water, molecular dipole moments and polarizabilities, and experimental condensed phase data for short polypeptides such as (Ala)(5). Additional optimization of the backbone phi, psi conformational preferences included adjustments of the tabulated two-dimensional spline function through the CMAP term. Validation of the model included simulations of a collection of peptides and proteins. This first generation polarizable model is shown to maintain the folded state of the studied systems on the 100 ns time scale in explicit solvent MD simulations. The Drude model typically yields larger RMS differences as compared to the additive CHARMM36 force field (C36) and shows additional flexibility as compared to the additive model. Comparison with NMR chemical shift data shows a small degradation of the polarizable model with respect to the additive, though the level of agreement may be considered satisfactory. However, the polarizable model shows improvement for the residues with significantly underestimated S-2 order parameters in the additive model. Analysis of dipole moments associated with the peptide backbone and tryptophan side chains show the Drude model to have considerably larger values than those present in C36, with the dipole moments of the peptide backbone enhanced to a greater extent in sheets versus helices and the dipoles of individual moieties observed to undergo large variations during the MD simulations. Although there are still some limitations, the presented model, termed Drude-2013, is anticipated to yield a molecular picture of peptide and protein structure and function that will be of increased physical validity and internal consistency in a computationally accessible fashion. C1 [Lopes, Pedro E. M.; Huang, Jing; Shim, Jihyun; MacKerell, Alexander D., Jr.] Univ Maryland, Sch Pharm, Dept Pharmaceut Sci, Baltimore, MD 21201 USA. [Luo, Yun; Li, Hui; Roux, Benoit] Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA. [Luo, Yun] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA. RP Roux, B (reprint author), Univ Chicago, Dept Biochem & Mol Biol, 920 E 58th St, Chicago, IL 60637 USA. EM roux@uchicago.edu; alex@outerbanks.umaryland.edu RI Huang, Jing/G-5320-2011; Marques Lopes, pedro/A-8547-2009; OI Huang, Jing/0000-0001-9639-2907; Marques Lopes, pedro/0000-0002-7383-7886; MacKerell, Alex/0000-0001-8287-6804 FU NIH [GM072558]; National Science Foundation [OCI-1053575]; Swiss National Science Foundation Fellowship [PBBSP2_144301]; Office of Science of the U.S. Department of Energy [DE-AC02-06CH11357]; University of Maryland Computer-Aided Drug Design Center and the Extreme Science and Engineering Discovery Environment (XSEDE); Argonne Leadership Computing Facility (ALCF) at Argonne National Laboratory FX Financial support from the NIH (GM072558) and computational support from the University of Maryland Computer-Aided Drug Design Center and the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number OCI-1053575, are acknowledged. J.H. is supported by a Swiss National Science Foundation Fellowship (PBBSP2_144301). Y.L. was supported by an Early Science Project Fellowship from the Argonne Leadership Computing Facility (ALCF) at Argonne National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357. A special thanks to Jim Phillips, David Hardy, Klaus Schulten, Wei Jiang, and Lei Huang for their efforts in implementing the Drude model in NAMD, which was critical for this work, and to all the members of the Roux and MacKerell groups who contributed to the development of the Drude model over the years. NR 139 TC 107 Z9 108 U1 9 U2 84 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 DEC PY 2013 VL 9 IS 12 BP 5430 EP 5449 DI 10.1021/ct400781b PG 20 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 272CI UT WOS:000328437500024 PM 24459460 ER PT J AU Silverstein, DW Govind, N van Dam, HJJ Jensen, L AF Silverstein, Daniel W. Govind, Niranjan van Dam, Hubertus J. J. Jensen, Lasse TI Simulating One-Photon Absorption and Resonance Raman Scattering Spectra Using Analytical Excited State Energy Gradients within Time-Dependent Density Functional Theory SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID HARMONIC VIBRATIONAL FREQUENCIES; TAMM-DANCOFF APPROXIMATION; CHARGE-TRANSFER COMPLEX; RHODAMINE 6G; EXCITATION-ENERGIES; REORGANIZATION ENERGIES; 2-PHOTON ABSORPTION; ELECTRON-TRANSFER; SEMICLASSICAL DYNAMICS; GEOMETRIC DERIVATIVES AB A parallel implementation of analytical time-dependent density functional theory gradients is presented for the quantum chemistry program NWChem. The implementation is based on the Lagrangian approach developed by Furche and Ahlrichs. To validate our implementation, we first calculate the Stokes shifts for a range of organic dye molecules using a diverse set of exchange-correlation functionals (traditional density functionals, global hybrids, and range-separated hybrids) followed by simulations of the one-photon absorption and resonance Raman scattering spectrum of the phenoxyl radical, the well-studied dye molecule rhodamine 6G, and a molecular host-guest complex (TTF subset of CBPQT(4+)). The study of organic dye molecules illustrates that B3LYP and CAM-B3LYP generally give the best agreement with experimentally determined Stokes shifts unless the excited state is a charge transfer state. Absorption, resonance Raman, and fluorescence simulations for the phenoxyl radical indicate that explicit solvation may be required for accurate characterization. For the host-guest complex and rhodamine 6G, it is demonstrated that absorption spectra can be simulated in good agreement with experimental data for most exchange-correlation functionals. However, because one-photon absorption spectra generally lack well-resolved vibrational features, resonance Raman simulations are necessary to evaluate the accuracy of the exchange-correlation functional for describing a potential energy surface. C1 [Silverstein, Daniel W.; Jensen, Lasse] Penn State Univ, Dept Chem, University Pk, PA 16802 USA. [Govind, Niranjan; van Dam, Hubertus J. J.] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA. RP Govind, N (reprint author), Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, 902 Battelle Blvd, Richland, WA 99352 USA. EM niri.govind@pnl.gov; jensen@chem.psu.edu RI Jensen, Lasse/B-5132-2008; OI van Dam, Hubertus Johannes Jacobus/0000-0002-0876-3294 FU U.S. Department of Energy, Office of Biological and Environmental Research; Battelle Memorial Institute [DE-AC06-76RLO-1830]; U.S. National Science Foundation [CHE-0955689]; U.S. Department of Energy, Office of Basic Energy Sciences of the SciDAC program [DESC0008666] FX The authors thank Jon Camden (University of Tennessee, Knoxville) for the SERS spectra of rhodamine 6G and Amar Flood (Indiana University) for the OPA and RRS spectra of the TTF subset of CBPQT4+ host guest complex. A portion of the work was performed using EMSL, a national scientific user facility sponsored by the U.S. Department of Energy, Office of Biological and Environmental Research, and located at the Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by the Battelle Memorial Institute under Contract DE-AC06-76RLO-1830. D.W.S. and L.J. acknowledge support from the U.S. National Science Foundation under Grant Number CHE-0955689. N.G. acknowledges support from the U.S. Department of Energy, Office of Basic Energy Sciences, under Grant No. DESC0008666 of the SciDAC program. NR 132 TC 14 Z9 14 U1 2 U2 35 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 DEC PY 2013 VL 9 IS 12 BP 5490 EP 5503 DI 10.1021/ct4007772 PG 14 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 272CI UT WOS:000328437500029 PM 26592284 ER PT J AU Cioce, CR McLaughlin, K Belof, JL Space, B AF Cioce, Christian R. McLaughlin, Keith Belof, Jonathan L. Space, Brian TI A Polarizable and Transferable PHAST N-2 Potential for Use in Materials Simulation SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID DIPOLE INTERACTION-MODEL; METAL-ORGANIC MATERIALS; CARBON-DIOXIDE; HIGH-PRESSURE; QUADRUPOLE-MOMENTS; 1ST PRINCIPLES; ENERGY SURFACE; SOLID NITROGEN; BASIS-SETS; CO2 AB A polarizable and transferable intermolecular potential energy function, potentials with high accuracy, speed, and transferability (PHAST), has been developed from first principles for molecular nitrogen to be used in the modeling of heterogeneous processes such as materials sorption and separations. A five-site (van der Waals and point charge) anisotropic model, that includes many-body polarization, is proposed. It is parametrized to reproduce high-level electronic structure calculations (CCSD(T) using Dunning-type basis sets extrapolated to the CBS limit) for a representative set of dimer potential energy curves. Thus it provides a relatively simple yet robust and broadly applicable representation of nitrogen. Two versions are developed, differing by the type of mixing rules applied to unlike Lennard-Jones potential sites. It is shown that the Waldman-Hagler mixing rules are more accurate than Lorentz-Berthelot. The resulting potentials are demonstrated to be effective in modeling neat nitrogen but are designed to also be useful in modeling N-2 interactions in a large array of environments such as metal organic frameworks and zeolites and at interfaces. In such settings, capturing anisotropic forces and interactions with (open and coordinated) metals and charged/polar environments is essential. In developing the potential, it was found that adding a seemingly redundant dimer orientation, slip-parallel(s), improved the transferability of the potential energy surface (PES). Notably, one of the solid phases of nitrogen was not as accurately represented energetically without including S in the representative set. Liquid simulations, however, were unaffected and worked equally well for both potentials. This suggests that accounting for a wide variety of configurations is critical in designing a potential that is intended for use in heterogeneous environments where many orientations, including those not commonly explored in the bulk, are possible. Testing and validation of the potential are achieved via simulations of a thermal distribution of trimer geometries compared to analogous high level electronic structure calculations and molecular simulations of bulk pressure density isotherms across the vapor, supercritical, and liquid phases. Crystal lattice parameters and energetics of the alpha-N-2 and gamma-N-2 solid phases are also evaluated and determined to be in good agreement with experiment. Thus the proposed potential is shown to be efficacious for gas, liquid, and solid use, representing both disordered and ordered configurations. C1 [Cioce, Christian R.; McLaughlin, Keith; Space, Brian] Univ S Florida, Dept Chem, Tampa, FL 33620 USA. [Belof, Jonathan L.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Cioce, CR (reprint author), Univ S Florida, Dept Chem, 4202 E Fowler Ave,CHE205, Tampa, FL 33620 USA. EM ccioce@mail.usf.edu RI Cioce, Christian/E-2875-2013 FU National Science Foundation [CHE-1152362]; NSF [CHE-0722887] FX Financial support from the National Science Foundation (grant no. CHE-1152362) is gratefully acknowledged. Computations were performed on the following XSEDE resources (TG-DMR090028): PSC Blacklight, TACC Ranger, and SDSC Trestles. Local computations were performed at the USF Research Computing Center, where NSF-funded computational resources (under grant no. CHE-0722887) were greatly appreciated. The authors would also like to thank A. Erba for our communications and his willingness to share data. NR 71 TC 5 Z9 5 U1 2 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 DEC PY 2013 VL 9 IS 12 BP 5550 EP 5557 DI 10.1021/ct400526a PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 272CI UT WOS:000328437500034 PM 26592288 ER PT J AU French, WR Pervaje, AK Santos, AP Iacovella, CR Cummings, PT AF French, William R. Pervaje, Amulya K. Santos, Andrew P. Iacovella, Christopher R. Cummings, Peter T. TI Probing the Statistical Validity of the Ductile-to-Brittle Transition in Metallic Nanowires Using GPU Computing SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID GRAPHICS PROCESSING UNITS; MOLECULAR-TRANSPORT JUNCTIONS; GOLD NANOWIRES; ATOMISTIC SIMULATIONS; DYNAMICS SIMULATIONS; CONDUCTANCE; MECHANISM; STRENGTH; STRESS; ATOMS AB We perform a large-scale statistical analysis (>2000 independent simulations) of the elongation and rupture of gold nanowires, probing the validity and scope of the recently proposed ductile-to-brittle transition that occurs with increasing nanowire length [Wu et al. Nano Lett. 2012, 12, 910-914]. To facilitate a high-throughput simulation approach, we implement the second-moment approximation to the tight-binding (TB-SMA) potential within HOOMD-Blue, a molecular dynamics package which runs on massively parallel graphics processing units (GPUs). In a statistical sense, we find that the nanowires obey the ductile-to-brittle model quite well; however, we observe several unexpected features from the simulations that build on our understanding of the ductile-to-brittle transition. First, occasional failure behavior is observed that qualitatively differs from that predicted by the model prediction; this is attributed to stochastic thermal motion of the Au atoms and occurs at temperatures as low as 10 K. In addition, we also find that the ductile-to-brittle model, which was developed using classical dislocation theory, holds for nanowires as small as 3 nm in diameter. Finally, we demonstrate that the nanowire critical length is higher at 298 K relative to 10 K, a result that is not predicted by the ductile-to-brittle model. These results offer practical design strategies for adjusting nanowire failure and structure and also demonstrate that GPU computing is an excellent tool for studies requiring a large number of independent trajectories in order to fully characterize a system's behavior. C1 [French, William R.; Pervaje, Amulya K.; Iacovella, Christopher R.; Cummings, Peter T.] Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37235 USA. [Santos, Andrew P.] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA. [Cummings, Peter T.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA. RP Cummings, PT (reprint author), Vanderbilt Univ, Dept Chem & Biomol Engn, 221 Kirkland Hall, Nashville, TN 37235 USA. EM peter.cummings@vanderbilt.edu RI Iacovella, Christopher/D-2050-2011; OI Santos, Andrew/0000-0002-9878-9892 FU U.S. Department of Education for a Graduate Assistance in Areas of National Need (GAANN) Fellowship [P200A090323]; U.S. Department of Energy [DEFG0203ER46096]; Vanderbilt Undergraduate Summer Research Program (VUSRP) fellowship; Research Experiences for Undergraduates (REU) Fellowship from the National Science Foundation (NSF) [DMR-1005023]; NSF [CBET-1028374]; National Institute for Computational Sciences [UT-TNEDU014]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX W.R.F. acknowledges support from the U.S. Department of Education for a Graduate Assistance in Areas of National Need (GAANN) Fellowship under grant number P200A090323, as well as the U.S. Department of Energy under grant number DEFG0203ER46096. A.K.P. received support from a Vanderbilt Undergraduate Summer Research Program (VUSRP) fellowship. A.P.S. received support through a Research Experiences for Undergraduates (REU) Fellowship from the National Science Foundation (NSF) under grant number DMR-1005023. C.R.I. and P.T.C. acknowledge support from NSF through grant CBET-1028374. This work was supported by computational resources at the National Institute for Computational Sciences, Project-ID UT-TNEDU014,46 and also National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 49 TC 5 Z9 5 U1 1 U2 20 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 DEC PY 2013 VL 9 IS 12 BP 5558 EP 5566 DI 10.1021/ct400885z PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 272CI UT WOS:000328437500035 PM 26592289 ER PT J AU Michaelides, M Anderson, SAR Ananth, M Smirnov, D Thanos, PK Neumaier, JF Wang, GJ Volkow, ND Hurd, YL AF Michaelides, Michael Anderson, Sarah Ann R. Ananth, Mala Smirnov, Denis Thanos, Panayotis K. Neumaier, John F. Wang, Gene-Jack Volkow, Nora D. Hurd, Yasmin L. TI Whole-brain circuit dissection in free-moving animals reveals cell-specific mesocorticolimbic networks SO JOURNAL OF CLINICAL INVESTIGATION LA English DT Article ID STRIATOPALLIDAL NEURONS; RAT-BRAIN; PET; NORMALIZATION; ORGANIZATION; INHIBITION; MODULATION; TEMPLATE; PATHWAYS; F-18-FDG AB The ability to map the functional connectivity of discrete cell types in the intact mammalian brain during behavior is crucial for advancing our understanding of brain function in normal and disease states. We combined designer receptor exclusively activated by designer drug (DREADD) technology and behavioral imaging with mu PET and [F-18]fluorodeoxyglucose (FDG) to generate whole-brain metabolic maps of cell-specific functional circuits during the awake, freely moving state. We have termed this approach DREADD-assisted metabolic mapping (DREAMM) and documented its ability in rats to map whole-brain functional anatomy. We applied this strategy to evaluating changes in the brain associated with inhibition of prodynorphin-expressing (Pdyn-expressing) and of proenkephalin-expressing (Penk-expressing) medium spiny neurons (MSNs) of the nucleus accumbens shell (NAcSh), which have been implicated in neuropsychiatric disorders. DREAMM revealed discrete behavioral manifestations and concurrent engagement of distinct corticolimbic networks associated with dysregulation of Pdyn and Penk in MSNs of the NAcSh. Furthermore, distinct neuronal networks were recruited in awake versus anesthetized conditions. These data demonstrate that DREAMM is a highly sensitive, molecular, high-resolution quantitative imaging approach. C1 [Michaelides, Michael; Anderson, Sarah Ann R.; Wang, Gene-Jack; Hurd, Yasmin L.] Icahn Sch Med Mt Sinai, Dept Psychiat, Friedman Brain Inst, New York, NY 10029 USA. [Michaelides, Michael; Anderson, Sarah Ann R.; Hurd, Yasmin L.] Icahn Sch Med Mt Sinai, Dept Neurosci, Friedman Brain Inst, New York, NY 10029 USA. [Ananth, Mala; Thanos, Panayotis K.; Wang, Gene-Jack] Brookhaven Natl Lab, Dept Biosci, Upton, NY 11973 USA. [Smirnov, Denis; Neumaier, John F.] Univ Washington, Seattle, WA 98195 USA. [Thanos, Panayotis K.; Volkow, Nora D.] NIAAA, Lab Neuroimaging, Bethesda, MD USA. [Hurd, Yasmin L.] James J Peters VA Med Ctr, New York, NY USA. RP Hurd, YL (reprint author), Icahn Sch Med Mt Sinai, Hess Ctr Sci & Med, 10th Floor Room 105,1470 Madison Ave, New York, NY 10029 USA. EM yasmin.hurd@mssm.edu FU National Institute on Alcohol Abuse and Alcoholism (NIAAA) [AA11034, AA07574, AA07611]; National Institute on Drug Abuse (NIDA) [DA015446, DA023214, DA030359]; NIDA Postdoctoral Training Program at MSSM [DA007135] FX This work was supported by the National Institute on Alcohol Abuse and Alcoholism (NIAAA) (AA11034, AA07574, and AA07611) and the National Institute on Drug Abuse (NIDA) (DA015446, DA023214, and DA030359). M. Michaelides was supported by the NIDA Postdoctoral Training Program at MSSM (DA007135). The authors thank the Mount Sinai Microscopy Shared Resource Facility and the microPET Facility (Wade Koba, Linda Jelicks) at the Albert Einstein College of Medicine of Yeshiva University. NR 30 TC 19 Z9 19 U1 2 U2 8 PU AMER SOC CLINICAL INVESTIGATION INC PI ANN ARBOR PA 35 RESEARCH DR, STE 300, ANN ARBOR, MI 48103 USA SN 0021-9738 EI 1558-8238 J9 J CLIN INVEST JI J. Clin. Invest. PD DEC PY 2013 VL 123 IS 12 BP 5342 EP 5350 DI 10.1172/JCI72117 PG 9 WC Medicine, Research & Experimental SC Research & Experimental Medicine GA 263RQ UT WOS:000327826100037 PM 24231358 ER PT J AU Price, RW Peterson, J Fuchs, D Angel, TE Zetterberg, H Hagberg, L Spudich, S Smith, RD Jacobs, JM Brown, JN Gisslen, M AF Price, Richard W. Peterson, Julia Fuchs, Dietmar Angel, Thomas E. Zetterberg, Henrik Hagberg, Lars Spudich, Serena Smith, Richard D. Jacobs, Jon M. Brown, Joseph N. Gisslen, Magnus TI Approach to Cerebrospinal Fluid (CSF) Biomarker Discovery and Evaluation in HIV Infection SO JOURNAL OF NEUROIMMUNE PHARMACOLOGY LA English DT Review DE HIV; Cerebrospinal fluid; CSF; Nervous system; Biomarkers; Neopterin; Neurofilament; Proteomics; Inflammation ID AIDS DEMENTIA COMPLEX; ACTIVE ANTIRETROVIRAL THERAPY; VIRUS-ASSOCIATED DEMENTIA; NEUROFILAMENT PROTEIN NFL; SYSTEM IMMUNE ACTIVATION; PLASMA VIRAL LOAD; NEUROCOGNITIVE DISORDERS; ZIDOVUDINE TREATMENT; MARKERS; DISEASE AB Central nervous system (CNS) infection is a nearly universal facet of systemic HIV infection that varies in character and neurological consequences. While clinical staging and neuropsychological test performance have been helpful in evaluating patients, cerebrospinal fluid (CSF) biomarkers present a valuable and objective approach to more accurate diagnosis, assessment of treatment effects and understanding of evolving pathobiology. We review some lessons from our recent experience with CSF biomarker studies. We have used two approaches to biomarker analysis: targeted, hypothesis-driven and non-targeted exploratory discovery methods. We illustrate the first with data from a cross-sectional study of defined subject groups across the spectrum of systemic and CNS disease progression and the second with a longitudinal study of the CSF proteome in subjects initiating antiretroviral treatment. Both approaches can be useful and, indeed, complementary. The first is helpful in assessing known or hypothesized biomarkers while the second can identify novel biomarkers and point to broad interactions in pathogenesis. Common to both is the need for well-defined samples and subjects that span a spectrum of biological activity and biomarker concentrations. Previously-defined guide biomarkers of CNS infection, inflammation and neural injury are useful in categorizing samples for analysis and providing critical biological context for biomarker discovery studies. CSF biomarkers represent an underutilized but valuable approach to understanding the interactions of HIV and the CNS and to more objective diagnosis and assessment of disease activity. Both hypothesis-based and discovery methods can be useful in advancing the definition and use of these biomarkers. C1 [Price, Richard W.; Peterson, Julia] Univ Calif San Francisco, San Francisco Gen Hosp, Dept Neurol, San Francisco, CA 94110 USA. [Fuchs, Dietmar] Med Univ Innsbruck, Div Biol Chem, A-6020 Innsbruck, Austria. [Angel, Thomas E.; Smith, Richard D.; Jacobs, Jon M.; Brown, Joseph N.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA USA. [Zetterberg, Henrik] Univ Gothenburg, Sahlgrenska Acad, Dept Psychiat & Neurochem, Inst Neurosci & Physiol, Gothenburg, Sweden. [Zetterberg, Henrik] Inst Neurol, London WC1N 3BG, England. [Hagberg, Lars; Gisslen, Magnus] Univ Gothenburg, Sahlgrenska Acad, Dept Infect Dis, Gothenburg, Sweden. [Spudich, Serena] Yale Univ, New Haven, CT USA. RP Price, RW (reprint author), Univ Calif San Francisco, San Francisco Gen Hosp, Dept Neurol, Bldg 1 Room 101,Potrero Ave,Box 0870 1001, San Francisco, CA 94110 USA. EM rwprice@sfgh.ucsf.edu RI Smith, Richard/J-3664-2012 OI Smith, Richard/0000-0002-2381-2349 FU National Institutes of Health [P01 DA026134, R01 MH62701, R21MH096619, R01 MH081772, RR18522, R024131, P30 AI027763] FX Our work related to this review was supported by National Institutes of Health grants P01 DA026134, R01 MH62701, R21MH096619, R01 MH081772, RR18522 and R024131 and P30 AI027763. NR 76 TC 17 Z9 17 U1 0 U2 5 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1557-1890 EI 1557-1904 J9 J NEUROIMMUNE PHARM JI J. Neuroimmune Pharm. PD DEC PY 2013 VL 8 IS 5 BP 1147 EP 1158 DI 10.1007/s11481-013-9491-3 PG 12 WC Neurosciences; Pharmacology & Pharmacy SC Neurosciences & Neurology; Pharmacology & Pharmacy GA 272XI UT WOS:000328496000013 PM 23943280 ER PT J AU Liu, XW Hengel, S Wu, S Tolic, N Pasa-Tolic, L Pevzner, PA AF Liu, Xiaowen Hengel, Shawna Wu, Si Tolic, Nikola Pasa-Tolic, Ljiljana Pevzner, Pavel A. TI Identification of Ultramodified Proteins Using Top-Down Tandem Mass Spectra SO JOURNAL OF PROTEOME RESEARCH LA English DT Article DE post-translational modifications; top-down mass spectrometry; algorithm ID DATABASE SEARCH; POSTTRANSLATIONAL MODIFICATIONS; SPECTROMETRY; PEPTIDES; PROTEOMICS; SYSTEM AB Post-translational modifications (PTMs) play an important role in various biological processes through changing protein structure and function. Some ultramodified proteins (like histones) have multiple PTMs forming PTM patterns that define the functionality of a protein. While bottom-up mass spectrometry (MS) has been successful in identifying individual PTMs within short peptides, it is unable to identify PTM patterns spreading along entire proteins in a coordinated fashion. In contrast, top-down MS analyzes intact proteins and reveals PTM patterns along the entire proteins. However, while recent advances in instrumentation have made top-down MS accessible to many laboratories, most computational tools for top-down MS focus on proteins with few PTMs and are unable to identify complex PTM patterns. We propose a new algorithm, MS-Align-E, that identifies both expected and unexpected PTMs in ultramodified proteins. We demonstrate that MS-Align-E identifies many proteoforms of histone H4 and benchmark it against the currently accepted software tools. C1 [Liu, Xiaowen] Indiana Univ Purdue Univ, Dept BioHlth Informat, Indianapolis, IN 46202 USA. [Liu, Xiaowen] Indiana Univ Sch Med, Ctr Computat Biol & Bioinformat, Indianapolis, IN 46202 USA. [Hengel, Shawna; Wu, Si; Tolic, Nikola; Pasa-Tolic, Ljiljana] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Pevzner, Pavel A.] Univ Calif San Diego, Dept Comp Sci & Engn, La Jolla, CA 92093 USA. RP Liu, XW (reprint author), Indiana Univ Purdue Univ, Dept BioHlth Informat, 719 Indiana Ave, Indianapolis, IN 46202 USA. EM xwliu@iupui.edu FU National Institutes of Health [P-41-RR024851]; Indiana University-Purdue University Indianapolis; DOE [DE-AC05-76RLO1830] FX This work was supported by National Institutes of Health Grant P-41-RR024851 and a startup fund provided by Indiana University-Purdue University Indianapolis. Portions of this work were performed in the William R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a DOE BER national scientific user facility located on the campus of PNNL in Richland, Washington. PNNL is a multiprogram national laboratory operated by Battelle for the DOE under Contract DE-AC05-76RLO1830. We thank Dr. David Stenoien for providing the core histone mixtures. NR 28 TC 12 Z9 13 U1 1 U2 26 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1535-3893 EI 1535-3907 J9 J PROTEOME RES JI J. Proteome Res. PD DEC PY 2013 VL 12 IS 12 BP 5830 EP 5838 DI 10.1021/pr400849y PG 9 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA 269HD UT WOS:000328231300042 PM 24188097 ER PT J AU Olson, IC Blonsky, AZ Tamura, N Kunz, M Pokroy, B Romao, CP White, MA Gilbert, PUPA AF Olson, Ian C. Blonsky, Adam Z. Tamura, Nobumichi Kunz, Martin Pokroy, Boaz Romao, Carl P. White, Mary Anne Gilbert, Pupa U. P. A. TI Crystal nucleation and near-epitaxial growth in nacre SO JOURNAL OF STRUCTURAL BIOLOGY LA English DT Article DE Biomineral; Mollusca; Tablet; Aragonite; Bridge tilting; Epitaxy; Epitaxial; Low-angle grain boundary; Mesocrystal; PIC-mapping; XANES; PEEM; Micro-X-ray; Diffraction ID RAY-ABSORPTION SPECTROSCOPY; ORGANIC MATRIX; CALCIUM-CARBONATE; SHELL FORMATION; MOLLUSK SHELLS; FLAT PEARLS; BIOLOGICAL-MATERIALS; ELECTRON-MICROSCOPY; BIOGENIC ARAGONITE; SELF-ORGANIZATION AB Nacre is the iridescent inner lining of many mollusk shells, with a unique lamellar structure at the sub-micron scale, and remarkable resistance to fracture. Despite extensive studies, nacre formation mechanisms remain incompletely understood. Here we present 20-nm, 2 degrees-resolution polarization-dependent imaging contrast (PIC) images of shells from 15 mollusk species, mapping nacre tablets and their orientation patterns. These data show where new crystal orientations appear and how similar orientations propagate as nacre grows. In all shells we found stacks of co-oriented aragonite (CaCO3) tablets arranged into vertical columns or staggered diagonally. Near the nacre-prismatic (NP) boundary highly disordered spherulitic aragonite is nucleated. Overgrowing nacre tablet crystals are most frequently co-oriented with the underlying aragonite spherulites, or with another tablet. Away from the NP-boundary all tablets are nearly co-oriented in all species, with crystal lattice tilting, abrupt or gradual, always observed and always small (plus or minus 10). Therefore aragonite crystal growth in nacre is near-epitaxial. Based on these data, we propose that there is one mineral bridge per tablet, and that "bridge tilting" may occur without fracturing the bridge, hence providing the seed from which the next tablet grows near-epitaxially. (C) 2013 Elsevier Inc. All rights reserved. C1 [Olson, Ian C.; Blonsky, Adam Z.; Gilbert, Pupa U. P. A.] Univ Wisconsin, Dept Phys, Madison, WI 53706 USA. [Tamura, Nobumichi; Kunz, Martin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Pokroy, Boaz] Technion Israel Inst Technol, Dept Mat Sci & Engn, IL-32000 Haifa, Israel. [Pokroy, Boaz] Technion Israel Inst Technol, Russell Berrie Nanotechnol Inst, IL-32000 Haifa, Israel. [Romao, Carl P.; White, Mary Anne] Dalhousie Univ, Dept Chem, Halifax, NS B3H 4R2, Canada. [Romao, Carl P.; White, Mary Anne] Dalhousie Univ, Inst Mat Res, Halifax, NS B3H 4R2, Canada. [Gilbert, Pupa U. P. A.] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA. RP Gilbert, PUPA (reprint author), Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. EM pupa@physics.wisc.edu RI White, Mary Anne/B-6479-2009; Gilbert, Pupa/A-6299-2010; OI Gilbert, Pupa/0000-0002-0139-2099; Romao, Carl/0000-0002-5519-2519 FU NSF [DMR-1105167]; DOE [DE-FG02-07ER15899, DE-AC02-05CH11231]; NSERC FX We thank Sabine Gross for providing the Lc and Pg shells, and Lisie Kitchel for the identification of these species. We thank Steve Weiner for the Hp shell, collected by Heinz Lowenstam, and identified by David Lindberg. We thank ALS beamline scientists Andreas Scholl and Anthony Young for their technical support during the PEEM-3 experiments, and Richard Celestre for sample preparation. We thank Fabio Nudelman, Steve Weiner, and Amir Berman for reading the manuscript and suggesting improvements, and Lia Addadi for discussion. This work was supported by NSF Award DMR-1105167 and DOE Award DE-FG02-07ER15899 to PU-PAG and by NSERC grants to M.A.W. The experiments were performed at the Berkeley Advanced Light Source, supported by DOE under contract DE-AC02-05CH11231. NR 82 TC 14 Z9 14 U1 4 U2 65 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1047-8477 EI 1095-8657 J9 J STRUCT BIOL JI J. Struct. Biol. PD DEC PY 2013 VL 184 IS 3 BP 454 EP 463 DI 10.1016/j.jsb.2013.10.002 PG 10 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA 274FA UT WOS:000328591000009 PM 24121160 ER PT J AU Muthiah, P Boyle, TJ Sigmund, W AF Muthiah, Palanikkumaran Boyle, Timothy J. Sigmund, Wolfgang TI Thermally Induced, Rapid Wettability Switching of Electrospun Blended Polystyrene/Poly(N-Isopropylacrylamide) Nanofiber Mats SO MACROMOLECULAR MATERIALS AND ENGINEERING LA English DT Article DE electrospinning; fibers; rapid response; smart wettability; stimuli-sensitive polymers ID MACROPOROUS POLY(N-ISOPROPYLACRYLAMIDE) HYDROGELS; N-ISOPROPYLACRYLAMIDE HYDROGELS; VOLUME PHASE-TRANSITION; FAST-RESPONSE; DYNAMIC PROPERTIES; KINETICS; GELS; BEHAVIOR; FIBERS; FILMS AB The response time (to change from maximum to minimum contact angleCA for a drop of water) on the electrospun poly(N-isoporpylacrylamide) (PNIPA)/polystyrene (PS) fiber mats of 380, 990, and 1500nm diameter fibers was found to be 4-5s; whereas, on the 16 mu m diameter fiber it was more than five times slower. While the reported switching times were limited by the experimental design, they are in the micro- to millisecond for fiber diameters ranging between 100 and 500nm, in theory. The temperature-dependent-switch in CA values is attributed to the hydrogen bonding capability of PNIPA with water. The closer to superhydrophobic CA values at 65 degrees C was successfully described by the Cassie-Baxter (CB) state equation. The superhydrophilicity at RT was explained by hydrogen bonding as well as capillary forces provided by the fiber mat. The variations in the larger fibers' changes are attributed to lower surface area with reduced capillary driving forces for droplet spread. C1 [Muthiah, Palanikkumaran; Sigmund, Wolfgang] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Boyle, Timothy J.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. [Sigmund, Wolfgang] Hanyang Univ, WCU Dept Energy Engn, Seoul 133791, South Korea. RP Muthiah, P (reprint author), Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. EM pk_m80@yahoo.com; wsigm@mse.ufl.edu FU Laboratory Directed Research and Development (LDRD); National Institute for Nano Engineering (NINE) program at Sandia National Laboratories; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the Laboratory Directed Research and Development (LDRD) and the National Institute for Nano Engineering (NINE) program at Sandia National Laboratories. 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 40 TC 2 Z9 3 U1 2 U2 39 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1438-7492 EI 1439-2054 J9 MACROMOL MATER ENG JI Macromol. Mater. Eng. PD DEC PY 2013 VL 298 IS 12 BP 1251 EP 1258 DI 10.1002/mame.201200411 PG 8 WC Materials Science, Multidisciplinary; Polymer Science SC Materials Science; Polymer Science GA 272HQ UT WOS:000328451400001 ER PT J AU Cao, Q Chumbley, LS AF Cao, Q. Chumbley, L. S. TI Characterization of second-phase plates in a Gd5Ge3 intermetallic compound SO MICROSCOPY LA English DT Article DE rare-earth intermetallics; microstructure; scanning electron microscopy; transmission electron microscopy; energy dispersive spectrometer ID PHASE-DIAGRAM; TEMPERATURE; ALLOYS; SYSTEM; GD-5(SIXGE1-X)(4); SILICON; IDENTIFICATION; TRANSITION; GD5SI2GE2; BEHAVIOR AB Rare-earth compounds based on the stoichiometry R-5(SixGe1-x)(4) (R = rare-earth elements) exhibit many unusual features, including possessing R-5(SixGe(1-x))(3) thin plates which always precipitate from the matrix despite efforts to suppress their formation. In an effort to better understand the unique relationship between these two intermetallic alloy systems, the bulk microstructure of the compound Gd5Ge3 was examined using scanning (SEM) and transmission electron microscopy (TEM) and optical microscopy. Surprisingly, SEM examination revealed a series of thin plates present in the Gd5Ge3 matrix similar to what is seen in Gd5Ge4. TEM observation revealed that a role reversal had occurred, with the thin plates possessing the orthorhombic structure and composition of Gd5Ge4. The orientation relationship between Gd5Ge4 thin plates and the Gd5Ge3 matrix was determined to be [1 0 (1) over bar 0] [1 (2) over bar 1 1)(m) parallel to [0 1 0] (1 0 (2) over bar)(p), the same relationship reported for Gd5Ge3 plates precipitating from a Gd5Ge4 matrix. However, by exchanging the respective roles of the phases as regards matrix vs. precipitate, the total number of precipitation variants seen can be increased from two to six. The persistence with which these two intermetallic systems co-exist is truly unique. However, understanding exactly the kinetic and thermodynamic conditions that lead to their unique relationship is hampered by the high formation temperatures at which the observed reaction occurs. C1 [Cao, Q.; Chumbley, L. S.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Cao, Q.; Chumbley, L. S.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. RP Cao, Q (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA. EM qcao@iastate.edu FU US Department of Energy [AC02-07CH11358]; Office of Basic Energy Sciences, Materials Science Division of the US DOE FX This work was performed at Ames Laboratory under contract no. DE-AC02-07CH11358 with the US Department of Energy. This research was supported by the Office of Basic Energy Sciences, Materials Science Division of the US DOE. NR 53 TC 0 Z9 0 U1 0 U2 7 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 2050-5698 EI 2050-5701 J9 MICROSCOPY-JPN JI Microscopy PD DEC PY 2013 VL 62 IS 6 BP 629 EP 638 DI 10.1093/jmicro/dft029 PG 10 WC Microscopy SC Microscopy GA 271BN UT WOS:000328365600010 PM 23687353 ER PT J AU Panaitescu, A Vestrand, WT Wozniak, P AF Panaitescu, A. Vestrand, W. T. Wozniak, P. TI An external-shock model for gamma-ray burst afterglow 130427A SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE radiation mechanisms: non-thermal; relativistic processes; shock waves ID LIGHT CURVES; SYNCHROTRON EMISSION; PARAMETERS AB The complex multiwavelength emission of gamma-ray burst (GRB) afterglow 130427A (monitored in the radio up to 10 d, in the optical and X-ray until 50 d, and at GeV energies until 1 d) can be accounted for by a hybrid reverse-forward shock synchrotron model, with inverse-Compton emerging only above a few GeV. The high ratio of the early optical to late radio flux requires that the ambient medium is a wind and that the forward-shock synchrotron spectrum peaks in the optical at about 10 ks. The latter has two consequences: the wind must be very tenuous and the optical emission before 10 ks must arise from the reverse-shock, as suggested also by the bright optical flash that Raptor has monitored during the prompt emission phase (< 100 s). The Very Large Array radio emission is from the reverse-shock, the Swift X-ray emission is mostly from the forward-shock, but the both shocks give comparable contributions to the Fermi GeV emission. The weak wind implies a large blast-wave radius (8t(day)(1/2) pc), which requires a very tenuous circumstellar medium, suggesting that the massive stellar progenitor of GRB 130427A resided in a superbubble. C1 [Panaitescu, A.; Vestrand, W. T.; Wozniak, P.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Panaitescu, A (reprint author), Los Alamos Natl Lab, MS B244, Los Alamos, NM 87545 USA. EM alin@lanl.gov OI Wozniak, Przemyslaw/0000-0002-9919-3310 FU Laboratory Directed Research and Development programme at the Los Alamos National Laboratory FX This work was supported by an award from the Laboratory Directed Research and Development programme at the Los Alamos National Laboratory and made use of data supplied by the UK Swift Science Data Centre at the University of Leicester. NR 30 TC 12 Z9 13 U1 0 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 DEC PY 2013 VL 436 IS 4 BP 3106 EP 3111 DI 10.1093/mnras/stt1792 PG 6 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 263HL UT WOS:000327798100016 ER PT J AU Berrington, RC Brotherton, MS Gallagher, SC Ganguly, R Shang, ZH DiPompeo, M Chatterjee, R Lacy, M Gregg, MD Hall, PB Laurent-Muehleisen, SA AF Berrington, Robert C. Brotherton, Michael S. Gallagher, Sarah C. Ganguly, Rajib Shang, Zhaohui DiPompeo, Michael Chatterjee, Ritaban Lacy, Mark Gregg, Michael D. Hall, Patrick B. Laurent-Muehleisen, S. A. TI The X-ray spectrum and spectral energy distribution of FIRST J155633.8+351758: a LoBAL quasar with a probable polar outflow SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE quasars: absorption lines; quasars: general; quasars: individual (FIRST J155633; 8+351758); X-rays: galaxies ID BROAD-ABSORPTION-LINE; DIGITAL SKY SURVEY; RADIO-INTERMEDIATE QUASARS; XMM-NEWTON OBSERVATIONS; ACTIVE GALACTIC NUCLEI; CHANDRA SURVEY; PKS 2155-304; PHYSICAL-PROPERTIES; INFRARED GALAXY; STELLAR OBJECTS AB We report the results of a new 60 ks Chandra X-ray Observatory Advanced CCD Imaging Spectrometer S-array (ACIS-S) observation of the reddened, radio-selected, highly polarized 'FeLoBAL' quasar FIRST J1556+3517. We investigated a number of models of varied sophistication to fit the 531-photon spectrum. These models ranged from simple power laws to power laws absorbed by hydrogen gas in differing ionization states and degrees of partial covering. Preferred fits indicate that the intrinsic X-ray flux is consistent with that expected for quasars of similarly high luminosity, i.e. an intrinsic, dereddened and unabsorbed optical to X-ray spectral index of -1.7. We cannot tightly constrain the intrinsic X-ray power-law slope, but find indications that it is flat (photon index Gamma = 1.7 or flatter at a > 99 per cent confidence for a neutral hydrogen absorber model). Absorption is present, with a column density a few times 10(23) cm(-2), with both partially ionized models and partially covering neutral hydrogen models providing good fits. We present several lines of argument that suggest the fraction of X-ray emissions associated with the radio jet is not large. We combine our Chandra data with observations from the literature to construct the spectral energy distribution of FIRST J1556+3517 from radio to X-ray energies. We make corrections for Doppler beaming for the pole-on radio jet, optical dust reddening and X-ray absorption, in order to recover a probable intrinsic spectrum. The quasar FIRST J1556+3517 seems to be an intrinsically normal radio-quiet quasar with a reddened optical/UV spectrum, a Doppler-boosted but intrinsically weak radio jet and an X-ray absorber not dissimilar from that of other broad absorption line quasars. C1 [Berrington, Robert C.] Ball State Univ, Dept Phys & Astron, Muncie, IN 47306 USA. [Brotherton, Michael S.; DiPompeo, Michael; Chatterjee, Ritaban] Univ Wyoming, Dept Phys & Astron, Laramie, WY 82071 USA. [Gallagher, Sarah C.] Univ Western Ontario, Dept Phys & Astron, London, ON N6A 3K7, Canada. [Ganguly, Rajib] Univ Michigan, Dept Comp Sci Engn & Phys, Flint, MI 48502 USA. [Shang, Zhaohui] Tianjin Normal Univ, Tianjin 300387, Peoples R China. [Chatterjee, Ritaban] Presidency Univ, Dept Phys, Kolkata 700073, WB, India. [Lacy, Mark] Natl Radio Astron Observ, North Amer ALMA Sci Ctr, Charlottesville, VA 22903 USA. [Gregg, Michael D.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA. [Gregg, Michael D.] Lawrence Livermore Natl Lab, Inst Geophys & Planetary Phys, Livermore, CA 94551 USA. [Hall, Patrick B.] York Univ, Dept Phys & Astron, Toronto, ON M3J 1P3, Canada. [Laurent-Muehleisen, S. A.] IIT, Phys Div Biol Chem & Phys Sci, Chicago, IL 60616 USA. RP Berrington, RC (reprint author), Ball State Univ, Dept Phys & Astron, Muncie, IN 47306 USA. EM rberring@bsu.edu OI DiPompeo, Michael/0000-0001-6788-1701 FU Chandra Award [GO6-7105X]; US National Science Foundation [AST 05-07781]; NASA through the Office of Space Science [NNG05GD03G]; National Natural Science Foundation of China [10643001]; US Department of Energy by the University of California, Lawrence Livermore National Laboratory [W-7405-Eng-48] FX We acknowledge support from Chandra Award No. GO6-7105X and from the US National Science Foundation through grant AST 05-07781 (MSB). ZS acknowledge support by NASA under grant NNG05GD03G issued through the Office of Space Science and by National Natural Science Foundation of China through grant 10643001. This work was performed under the auspices of the US Department of Energy by the University of California, Lawrence Livermore National Laboratory under Contract No. W-7405-Eng-48. NR 88 TC 2 Z9 2 U1 0 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 DEC PY 2013 VL 436 IS 4 BP 3321 EP 3330 DI 10.1093/mnras/stt1808 PG 10 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 263HL UT WOS:000327798100033 ER PT J AU Shivvers, I Mazzali, P Silverman, JM Botyaanszki, J Cenko, SB Filippenko, AV Kasen, D Van Dyk, SD Clubb, KI AF Shivvers, Isaac Mazzali, Paolo Silverman, Jeffrey M. Botyanszki, Janos Cenko, S. Bradley Filippenko, Alexei V. Kasen, Daniel Van Dyk, Schuyler D. Clubb, Kelsey I. TI Nebular spectroscopy of the nearby Type IIb supernova 2011dh SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE techniques: spectroscopic; supernovae: general; supernovae: individual: SN 2011dh ID CORE-COLLAPSE SUPERNOVAE; O-I LAMBDA-LAMBDA-6300; SN 2011DH; STRIPPED-ENVELOPE; CIRCUMSTELLAR INTERACTION; SUPERGIANT PROGENITOR; OPTICAL SPECTROSCOPY; LINE-PROFILES; MASS-LOSS; SPECTRA AB We present nebular spectra of the nearby Type IIb supernova (SN) 2011dh taken between 201 and 678 d after core collapse. At these late times, SN 2011dh exhibits strong emission lines including a broad and persistent H alpha feature. New models of the nebular spectra confirm that the progenitor of SN 2011dh was a low-mass giant (M approximate to 13-15 M-circle dot) that ejected similar to 0.07 M-circle dot of Ni-56 and similar to 0.27 M-circle dot of oxygen at the time of explosion, consistent with the recent disappearance of a candidate yellow supergiant progenitor. We show that light from the SN location is dominated by the fading SN at very late times (similar to 2 yr) and not, for example, by a binary companion or a background source. We present evidence for interaction between the expanding SN blast wave and a circumstellar medium at late times and show that the SN is likely powered by positron deposition greater than or similar to 1 yr after explosion. We also examine the geometry of the ejecta and show that the nebular line profiles of SN 2011dh indicate a roughly spherical explosion with aspherical components or clumps. C1 [Shivvers, Isaac; Cenko, S. Bradley; Filippenko, Alexei V.; Kasen, Daniel; Clubb, Kelsey I.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Mazzali, Paolo] Liverpool John Moores Univ, Astrophys Res Inst, Liverpool L3 5UZ, Merseyside, England. [Mazzali, Paolo] Max Planck Inst Astrophys, D-85748 Garching, Germany. [Silverman, Jeffrey M.] Univ Texas Austin, Dept Astron, Austin, TX 78712 USA. [Botyanszki, Janos] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Cenko, S. Bradley] NASA, Goddard Space Flight Ctr, Astrophys Sci Div, Greenbelt, MD 20771 USA. [Kasen, Daniel] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Nucl Sci Div, Berkeley, CA 94720 USA. [Van Dyk, Schuyler D.] CALTECH, Spitzer Sci Ctr, Pasadena, CA 91125 USA. RP Shivvers, I (reprint author), Univ Calif Berkeley, Dept Astron, 601 Campbell Hall, Berkeley, CA 94720 USA. EM ishivvers@astro.berkeley.edu OI Shivvers, Isaac/0000-0003-3373-8047; Van Dyk, Schuyler/0000-0001-9038-9950 FU W. M. Keck Foundation; National Science Foundation (NSF) Graduate Research Fellowship [DGE 1106400]; NSF Astronomy and Astrophysics Postdoctoral Fellowship [AST-1302771]; Richard and Rhoda Goldman Fund; Christopher R. Redlich Fund; TABASGO Foundation; NSF [AST-1211916] FX Sincere thanks to all of the supernova experts who contributed through discussions, including (but not limited to) Brad Tucker, WeiKang Zheng, Ori Fox, Patrick Kelly and J. Craig Wheeler (whose keen eye identified a significant typo in the manuscript). We thank the referee for suggestions that helped to improve this paper. Some of the data presented herein were obtained at the W. M. Keck Observatory, which is operated as a scientific partnership among the California Institute of Technology, the University of California and the National Aeronautics and Space Administration (NASA); the observatory was made possible by the generous financial support of the W. M. Keck Foundation. The authors wish to recognize and acknowledge the very significant cultural role and reverence that the summit of Mauna Kea has always had within the indigenous Hawaiian community; we are most fortunate to have the opportunity to conduct observations from this mountain.; This material is partially based upon work supported by a National Science Foundation (NSF) Graduate Research Fellowship to JB under grant no. DGE 1106400. JMS is supported by an NSF Astronomy and Astrophysics Postdoctoral Fellowship under award AST-1302771. AVF and his SN group at UC Berkeley acknowledge generous support from Gary and Cynthia Bengier, the Richard and Rhoda Goldman Fund, the Christopher R. Redlich Fund, the TABASGO Foundation and NSF grant AST-1211916. This research has made use of NASA's Astrophysics Data System Bibliographic Services, as well as the NASA/IPAC Extragalactic Database (NED) which is operated by the Jet Propulsion Laboratory, California Institute of Technology, under contract with NASA. NR 86 TC 13 Z9 13 U1 0 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD DEC PY 2013 VL 436 IS 4 BP 3614 EP 3625 DI 10.1093/mnras/stt1839 PG 12 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 263HL UT WOS:000327798100056 ER PT J AU Browne, E Tuli, JK AF Browne, E. Tuli, J. K. TI Nuclear Data Sheets for A=60 SO NUCLEAR DATA SHEETS LA English DT Article ID GIANT-DIPOLE RESONANCE; HIGH-SPIN STATES; MEDIUM-WEIGHT NUCLEI; FP-SHELL NUCLEI; INELASTIC ELECTRON-SCATTERING; CHARGE-EXCHANGE REACTIONS; THERMAL-NEUTRON CAPTURE; CROSS-SECTION MEASUREMENTS; ALPHA-PARTICLE SCATTERING; ISOBARIC ANALOG STATES AB The 2003 evaluation of A=60 (2003Tu08) has been revised and brought up to date with references received by the cutoff date noted below. C1 [Browne, E.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Lawrence Berkeley Natl Lab, Upton, NY 11973 USA. [Tuli, J. K.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. RP Browne, E (reprint author), Brookhaven Natl Lab, Natl Nucl Data Ctr, Lawrence Berkeley Natl Lab, Upton, NY 11973 USA. FU Office of Nuclear Physics, Office of Science, US Department of Energy [DE-AC02-98CH10946] FX Research sponsored by Office of Nuclear Physics, Office of Science, US Department of Energy, under contract DE-AC02-98CH10946. NR 633 TC 20 Z9 20 U1 0 U2 12 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD DEC PY 2013 VL 114 IS 12 BP 1849 EP 2022 DI 10.1016/j.nds.2013.11.002 PG 174 WC Physics, Nuclear SC Physics GA 270IQ UT WOS:000328312500001 ER PT J AU Singh, B Mukherjee, G Abriola, D Basu, SK Demetriou, P Jain, A Kumar, S Singh, S Tuli, J Browne, E AF Singh, Balraj Mukherjee, Gopal Abriola, Daniel Basu, Swapan Kumar Demetriou, Paraskevi Jain, Ashok Kumar, Suresh Singh, Sukhjeet Tuli, Jagdish Browne, Edgardo TI Nuclear Data Sheets for A=215 SO NUCLEAR DATA SHEETS LA English DT Article ID ENHANCED E3 TRANSITIONS; NEUTRON-RICH ISOTOPES; HEAVY-ION REACTIONS; DECAY PROPERTIES; ALPHA-DECAY; LEVEL STRUCTURE; GROUND-STATE; PROJECTILE FRAGMENTATION; GAMMA-SPECTROSCOPY; ISOMERIC STATES AB The evaluated spectroscopic data are presented for 12 known nuclides of mass 215 (Hg, TI, Pb, Bi, Po, At, Rn, Fr, Ra, Ac, Ph, Pa). For Hg-215, Tl-215, Pb-215, and Pa-215 nuclei, no excited states are known. The decay characteristics of Hg-215 and (TI)-T-215 are unknown. The decay scheme of Pb-215 is considered as incomplete. Ordering of gamma cascades in the decay of 36.9-s isomer of Bi-215 and for high-spin states above 2251 key in Fr-215 are not established. High-spin excitations, including several isomeric states, are well known in Bi-215, (215)p0, R-215#, Fr-215, 2 15 Ra, and Ac-215. No particle-transfer reaction data are available for any of the A=215 nuclei. C1 [Singh, Balraj] McMaster Univ, Hamilton, ON, Canada. [Mukherjee, Gopal; Basu, Swapan Kumar] VECC, Kolkata, India. [Abriola, Daniel; Demetriou, Paraskevi] IAEA, A-1400 Vienna, Austria. [Jain, Ashok] IIT, Roorkee, Uttar Pradesh, India. [Kumar, Suresh] Univ Delhi, Delhi 110007, India. [Singh, Sukhjeet] MM Univ, Mullana, Ambala, India. [Tuli, Jagdish; Browne, Edgardo] BNL, NNDC, Upton, NY USA. RP Browne, E (reprint author), BNL, NNDC, Upton, NY USA. FU VECC, India; BRNS, India; Office of Science, US Department of Energy FX This work was supported by VECC and BRNS, India; and the Office of Science, US Department of Energy. NR 121 TC 2 Z9 2 U1 0 U2 4 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0090-3752 EI 1095-9904 J9 NUCL DATA SHEETS JI Nucl. Data Sheets PD DEC PY 2013 VL 114 IS 12 BP 2023 EP 2078 DI 10.1016/j.nds.2013.11.003 PG 56 WC Physics, Nuclear SC Physics GA 270IQ UT WOS:000328312500002 ER PT J AU Crease, RP Shiltsev, V AF Crease, Robert P. Shiltsev, Vladimir TI Pomor Polymath: The Upbringing of Mikhail Vasilyevich Lomonosov, 1711-1730 SO PHYSICS IN PERSPECTIVE LA English DT Article DE Mikhail Vasilyevich Lomonosov; Peter the Great; Leonty Philipovich Magnitsky; Meletius Smotritsky; Pomor region; Kurostrov Island; Solovetsky Monastery; St. Petersburg; Moscow; Academy of Sciences; science in Russia; scientific mythology; biography; history of physics AB The life story of Mikhail Vasilyevich Lomonosov (1711-1765) opens a window onto Russian science, politics, language, and social advancement in the era of Peter the Great (1672-1725). We cover Lomonosov's background and upbringing, from his birth in 1711 near Kholmogory until his departure for Moscow on foot in 1730. The special character of the Pomor region, in Russia's north, where Lomonosov was born and raised, is important for understanding his character, upbringing, and subsequent career trajectory. This character sprang from four overlapping factors: the isolation of the region, the political and religious tolerance that mainly prevailed there, the trade that brought the region into contact with foreigners, and the hardy lifestyle. C1 [Crease, Robert P.] SUNY Stony Brook, Dept Philosophy, Stony Brook, NY 11794 USA. [Shiltsev, Vladimir] Fermilab Natl Accelerator Lab, Accelerator Phys Ctr, Batavia, IL 60510 USA. RP Crease, RP (reprint author), SUNY Stony Brook, Dept Philosophy, Stony Brook, NY 11794 USA. EM robert.crease@stonybrook.edu NR 37 TC 1 Z9 1 U1 1 U2 1 PU SPRINGER BASEL AG PI BASEL PA PICASSOPLATZ 4, BASEL, 4052, SWITZERLAND SN 1422-6944 EI 1422-6960 J9 PHYS PERSPECT JI Phys. Perspect. PD DEC PY 2013 VL 15 IS 4 BP 391 EP 414 DI 10.1007/s00016-013-0113-5 PG 24 WC History & Philosophy Of Science SC History & Philosophy of Science GA 269AO UT WOS:000328212600003 ER PT J AU Fan, JL Yan, CS Xu, CC AF Fan, Jilian Yan, Chengshi Xu, Changcheng TI Phospholipid: diacylglycerol acyltransferase-mediated triacylglycerol biosynthesis is crucial for protection against fatty acid-induced cell death in growing tissues of Arabidopsis SO PLANT JOURNAL LA English DT Article DE Arabidopsis thaliana; triacylglycerol; phospholipid:diacylglycerol acyltransferase; premature cell death; free fatty acid ID MEMBRANE LIPID-SYNTHESIS; ENDOPLASMIC-RETICULUM; SUBCELLULAR-LOCALIZATION; CHLOROPLAST ENVELOPE; ESCHERICHIA-COLI; CARRIER PROTEIN; BRASSICA-NAPUS; THALIANA; ACCUMULATION; LEAVES AB Phospholipid:diacylglycerol acyltransferase (PDAT) and diacylglycerol:acyl CoA acyltransferase play overlapping roles in triacylglycerol (TAG) assembly in Arabidopsis, and are essential for seed and pollen development, but the functional importance of PDAT in vegetative tissues remains largely unknown. Taking advantage of the Arabidopsis tgd1-1 mutant that accumulates oil in vegetative tissues, we demonstrate here that PDAT1 is crucial for TAG biosynthesis in growing tissues. We show that disruption of PDAT1 in the tgd1-1 mutant background causes serious growth retardation, gametophytic defects and premature cell death in developing leaves. Lipid analysis data indicated that knockout of PDAT1 results in increases in the levels of free fatty acids (FFAs) and diacylglycerol. In vivo(14)C-acetate labeling experiments showed that, compared with wild-type, tgd1-1 exhibits a 3.8-fold higher rate of fatty acid synthesis (FAS), which is unaffected by disruption or over-expression of PDAT1, indicating a lack of feedback regulation of FAS in tgd1-1. We also show that detached leaves of both pdat1-2 and tgd1-1 pdat1-2 display increased sensitivity to FFA but not to diacylglycerol. Taken together, our results reveal a critical role for PDAT1 in mediating TAG synthesis and thereby protecting against FFA-induced cell death in fast-growing tissues of plants. C1 [Fan, Jilian; Yan, Chengshi; Xu, Changcheng] Brookhaven Natl Lab, Dept Biosci, Upton, NY 11973 USA. RP Xu, CC (reprint author), Brookhaven Natl Lab, Dept Biosci, Upton, NY 11973 USA. EM cxu@bnl.gov RI Yan, Chengshi/O-5639-2014 FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy [DEAC0298CH10886 (BO-163)]; Office of Basic Energy Sciences, U.S. Department of Energy [DEAC02-98CH10886] FX We thank Prof. John Ohlrogge (Department of Plant Biology, Michigan State University) for providing pdat1-2 mutant seeds. We also thank Dr. John Shanklin for critical reading of the manuscript and Prof. John Ohlrogge for advice on how to eliminate saturated fatty acid contamination from TLC plates. This work was supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy through Grant DEAC0298CH10886 (BO-163) to C. X. Use of the transmission electron microscope and Confocal microscope at the Center of Functional Nanomaterials was supported by the Office of Basic Energy Sciences, U.S. Department of Energy, under Contract DEAC02-98CH10886. NR 73 TC 17 Z9 18 U1 3 U2 33 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 DEC PY 2013 VL 76 IS 6 BP 930 EP 942 DI 10.1111/tpj.12343 PG 13 WC Plant Sciences SC Plant Sciences GA 266HI UT WOS:000328014300003 PM 24118513 ER PT J AU Knoch, E Dilokpimol, A Tryfona, T Poulsen, CP Xiong, GY Harholt, J Petersen, BL Ulvskov, P Hadi, MZ Kotake, T Tsumuraya, Y Pauly, M Dupree, P Geshi, N AF Knoch, Eva Dilokpimol, Adiphol Tryfona, Theodora Poulsen, Christian P. Xiong, Guangyan Harholt, Jesper Petersen, Bent L. Ulvskov, Peter Hadi, Masood Z. Kotake, Toshihisa Tsumuraya, Yoichi Pauly, Markus Dupree, Paul Geshi, Naomi TI A beta-glucuronosyltransferase from Arabidopsis thaliana involved in biosynthesis of type II arabinogalactan has a role in cell elongation during seedling growth SO PLANT JOURNAL LA English DT Article DE glycosyltransferase family14; glucuronosyltransferase; arabinogalactan protein; typeII arabinogalactan; plant cell wall; Golgi apparatus; Arabidopsis thaliana ID FUNCTIONAL-CHARACTERIZATION; STRUCTURAL-ANALYSIS; MOLECULAR-CLONING; PLANT-GROWTH; SIDE-CHAINS; CORE 2; PROTEINS; IDENTIFICATION; EXPRESSION; BETA-1,6-N-ACETYLGLUCOSAMINYLTRANSFERASE AB We have characterized a -glucuronosyltransferase (AtGlcAT14A) from Arabidopsis thaliana that is involved in the biosynthesis of typeII arabinogalactan (AG). This enzyme belongs to the Carbohydrate Active Enzyme database glycosyltransferase family14 (GT14). The protein was localized to the Golgi apparatus when transiently expressed in Nicotiana benthamiana. The soluble catalytic domain expressed in Pichia pastoris transferred glucuronic acid (GlcA) to -1,6-galactooligosaccharides with degrees of polymerization (DP) ranging from 3-11, and to -1,3-galactooligosaccharides of DP5 and 7, indicating that the enzyme is a glucuronosyltransferase that modifies both the -1,6- and -1,3-galactan present in typeII AG. Two allelic T-DNA insertion mutant lines showed 20-35% enhanced cell elongation during seedling growth compared to wild-type. Analyses of AG isolated from the mutants revealed a reduction of GlcA substitution on Gal--1,6-Gal and -1,3-Gal, indicating an in vivo role of AtGlcAT14A in synthesis of those structures in typeII AG. Moreover, a relative increase in the levels of 3-, 6- and 3,6-linked galactose (Gal) and reduced levels of 3-, 2- and 2,5-linked arabinose (Ara) were seen, suggesting that the mutation in AtGlcAT14A results in a relative increase of the longer and branched -1,3- and -1,6-galactans. This increase of galactosylation in the mutants is most likely caused by increased availability of the O6 position of Gal, which is a shared acceptor site for AtGlcAT14A and galactosyltransferases in synthesis of typeII AG, and thus addition of GlcA may terminate Gal chain extension. We discuss a role for the glucuronosyltransferase in the biosynthesis of typeII AG, with a biological role during seedling growth. C1 [Knoch, Eva; Dilokpimol, Adiphol; Poulsen, Christian P.; Harholt, Jesper; Petersen, Bent L.; Ulvskov, Peter; Geshi, Naomi] Univ Copenhagen, Fac Sci, Dept Plant & Environm Sci, DK-1871 Frederiksberg C, Denmark. [Tryfona, Theodora; Dupree, Paul] Univ Cambridge, Dept Biochem, Cambridge CB2 1QW, England. [Hadi, Masood Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. [Kotake, Toshihisa; Tsumuraya, Yoichi] Saitama Univ, Grad Sch Sci & Engn, Div Life Sci, Sakura Ku, Saitama 3388570, Japan. RP Geshi, N (reprint author), Univ Copenhagen, Fac Sci, Dept Plant & Environm Sci, Thorvaldsensvej 40, DK-1871 Frederiksberg C, Denmark. EM nge@plen.ku.dk RI Kotake, Toshihisa/F-1117-2011; Petersen, Bent/H-9437-2014; Ulvskov, Peter/I-1228-2014; Harholt, Jesper/F-6865-2014; Knoch, Eva/C-1686-2015; Pauly, Markus/B-5895-2008 OI Kotake, Toshihisa/0000-0002-1110-5006; Petersen, Bent/0000-0002-2004-9077; Ulvskov, Peter/0000-0003-3776-818X; Harholt, Jesper/0000-0002-7984-0066; Knoch, Eva/0000-0001-5316-9174; Pauly, Markus/0000-0002-3116-2198 FU Faculty of Life Sciences, University of Copenhagen; Danish Council for Strategic Research, Food, Health and Welfare; Danish Council for Independent Research, Technology and Production Sciences; Villum Foundation's Young Investigator Program; US Department of Energy; Energy Biosciences Institute FX We would like to thank Jack Egelund and Peter B. Jorgensen for their support with the cloning work. This work was supported by the Faculty of Life Sciences, University of Copenhagen (E.K.), the Danish Council for Strategic Research, Food, Health and Welfare and the Danish Council for Independent Research, Technology and Production Sciences (A.D., C.P.P. and N.G.), the Villum Foundation's Young Investigator Program (J.H.), and the US Department of Energy (M.H.). Work performed by G.X. and M.P. was funded by the Energy Biosciences Institute. Imaging data were collected at the Center for Advanced Bioimaging of Denmark, University of Copenhagen, Denmark. NR 65 TC 22 Z9 25 U1 2 U2 32 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 DEC PY 2013 VL 76 IS 6 BP 1016 EP 1029 DI 10.1111/tpj.12353 PG 14 WC Plant Sciences SC Plant Sciences GA 266HI UT WOS:000328014300009 PM 24128328 ER PT J AU Kilcrease, J Collins, AM Richins, RD Timlin, JA O'Connell, MA AF Kilcrease, James Collins, Aaron M. Richins, Richard D. Timlin, Jerilyn A. O'Connell, Mary A. TI Multiple microscopic approaches demonstrate linkage between chromoplast architecture and carotenoid composition in diverse Capsicum annuum fruit SO PLANT JOURNAL LA English DT Article DE Capsicum annuum; hyperspectral confocal Raman microscopy; electron microscopy; chromoplast; pericarp; carotenoids; technical advance ID MULTIVARIATE CURVE RESOLUTION; TOMATO FRUIT; PIGMENT LOCALIZATION; ACCUMULATION; ULTRASTRUCTURE; BIOSYNTHESIS; GENE; CONVERSION; VARIETIES; SYNTHASE AB Increased accumulation of specific carotenoids in plastids through plant breeding or genetic engineering requires an understanding of the limitations that storage sites for these compounds may impose on that accumulation. Here, using Capsicum annuum L. fruit, we demonstrate directly the unique sub-organellar accumulation sites of specific carotenoids using live cell hyperspectral confocal Raman microscopy. Further, we show that chromoplasts from specific cultivars vary in shape and size, and these structural variations are associated with carotenoid compositional differences. Live-cell imaging utilizing laser scanning confocal (LSCM) and confocal Raman microscopy, as well as fixed tissue imaging by scanning and transmission electron microscopy (SEM and TEM), all demonstrated morphological differences with high concordance for the measurements across the multiple imaging modalities. These results reveal additional opportunities for genetic controls on fruit color and carotenoid-based phenotypes. C1 [Kilcrease, James; Richins, Richard D.; O'Connell, Mary A.] New Mexico State Univ, Dept Plant & Environm Sci, Las Cruces, NM 88003 USA. [Collins, Aaron M.; Timlin, Jerilyn A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP O'Connell, MA (reprint author), New Mexico State Univ, Dept Plant & Environm Sci, Las Cruces, NM 88003 USA. EM moconnel@nmsu.edu OI Timlin, Jerilyn/0000-0003-2953-1721 FU New Mexico Agricultural Experiment Station; US National Science Foundation [MRI-DBI-095817, MRI-DBI-0520956]; US Department of Agriculture (National Institute of Food and Agriculture) [2010-34604-20886]; Photosynthetic Antenna Research Center, an Energy Frontier Research Center; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC 0001035] FX The authors thank P. Bosland for Capsicum seeds and for field space, P. Cook, Core University Research Resources Laboratory, NMSU for LSCM, TEM and SEM methods, M. Sinclair, Electronic, Optical, and Nano Materials, SNL, for maintenance and use of the hyperspectral confocal microscope, and H. Jones for development and support of the MCR software. The plant cultivation, carotenoid composition, SEM, LSCM and TEM work were performed at New Mexico State University and supported in part by the New Mexico Agricultural Experiment Station and grants from the US National Science Foundation award numbers MRI-DBI-095817 and MRI-DBI-0520956, from the US Department of Agriculture (National Institute of Food and Agriculture 2010-34604-20886), Raman microscopy and image analysis were performed at Sandia National Laboratories and were supported as part of the Photosynthetic Antenna Research Center, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences (award number DE-SC 0001035). Sandia National Laboratories is a multi-program laboratory that is managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration (contract number DE-AC04-94AL85000). NR 53 TC 11 Z9 11 U1 2 U2 58 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 DEC PY 2013 VL 76 IS 6 BP 1074 EP 1083 DI 10.1111/tpj.12351 PG 10 WC Plant Sciences SC Plant Sciences GA 266HI UT WOS:000328014300013 PM 24118159 ER PT J AU Borkhataria, RR Bryan, AL Frederick, PC AF Borkhataria, Rena R. Bryan, A. Lawrence, Jr. Frederick, Peter C. TI Movements and Habitat Use by Fledgling Wood Storks (Mycteria americana) Prior to Dispersal from the Natal Colony SO WATERBIRDS LA English DT Article DE core foraging area; fledgling; habitat use; Mycteria americana; predispersal; range; Wood Stork ID SELECTION; SURVIVAL; BIRDS AB Activity patterns of fledgling storks (Ciconiidae) during the parental-dependency period are poorly understood for many species, including the Wood Stork (Mycteria americana). Satellite telemetry was used to track the movements of fledgling Wood Storks (n = 50) from the time they attained minimum flight capabilities until dispersal from the natal colony. Distances traveled, range size, and habitat use by fledgling Wood Storks were quantified for early (prior to the final week before dispersal) and late (the final week before dispersal) predispersal periods and for the entire predispersal period as a whole. Metrics were compared among three colonies and between two years at a single colony using nonparametric tests. For the entire predispersal period, the mean daily maximum distance of juvenile Wood Storks from their nest was 1.39 +/- 0.2 km (median = 0.18 and maximum = 103.13) and the mean cumulative distance moved per day was 2.38 +/- 0.28 km (median = 0.45 and maximum = 110.58). Movement distances differed among colonies and between years, while core and total ranges were similar regardless of location. The majority of locations (84%) occurred within colony boundaries, 95% occurred within 1.0 km of the colony and 98% occurred within 3.5 km of the colony. Flight distances did not increase linearly with time and instead followed a Poisson distribution, increasing sharply during the final week before dispersal. Habitat management recommendations for juvenile Wood Storks are to preserve wetland features within a 1.0-3.5 km zone around a colony. C1 [Borkhataria, Rena R.] Univ Florida, Everglades Res & Educ Ctr, Belle Glade, FL 33430 USA. [Bryan, A. Lawrence, Jr.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. [Frederick, Peter C.] Univ Florida, Dept Wildlife Ecol & Conservat, Gainesville, FL 32611 USA. RP Borkhataria, RR (reprint author), Univ Florida, Everglades Res & Educ Ctr, 3200 E Palm Beach Rd, Belle Glade, FL 33430 USA. EM rrbork@ufl.edu FU U.S. Fish and Wildlife Service; National Park Service; STAR Fellowship from the U.S. Environmental Protection Agency FX We thank B. Brooks and colleagues in the Wood Stork Working Group for thoughtful discussion, J. Simon for logistical support, R. Keller for training in Wood Stork capture and handling, V. Padula and K Fritz for GIS assistance, and numerous technicians for help in the field. Financial support was provided by the U.S. Fish and Wildlife Service and the National Park Service. R.R.B. was also supported by a STAR Fellowship from the U.S. Environmental Protection Agency. Administrative support was provided by the Department of Wildlife Ecology and Conservation at the University of Florida and we thank C. McRae, M. Lindberg, and J. Vann for their assistance. Handling of Wood Storks was conducted under U.S. Fish and Wildlife Service Threatened and Endangered Species Permits TE051552 and TE801914, Florida Fish and Wildlife Conservation Commission Special Purpose Permit WX07646, Georgia Department of Natural Resources Scientific Collecting Permit 29-WJH-05-79, U.S. Geological Survey Bird Banding Permit 22598-E, and University of Florida IA-CUC Protocol #E013. NR 28 TC 0 Z9 0 U1 1 U2 27 PU WATERBIRD SOC PI WASHINGTON PA NATL MUSEUM NATURAL HISTORY SMITHSONIAN INST, WASHINGTON, DC 20560 USA SN 1524-4695 EI 1938-5390 J9 WATERBIRDS JI Waterbirds PD DEC PY 2013 VL 36 IS 4 BP 409 EP 417 PG 9 WC Ornithology SC Zoology GA 270DW UT WOS:000328300100002 ER PT J AU Alahuhta, M Adney, WS Himmel, ME Lunin, VV AF Alahuhta, Markus Adney, William S. Himmel, Michael E. Lunin, Vladimir V. TI Structure of Acidothermus cellulolyticus family 74 glycoside hydrolase at 1.82 angstrom resolution SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY AND CRYSTALLIZATION COMMUNICATIONS LA English DT Article ID END-SPECIFIC CELLOBIOHYDROLASE; STRUCTURE VALIDATION; CRYSTAL-STRUCTURES; XYLOGLUCAN; REFINEMENT AB Here, a 1.82 angstrom resolution X-ray structure of a glycoside hydrolase family 74 (GH74) enzyme from Acidothermus cellulolyticus is reported. The resulting structure was refined to an R factor of 0.150 and an R-free of 0.196. Structural analysis shows that five related structures have been reported with a secondary-structure similarity of between 75 and 89%. The five similar structures were all either Clostridium thermocellum or Geotrichum sp. M128 GH74 xyloglucanases. Structural analysis indicates that the A. cellulolyticus GH74 enzyme is an endoxyloglucanase, as it lacks a characteristic loop that blocks one end of the active site in exoxyloglucanases. Superimposition with the C. thermocellum GH74 shows that Asp451 and Asp38 are the catalytic residues. C1 [Alahuhta, Markus; Adney, William S.; Himmel, Michael E.; Lunin, Vladimir V.] Natl Renewable Energy Lab, BioSci Ctr, Golden, CO 80401 USA. RP Lunin, VV (reprint author), Natl Renewable Energy Lab, BioSci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM vladimir.lunin@nrel.gov FU US DOE Office of Science, Biological and Environmental Research Program, Bioenergy Research Center (BioEnergy Science Center, BESC); US DOE BioEnergy Technology Office (BETO) FX This work was funded in part by the US DOE Office of Science, Biological and Environmental Research Program, Bioenergy Research Center (BioEnergy Science Center, BESC) managed by Oak Ridge National Laboratory. The work was also funded by the US DOE BioEnergy Technology Office (BETO) in EERE. NR 21 TC 2 Z9 2 U1 1 U2 9 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1744-3091 J9 ACTA CRYSTALLOGR F JI Acta Crystallogr. F-Struct. Biol. Cryst. Commun. PD DEC PY 2013 VL 69 BP 1335 EP 1338 DI 10.1107/S1744309113030005 PN 12 PG 4 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA 265HV UT WOS:000327942200005 PM 24316824 ER PT J AU Sysoeva, TA Yennawar, N Allaire, M Nixon, BT AF Sysoeva, Tatyana A. Yennawar, Neela Allaire, Marc Nixon, B. Tracy TI Crystallization and preliminary X-ray analysis of the ATPase domain of the sigma(54)-dependent transcription activator NtrC1 from Aquifex aeolicus bound to the ATP analog ADP-BeFx SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY AND CRYSTALLIZATION COMMUNICATIONS LA English DT Article ID ENHANCER-BINDING-PROTEIN; C-TERMINAL DOMAIN; RNA-POLYMERASE; ESCHERICHIA-COLI; GAFTGA MOTIF; PROMOTER DNA; CONFORMATIONAL-CHANGES; ENVIRONMENTAL STIMULI; KLEBSIELLA-PNEUMONIAE; FLUORIDE COMPLEXES AB One way that bacteria regulate the transcription of specific genes to adapt to environmental challenges is to use different sigma factors that direct the RNA polymerase holoenzyme to distinct promoters. Unlike sigma(70) RNA polymerase (RNAP), sigma(54) RNAP is unable to initiate transcription without an activator: enhancer-binding protein (EBP). All EBPs contain one ATPase domain that belongs to the family of ATPases associated with various cellular activities (AAA+ ATPases). AAA+ ATPases use the energy of ATP hydrolysis to remodel different target macromolecules to perform distinct functions. These mechanochemical enzymes are known to form ring-shaped oligomers whose conformations strongly depend upon nucleotide status. Here, the crystallization of the AAA+ ATPase domain of an EBP from Aquifex aeolicus, NtrC1, in the presence of the non-hydrolyzable ATP analog ADP-BeFx is reported. X-ray diffraction data were collected from two crystals from two different protein fractions of the NtrC1 ATPase domain. Previously, this domain was co-crystallized with ADP and ATP, but the latter crystals were grown from the Walker B substitution variant E239A. Therefore, the new data sets are the first for a wild-type EBP ATPase domain co-crystallized with an ATP analog and they reveal a new crystal form. The resulting structure(s) will shed light on the mechanism of EBP-type transcription activators. C1 [Sysoeva, Tatyana A.; Yennawar, Neela; Nixon, B. Tracy] Penn State Univ, University Pk, PA 16802 USA. [Allaire, Marc] Brookhaven Natl Lab, NLSL, Upton, NY 11973 USA. RP Nixon, BT (reprint author), Penn State Univ, University Pk, PA 16802 USA. EM btn1@psu.edu RI Sysoeva, Tatyana/B-2018-2013 FU NIH; US Department of Energy, Basic Energy Sciences, Office of Science [DE-AC02-05CH11231, DE-AC02-98CH10866] FX These studies were facilitated by Hemant Yennawar (Biochemistry and Molecular Biology Department, Penn State University) and Mark Signs of the Shared Fermentation Facility of the Huck Institutes of Life Sciences at Penn State University, to whom we express our deep gratitude. The work was funded by an NIH grant to BTN. Use of the Advanced Light Source and the National Synchrotron Light Source was supported by the US Department of Energy, Basic Energy Sciences, Office of Science under contract Nos. DE-AC02-05CH11231 and DE-AC02-98CH10866. NR 56 TC 1 Z9 1 U1 0 U2 9 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1744-3091 J9 ACTA CRYSTALLOGR F JI Acta Crystallogr. F-Struct. Biol. Cryst. Commun. PD DEC PY 2013 VL 69 BP 1384 EP 1388 DI 10.1107/S174430911302976X PN 12 PG 5 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA 265HV UT WOS:000327942200017 PM 24316836 ER PT J AU Xiao, HY Zhang, Y Weber, WJ AF Xiao, H. Y. Zhang, Y. Weber, W. J. TI Stability and migration of charged oxygen interstitials in ThO2 and CeO2 SO ACTA MATERIALIA LA English DT Article DE DFT; Charged defect; Oxygen interstitial; Stability and migration ID URANIUM-DIOXIDE; POINT-DEFECTS; NANOCRYSTALLINE CERIA; ELECTRONIC-STRUCTURE; LATTICE-DEFECTS; SOLID-SOLUTION; DIFFUSION; ENERGY; OXIDES; UO2 AB Density functional theory calculations have been carried out to study the stability and migration of charged oxygen interstitials in ThO2 and CeO2. The calculations demonstrate that the oxygen interstitial is likely to lose electrons under p-type conditions and gain electrons under n-type conditions. Neutral (O-split(0)) and singly positive (O-split(+)) O-O < 1 1 0 > split interstitials, and doubly negative octahedral (O-octa.(2-)) oxygen interstitial are found to be the lowest-energy configurations within a certain Fermi energy range. In both oxides, the O-split(0) is the most mobile, and the migration energies of the split oxygen interstitials in ThO2 are lower than in CeO2, indicating higher oxygen interstitial mobility in ThO2 than in CeO2. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Xiao, H. Y.; Zhang, Y.; Weber, W. J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Zhang, Y.; Weber, W. J.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Xiao, HY (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM hyxiao@uestc.edu.cn RI Weber, William/A-4177-2008 OI Weber, William/0000-0002-9017-7365 FU Materials Science of Actinides, an Energy Frontier Research Center; US Department of Energy, Office of Science, Office of Basic Energy Sciences 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. The theoretical calculations were performed using the supercomputer resources at the Environmental Molecular Sciences Laboratory located at Pacific Northwest National Laboratory, and the National Energy Research Scientific Computing Center located at Lawrence Berkeley National Laboratory. NR 48 TC 9 Z9 9 U1 8 U2 54 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 DEC PY 2013 VL 61 IS 20 BP 7639 EP 7645 DI 10.1016/j.actamat.2013.09.001 PG 7 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 268OF UT WOS:000328179700011 ER PT J AU Cerreta, EK Escobedo, JP Rigg, PA Trujillo, CP Brown, DW Sisneros, TA Clausen, B Lopez, MF Lookman, T Bronkhorst, CA Addessio, FL AF Cerreta, E. K. Escobedo, J. P. Rigg, P. A. Trujillo, C. P. Brown, D. W. Sisneros, T. A. Clausen, B. Lopez, M. F. Lookman, T. Bronkhorst, C. A. Addessio, F. L. TI The influence of phase and substructural evolution during dynamic loading on subsequent mechanical properties of zirconium SO ACTA MATERIALIA LA English DT Article DE Phase transformation; Zirconium; Twinning; High strain rate ID OMEGA-PHASE; BEHAVIOR; TITANIUM; ALLOYS; PRESSURE; HAFNIUM; METALS; ZR; TRANSFORMATION; IMPURITIES AB At high pressures zirconium undergoes a phase transformation from the hexagonal closed packed (hcp) alpha-phase to the simple hexagonal omega-phase. In high purity Zr and under shock loading conditions the phase transformation has been observed to begin at approximately 7 GPa [1]. Evolution of the plastic response and phase transformation during dynamic loading is not well understood and therefore the contributions of this evolution to strength and damage are not well predicted. Here, through a combination of post-mortem and in situ techniques, different dynamic drive conditions are utilized to create a set of specimens with various volume fractions of retained high pressure omega-phase and stored plastic work. The mechanical properties of these well-characterized microstructures are subsequently examined. The results indicate that while both plastic deformation and the volume fraction of the high pressure phase play important roles in determining subsequent material properties, the effect of texture evolution due to plastic work may be of critical importance in determining these properties. This finding sheds an insight into strength under pressure. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Cerreta, E. K.; Rigg, P. A.; Trujillo, C. P.; Brown, D. W.; Sisneros, T. A.; Clausen, B.; Lopez, M. F.; Lookman, T.; Bronkhorst, C. A.; Addessio, F. L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Escobedo, J. P.] Univ New S Wales, Canberra, ACT, Australia. RP Cerreta, EK (reprint author), Los Alamos Natl Lab, Mail Stop G755, Los Alamos, NM 87545 USA. EM ecerreta@lanl.gov RI Bronkhorst, Curt/B-4280-2011; Clausen, Bjorn/B-3618-2015; OI Bronkhorst, Curt/0000-0002-2709-1964; Clausen, Bjorn/0000-0003-3906-846X; Escobedo-Diaz, Juan/0000-0003-2413-7119 FU US Department of Energy [DE-AC52-06NA25396]; LDRD program; Campaign program FX Los Alamos National Laboratory is operated by the LANS, LLC, for the NNSA of the US Department of Energy under contract DE-AC52-06NA25396. The LDRD and Campaign 2 programs supported this work. The authors wish to thank R.T. Olson, C. Greef, and J.F. Bingert for thoughtful contributions to this work. NR 40 TC 11 Z9 11 U1 3 U2 24 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 DEC PY 2013 VL 61 IS 20 BP 7712 EP 7719 DI 10.1016/j.actamat.2013.09.009 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 268OF UT WOS:000328179700018 ER PT J AU Lee, IF Phan, TQ Levine, LE Tischler, JZ Geantil, PT Huang, Y Langdon, TG Kassner, ME AF Lee, I-Fang Phan, Thien Q. Levine, Lyle E. Tischler, Jonathan Z. Geantil, Peter T. Huang, Yi Langdon, Terence G. Kassner, Michael E. TI Using X-ray microbeam diffraction to study the long-range internal stresses in aluminum processed by ECAP SO ACTA MATERIALIA LA English DT Article DE X-ray diffraction; Composite model; Aluminum; Equal-channel angular pressing; Long-range internal stresses ID BEAM ELECTRON-DIFFRACTION; CYCLICALLY DEFORMED COPPER; HIGH-PURITY ALUMINUM; MICROSTRUCTURAL EVOLUTION; MECHANICAL-PROPERTIES; PLASTIC-DEFORMATION; RESTORATION MECHANISMS; NANOSTRUCTURED METALS; GRAINED MATERIALS; SINGLE-CRYSTALS AB Aluminum alloy 1050 was processed by equal-channel angular pressing (ECAP) using a single pass (equivalent uniaxial strain of about 0.88). Long-range internal stresses (LRISs) were assessed in the grain/subgrain interiors using X-ray microbeam diffraction to measure the spacing of {5 3 1} planes, with normals oriented approximately +27.3 degrees, +4.9 degrees and -17.5 degrees off the pressing (axial) direction. The results are consistent with mechanical analysis that suggests the maximum tensile plastic-strain after one pass is expected for +22.5 degrees, roughly zero along the pressing axis, and maximum compressive strain for the -67.5 degrees direction. The magnitude of the measured maximum compressive long-range internal stress is about 0.13 sigma(a) (applied stress) in low-dislocation regions within the grain/subgrain interiors. This work is placed in the context of earlier work where convergent beam electron diffraction was used to analyze LRISs in close proximity to the deformation-induced boundaries. The results are complementary and the measured stresses are consistent with a composite model for long-range internal stresses. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Lee, I-Fang; Phan, Thien Q.; Geantil, Peter T.; Langdon, Terence G.; Kassner, Michael E.] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA. [Lee, I-Fang; Phan, Thien Q.; Geantil, Peter T.; Langdon, Terence G.; Kassner, Michael E.] Univ So Calif, Dept Mat Sci, Los Angeles, CA 90089 USA. [Levine, Lyle E.] NIST, Mat Measurement Lab, Gaithersburg, MD 20899 USA. [Tischler, Jonathan Z.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Huang, Yi; Langdon, Terence G.] Univ Southampton, Fac Engn & Environm, Mat Res Grp, Southampton SO17 1BJ, Hants, England. RP Kassner, ME (reprint author), Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA. EM kassner@usc.edu RI Huang, Yi/E-9008-2012; Langdon, Terence/B-1487-2008 OI Huang, Yi/0000-0001-9259-8123; FU National Science Foundation [DMR-901838]; DOE Office of Science [DE-AC02-06CH11357]; European Research Council under ERC [267464-SPDMETALS] FX Research at the University of Southern California was supported the National Science Foundation through DMR-901838, the XOR/UNI facilities on 11-BM and 34ID at the APS are supported by the DOE Office of Science under Contract No. DE-AC02-06CH11357 and research at the University of Southampton was supported by the European Research Council under ERC Grant Agreement No. 267464-SPDMETALS. Comments by Prof. Alan Fox are greatly appreciated. NR 48 TC 7 Z9 8 U1 2 U2 14 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 DEC PY 2013 VL 61 IS 20 BP 7741 EP 7748 DI 10.1016/j.actamat.2013.09.013 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 268OF UT WOS:000328179700021 ER PT J AU Lu, CH Remington, BA Maddox, BR Kad, B Park, HS Kawasaki, M Langdon, TG Meyers, MA AF Lu, C. H. Remington, B. A. Maddox, B. R. Kad, B. Park, H. S. Kawasaki, M. Langdon, T. G. Meyers, M. A. TI Laser compression of nanocrystalline tantalum SO ACTA MATERIALIA LA English DT Article DE Dislocations; High-pressure torsion; Laser treatment; Tantalum; Shock compression ID REFINED ALUMINUM CRYSTALS; INDUCED SHOCK COMPRESSION; GRAIN-BOUNDARIES; SINGLE-CRYSTALS; HIGH-PRESSURE; MONOCRYSTALLINE COPPER; PLASTIC-DEFORMATION; NIAL BICRYSTALS; DRIVING-FORCE; STRAIN-RATE AB Nanocrystalline tantalum (grain size similar to 70 nm) prepared by severe plastic deformation (high-pressure torsion) from monocrystalline [1 0 0] stock was subjected to shock compression generated by high-energy laser (similar to 350-850 J), creating pressure pulses with initial duration of similar to 3 ns and amplitudes of up to similar to 145 GPa. The laser beam, with a spot radius of similar to 1 mm, created a crater of significant depth (similar to 135 mu m). Transmission electron microscopy revealed few dislocations within the grains and an absence of twins at the highest shock pressure, in contrast with monocrystalline tantalum. Hardness measurements were conducted and show a rise as the energy deposition surface is approached, evidence of shock-induced defects. The grain size was found to increase at a distance of 100 mu m from the energy deposition surface as a result of thermally induced grain growth. The experimentally measured dislocation densities are compared with predictions using analyses based on physically based constitutive models, and the similarities and differences are discussed in terms of the mechanisms of defect generation. A constitutive model for the onset of twinning, based on a critical shear stress level, is applied to the shock compression configuration. The predicted threshold pressure at which the deviatoric component of stress for slip exceeds the one for twinning is calculated and it is shown that it is increased from similar to 24 GPa for the monocrystalline to similar to 150 GPa for the nanocrystalline tantalum (above the range of the present experiments). Calculations using the Hu Rath analysis show that grain growth induced by the post shock-induced temperature rise is consistent with the experimental results: grains grow from 70 to 800 nm within the post-shock cooling regime when subjected to a laser pulse with energy of 684 J. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Lu, C. H.; Kad, B.; Meyers, M. A.] Univ Calif San Diego, La Jolla, CA 92093 USA. [Remington, B. A.; Maddox, B. R.; Park, H. S.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Kawasaki, M.] Hanyang Univ, Div Mat Sci & Engn, Seoul 133791, South Korea. [Kawasaki, M.; Langdon, T. G.] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA. [Kawasaki, M.; Langdon, T. G.] Univ So Calif, Dept Mat Sci, Los Angeles, CA 90089 USA. [Langdon, T. G.] Univ Southampton, Fac Engn & Environm, Mat Res Grp, Southampton SO17 1BJ, Hants, England. RP Meyers, MA (reprint author), Univ Calif San Diego, La Jolla, CA 92093 USA. EM mameyers@ucsd.edu RI Kawasaki, Megumi/A-1872-2010; Langdon, Terence/B-1487-2008; Meyers, Marc/A-2970-2016 OI Kawasaki, Megumi/0000-0003-0028-3007; Meyers, Marc/0000-0003-1698-5396 FU UC Research Laboratories Grant [09-LR-06-118456-MEYM]; National Laser Users Facility (NLUF) Grant [PE-FG52-09NA-29043]; National Science Foundation of the United States [DMR-1160966]; European Research Council under ERC [267464-SPDMETALS]; Oak Ridge National Laboratory by the Division of Scientific User Facilities, US Department of Energy; NIH FX This research is funded by the UC Research Laboratories Grant (09-LR-06-118456-MEYM) and the National Laser Users Facility (NLUF) Grant (PE-FG52-09NA-29043). Additional funding was provided by the National Science Foundation of the United States under Grant No. DMR-1160966 (M.K. and T.G.L.) and the European Research Council under ERC Grant Agreement No. 267464-SPDMETALS (T.G.L.). We thank C.T. Wei and Dr. Y. Tang for overall assistance. Electron microscopy was conducted at the SHaRE User Facility, which is sponsored at Oak Ridge National Laboratory by the Division of Scientific User Facilities, US Department of Energy. We also acknowledge the use of the UCSD Cryo-Electron Microscopy Facility which is supported by NIH grants to Dr. Timothy S. Baker and a gift from the Agouron Institute to UCSD. NR 60 TC 14 Z9 14 U1 2 U2 37 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 DEC PY 2013 VL 61 IS 20 BP 7767 EP 7780 DI 10.1016/j.actamat.2013.09.016 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 268OF UT WOS:000328179700024 ER PT J AU Bayati, MR Molaei, R Wu, F Budai, JD Liu, Y Narayan, RJ Narayan, J AF Bayati, M. R. Molaei, R. Wu, F. Budai, J. D. Liu, Y. Narayan, R. J. Narayan, J. TI Correlation between structure and semiconductor-to-metal transition characteristics of VO2/TiO2/sapphire thin film heterostructures SO ACTA MATERIALIA LA English DT Article DE VO2; TiO2; Epitaxy; Strain; Semiconductor-to-metal transition ID X-RAY-DIFFRACTION; DISLOCATION NUCLEATION; INSULATOR-TRANSITION; THERMAL-EXPANSION; VO2; EPITAXY AB This study focuses on the role of strain and thin film epitaxy on the semiconductor-to-metal transition (SMT) characteristics of single crystalline VO2 thin films. The VO2/TiO2 heterostructures of controlled orientations were epitaxially grown on m-cut, r-cut and c-cut sapphire substrates. Detailed structural investigations were performed using high-resolution X-ray diffraction (2 theta-theta and phi scans) and high-resolution transmission electron microscopy techniques to correlate SMT properties with microstructural characteristics. Monoclinic (M-1) VO2 thin films with (1 0 0), (0 0 1) and ((2) over bar 0 1) out-of-plane orientations were grown on TiO2(1 0 1)/r-sapphire, TiO2(1 0 0)/c-sapphire and TiO2(0 0 1)/m-sapphire platforms, respectively. The in-plane alignments across the interfaces were established to be [0 1 0](1 0 0)(VO2)parallel to[0 1 0](1 0 1)(TiO2), [1 0 0](0 0 1)(VO2)parallel to[0 0 1](1 0 0)(TiO2) and [0 1 0]((2) over bar 0 1)(VO2)parallel to[0 1 0](0 0 1)(TiO2) for r-sapphire, c-sapphire and m-sapphire substrates, respectively. We were able to tune the SMT temperature of VO2 epilayers from similar to 313 K to 354 K (bulk T-c approximate to 340 K). The SMT characteristics were interpreted based upon the residual strain in the VO2 lattice, particularly along the c-axis of tetragonal VO2. This research introduces the VO2-based single crystalline heterostructures as a potential candidate for a wide range of applications where different transition temperatures are required. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Bayati, M. R.; Liu, Y.] Intel Corp, IMO SC, SC2, Santa Clara, CA 95054 USA. [Bayati, M. R.; Molaei, R.; Wu, F.; Narayan, R. J.; Narayan, J.] N Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA. [Budai, J. D.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Narayan, R. J.] Univ N Carolina, Joint Dept Biomed Engn, Raleigh, NC 27695 USA. [Narayan, R. J.] N Carolina State Univ, Raleigh, NC 27695 USA. RP Bayati, MR (reprint author), Intel Corp, IMO SC, SC2, Santa Clara, CA 95054 USA. EM mohammad.reza.bayati@intel.com RI Wu, Fan/D-9814-2014; Budai, John/R-9276-2016 OI Wu, Fan/0000-0001-5000-0592; Budai, John/0000-0002-7444-1306 FU National Science Foundation of the USA [DMR-1304607, DMR-0803663]; US DOE, Basic Energy Sciences, Materials Sciences and Engineering Division FX Financial support from National Science Foundation of the USA (DMR-1304607 and DMR-0803663) is highly appreciated. Research by J.D.B. was supported by the US DOE, Basic Energy Sciences, Materials Sciences and Engineering Division. NR 29 TC 19 Z9 19 U1 2 U2 57 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 DEC PY 2013 VL 61 IS 20 BP 7805 EP 7815 DI 10.1016/j.actamat.2013.09.019 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 268OF UT WOS:000328179700027 ER PT J AU Schaefer, BT Cheung, J Ihlefeld, JF Jones, JL Nagarajan, V AF Schaefer, Brian T. Cheung, Jeffrey Ihlefeld, Jon F. Jones, Jacob L. Nagarajan, Valanoor TI Stability and dewetting kinetics of thin gold films on Ti, TiOx and ZnO adhesion layers SO ACTA MATERIALIA LA English DT Article DE Thin films; Annealing; Confocal microscopy; Wetting ID DEPOSITION; METALS AB We present an in situ high-temperature confocal laser microscopy study on the thermal stability of 40 nm thick gold thin films grown on 40 nm Ti, TiOx and ZnO adhesion layers on (0 0 1) Si. In situ observation of the dewetting process was performed over a wide range of set temperatures (400-800 degrees C) and ramp rates (10-50 degrees C min(-1)) for each gold/adhesion layer combination. We found that significant dewetting and subsequent formation of gold islands occurs only at and above 700 degrees C for all adhesion layers. The dewetting is driven to equilibrium for gold/ZnO compared to gold/Ti and gold/TiOx as confirmed by ex situ X-ray diffraction and scanning electron microscopy characterization. Quantification of the in situ data through stretched exponential kinetic models reveals an underlying apparent activation energy of the dewetting process. This energy barrier for dewetting is higher for gold/Ti and gold/TiOx compared to gold/ZnO, thus confirming the ex situ observations. We rationalize that these apparent activation energies correspond to the underlying thermal stability of each gold/adhesion layer system. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Schaefer, Brian T.; Jones, Jacob L.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Schaefer, Brian T.; Cheung, Jeffrey; Jones, Jacob L.; Nagarajan, Valanoor] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia. [Ihlefeld, Jon F.] Sandia Natl Labs, Elect Opt & Nano Mat Dept, Albuquerque, NM 87185 USA. RP Nagarajan, V (reprint author), Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW 2052, Australia. EM nagarajan@unsw.edu.au RI valanoor, nagarajan/B-4159-2012; OI Schaefer, Brian/0000-0003-3861-5118 FU National Science Foundation [OISE-1129412, DMR-0746902]; US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The microscope at UNSW was made possible under ARC LIEF LE100100115. J.C. and V.N. thank the ARC Discovery program. This work was supported by the National Science Foundation under award numbers OISE-1129412 and DMR-0746902. The authors wish to acknowledge the technical assistance of Dr Harlan Brown-Shaklee and Sonia Huang. We thank the University of New South Wales Mark Wainwright Analytical Centre for access to the SEM and FIB in the Electron Microscopy Unit and XRD in the Solid State & Elemental Analysis Unit. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 27 TC 4 Z9 4 U1 2 U2 30 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 DEC PY 2013 VL 61 IS 20 BP 7841 EP 7848 DI 10.1016/j.actamat.2013.09.022 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 268OF UT WOS:000328179700030 ER PT J AU Jiang, W Devanathan, R Sundgren, CJ Ishimaru, M Sato, K Varga, T Manandhar, S Benyagoub, A AF Jiang, W. Devanathan, R. Sundgren, C. J. Ishimaru, M. Sato, K. Varga, T. Manandhar, S. Benyagoub, A. TI Ion tracks and microstructures in barium titanate irradiated with swift heavy ions: A combined experimental and computational study SO ACTA MATERIALIA LA English DT Article DE Swift heavy ion irradiation; Ion track; Molecular dynamics simulation; Barium titanate ID INDUCED AMORPHIZATION; DAMAGE ACCUMULATION; MOLECULAR-DYNAMICS; CRYSTAL; PYROCHLORES; TRANSITIONS; PEROVSKITE; CERAMICS; RECOVERY; ZIRCONIA AB Tetragonally structured barium titanate (BaTiO3) single crystals were irradiated using 635 MeV U-238(+) ions to fluences of 1 x 10(7), 5 x 10(10) and 1.4 x 10(12) ions cm(-2) at room temperature. Irradiated samples were characterized using ion channeling, X-ray diffraction, helium ion microscopy and transmission electron microscopy. The results show that the ion-entry spot on the surface has an amorphous core of up to similar to 10 nm in diameter, surrounded by a strained lattice structure. Satellite-like defects around smaller cores are also observed and are attributed to the imperfect epitaxial recrystallization of thermal-spike-induced amorphization. The critical value of the electronic stopping power for creating observable amorphous cores is determined to be similar to 22 keV nm(-1). Molecular dynamics simulations show an amorphous track of similar to 1.2 nm in radius under thermal energy deposition at 5 keV nm(-1); the radius increases to similar to 4.5 nm at 20 keV nm(-1). A linear fit of the core diameter as a function of the square root of the energy deposition rate suggests a reduction in the diameter by an average of similar to 8.4 nm due to thermal recrystallization if electron-phonon coupling efficiency of 100% is assumed. The simulation also reveals details of the bonding environments and shows different densities of the amorphous zones produced at different energy deposition rates. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Jiang, W.; Devanathan, R.; Sundgren, C. J.; Varga, T.; Manandhar, S.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Ishimaru, M.] Kyushu Inst Technol, Kitakyushu, Fukuoka 8048550, Japan. [Sato, K.] Tohoku Univ, Sendai, Miyagi 9808577, Japan. [Benyagoub, A.] Grand Accelerateur Natl Ions Lourds, Lab CIMAP, F-14070 Caen 5, France. RP Jiang, W (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM weilin.jiang@pnnl.gov RI Devanathan, Ram/C-7247-2008; Sato, Kazuhisa/C-1510-2011; OI Devanathan, Ram/0000-0001-8125-4237; Sato, Kazuhisa/0000-0001-9078-2541; Jiang, Weilin/0000-0001-8302-8313; Manandhar, Sandeep/0000-0001-8613-5317 FU Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, US Department of Energy (DOE) [DE-AC05-76RL01830]; LDRD project at PNNL; DOE's Office of Biological and Environmental Research and located at PNNL; "Nanotechnology Platform" of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, at the Center for Integrated Nanotechnology Support, Tohoku University; Office of Science, US DOE [DE-AC02-05CH11231]; DOE Summer Undergraduate Laboratory Internship Program FX The design and performance of the experiments and simulations in this research were supported by the Division of Materials Sciences and Engineering, Office of Basic Energy Sciences, US Department of Energy (DOE) under Contract DE-AC05-76RL01830. Manuscript preparation was supported by an LDRD project at PNNL. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. Ion irradiation and TEM were conducted at GANIL facility in France and Osaka University in Japan, respectively. FIB work was supported by "Nanotechnology Platform" of the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, at the Center for Integrated Nanotechnology Support, Tohoku University. Simulations used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science, US DOE under Contract No. DE-AC02-05CH11231. C.J.S. was supported by the DOE Summer Undergraduate Laboratory Internship Program. M.I. and K.S. wish to thank Dr. Y. Kodama for the help in TEM specimen preparation. W.J. is grateful to M. Toulemonde for stimulating discussion on the experimental work. NR 52 TC 7 Z9 7 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 DEC PY 2013 VL 61 IS 20 BP 7904 EP 7916 DI 10.1016/j.actamat.2013.09.029 PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 268OF UT WOS:000328179700036 ER PT J AU Sales, CM Grostern, A Parales, JV Parales, RE Alvarez-Cohen, L AF Sales, Christopher M. Grostern, Ariel Parales, Juanito V. Parales, Rebecca E. Alvarez-Cohen, Lisa TI Oxidation of the Cyclic Ethers 1,4-Dioxane and Tetrahydrofuran by a Monooxygenase in Two Pseudonocardia Species SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID DIOXANIVORANS STRAIN CB1190; RHODOCOCCUS SP STRAIN; METHYLOCOCCUS-CAPSULATUS; PROPANE MONOOXYGENASE; BIODEGRADATION; DEGRADATION; IDENTIFICATION; METABOLISM; BACTERIA; CULTURE AB The bacterium Pseudonocardia dioxanivorans CB1190 grows on the cyclic ethers 1,4-dioxane (dioxane) and tetrahydrofuran (THF) as sole carbon and energy sources. Prior transcriptional studies indicated that an annotated THF monooxygenase (THF MO) gene cluster, thmADBC, located on a plasmid in CB1190 is upregulated during growth on dioxane. In this work, transcriptional analysis demonstrates that upregulation of thmADBC occurs during growth on the dioxane metabolite beta-hydroxyethoxyacetic acid (HEAA) and on THF. Comparison of the transcriptomes of CB1190 grown on THF and succinate (an intermediate of THF degradation) permitted the identification of other genes involved in THF metabolism. Dioxane and THF oxidation activity of the THF MO was verified in Rhodococcus jostii RHA1 cells heterologously expressing the CB1190 thmADBC gene cluster. Interestingly, these thmADBC expression clones accumulated HEAA as a dead-end product of dioxane transformation, indicating that despite its genes being transcriptionally upregulated during growth on HEAA, the THF MO enzyme is not responsible for degradation of HEAA in CB1190. Similar activities were also observed in RHA1 cells heterologously expressing the thmADBC gene cluster from Pseudonocardia tetrahydrofuranoxydans K1. C1 [Sales, Christopher M.] Drexel Univ, Dept Civil Architectural & Environm Engn, Philadelphia, PA 19104 USA. [Sales, Christopher M.; Grostern, Ariel; Alvarez-Cohen, Lisa] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. [Parales, Juanito V.; Parales, Rebecca E.] Univ Calif Davis, Dept Microbiol, Davis, CA 95616 USA. [Alvarez-Cohen, Lisa] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Alvarez-Cohen, L (reprint author), Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. EM alvarez@ce.berkeley.edu RI Sales, Christopher/N-6560-2013; OI Sales, Christopher/0000-0002-1781-8752; Grostern, Ariel/0000-0002-9792-8977 FU Strategic Environmental Research and Development Program [SERDP ER-1417]; NIEHS Superfund Basic Research Program grant [ES04705 19] FX This project was funded by the Strategic Environmental Research and Development Program (SERDP ER-1417) and NIEHS Superfund Basic Research Program grant ES04705 19. NR 46 TC 12 Z9 12 U1 3 U2 40 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0099-2240 EI 1098-5336 J9 APPL ENVIRON MICROB JI Appl. Environ. Microbiol. PD DEC PY 2013 VL 79 IS 24 BP 7702 EP 7708 DI 10.1128/AEM.02418-13 PG 7 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA 263NF UT WOS:000327814600019 PM 24096414 ER PT J AU Clark, G Petchey, F Hawkins, S Reepmeyer, C Smith, I Masse, WB AF Clark, Geoffrey Petchey, Fiona Hawkins, Stuart Reepmeyer, Christian Smith, Ian Masse, W. Bruce TI Distribution and extirpation of pigs in Pacific Islands: a case study from Palau SO ARCHAEOLOGY IN OCEANIA LA English DT Article DE domestication; pig; Pacific; extirpation; agriculture ID RADIOCARBON AGE CALIBRATION; WESTERN PACIFIC; ISOTOPE ANALYSIS; CLIMATE-CHANGE; BONE-COLLAGEN; FAIS ISLAND; POLYNESIA; MARINE; ARCHIPELAGO; MICRONESIA AB Neolithic arrival in the Pacific involved, as in other parts of the world, the translocation of domesticated plants and animals by pottery-making cultures in prehistory. Globally uncommon, though, was the abandonment of pottery on some islands and the extirpation of the pig (Sus scrofa/verrucosus) and dog (Canis familiaris) - the two largest mammalian quadrupeds introduced to Oceania - from the subsistence and cultural systems. This paper examines the extirpation of pigs from the Palau Islands as a case study to understand why an important domesticate has such an uneven prehistoric distribution. When suids are fed agricultural produce required to sustain the human population, it has been proposed that competition and extirpation will result, especially on small islands with limited arable land. However, pigs are considered problem animals in many environments because of the damage they cause to horticultural production, particularly the effects of free-range pigs on gardens and plantations. It is suggested that extirpation and low-level animal keeping are a response to the threat that pigs pose to plant food yields and social relations. C1 [Clark, Geoffrey; Hawkins, Stuart; Reepmeyer, Christian] Australian Natl Univ, Canberra, ACT 0200, Australia. [Petchey, Fiona] Univ Waikato, Radiocarbon Dating Lab, Hamilton, New Zealand. [Smith, Ian] Univ Otago, Dept Anthropol, Christchurch, New Zealand. [Masse, W. Bruce] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Clark, G (reprint author), Australian Natl Univ, Coll Asia & Pacific, GPO Box 4, Canberra, ACT 0200, Australia. EM geoffrey.clark@anu.edu.au RI Smith, Ian/B-6463-2008 OI Reepmeyer, Christian/0000-0002-3257-0898; Smith, Ian/0000-0003-3481-6086 NR 113 TC 7 Z9 7 U1 0 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0003-8121 EI 1834-4453 J9 ARCHAEOL OCEAN JI Archaeol. Ocean. PD DEC PY 2013 VL 48 IS 3 BP 141 EP 153 DI 10.1002/arco.5012 PG 13 WC Anthropology; Archaeology; Paleontology SC Anthropology; Archaeology; Paleontology GA 263ZQ UT WOS:000327847100003 ER PT J AU Bachetti, M Rana, V Walton, DJ Barret, D Harrison, FA Boggs, SE Christensen, FE Craig, WW Fabian, AC Furst, F Grefenstette, BW Hailey, CJ Hornschemeier, A Madsen, KK Miller, JM Ptak, AF Stern, D Webb, NA Zhang, WW AF Bachetti, Matteo Rana, Vikram Walton, Dominic J. Barret, Didier Harrison, Fiona A. Boggs, Steven E. Christensen, Finn E. Craig, William W. Fabian, Andrew C. Fuerst, Felix Grefenstette, Brian W. Hailey, Charles J. Hornschemeier, Ann Madsen, Kristin K. Miller, Jon M. Ptak, Andrew F. Stern, Daniel Webb, Natalie A. Zhang, William W. TI THE ULTRALUMINOUS X-RAY SOURCES NGC 1313 X-1 AND X-2: A BROADBAND STUDY WITH NuSTAR AND XMM-Newton SO ASTROPHYSICAL JOURNAL LA English DT Article DE accretion, accretion disks; black hole physics; stars: black holes; X-rays: individual (NGC 1313 X-1, NGC 1313 X-2); X-rays: stars ID MASS BLACK-HOLES; QUASI-PERIODIC OSCILLATIONS; SUPER-EDDINGTON ACCRETION; ACTIVE GALAXIES; BINARY-SYSTEMS; ESO 243-49; SLIM DISK; VARIABILITY; STATE; SPECTRA AB We present the results of NuSTAR and XMM-Newton observations of the two ultraluminous X-ray sources: NGC 1313 X-1 and X-2. The combined spectral bandpass of the two satellites enables us to produce the first spectrum of X-1 between 0.3 and 30 keV, while X-2 is not significantly detected by NuSTAR above 10 keV. The NuSTAR data demonstrate that X-1 has a clear cutoff above 10 keV, whose presence was only marginally detectable with previous X-ray observations. This cutoff rules out the interpretation of X-1 as a black hole in a standard low/hard state, and it is deeper than predicted for the downturn of a broadened iron line in a reflection-dominated regime. The cutoff differs from the prediction of a single-temperature Comptonization model. Further, a cold disk-like blackbody component at similar to 0.3 keV is required by the data, confirming previous measurements by XMM-Newton only. We observe a spectral transition in X- 2, from a state with high luminosity and strong variability to a lower-luminosity state with no detectable variability, and we link this behavior to a transition from a super-Eddington to a sub-Eddington regime. C1 [Bachetti, Matteo; Barret, Didier; Webb, Natalie A.] Univ Toulouse, UPS OMP, IRAP, Toulouse, France. [Bachetti, Matteo; Barret, Didier; Webb, Natalie A.] CNRS, Inst Rech Astrophys & Planetol, F-31028 Toulouse 4, France. [Rana, Vikram; Walton, Dominic J.; Harrison, Fiona A.; Fuerst, Felix; Grefenstette, Brian W.; Madsen, Kristin K.] CALTECH, Cahill Ctr Astron & Astrophys, Pasadena, CA 91125 USA. [Boggs, Steven E.; Craig, William W.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Christensen, Finn E.] Tech Univ Denmark, DTU Space, Natl Space Inst, DK-2800 Lyngby, Denmark. [Craig, William W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Fabian, Andrew C.] Univ Cambridge, Inst Astron, Cambridge CB3 0HA, England. [Hailey, Charles J.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [Hornschemeier, Ann; Ptak, Andrew F.; Zhang, William W.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Miller, Jon M.] Univ Michigan, Dept Astron, Ann Arbor, MI 48109 USA. [Stern, Daniel] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. RP Bachetti, M (reprint author), Univ Toulouse, UPS OMP, IRAP, Toulouse, France. EM matteo.bachetti@irap.omp.eu RI Boggs, Steven/E-4170-2015; OI Boggs, Steven/0000-0001-9567-4224; Bachetti, Matteo/0000-0002-4576-9337; Madsen, Kristin/0000-0003-1252-4891; Rana, Vikram/0000-0003-1703-8796 FU Centre National d'Etudes Spatiales (CNES); NASA [NNG08FD60C]; National Aeronautics and Space Administration; ESA Member States; NASA FX M.B. wishes to acknowledge the support from the Centre National d'Etudes Spatiales (CNES). This work was supported under NASA Contract No. NNG08FD60C, and made use of data from the NuSTAR mission, a project led by the California Institute of Technology, managed by the Jet Propulsion Laboratory, and funded by the National Aeronautics and Space Administration. We thank the NuSTAR Operations, Software, and Calibration teams for support with the execution and analysis of these observations. This research has made use of the NuSTAR Data Analysis Software (NuSTARDAS) jointly developed by the ASI Science Data Center (ASDC, Italy) and the California Institute of Technology (USA). This work also makes use of observations obtained with XMM-Newton, an ESA science mission with instruments and contributions directly funded by ESA Member States and NASA, and of observations made by the Chandra X-ray Observatory. For timing analysis and plotting, a set of Python codes making use of the NumPy and Scipy libraries was used. For some plots, we used the Veusz software. The authors wish to thank Olivier Godet and Chris Done for interesting discussions, and the referee Matt Middleton, whose comments and suggestions substantively improved the quality of the manuscript. NR 71 TC 64 Z9 64 U1 1 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD DEC 1 PY 2013 VL 778 IS 2 AR 163 DI 10.1088/0004-637X/778/2/163 PG 11 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 262UH UT WOS:000327762800078 ER PT J AU Shen, Y McBride, CK White, M Zheng, Z Myers, AD Guo, H Kirkpatrick, JA Padmanabhan, N Parejko, JK Ross, NP Schlegel, DJ Schneider, DP Streblyanska, A Swanson, MEC Zehavi, I Pan, K Bizyaev, D Brewington, H Ebelke, G Malanushenko, V Malanushenko, E Oravetz, D Simmons, A Snedden, S AF Shen, Yue McBride, Cameron K. White, Martin Zheng, Zheng Myers, Adam D. Guo, Hong Kirkpatrick, Jessica A. Padmanabhan, Nikhil Parejko, John K. Ross, Nicholas P. Schlegel, David J. Schneider, Donald P. Streblyanska, Alina Swanson, Molly E. C. Zehavi, Idit Pan, Kaike Bizyaev, Dmitry Brewington, Howard Ebelke, Garrett Malanushenko, Viktor Malanushenko, Elena Oravetz, Daniel Simmons, Audrey Snedden, Stephanie TI CROSS-CORRELATION OF SDSS DR7 QUASARS AND DR10 BOSS GALAXIES: THE WEAK LUMINOSITY DEPENDENCE OF QUASAR CLUSTERING AT z similar to 0.5 SO ASTROPHYSICAL JOURNAL LA English DT Article DE black hole physics; cosmology: observations; galaxies: active; large-scale structure of universe; quasars: general; surveys ID DIGITAL-SKY-SURVEY; OSCILLATION SPECTROSCOPIC SURVEY; SUPERMASSIVE BLACK-HOLES; HALO OCCUPATION DISTRIBUTION; ACTIVE GALACTIC NUCLEI; DARK-MATTER HALOES; PHOTOMETRICALLY CLASSIFIED QUASARS; QSO REDSHIFT SURVEY; DATA RELEASE 9; LARGE-SCALE STRUCTURE AB We present the measurement of the two-point cross-correlation function (CCF) of 8198 Sloan Digital Sky Survey Data Release 7 quasars and 349,608 Data Release 10 CMASS galaxies from the Baryonic Oscillation Spectroscopic Survey at 0.3 < z < 0.9. The CCF can be reasonably well fit by a power-law model.QG(r) = (r/r0)-. on projected scales of rp = 2-25 h(-1) Mpc with r(0) = 6.61 +/- 0.25 h(-1) Mpc and gamma = 1.69 +/- 0.07. We estimate a quasar linear bias of b(Q) = 1.38 +/- 0.10 at < z > = 0.53 from the CCF measurements, which corresponds to a characteristic host halo mass of similar to 4 x 10(12) h(-1) M-circle dot, compared with a similar to 10(13) h(-1) M-circle dot characteristic host halo mass for CMASS galaxies. Based on the clustering measurements, most quasars at (z) over barz similar to 0.5 are not the descendants of their higher luminosity counterparts at higher redshift, which would have evolved into more massive and more biased systems at low redshift. We divide the quasar sample in luminosity and constrain the luminosity dependence of quasar bias to be dbQ/d logL = 0.20 +/- 0.34 or 0.11 +/- 0.32 (depending on different luminosity divisions) for quasar luminosities -23.5 > Mi (z = 2) > -25.5, implying a weak luminosity dependence of clustering for luminous quasars at (z) over barz similar to 0.5. We compare our measurements with theoretical predictions, halo occupation distribution (HOD) models, and mock catalogs. These comparisons suggest that quasars reside in a broad range of host halos. The host halo mass distributions significantly overlap with each other for quasars at different luminosities, implying a poor correlation between halo mass and instantaneous quasar luminosity. We also find that the quasar HOD parameterization is largely degenerate such that different HODs can reproduce the CCF equally well, but with different satellite fractions and host halo mass distributions. These results highlight the limitations and ambiguities in modeling the distribution of quasars with the standard HOD approach. C1 [Shen, Yue; McBride, Cameron K.; Swanson, Molly E. C.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Shen, Yue] Carnegie Observ, Pasadena, CA 91101 USA. [White, Martin; Kirkpatrick, Jessica A.; Ross, Nicholas P.; Schlegel, David J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [White, Martin; Kirkpatrick, Jessica A.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [White, Martin] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [Zheng, Zheng] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA. [Myers, Adam D.] Univ Wyoming, Dept Phys & Astron, Laramie, WY 82071 USA. [Guo, Hong; Zehavi, Idit] Case Western Reserve Univ, Dept Astron, Cleveland, OH 44106 USA. [Padmanabhan, Nikhil; Parejko, John K.] Yale Univ, Yale Ctr Astron & Astrophys, New Haven, CT 06520 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. [Streblyanska, Alina] Inst Astrofis Canarias, E-38200 San Cristobal la Laguna, Tenerife, Spain. [Streblyanska, Alina] Univ La Laguna, Dept Astrofis, E-38206 Tenerife, Spain. [Pan, Kaike; Bizyaev, Dmitry; Brewington, Howard; Ebelke, Garrett; Malanushenko, Viktor; Malanushenko, Elena; Oravetz, Daniel; Simmons, Audrey; Snedden, Stephanie] Apache Point Observ, Sunspot, NM 88349 USA. RP Shen, Y (reprint author), Harvard Smithsonian Ctr Astrophys, 60 Garden St,MS-51, Cambridge, MA 02138 USA. RI Guo, Hong/J-5797-2015; White, Martin/I-3880-2015 OI Guo, Hong/0000-0003-4936-8247; White, Martin/0000-0001-9912-5070 NR 139 TC 33 Z9 34 U1 1 U2 9 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD DEC 1 PY 2013 VL 778 IS 2 AR UNSP 98 DI 10.1088/0004-637X/778/2/98 PG 22 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 262UH UT WOS:000327762800013 ER PT J AU Tinker, JL Leauthaud, A Bundy, K George, MR Behroozi, P Massey, R Rhodes, J Wechsler, RH AF Tinker, Jeremy L. Leauthaud, Alexie Bundy, Kevin George, Matthew R. Behroozi, Peter Massey, Richard Rhodes, Jason Wechsler, Risa H. TI EVOLUTION OF THE STELLAR-TO-DARK MATTER RELATION: SEPARATING STAR-FORMING AND PASSIVE GALAXIES FROM z=1 TO 0 SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmology: observations; galaxies: evolution; galaxies: halos ID HALO OCCUPATION DISTRIBUTION; DIGITAL SKY SURVEY; ACTIVE GALACTIC NUCLEI; LUMINOUS RED GALAXIES; INITIAL MASS FUNCTION; LARGE-SCALE STRUCTURE; FIELD GALAXIES; REDSHIFT SURVEY; FORMATION HISTORIES; COMPREHENSIVE ANALYSIS AB We use measurements of the stellar mass function, galaxy clustering, and galaxy-galaxy lensing within the COSMOS survey to constrain the stellar-to-halo mass relation (SHMR) of star forming and quiescent galaxies over the redshift range z = [0.2,1.0]. For massive galaxies, M* >= 10(10.6) M-circle dot, our results indicate that star-forming galaxies grow proportionately as fast as their dark matter halos while quiescent galaxies are outpaced by dark matter growth. At lower masses, there is minimal difference in the SHMRs, implying that the majority low-mass quiescent galaxies have only recently been quenched of their star formation. Our analysis also affords a breakdown of all COSMOS galaxies into the relative numbers of central and satellite galaxies for both populations. At z = 1, satellite galaxies dominate the red sequence below the knee in the stellar mass function. But the number of quiescent satellites exhibits minimal redshift evolution; all evolution in the red sequence is due to low-mass central galaxies being quenched of their star formation. At M* similar to 10(10) M-circle dot , the fraction of central galaxies on the red sequence increases by a factor of 10 over our redshift baseline, while the fraction of quenched satellite galaxies at that mass is constant with redshift. We define a "migration rate" to the red sequence as the time derivative of the passive galaxy abundances. We find that the migration rate of central galaxies to the red sequence increases by nearly an order of magnitude from z = 1 to z = 0. These results imply that the efficiency of quenching star formation for centrals is increasing with cosmic time, while the mechanisms that quench the star formation of satellite galaxies in groups and clusters is losing efficiency. C1 [Tinker, Jeremy L.] NYU, Dept Phys, Ctr Cosmol & Particle Phys, New York, NY 10003 USA. [Leauthaud, Alexie; Bundy, Kevin] Univ Tokyo, Todai Inst Adv Study, WPI, Kavli IPMU, Kashiwa, Chiba 2778583, Japan. [George, Matthew R.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. [George, Matthew R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Behroozi, Peter; Wechsler, Risa H.] Stanford Univ, Dept Phys, Kavli Inst Particle Astrophys & Cosmol, Stanford, CA 94305 USA. [Behroozi, Peter; Wechsler, Risa H.] SLAC Natl Accelerator Lab, Stanford, CA 94305 USA. [Massey, Richard] Univ Durham, Inst Computat Cosmol, Durham DH1 3LE, England. [Rhodes, Jason] CALTECH, Pasadena, CA 91125 USA. [Rhodes, Jason] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. RP Tinker, JL (reprint author), NYU, Dept Phys, Ctr Cosmol & Particle Phys, 4 Washington Pl, New York, NY 10003 USA. EM jeremy.tinker@nyu.edu OI Massey, Richard/0000-0002-6085-3780 FU World Premier International Research Center Initiative (WPI Initiative); MEXT, Japan; NASA [HST-GO-09822] FX We thank the referee for many helpful comments and suggestions that have improved this work. This work was supported by World Premier International Research Center Initiative (WPI Initiative), MEXT, Japan. The HST COSMOS Treasury program was supported through NASA grant HST-GO-09822. We wish to thank Tony Roman, Denise Taylor, and David Soderblom for their assistance in planning and scheduling of the extensive COSMOS observations. We gratefully acknowledge the contributions of the entire COSMOS collaboration consisting of more than 70 scientists. More information on the COSMOS survey is available at http://cosmos.astro.caltech.edu/. It is a pleasure the acknowledge the excellent services provided by the NASA IPAC/IRSA staff (Anastasia Laity, Anastasia Alexov, Bruce Berriman and John Good) in providing online archive and server capabilities for the COSMOS data-sets. NR 103 TC 46 Z9 46 U1 0 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD DEC 1 PY 2013 VL 778 IS 2 AR 93 DI 10.1088/0004-637X/778/2/93 PG 18 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 262UH UT WOS:000327762800008 ER PT J AU Vallinotto, A AF Vallinotto, Alberto TI THE SYNERGY BETWEEN THE DARK ENERGY SURVEY AND THE SOUTH POLE TELESCOPE SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmological parameters; dark energy; large-scale structure of universe ID MICROWAVE; SHEAR; BIAS AB The Dark Energy Survey (DES) has recently completed its science verification (SV) phase, collecting data over 150 deg(2) of sky. In this work we analyze to what extent it is beneficial to supplement the analysis of DES data with cosmic microwave background (CMB) lensing data. We provide forecasts for both DES-SV and for the full survey covering 5000 deg(2). We show that data presently available from DES-SV and SPT-SZ would allow a similar to 8% measurement of the linear galaxy bias in three out of four redshift bins. We further show that a joint analysis of cosmic shear, galaxy density, and CMB lensing data allows to break the degeneracy between the shear multiplicative bias, the linear galaxy bias, and the normalization of the matter power spectrum. We show that these observables can thus be self-calibrated to the percent or sub-percent level, depending on the quality of available data and the fraction of overlap of the footprints and priors included in the analysis. C1 [Vallinotto, Alberto] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Vallinotto, Alberto] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Vallinotto, A (reprint author), Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. EM avallinotto@lbl.gov FU DOE [DE-SC-0007867] FX A special thanks goes to Gil Holder and Gabrielle Simard for providing the CMB lensing noise curves, as without their help such detailed work would not have been possible. It is also a pleasure to thank Salman Habib, Katrin Heitmann, Uros Seljak, Eric Linder, Sudeep Das, Scott Dodelson, Hee-Jong Seo, and Carlos Cunha for very useful discussions and comments during different stages of this work. Finally, I also thank the Kavli Institute for Cosmological Physics and the Department of Astronomy and Astrophysics at the University of Chicago, Argonne National Laboratory, and the Institute for the Early Universe at Ewha Womans University for their hospitality during the various stages of this project. This work has been supported by DOE grant DE-SC-0007867. NR 17 TC 10 Z9 10 U1 0 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD DEC 1 PY 2013 VL 778 IS 2 AR 108 DI 10.1088/0004-637X/778/2/108 PG 4 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 262UH UT WOS:000327762800023 ER PT J AU Ackermann, M Ajello, M Allafort, A Atwood, WB Baldini, L Ballet, J Barbiellini, G Bastieri, D Bechtol, K Belfiore, A Bellazzini, R Bernieri, E Bissaldi, E Bloom, ED Bonamente, E Brandt, TJ Bregeon, J Brigida, M Bruel, P Buehler, R Burnett, TH Buson, S Caliandro, GA Cameron, RA Campana, R Caraveo, PA Casandjian, JM Cavazzuti, E Cecchi, C Charles, E Chaves, RCG Chekhtman, A Cheung, CC Chiang, J Chiaro, G Ciprini, S Claus, R Cohen-Tanugi, J Cominsky, LR Conrad, J Cutini, S D'Ammando, F De Angelis, A De Palma, F Dermer, CD Desiante, R Digel, SW Di Venere, L Drell, PS Drlica-Wagner, A Favuzzi, C Fegan, SJ Ferrara, EC Focke, WB Fortin, P Franckowiak, A Funk, S Fusco, P Gargano, F Gasparrini, D Gehrels, N Germani, S Giglietto, N Giommi, P Giordano, F Giroletti, M Godfrey, G Gomez-Vargas, GA Grenier, IA Guiriec, S Hadasch, D Hanabata, Y Harding, AK Hayashida, M Hays, E Hewitt, J Hill, AB Horan, D Hughes, RE Jogler, T Johannesson, G Johnson, AS Johnson, TJ Johnson, WN Kamae, T Kataoka, J Kawano, T Knodlseder, J Kuss, M Lande, J Larsson, S Latronico, L Lemoine-Goumard, M Longo, F Loparco, F Lott, B Lovellette, MN Lubrano, P Massaro, E Mayer, M Mazziotta, MN McEnery, JE Mehault, J Michelson, PF Mizuno, T Moiseev, AA Monzani, ME Morselli, A Moskalenko, IV Murgia, S Nemmen, R Nuss, E Ohsugi, T Okumura, A Orienti, M Ormes, JF Paneque, D Perkins, JS Pesce-Rollins, M Piron, F Pivato, G Porter, TA Raino, S Razzano, M Reimer, A Reimer, O Reposeur, T Ritz, S Romani, RW Roth, M Parkinson, PMS Schulz, A Sgro, C Siskind, EJ Smith, DA Spandre, G Spinelli, P Stawarz, L Strong, AW Suson, DJ Takahashi, H Thayer, JG Thayer, JB Thompson, DJ Tibaldo, L Tinivella, M Torres, DF Tosti, G Troja, E Uchiyama, Y Usher, TL Vandenbroucke, J Vasileiou, V Vianello, G Vitale, V Werner, M Winer, BL Wood, KS Wood, M AF Ackermann, M. Ajello, M. Allafort, A. Atwood, W. B. Baldini, L. Ballet, J. Barbiellini, G. Bastieri, D. Bechtol, K. Belfiore, A. Bellazzini, R. Bernieri, E. Bissaldi, E. Bloom, E. D. Bonamente, E. Brandt, T. J. Bregeon, J. Brigida, M. Bruel, P. Buehler, R. Burnett, T. H. Buson, S. Caliandro, G. A. Cameron, R. A. Campana, R. Caraveo, P. A. Casandjian, J. M. Cavazzuti, E. Cecchi, C. Charles, E. Chaves, R. C. G. Chekhtman, A. Cheung, C. C. Chiang, J. Chiaro, G. Ciprini, S. Claus, R. Cohen-Tanugi, J. Cominsky, L. R. Conrad, J. Cutini, S. D'Ammando, F. De Angelis, A. De Palma, F. Dermer, C. D. Desiante, R. Digel, S. W. Di Venere, L. Drell, P. S. Drlica-Wagner, A. Favuzzi, C. Fegan, S. J. Ferrara, E. C. Focke, W. B. Fortin, P. Franckowiak, A. Funk, S. Fusco, P. Gargano, F. Gasparrini, D. Gehrels, N. Germani, S. Giglietto, N. Giommi, P. Giordano, F. Giroletti, M. Godfrey, G. Gomez-Vargas, G. A. Grenier, I. A. Guiriec, S. Hadasch, D. Hanabata, Y. Harding, A. K. Hayashida, M. Hays, E. Hewitt, J. Hill, A. B. Horan, D. Hughes, R. E. Jogler, T. Johannesson, G. Johnson, A. S. Johnson, T. J. Johnson, W. N. Kamae, T. Kataoka, J. Kawano, T. Knodlseder, J. Kuss, M. Lande, J. Larsson, S. Latronico, L. Lemoine-Goumard, M. Longo, F. Loparco, F. Lott, B. Lovellette, M. N. Lubrano, P. Massaro, E. Mayer, M. Mazziotta, M. N. McEnery, J. E. Mehault, J. Michelson, P. F. Mizuno, T. Moiseev, A. A. Monzani, M. E. Morselli, A. Moskalenko, I. V. Murgia, S. Nemmen, R. Nuss, E. Ohsugi, T. Okumura, A. Orienti, M. Ormes, J. F. Paneque, D. Perkins, J. S. Pesce-Rollins, M. Piron, F. Pivato, G. Porter, T. A. Raino, S. Razzano, M. Reimer, A. Reimer, O. Reposeur, T. Ritz, S. Romani, R. W. Roth, M. Parkinson, P. M. Saz Schulz, A. Sgro, C. Siskind, E. J. Smith, D. A. Spandre, G. Spinelli, P. Stawarz, Lukasz Strong, A. W. Suson, D. J. Takahashi, H. Thayer, J. G. Thayer, J. B. Thompson, D. J. Tibaldo, L. Tinivella, M. Torres, D. F. Tosti, G. Troja, E. Uchiyama, Y. Usher, T. L. Vandenbroucke, J. Vasileiou, V. Vianello, G. Vitale, V. Werner, M. Winer, B. L. Wood, K. S. Wood, M. TI THE FIRST FERMI-LAT CATALOG OF SOURCES ABOVE 10 GeV SO ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES LA English DT Article DE catalogs; gamma rays: general ID LARGE-AREA TELESCOPE; GAMMA-RAY EMISSION; PULSAR WIND NEBULA; BLIND FREQUENCY SEARCHES; NANCAY RADIO TELESCOPE; SUPERNOVA REMNANT; SPACE-TELESCOPE; MILLISECOND PULSARS; CRAB PULSAR; MULTIWAVELENGTH OBSERVATIONS AB We present a catalog of gamma-ray sources at energies above 10 GeV based on data from the Large Area Telescope (LAT) accumulated during the first 3 yr of the Fermi Gamma-ray Space Telescope mission. The first Fermi catalog of > 10 GeV sources (1FHL) has 514 sources. For each source we present location, spectrum, a measure of variability, and associations with cataloged sources at other wavelengths. We found that 449 (87%) could be associated with known sources, of which 393 (76% of the 1FHL sources) are active galactic nuclei. Of the 27 sources associated with known pulsars, we find 20 (12) to have significant pulsations in the range > 10 GeV (> 25 GeV). In this work we also report that, at energies above 10 GeV, unresolved sources account for 27% +/- 8% of the isotropic. gamma-ray background, while the unresolved Galactic population contributes only at the few percent level to the Galactic diffuse background. We also highlight the subset of the 1FHL sources that are best candidates for detection at energies above 50-100 GeV with current and future ground-based gamma-ray observatories. C1 [Ackermann, M.; Buehler, R.; Mayer, M.] Deutsch Elektronen Synchrotron DESY, D-15738 Zeuthen, Germany. [Ajello, M.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Allafort, A.; Bechtol, K.; Bloom, E. D.; Caliandro, G. A.; Cameron, R. A.; Charles, E.; Chiang, J.; Claus, R.; Digel, S. W.; Drell, P. S.; Focke, W. B.; Franckowiak, A.; Funk, S.; Godfrey, G.; Hill, A. B.; Jogler, T.; Johnson, A. S.; Kamae, T.; Lande, J.; Michelson, P. F.; Monzani, M. E.; Moskalenko, I. V.; Okumura, A.; Paneque, D.; Porter, T. A.; Reimer, A.; Reimer, O.; Romani, R. W.; Thayer, J. G.; Thayer, J. B.; Tibaldo, L.; Usher, T. L.; Vandenbroucke, J.; Vianello, G.; Wood, M.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Dept Phys, WW Hansen Expt Phys Lab, Stanford, CA 94305 USA. [Allafort, A.; Bechtol, K.; Bloom, E. D.; Caliandro, G. A.; Cameron, R. A.; Charles, E.; Chiang, J.; Claus, R.; Digel, S. W.; Drell, P. S.; Focke, W. B.; Franckowiak, A.; Funk, S.; Godfrey, G.; Hill, A. B.; Jogler, T.; Johnson, A. S.; Kamae, T.; Lande, J.; Michelson, P. F.; Monzani, M. E.; Moskalenko, I. V.; Okumura, A.; Paneque, D.; Porter, T. A.; Reimer, A.; Reimer, O.; Romani, R. W.; Thayer, J. G.; Thayer, J. B.; Tibaldo, L.; Usher, T. L.; Vandenbroucke, J.; Vianello, G.; Wood, M.] Stanford Univ, SLAC Natl Accelerator Lab, Stanford, CA 94305 USA. [Atwood, W. B.; Belfiore, A.; Ritz, S.; Parkinson, P. M. Saz] Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Dept Phys, Santa Cruz, CA 95064 USA. [Atwood, W. B.; Belfiore, A.; Ritz, S.; Parkinson, P. M. Saz] Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA. [Baldini, L.] Univ Pisa, I-56127 Pisa, Italy. [Baldini, L.] Ist Nazl Fis Nucl, Sez Pisa, I-56127 Pisa, Italy. [Ballet, J.; Casandjian, J. M.; Chaves, R. C. G.; Grenier, I. A.] Univ Paris Diderot, CNRS, CEA IRFU, Lab AIM,Serv Astrophys,CEA Saclay, F-91191 Gif Sur Yvette, France. [Barbiellini, G.; Desiante, R.; Longo, F.] Ist Nazl Fis Nucl, Sez Trieste, I-34127 Trieste, Italy. [Barbiellini, G.; Longo, F.] Univ Trieste, Dipartimento Fis, I-34127 Trieste, Italy. [Bastieri, D.; Buson, S.] Ist Nazl Fis Nucl, Sez Padova, I-35131 Padua, Italy. [Bastieri, D.; Buson, S.; Chiaro, G.; Pivato, G.] Univ Padua, Dipartimento Fis & Astron G Galilei, I-35131 Padua, Italy. [Belfiore, A.] Univ Pavia, I-27100 Pavia, Italy. [Belfiore, A.; Caraveo, P. A.] INAF Ist Astrofis Spaziale & Fis Cosm, I-20133 Milan, Italy. [Bellazzini, R.; Bregeon, J.; Kuss, M.; Pesce-Rollins, M.; Razzano, M.; Sgro, C.; Spandre, G.; Tinivella, M.] Ist Nazl Fis Nucl, Sez Pisa, I-56127 Pisa, Italy. [Bernieri, E.] Ist Nazl Fis Nucl, Lab Nazl Frascati, I-00044 Frascati, Roma, Italy. [Bernieri, E.] Univ Roma Tre, Dipartimento Fis, I-00146 Rome, Italy. [Bissaldi, E.] Ist Nazl Fis Nucl, Sez Trieste, I-34127 Trieste, Italy. [Bissaldi, E.] Univ Trieste, I-34127 Trieste, Italy. [Bonamente, E.; Cecchi, C.; Germani, S.; Lubrano, P.; Tosti, G.] Ist Nazl Fis Nucl, Sez Perugia, I-06123 Perugia, Italy. [Bonamente, E.; Cecchi, C.; Germani, S.; Lubrano, P.; Tosti, G.] Univ Perugia, Dipartimento Fis, I-06123 Perugia, Italy. [Brandt, T. J.; Ferrara, E. C.; Gehrels, N.; Guiriec, S.; Harding, A. K.; Hays, E.; Hewitt, J.; McEnery, J. E.; Nemmen, R.; Perkins, J. S.; Thompson, D. J.; Troja, E.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Brigida, M.; De Palma, F.; Di Venere, L.; Favuzzi, C.; Fusco, P.; Giglietto, N.; Giordano, F.; Loparco, F.; Raino, S.; Spinelli, P.] Univ Bari, Dipartimento Fis M Merlin, I-70126 Bari, Italy. [Brigida, M.; De Palma, F.; Di Venere, L.; Favuzzi, C.; Fusco, P.; Giglietto, N.; Giordano, F.; Loparco, F.; Raino, S.; Spinelli, P.] Politecn Bari, I-70126 Bari, Italy. [Brigida, M.; De Palma, F.; Favuzzi, C.; Fusco, P.; Gargano, F.; Giglietto, N.; Giordano, F.; Loparco, F.; Mazziotta, M. N.; Raino, S.; Spinelli, P.] Ist Nazl Fis Nucl, Sez Bari, I-70126 Bari, Italy. [Bruel, P.; Fegan, S. J.; Horan, D.] Ecole Polytech, CNRS, IN2P3, Lab Leprince Ringuet, F-91128 Palaiseau, France. [Burnett, T. H.; Roth, M.] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Campana, R.] INAF IASF Bologna, I-40129 Bologna, Italy. [Cavazzuti, E.; Ciprini, S.; Cutini, S.; Gasparrini, D.; Giommi, P.] ASI, Sci Data Ctr, I-00044 Frascati, Roma, Italy. [Chekhtman, A.] George Mason Univ, Coll Sci, Ctr Earth Observing & Space Res, Fairfax, VA 22030 USA. [Cheung, C. C.; Dermer, C. D.; Johnson, W. N.; Lovellette, M. N.; Wood, K. S.] Naval Res Lab, Div Space Sci, Washington, DC 20375 USA. [Ciprini, S.; Cutini, S.; Gasparrini, D.] Osserv Astron Roma, Ist Nazl Astrofis, I-00040 Monte Porzio Catone, Roma, Italy. [Cohen-Tanugi, J.; Nuss, E.; Piron, F.; Vasileiou, V.] Univ Montpellier 2, CNRS, IN2P3, Lab Universe & Particules Montpellier, F-34095 Montpellier, France. [Cominsky, L. R.] Sonoma State Univ, Dept Phys & Astron, Rohnert Pk, CA 94928 USA. [Conrad, J.; Larsson, S.] Stockholm Univ, Dept Phys, AlbaNova, SE-10691 Stockholm, Sweden. [Conrad, J.; Larsson, S.] Oskar Klein Ctr Cosmoparticle Phys, AlbaNova, SE-10691 Stockholm, Sweden. [Conrad, J.] Royal Swedish Acad Sci, SE-10405 Stockholm, Sweden. [D'Ammando, F.; Giroletti, M.; Orienti, M.] INAF Ist Radioastron, I-40129 Bologna, Italy. [De Angelis, A.; Drlica-Wagner, A.] Univ Udine, Dipartimento Fis, I-33100 Udine, Italy. [De Angelis, A.; Drlica-Wagner, A.] Ist Nazl Fis Nucl, Sez Trieste, Grp Collegato Udine, I-33100 Udine, Italy. Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Fortin, P.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Morselli, A.; Vitale, V.] Ist Nazl Fis Nucl, Sez Roma Tor Vergata, I-00133 Rome, Italy. [Gomez-Vargas, G. A.] Univ Autonoma Madrid, Dept Fis Teor, E-28049 Madrid, Spain. [Gomez-Vargas, G. A.] Univ Autonoma Madrid, Inst Fis Teor IFT UAM CSIC, E-28049 Madrid, Spain. [Hadasch, D.; Reimer, A.; Reimer, O.; Werner, M.] Leopold Franzens Univ Innsbruck, Inst Astro & Teilchenphys, A-6020 Innsbruck, Austria. [Hadasch, D.; Reimer, A.; Reimer, O.; Werner, M.] Leopold Franzens Univ Innsbruck, Inst Theoret Phys, A-6020 Innsbruck, Austria. [Hanabata, Y.; Hayashida, M.] Univ Tokyo, Inst Cosm Ray Res, Kashiwa, Chiba 2778582, Japan. [Hill, A. B.] Univ Southampton, Sch Phys & Astron, Southampton SO17 1BJ, Hants, England. [Hughes, R. E.; Winer, B. L.] Ohio State Univ, Dept Phys, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA. [Johannesson, G.] Univ Iceland, Inst Sci, IS-107 Reykjavik, Iceland. [Johnson, T. J.] Natl Acad Sci, Natl Res Council Res Associate, Washington, DC 20001 USA. [Kataoka, J.] Waseda Univ, Res Inst Sci & Engn, Shinjuku Ku, Tokyo 1698555, Japan. [Kawano, T.; Takahashi, H.] Hiroshima Univ, Dept Phys Sci, Hiroshima 7398526, Japan. [Knodlseder, J.] CNRS, IRAP, F-31028 Toulouse 4, France. [Knodlseder, J.] Univ Toulouse, GAHEC, IRAP, UPS OMP, F-31028 Toulouse, France. [Paneque, D.] Stockholm Univ, Dept Astron, SE-10691 Stockholm, Sweden. [Latronico, L.] Ist Nazl Fis Nucl, Sez Torino, I-10125 Turin, Italy. [Lemoine-Goumard, M.; Lott, B.; Mehault, J.; Reposeur, T.; Smith, D. A.] Univ Bordeaux 1, Ctr Etud Nucl Bordeaux Gradignan, IN2P3, CNRS, F-33175 Gradignan, France. [Massaro, E.] Univ Roma La Sapienza, Dept Phys, I-00185 Rome, Italy. [McEnery, J. E.; Moiseev, A. A.; Troja, E.] Univ Maryland, Dept Phys, College Pk, MD 20742 USA. [McEnery, J. E.; Moiseev, A. A.; Troja, E.] Univ Maryland, Dept Astron, College Pk, MD 20742 USA. [Mizuno, T.; Ohsugi, T.] Hiroshima Univ, Hiroshima Astrophys Sci Ctr, Hiroshima 7398526, Japan. [Moiseev, A. A.] CRESST, Greenbelt, MD 20771 USA. [Moiseev, A. A.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. [Murgia, S.] Univ Calif Irvine, Dept Phys & Astron, Ctr Cosmol, Irvine, CA 92697 USA. [Okumura, A.] Nagoya Univ, Solar Terr Environm Lab, Nagoya, Aichi 4648601, Japan. [Ormes, J. F.] Univ Denver, Dept Phys & Astron, Denver, CO 80208 USA. [Paneque, D.] Max Planck Inst Phys & Astrophys, D-80805 Munich, Germany. [Parkinson, P. M. Saz] Univ Hong Kong, Dept Phys, Hong Kong, Hong Kong, Peoples R China. [Siskind, E. J.] NYCB Real Time Comp Inc, Lattingtown, NY 11560 USA. [Stawarz, Lukasz] JAXA, Inst Space & Astronaut Sci, Chuo Ku, Sagamihara, Kanagawa 2525210, Japan. [Stawarz, Lukasz] Jagiellonian Univ, Astron Observ, PL-30244 Krakow, Poland. [Schulz, A.; Strong, A. W.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany. [Suson, D. J.] Purdue Univ Calumet, Dept Chem & Phys, Hammond, IN 46323 USA. [Torres, D. F.] Inst Ciencies Espai IEEE CSIC, E-08193 Barcelona, Spain. [Gomez-Vargas, G. A.] ICREA, E-08010 Barcelona, Spain. [Vianello, G.] CIFS, I-10133 Turin, Italy. [Vitale, V.] Univ Roma Tor Vergata, Dipartimento Fis, I-00133 Rome, Italy. RP Ackermann, M (reprint author), Deutsch Elektronen Synchrotron DESY, D-15738 Zeuthen, Germany. EM digel@stanford.edu; fortin@veritas.sao.arizona.edu; dpaneque@mppmu.mpg.de RI Hays, Elizabeth/D-3257-2012; Mazziotta, Mario /O-8867-2015; Gargano, Fabio/O-8934-2015; giglietto, nicola/I-8951-2012; Johnson, Neil/G-3309-2014; Reimer, Olaf/A-3117-2013; Morselli, Aldo/G-6769-2011; Nemmen, Rodrigo/O-6841-2014; Funk, Stefan/B-7629-2015; Gomez-Vargas, German/C-7138-2015; Campana, Riccardo/F-5272-2015; Johannesson, Gudlaugur/O-8741-2015; Loparco, Francesco/O-8847-2015; Moskalenko, Igor/A-1301-2007; Sgro, Carmelo/K-3395-2016; Bissaldi, Elisabetta/K-7911-2016; Torres, Diego/O-9422-2016; Di Venere, Leonardo/C-7619-2017; OI Mazziotta, Mario /0000-0001-9325-4672; Gargano, Fabio/0000-0002-5055-6395; giglietto, nicola/0000-0002-9021-2888; Reimer, Olaf/0000-0001-6953-1385; Morselli, Aldo/0000-0002-7704-9553; Funk, Stefan/0000-0002-2012-0080; Campana, Riccardo/0000-0002-4794-5453; Johannesson, Gudlaugur/0000-0003-1458-7036; Loparco, Francesco/0000-0002-1173-5673; Moskalenko, Igor/0000-0001-6141-458X; Bissaldi, Elisabetta/0000-0001-9935-8106; Torres, Diego/0000-0002-1522-9065; Di Venere, Leonardo/0000-0003-0703-824X; giommi, paolo/0000-0002-2265-5003; Caraveo, Patrizia/0000-0003-2478-8018; Sgro', Carmelo/0000-0001-5676-6214; SPINELLI, Paolo/0000-0001-6688-8864; Hill, Adam/0000-0003-3470-4834; Bastieri, Denis/0000-0002-6954-8862; Pesce-Rollins, Melissa/0000-0003-1790-8018; orienti, monica/0000-0003-4470-7094; Giroletti, Marcello/0000-0002-8657-8852; Gasparrini, Dario/0000-0002-5064-9495; Baldini, Luca/0000-0002-9785-7726; Larsson, Stefan/0000-0003-0716-107X NR 131 TC 85 Z9 87 U1 1 U2 25 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0067-0049 EI 1538-4365 J9 ASTROPHYS J SUPPL S JI Astrophys. J. Suppl. Ser. PD DEC PY 2013 VL 209 IS 2 AR UNSP 34 DI 10.1088/0067-0049/209/2/34 PG 34 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 266YG UT WOS:000328059500016 ER PT J AU Ashby, MLN Stanford, SA Brodwin, M Gonzalez, AH Martinez-Manso, J Bartlett, JG Benson, BA Bleem, LE Crawford, TM Dey, A Dressler, A Eisenhardt, PRM Galametz, A Jannuzi, BT Marrone, DP Mei, S Muzzin, A Pacaud, F Pierre, M Stern, D Vieira, JD AF Ashby, M. L. N. Stanford, S. A. Brodwin, M. Gonzalez, A. H. Martinez-Manso, J. Bartlett, J. G. Benson, B. A. Bleem, L. E. Crawford, T. M. Dey, A. Dressler, A. Eisenhardt, P. R. M. Galametz, A. Jannuzi, B. T. Marrone, D. P. Mei, S. Muzzin, A. Pacaud, F. Pierre, M. Stern, D. Vieira, J. D. TI THE SPITZER SOUTH POLE TELESCOPE DEEP FIELD: SURVEY DESIGN AND INFRARED ARRAY CAMERA CATALOGS SO ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES LA English DT Article DE catalogs; galaxies: clusters: general; infrared: galaxies; surveys ID IRAC SHALLOW SURVEY; GALAXY CLUSTERS; SUNYAEV-ZELDOVICH; SPACE-TELESCOPE; MASS FRACTIONS; SKY; PERFORMANCE; MODEL; GAS; CALIBRATION AB The Spitzer South Pole Telescope Deep Field (SSDF) is a wide-area survey using Spitzer's Infrared Array Camera (IRAC) to cover 94 deg(2) of extragalactic sky, making it the largest IRAC survey completed to date outside the Milky Way midplane. The SSDF is centered at (alpha, delta) = (23:30, -55:00), in a region that combines observations spanning a broad wavelength range from numerous facilities. These include millimeter imaging from the South Pole Telescope, far-infrared observations from Herschel/SPIRE, X-ray observations from the XMM XXL survey, near-infrared observations from the VISTA Hemisphere Survey, and radio-wavelength imaging from the Australia Telescope Compact Array, in a panchromatic project designed to address major outstanding questions surrounding galaxy clusters and the baryon budget. Here we describe the Spitzer/IRAC observations of the SSDF, including the survey design, observations, processing, source extraction, and publicly available data products. In particular, we present two band-merged catalogs, one for each of the two warm IRAC selection bands. They contain roughly 5.5 and 3.7 million distinct sources, the vast majority of which are galaxies, down to the SSDF 5 sigma sensitivity limits of 19.0 and 18.2 Vega mag (7.0 and 9.4 mu Jy) at 3.6 and 4.5 mu m, respectively. C1 [Ashby, M. L. N.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Stanford, S. A.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA. [Stanford, S. A.] Lawrence Livermore Natl Lab, Inst Geophys & Planetary Phys, Livermore, CA 94551 USA. [Brodwin, M.] Univ Missouri, Dept Phys & Astron, Kansas City, MO 64110 USA. [Gonzalez, A. H.; Martinez-Manso, J.] Univ Florida, Dept Astron, Gainesville, FL 32611 USA. [Bartlett, J. G.] Univ Paris Diderot, Observ Paris, Sorbonne Paris Cite, CNRS IN2P3,CEA IRFU, F-75205 Paris 13, France. [Benson, B. A.; Bleem, L. E.; Crawford, T. M.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Benson, B. A.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA. [Bleem, L. E.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Crawford, T. M.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Dey, A.] Natl Opt Astron Observ, Tucson, AZ 85719 USA. [Dressler, A.] Observ Carnegie Inst Sci, Pasadena, CA 91101 USA. [Eisenhardt, P. R. M.; Stern, D.] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Galametz, A.] INAF Osservatorio Roma, I-00040 Monte Porzio Catone, Italy. [Jannuzi, B. T.; Marrone, D. P.] Univ Arizona, Dept Astron, Tucson, AZ 85719 USA. [Jannuzi, B. T.; Marrone, D. P.] Univ Arizona, Steward Observ, Tucson, AZ 85719 USA. [Mei, S.] Observ Paris, GEPI, Sect Meudon, F-92190 Meudon, France. [Mei, S.] Univ Paris Denis Diderot, F-75205 Paris 13, France. [Mei, S.] CALTECH, Ctr Infrared Proc & Anal, Pasadena, CA 91125 USA. [Muzzin, A.] Leiden Univ, Leiden Observ, NL-2300 RA Leiden, Netherlands. [Pacaud, F.] Argelander Inst Astron, D-53121 Bonn, Germany. [Pierre, M.] CEA, DSM, AIM IRFU, Serv Astrophys, F-91190 Gif Sur Yvette, France. [Vieira, J. D.] CALTECH, Pasadena, CA 91125 USA. RP Ashby, MLN (reprint author), Harvard Smithsonian Ctr Astrophys, 60 Garden St, Cambridge, MA 02138 USA. EM mashby@cfa.harvard.edu OI Marrone, Daniel/0000-0002-2367-1080 FU NASA [1439357]; U. S. Department of Energy, National Nuclear Security Administration [DE-AC52-07NA27344]; Deutches Zenturm fur Luft-und Raumfahrt (DLR) [50 OR 1117] FX This work is based on observations made with the Spitzer Space Telescope, which is operated by the Jet Propulsion Laboratory, California Institute of Technology under contract with the National Aeronautics and Space Administration (NASA). Support was provided by NASA through contract number 1439357 issued by JPL/Caltech. IRAF is distributed by the National Optical Astronomy Observatory, which is operated by the Association of Universities for Research in Astronomy (AURA) under cooperative agreement with the National Science Foundation. 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. F.P. acknowledges support from grant 50 OR 1117 of the Deutches Zenturm fur Luft-und Raumfahrt (DLR). We thank Dave Nair for his efforts in characterizing a preliminary reduction of the SSDF images. We also thank Richard G. Arendt, who kindly computed the Milky Way star count models shown in Figure 8. NR 45 TC 16 Z9 16 U1 0 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0067-0049 EI 1538-4365 J9 ASTROPHYS J SUPPL S JI Astrophys. J. Suppl. Ser. PD DEC PY 2013 VL 209 IS 2 AR UNSP 22 DI 10.1088/0067-0049/209/2/22 PG 11 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 266YG UT WOS:000328059500004 ER PT J AU Mullen, NA Russell, ML Lunden, MM Singer, BC AF Mullen, Nasim A. Russell, Marion L. Lunden, Melissa M. Singer, Brett C. TI Investigation of formaldehyde and acetaldehyde sampling rate and ozone interference for passive deployment of Waters Sep-Pak XPoSure samplers SO ATMOSPHERIC ENVIRONMENT LA English DT Article DE Aldehyde; Exposure; Indoor air quality; Passive sampler; Residential ID GLASS-FIBER FILTERS; DIFFUSIVE SAMPLER; CARBONYL-COMPOUNDS; AIR; ALDEHYDES; PERFORMANCE; VALIDATION; CARTRIDGE; KETONES AB This study investigated formaldehyde and acetaldehyde passive sampling rates and ozone interference for the DNPH-based Waters Sep-Pak XPoSure sampler. Previous studies have shown that ozone interferes with active sampling by this cartridge. Our study included one laboratory and six field experiments conducted in Northern California homes. Passive sampling rates of 1.10 +/- 0.09 and 0.86 +/- 0.10 mL min(-1) determined for formaldehyde and acetaldehyde are lower than previously reported. In a controlled laboratory experiment there were small, statistically insignificant impacts of subsequent ozone exposure on formaldehyde and acetaldehyde mass passively collected on the samplers. This sampler is inexpensive, easy to deploy and to transport by mail, and has a high sampling capacity when used passively; it is suitable for a wide-range of monitoring applications. However, the passive sampling rate remains in question given the internally consistent, but different results obtained in our study and the previous study. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Mullen, Nasim A.; Russell, Marion L.; Lunden, Melissa M.; Singer, Brett C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Indoor Environm Grp, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Singer, BC (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 90-3058, Berkeley, CA 94720 USA. EM BCSinger@lbl.gov FU California Energy Commission [500-09-042]; U.S. Dept. of Energy Building America Program [DE-AC02-05CH11231]; U.S. Dept. of Housing and Urban Development, Office of Healthy Homes and Lead Hazard Control [I-PHI-01070]; U.S. Environmental Protection Agency Indoor Environments Division [DW-89-92322201-0] FX Funding was provided by the California Energy Commission through Contract 500-09-042, by the U.S. Dept. of Energy Building America Program under Contract DE-AC02-05CH11231; by the U.S. Dept. of Housing and Urban Development, Office of Healthy Homes and Lead Hazard Control through Agreement I-PHI-01070; and by the U.S. Environmental Protection Agency Indoor Environments Division through Agreement DW-89-92322201-0. None of the authors has any actual or potential competing financial interests. We would also like to thank our LBNL colleague Dr. Randy Maddalena for his assistance with experimental design and data collection. NR 24 TC 3 Z9 3 U1 1 U2 17 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1352-2310 EI 1873-2844 J9 ATMOS ENVIRON JI Atmos. Environ. PD DEC PY 2013 VL 80 BP 184 EP 189 DI 10.1016/j.atmosenv.2013.07.074 PG 6 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA 267JV UT WOS:000328094800019 ER PT J AU White, JC Saffer, EM Bhatia, SR AF White, Joseph C. Saffer, Erika M. Bhatia, Surita R. TI Alginate/PEO-PPO-PEO Composite Hydrogels with Thermally-Active Plasticity SO BIOMACROMOLECULES LA English DT Article ID DOUBLE-NETWORK HYDROGEL; HIGH MECHANICAL STRENGTH; AQUEOUS-SOLUTION; RHEOLOGICAL PROPERTIES; COPOLYMER POLOXAMER; IN-VIVO; GELS; ENCAPSULATION; F127; MICELLIZATION AB Stimuli-responsive hydrogels with high strength and toughness have received significant interest in recent years. Here, we report thermally active composite hydrogels comprising alginate and one of two poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-PEO) triblock copolymers. Temperature-sensitive structural and mechanical changes are probed using calorimetry, neutron scattering, shear rheology, unconfined compression, and fracture. Below the lower gelation temperature, LGT, the mechanical properties are dominated by alginate. As the LGT is reached, the contribution of PEO-PPO-PEO to the mechanical properties is activated, resulting in order-of-magnitude increases in elastic modulus. Under compression, we show the evolution of plasticity for the composite hydrogels as the LGT is approached and surpassed, resulting in dramatic increases in fracture stress compared to neat alginate hydrogels. Plasticity was observed above the LGT and may be attributed to restructuring from the sliding of packed micelles and strain-hardening due to stress concentration on alginate cross-links and junction zones, ultimately leading to fracture. C1 [White, Joseph C.; Saffer, Erika M.; Bhatia, Surita R.] Univ Massachusetts, Dept Chem Engn, Amherst, MA 01003 USA. [Bhatia, Surita R.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Bhatia, Surita R.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11793 USA. RP Bhatia, SR (reprint author), Univ Massachusetts, Dept Chem Engn, 159 Goessmann Lab,686 North Pleasant St, Amherst, MA 01003 USA. EM surita.bhatia@stonybrook.edu RI Bhatia, Surita/B-4536-2008; White, Joe/I-8148-2015 FU NSF [DGE-0654128, CMMI-0531171, CBET-0853551]; Ciba Vision/Alcon; UMass Graduate School Dissertation Fellowship; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX The authors acknowledge support from the NSF-funded Institute for Cellular Engineering IGERT Program (DGE-0654128) for J.C.W. and E.M.S., and partial support from Ciba Vision/Alcon, the NSF-funded Center for Hierarchical Manufacturing (CMMI-0531171), NSF Grant CBET-0853551, and a UMass Graduate School Dissertation Fellowship to J.C.W. Part of the research was conducted at ORNL's Spallation Neutron Source, sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. We appreciate the assistance of Dr. Christopher Stanley and Dr. Carrie Gao of ORNL in conducting the SANS experiments. The sponsors had no role in the experimental design, data interpretation, or presentation of results. NR 53 TC 11 Z9 11 U1 5 U2 72 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1525-7797 EI 1526-4602 J9 BIOMACROMOLECULES JI Biomacromolecules PD DEC PY 2013 VL 14 IS 12 BP 4456 EP 4464 DI 10.1021/bm401373j PG 9 WC Biochemistry & Molecular Biology; Chemistry, Organic; Polymer Science SC Biochemistry & Molecular Biology; Chemistry; Polymer Science GA 269KO UT WOS:000328240400032 PM 24147595 ER PT J AU Weilhammer, DR Blanchette, CD Fischer, NO Alam, S Loots, GG Corzett, M Thomas, C Lychak, C Dunkle, AD Ruitenberg, JJ Ghanekar, SA Sant, AJ Rasley, A AF Weilhammer, Dina R. Blanchette, Craig D. Fischer, Nicholas O. Alam, Shabnam Loots, Gabriela G. Corzett, Michele Thomas, Cynthia Lychak, Cheri Dunkle, Alexis D. Ruitenberg, Joyce J. Ghanekar, Smita A. Sant, Andrea J. Rasley, Amy TI The use of nanolipoprotein particles to enhance the immunostimulatory properties of innate immune agonists against lethal influenza challenge SO BIOMATERIALS LA English DT Article DE Immunomodulation; Nanoparticle; Drug delivery; Immunostimulation; Antimicrobial ID PARTICULATE VACCINE ADJUVANTS; TOLL-LIKE RECEPTORS; CPG OLIGODEOXYNUCLEOTIDES; NALP3 INFLAMMASOME; VIRUS INFECTION; BACTERIAL-DNA; CUTTING EDGE; HOST-DEFENSE; LIPID-A; PROTECTION AB Recent studies have demonstrated that therapies targeting the innate immune system have the potential to provide transient, non-specific protection from a variety of infectious organisms; however, the potential of enhancing the efficacy of such treatments using nano-scale delivery platforms requires more in depth evaluation. As such, we employed a nanolipoprotein (NLP) platform to enhance the efficacy of innate immune agonists. Here, we demonstrate that the synthetic Toll-like receptor (TLR) agonists monophosphoryl lipid A (MPLA) and CpG oligodeoxynucleotides (CpG) can be readily incorporated into NLPs. Conjugation of MPLA and CpG to NLPs (MPLA:NLP and CpG:NLP, respectively) significantly enhanced their immunostimulatory profiles both in vitro and in vivo compared to administration of agonists alone, as evidenced by significant increases in cytokine production, cell surface expression of activation markers, and upregulation of immunoregulatory genes. Importantly, enhancement of cytokine production by agonist conjugation to NLPs was also observed in primary human dendritic cells. Furthermore, BALB/c mice pretreated with CpG:NLP constructs survived a lethal influenza challenge whereas pretreatment with CpG alone had no effect on survival. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Weilhammer, Dina R.; Blanchette, Craig D.; Fischer, Nicholas O.; Loots, Gabriela G.; Corzett, Michele; Thomas, Cynthia; Lychak, Cheri; Dunkle, Alexis D.; Rasley, Amy] Lawrence Livermore Natl Lab, Biosci & Biotechnol Div, Livermore, CA 94551 USA. [Alam, Shabnam; Sant, Andrea J.] Univ Rochester, Med Ctr, Dept Microbiol & Immunol, David H Smith Ctr Vaccine Biol & Immunol, Rochester, NY 14642 USA. [Loots, Gabriela G.] Univ Calif Merced, Sch Nat Sci, Merced, CA 95340 USA. [Ruitenberg, Joyce J.; Ghanekar, Smita A.] BD Biosci, San Jose, CA 95131 USA. RP Rasley, A (reprint author), Lawrence Livermore Natl Lab, Biosci & Biotechnol Div, Livermore, CA 94551 USA. EM rasley2@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Laboratory Directed Research and Development from Lawrence Livermore National Laboratory [11-ERD-016, 11-LW-015]; National Institutes of Health [HHSN266200700008] 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 and supported by Laboratory Directed Research and Development grants 11-ERD-016 to A.R. and 11-LW-015 to N.O.F. from Lawrence Livermore National Laboratory and grant HHSN266200700008 to A.J.S. from the National Institutes of Health. LLNL-JRNL-642038. NR 54 TC 8 Z9 8 U1 2 U2 31 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-9612 EI 1878-5905 J9 BIOMATERIALS JI Biomaterials PD DEC PY 2013 VL 34 IS 38 BP 10305 EP 10318 DI 10.1016/j.biomaterials.2013.09.038 PG 14 WC Engineering, Biomedical; Materials Science, Biomaterials SC Engineering; Materials Science GA 267JT UT WOS:000328094600056 PM 24075406 ER PT J AU Turner, WJN Walker, IS AF Turner, William J. N. Walker, Iain S. TI Using a ventilation controller to optimise residential passive ventilation for energy and indoor air quality SO BUILDING AND ENVIRONMENT LA English DT Article DE Ventilation controller; Passive ventilation; Hybrid ventilation; Indoor air quality; Energy AB One way to reduce the energy impact of providing residential ventilation is to use passive and hybrid systems. However, these passive and hybrid (sometimes called mixed-mode) systems must still meet chronic and acute health standards for ventilation. This study uses a computer simulation approach to examine the energy and indoor air quality (IAQ) implications of passive and hybrid ventilation systems, in 16 California climate zones. Both uncontrolled and flow controlled passive stacks are assessed. A new hybrid ventilation system is outlined that uses an intelligent ventilation controller to minimise energy use, while ensuring chronic and acute-IAQ-standards are-met, ASHRAE Standard 62.2-2010 - the United States standard for residential ventilation - is used as the chronic standard, and exposure limits for PM2.5, formaldehyde and NO2 are used as the acute standards. The results show that controlled passive ventilation and hybrid ventilation can be used in homes to provide equivalent IAQ to continuous mechanical ventilation, for less use of energy. On average, the controlled passive system saved 6% of ventilation-related energy compared to the mechanical system, while the hybrid system saved 24%. We also show that passive systems benefit greatly from maximum flow controllers that limit over-ventilation, and we provide guidance on the appropriate sizing of passive stacks. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Turner, William J. N.; Walker, Iain S.] Lawrence Berkeley Natl Lab, Residential Bldg Syst Grp, Environm Energy Technol Div, Berkeley, CA USA. RP Turner, WJN (reprint author), Lawrence Berkeley Natl Lab, Residential Bldg Syst Grp, Environm Energy Technol Div, Berkeley, CA USA. EM wjnturner@lbl.gov; iswalker@lbl.gov NR 44 TC 8 Z9 8 U1 1 U2 16 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-1323 EI 1873-684X J9 BUILD ENVIRON JI Build. Environ. PD DEC PY 2013 VL 70 BP 20 EP 30 DI 10.1016/j.buildenv.2013.08.004 PG 11 WC Construction & Building Technology; Engineering, Environmental; Engineering, Civil SC Construction & Building Technology; Engineering GA 264UL UT WOS:000327906400003 ER PT J AU Liu, M Song, GL AF Liu, Ming Song, Guang-Ling TI Impurity control and corrosion resistance of magnesium-aluminum alloy SO CORROSION SCIENCE LA English DT Article DE Alloy; Magnesium; Iron ID 2ND-PHASE PARTICLES; MG ALLOY; MICROSTRUCTURE; BEHAVIOR; AM50 AB In the present study, the corrosion behavior of AXJ530 magnesium alloy with different iron and manganese contents is investigated in 3.5 wt% sodium chloride solution in order to tailor the tolerance limit of Fe impurity in the magnesium alloy. Through a comprehensive phase diagram calculation and corrosion evaluation, the mechanisms for the tolerance limit of Fe in magnesium alloys are discussed. The study adds a new dimension to controlling the Mg alloy impurity in terms of alloying composition design and casting conditions. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Liu, Ming] Gen Motors China, China Sci Lab, Shanghai 201206, Peoples R China. [Song, Guang-Ling] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Liu, M (reprint author), Gen Motors China, China Sci Lab, 56 Jinwan Rd, Shanghai 201206, Peoples R China. EM ming.liu@gm.com; guangling.song@gmail.com RI Song, Guang-Ling/D-9540-2013 OI Song, Guang-Ling/0000-0002-9802-6836 NR 42 TC 12 Z9 15 U1 2 U2 20 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 DEC PY 2013 VL 77 BP 143 EP 150 DI 10.1016/j.corsci.2013.07.037 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 264UJ UT WOS:000327906200018 ER PT J AU Jackson, HF San Marchi, C Balch, DK Somerday, BP AF Jackson, H. F. San Marchi, C. Balch, D. K. Somerday, B. P. TI Effect of low temperature on hydrogen-assisted crack propagation in 304L/308L austenitic stainless steel fusion welds SO CORROSION SCIENCE LA English DT Article DE Stainless steel; SEM; Hydrogen embrittlement ID STACKING-FAULT ENERGY; LIQUID-METAL EMBRITTLEMENT; PLASTIC-DEFORMATION; GASEOUS-HYDROGEN; FRACTURE; ALLOYS; TRANSFORMATION; MARTENSITE; TOUGHNESS; FAILURE AB Effects of low temperature on hydrogen-assisted cracking in 304L/308L austenitic stainless steel welds were investigated using elastic-plastic fracture mechanics methods. Thermally precharged hydrogen (140 wppm) decreased fracture toughness and altered fracture mechanisms at 293 and 223 K relative to hydrogen-free welds. At 293 K, hydrogen increased planar deformation in austenite, and microcracking of delta-ferrite governed crack paths. At 223 K, low temperature enabled hydrogen to exacerbate localized deformation, and microvoid formation, at austenite deformation band intersections near phase boundaries, dominated damage initiation; microcracking of ferrite did not contribute to crack growth. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Jackson, H. F.; San Marchi, C.; Balch, D. K.; Somerday, B. P.] Sandia Natl Labs, Livermore, CA 94550 USA. RP Jackson, HF (reprint author), Struct Integrity Associates Inc, San Jose, CA 95138 USA. EM hjackson@structint.com FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors are grateful to J. Campbell for hydrogen pressure systems support, A. Gardea for metallographic preparation, and J. Chames and R. Nishimoto for SEM imaging. Sandia is a multiprogram laboratory operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 65 TC 7 Z9 7 U1 6 U2 29 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 DEC PY 2013 VL 77 BP 210 EP 221 DI 10.1016/j.corsci.2013.08.004 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 264UJ UT WOS:000327906200026 ER PT J AU Chen, T John, H Xu, J Lu, QH Hawk, J Liu, XB AF Chen, Ting John, Hendrik Xu, Jing Lu, Qiuhong Hawk, Jeffrey Liu, Xingbo TI Influence of surface modifications on pitting corrosion behavior of nickel-base alloy 718. Part 1: Effect of machine hammer peening SO CORROSION SCIENCE LA English DT Article DE Superalloys; XPS; TEM; Polarization; EIS; Pitting corrosion ID SEVERE PLASTIC-DEFORMATION; 316L STAINLESS-STEEL; POINT-DEFECT MODEL; PASSIVE FILMS; LOCALIZED CORROSION; RESIDUAL-STRESS; ALUMINUM-ALLOY; AISI 304-STAINLESS-STEEL; ELECTROCHEMICAL-BEHAVIOR; CHLORIDE SOLUTIONS AB The effect of surface modifications induced by machine hammer peening on pitting corrosion behavior of nickel-base alloy 718 in a 3.5 wt.% NaCl solution is investigated. Severe work hardening and high compressive residual stress are generated with surface smoothing and microstructure evolution in terms of formation of nano-grains and nano-twins in the near surface region after machine hammer peening. Electrochemical tests results show that machine hammer peening has a beneficial influence on the corrosion resistance, indicated by a significant increase of the critical pitting potential (+134 mV) accompanied with lower corrosion current density and higher polarization resistance. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Chen, Ting; Hawk, Jeffrey; Liu, Xingbo] Natl Energy Technol Lab, Albany, OR 97321 USA. [Chen, Ting; Liu, Xingbo] W Virginia Univ, Dept Mech & Aerosp Engn, Morgantown, WV 26506 USA. [John, Hendrik; Xu, Jing] Baker Hughes Inc, D-29221 Celle, Germany. [Lu, Qiuhong] Chinese Acad Sci, Inst Met Res, Shenyang 110015, Peoples R China. RP Liu, XB (reprint author), W Virginia Univ, Dept Mech & Aerosp Engn, Morgantown, WV 26506 USA. EM xingbo.liu@mail.wvu.edu FU National Energy Technology Laboratory under the RES [DE-FE000400] FX This technical effort was performed in support of the National Energy Technology Laboratory's ongoing research in materials for ultra-deep drilling under the RES contract DE-FE000400. We acknowledge use of the WVU Shared Research Facilities. We appreciate Dr. Greg Collins and Dr. Naingnaing Aung from West Virginia University for their help in modifying this paper. NR 85 TC 19 Z9 20 U1 2 U2 34 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 DEC PY 2013 VL 77 BP 230 EP 245 DI 10.1016/j.corsci.2013.08.007 PG 16 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 264UJ UT WOS:000327906200028 ER PT J AU Cholewa, PP Beavers, CM Teat, SJ Dalgarno, SJ AF Cholewa, Piotr P. Beavers, Christine M. Teat, Simon J. Dalgarno, Scott J. TI Enhancing Strategies for the Assembly of Metal-Organic Systems with Inherent Cavity-Containing Calix[4]arenes SO CRYSTAL GROWTH & DESIGN LA English DT Article ID METHANE STORAGE; GAS-ADSORPTION; FUNCTIONALITY; FRAMEWORKS; HYDROGEN; DESIGN AB p-Carboxylatocalix[4]arenes have recently emerged as useful building blocks in the assembly of both discrete and polymeric coordination compounds. Steric effects of coligands used are now shown to dramatically influence the assembly process, dictating the assembly of one-dimensional (1D)-three-dimensional (3D) systems. Solvothermal techniques have also been found to promote formation of 3D systems with a sterically undemanding coligand. C1 [Cholewa, Piotr P.; Dalgarno, Scott J.] Heriot Watt Univ, Inst Chem Sci, Edinburgh EH14 4AS, Midlothian, Scotland. [Beavers, Christine M.; Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Dalgarno, SJ (reprint author), Heriot Watt Univ, Inst Chem Sci, Edinburgh EH14 4AS, Midlothian, Scotland. EM S.J.Dalgarno@hw.ac.uk RI Beavers, Christine/C-3539-2009; Dalgarno, Scott/A-7358-2010 OI Beavers, Christine/0000-0001-8653-5513; Dalgarno, Scott/0000-0001-7831-012X FU EPSRC; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX We thank EPSRC for financial support of this work. 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 16 TC 11 Z9 11 U1 1 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1528-7483 EI 1528-7505 J9 CRYST GROWTH DES JI Cryst. Growth Des. PD DEC PY 2013 VL 13 IS 12 BP 5165 EP 5168 DI 10.1021/cg4013685 PG 4 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA 267LX UT WOS:000328100400003 ER PT J AU Critz, DK Busche, S Connors, S AF Critz, D. Karl Busche, Sarah Connors, Stephen TI Power systems balancing with high penetration renewables: The potential of demand response in Hawaii SO ENERGY CONVERSION AND MANAGEMENT LA English DT Article DE Demand response; Renewables balancing; Forecast uncertainty AB The State of Hawaii's Clean Energy policies call for 40% of the state's electricity to be supplied by renewable sources by 2030. A recent study focusing on the island of Oahu showed that meeting large amounts of the island's electricity needs with wind and solar introduced significant operational challenges, especially when renewable generation varies from forecasts. This paper focuses on the potential of demand response in balancing supply and demand on an hourly basis. Using the WILMAR model, various levels and prices of demand response were simulated. Results indicate that demand response has the potential to smooth overall power system operation, with production cost savings arising from both improved thermal power plant operations and increased wind production. Demand response program design and cost structure is then discussed drawing from industry experience in direct load control programs. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Critz, D. Karl; Connors, Stephen] MIT, MIT Energy Initiat, Cambridge, MA 02139 USA. [Busche, Sarah] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Busche, S (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM critz@sloan.mit.edu; sarah.busche@nrel.gov; connorsr@mit.edu NR 46 TC 16 Z9 16 U1 0 U2 24 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0196-8904 EI 1879-2227 J9 ENERG CONVERS MANAGE JI Energy Conv. Manag. PD DEC PY 2013 VL 76 BP 609 EP 619 DI 10.1016/j.enconman.2013.07.056 PG 11 WC Thermodynamics; Energy & Fuels; Mechanics SC Thermodynamics; Energy & Fuels; Mechanics GA 260EC UT WOS:000327576800065 ER PT J AU Chung, HK Bowen, C Fontes, CJ Hansen, SB Ralchenko, Y AF Chung, H-K Bowen, C. Fontes, C. J. Hansen, S. B. Ralchenko, Yu. TI Comparison and analysis of collisional-radiative models at the NLTE-7 workshop SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Non-local thermodynamic equilibrium; Collisional-radiative modeling; Plasma kinetics; Atomic spectra ID RECOMBINATION RATE COEFFICIENTS; CODE COMPARISON WORKSHOP; FINITE-DENSITY PLASMAS; ISOELECTRONIC SEQUENCE; X-RAY; TUNGSTEN; IONS; LINES; MG; NI AB We present the main results of the 7th Non-Local Thermodynamic Equilibrium Code Comparison Workshop held in December 2011 in Vienna, Austria. More than twenty researchers from nine countries, who actively work on development of collisional-radiative codes for plasma kinetics modeling, attended the meeting and submitted their results for a number of comparison cases. The cases included free-electron-laser-inspired time-dependent relaxation of photoexcited Ne-like Ar, ionization balance and spectra for highly charged tungsten, spectroscopic diagnostics of krypton L-shell spectra, and an investigation of Ne model convergence with principal quantum number. Published by Elsevier B.V. C1 [Chung, H-K] IAEA, A-1400 Vienna, Austria. [Bowen, C.] CEA, DAM, DIF, F-91297 Arpajon, France. [Fontes, C. J.] Los Alamos Natl Lab, Div Appl Phys, Los Alamos, NM 87545 USA. [Hansen, S. B.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Ralchenko, Yu.] NIST, Gaithersburg, MD 20899 USA. RP Ralchenko, Y (reprint author), NIST, Gaithersburg, MD 20899 USA. EM yuri.ralchenko@nist.gov RI Ralchenko, Yuri/E-9297-2016 OI Ralchenko, Yuri/0000-0003-0083-9554 FU Office of Fusion Energy Sciences of the U.S. Department of Energy FX Financial support from IAEA, CEA, and NIST is greatly appreciated. S.H. was supported by Sandia, 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. The work of C.F. was performed under the auspices of the United States Department of Energy under contract DE-AC52- 06NA25396. Yu.R. was supported in part by the Office of Fusion Energy Sciences of the U.S. Department of Energy. NR 17 TC 18 Z9 18 U1 1 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 645 EP 652 DI 10.1016/j.hedp.2013.06.001 PG 8 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200001 ER PT J AU Osborne, GC Kantsyrev, VL Esaulov, AA Safronova, AS Weller, ME Shrestha, I Williamson, KM Shlyaptseva, VV AF Osborne, G. C. Kantsyrev, V. L. Esaulov, A. A. Safronova, A. S. Weller, M. E. Shrestha, I. Williamson, K. M. Shlyaptseva, V. V. TI Implosion characteristics and applications of combined tungsten-aluminum Z-pinch planar arrays SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Z-pinch; Tungsten; Plasma applications; Pulsed power; Planar arrays ID RADIATIVE PROPERTIES; GENERATOR; MODELS; AL AB An exploration of the implosion properties and X-ray radiation pulses from tungsten-based planar wire array Z-pinch experiments is presented, with an emphasis on loads mixed with aluminum. These experiments were carried out on Zebra, the 1.0 MA pulse power generator at the Nevada Terawatt Facility. A suite of diagnostics was used to study these plasmas, including X-ray and EUV Si diodes, optical imaging, laser shadowgraphy, and time-gated and time-integrated X-ray pinhole imagers and spectrometers. Specifically, loads with relatively large inter-wire gaps where tungsten is placed in the center of a planar configuration composed primarily of aluminum showed unusual characteristics. These loads are shown to generate a "bubbling" effect in which plasma from the ablation of outer aluminum wires is temporarily hindered from converging at the center of the array where the tungsten wire is located. Reproduction of these experiments with variations to load geometry, materials, and mass distribution are also presented and discussed in an attempt to better understand the phenomenon. In addition, a theoretical model has also been applied to better understand the dynamics of the implosions of these loads. Applications of this effect to radiation pulse shaping, particularly with multi-planar arrays, are also discussed. (C) 2013 Published by Elsevier B.V. C1 [Osborne, G. C.; Kantsyrev, V. L.; Esaulov, A. A.; Safronova, A. S.; Weller, M. E.; Shrestha, I.; Williamson, K. M.; Shlyaptseva, V. V.] Univ Nevada, Reno, NV 89557 USA. [Williamson, K. M.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Osborne, GC (reprint author), Univ Nevada, 1664 N Virginia St, Reno, NV 89557 USA. EM osborne@gbis.com; victor@unr.edu; esaulov@unr.edu; alla@unr.edu; mweller@unr.edu; shresthaishor@hotmail.com; kwillil@sandia.gov; veronica@unr.edu FU DOE/NNSA [DE-FC52-06NA27586, DE-FC52-06NA27588, DE-NA0001984, DE-FC52-06NA27616] FX We would like to thank the NTF team at UNR for their effort in Zebra operations during the experiments and with their help in data collection. This research was supported by DOE/NNSA under Cooperative Agreements DE-FC52-06NA27586, DE-FC52-06NA27588, DE-NA0001984, and in part by DE-FC52-06NA27616. NR 18 TC 0 Z9 0 U1 0 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 653 EP 660 DI 10.1016/j.hedp.2013.06.004 PG 8 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200002 ER PT J AU Hoarty, DJ Allan, P James, SF Brown, CRD Hobbs, LMR Hill, MP Harris, JWO Morton, J Brookes, MG Shepherd, R Dunn, J Chen, H Von Marley, E Beiersdorfer, P Chung, HK Lee, RW Brown, G Emig, J AF Hoarty, D. J. Allan, P. James, S. F. Brown, C. R. D. Hobbs, L. M. R. Hill, M. P. Harris, J. W. O. Morton, J. Brookes, M. G. Shepherd, R. Dunn, J. Chen, H. Von Marley, E. Beiersdorfer, P. Chung, H. K. Lee, R. W. Brown, G. Emig, J. TI The first data from the Orion laser; measurements of the spectrum of hot, dense aluminium SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Dense plasma spectroscopy ID PLASMAS; MODEL; CODE AB The newly commissioned Orion laser system has been used to study dense plasmas created by a combination of short pulse laser heating and compression by laser driven shocks. Thus the plasma density was systematically varied between 1 and 10 g/cc by using aluminium samples buried in plastic foils or diamond sheets. The aluminium was heated to electron temperatures between 500 eV and 700 eV allowing the plasma conditions to be diagnosed by K-shell emission spectroscopy. The K-shell spectra show the effect of the ionization potential depression as a function of density via the delocalization of n = 3 levels and disappearance of n = 3 transitions in He-like and H-like aluminium. The data are compared to simulated spectra, which account for the change in the ionization potential by the commonly used Stewart and Pyatt prescription; a simple ion sphere model and an alternative due to Ecker and Kroll suggested by recent X-ray free-electron laser experiments. The experimental data are in reasonable agreement with the model of Stewart and Pyatt, but are in better agreement with a simple ion sphere model. The data indicate that the Ecker and Kroll model overestimates substantially the ionization potential depression in this regime. (C) Crown Copyright 2013 Published by Elsevier B.V. All rights reserved. C1 [Hoarty, D. J.; Allan, P.; James, S. F.; Brown, C. R. D.; Hobbs, L. M. R.; Hill, M. P.; Harris, J. W. O.; Morton, J.; Brookes, M. G.] AWE Plc, Directorate Res & Appl Sci, Reading RG7 4PR, Berks, England. [Shepherd, R.; Dunn, J.; Chen, H.; Von Marley, E.; Beiersdorfer, P.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Chung, H. K.; Brown, G.; Emig, J.] IAEA, Div Phys & Chem Sci, Nucl Data Sect, A-1400 Vienna, Austria. [Lee, R. W.] Univ Calif Berkeley, Inst Mat Dynam Extreme Condit, Berkeley, CA 94720 USA. RP Hoarty, DJ (reprint author), AWE Plc, Directorate Res & Appl Sci, Reading RG7 4PR, Berks, England. EM David.Hoarty@awe.co.uk OI Hill, Matthew/0000-0002-0307-0624 FU DOE [DE-AC52-07NA-27344] FX The authors would like to thank the laser and facility staff of the Orion laser; D. Lavender for engineering support and the staff of AWE target fabrication. Work at the Lawrence Livermore National Laboratory was performed under the auspices of the DOE under contract DE-AC52-07NA-27344. NR 20 TC 19 Z9 19 U1 2 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 661 EP 671 DI 10.1016/j.hedp.2013.06.005 PG 11 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200003 ER PT J AU Michta, D Surh, M Graziani, F AF Michta, David Surh, Michael Graziani, Frank TI Kinetic theory molecular dynamics; numerical considerations SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Kinetic theory; Molecular dynamics ID DENSE-PLASMAS; ELECTRON-GAS; SIMULATIONS; SYSTEMS; LASER AB Typical numerical simulations of dense plasmas are limited by either an inability to treat the dynamical quantum evolution of the electrons or a difficulty with strongly-coupled ions. Yet these different physics problems are individually well-treated by particular approximations. Kinetic theory molecular dynamics (KTMD) is a hybrid approach that treats electrons via kinetic theory (KT) and ions with molecular dynamics (MD). We present a derivation suitable for classical plasmas and specialize to the Vlasov or mean-field case. In addition, we consider the limit of adiabatic electron dynamics, where the problem reduces to the Poisson-Boltzmann (PB) equations coupled to MD. An exploration of practical ways to implement KTMD within an existing MD framework. The initial goal is to develop computationally efficient solutions of the PB problem, suitable for large-scale PB or Thomas-Fermi MD simulations. (C) 2013 Elsevier B.V. All rights reserved. C1 [Michta, David; Surh, Michael; Graziani, Frank] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Michta, David] Princeton Univ, Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Graziani, F (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM graziani1@llnl.gov FU Laboratory Directed Research and Development Program at LLNL [12-SI-005]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors wish to thank Russ Caflisch and Christian Ratsch for their warm hospitality during the Institute for Pure and Applied Mathematics (UCLA) Long Program on high energy density physics, where portions of this work were discussed and completed. Ongoing interaction with Liam Stanton and Michael Murillo is greatly appreciated. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344. This work was funded by the Laboratory Directed Research and Development Program at LLNL under project tracking code 12-SI-005. NR 25 TC 3 Z9 3 U1 1 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 696 EP 701 DI 10.1016/j.hedp.2013.06.006 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200006 ER PT J AU Kilcrease, DP Brookes, S AF Kilcrease, D. P. Brookes, S. TI Correction of the near threshold behavior of electron collisional excitation cross-sections in the plane-wave Born approximation SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Plane-wave Born approximation; Coulomb wave approximation; Electron collisional excitation cross section; NLTE plasma modeling AB The modeling of NLTE plasmas requires the solution of population rate equations to determine the populations of the various atomic levels relevant to a particular problem. The equations require many cross sections for excitation, de-excitation, ionization and recombination. A simple and computational fast way to calculate electron collisional excitation cross-sections for ions is by using the plane-wave Born approximation. This is essentially a high-energy approximation and the cross section suffers from the unphysical problem of going to zero near threshold. Various remedies for this problem have been employed with varying degrees of success. We present a correction procedure for the Born cross-sections that employs the Elwert-Sommerfeld factor to correct for the use of plane waves instead of Coulomb waves in an attempt to produce a cross-section similar to that from using the more time consuming Coulomb Born approximation. We compare this new approximation with other, often employed correction procedures. We also look at some further modifications to our Born Elwert procedure and its combination with Y.K. Kim's correction of the Coulomb Born approximation for singly charged ions that more accurately approximate convergent close coupling calculations. (C) 2013 Elsevier B.V. All rights reserved. C1 [Kilcrease, D. P.; Brookes, S.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Brookes, S.] Los Alamos Summer Sch 2009, Los Alamos, NM USA. RP Kilcrease, DP (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM dpk@lanl.gov FU Alamos National Security, LLC for the National Nuclear Security Administration of the U.S. Department of Energy [DE-AC52-06NA25396] FX We would like to thank Christopher J. Fontes of LANL for useful discussions concerning Y.K. Kim's cross section scaling procedures. The 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 No. DE-AC52-06NA25396. NR 9 TC 0 Z9 0 U1 0 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 722 EP 724 DI 10.1016/j.hedp.2013.07.004 PG 3 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200009 ER PT J AU London, RA Castor, JI AF London, Richard A. Castor, John I. TI Design of short pulse laser driven opacity experiments SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Opacity; Short pulse lasers; Modeling; Sun ID LTE PLASMAS; IRON PLASMA; HOT; ABSORPTION; TARGETS AB Hot electrons created by short, intense laser pulses can heat solid density material to temperatures of order 500 eV. Inertial confinement can maintain such hot-dense plasmas for times of order 10 ps. This provides a platform for measurement of basic properties of hot dense matter, such as opacity and equation-of-state. In this paper we describe the role of computational modeling, in the design and analysis of such opacity experiments. We describe a method to model the hot electron transport and deposition and the resulting target radiation-hydrodynamics. We present several design concepts to achieve uniform, long-lasting plasmas. (C) 2013 Elsevier BM. All rights reserved. C1 [London, Richard A.; Castor, John I.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP London, RA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM rlondon@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National laboratory [DE-AC5207NA27344] FX We thank M. Tabak, G. Zimmerman, and J. Nilsen for discussions of short-pulse laser-target modeling techniques; C. Iglesias and B. Wilson for discussions of the role of opacity in stellar and [ICF systems; and R. Shepherd, J. Dunn, P. Beiersdorfer, and A. Steele for discussions of experimental concepts. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National laboratory under Contract DE-AC5207NA27344. NR 34 TC 4 Z9 4 U1 0 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 725 EP 730 DI 10.1016/j.hedp.2013.07.003 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200010 ER PT J AU Mancini, RC Iglesias, CA Ferri, S Calisti, A Florido, R AF Mancini, R. C. Iglesias, C. A. Ferri, S. Calisti, A. Florido, R. TI The effect of improved satellite line shapes on the argon He beta spectral feature SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Spectral line shapes; Stark broadening; Radiative properties; ICF diagnostics ID RAY SPECTROSCOPIC MEASUREMENTS; STARK-PROFILE CALCULATIONS; IMPLOSION CORE CONDITIONS; SHELL SPECTROSCOPY; DENSE-PLASMAS; IONS; TEMPERATURE; HYDROGEN; OPACITY; MODEL AB The effect of the interference term in the electron broadening of the Li-like satellites to the Ar He beta line has been investigated in the standard Stark broadening theory. Although the interference term has negligible or small effect on satellite lines with spectator electrons in n = 2 and n = 3 shells, it shows significant narrowing for lines with n = 4 spectator electrons. Nevertheless, the improved n = 4 satellite line shape makes a small difference in the emergent intensity distribution of the composite spectral feature. Accordingly, this change in line shape does not affect previous diagnosis of plasma conditions in Ar-doped ICF implosion cores. (C) 2013 Elsevier B.V. All rights reserved. C1 [Mancini, R. C.] Univ Nevada, Dept Phys, Reno, NV 89557 USA. [Iglesias, C. A.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Ferri, S.; Calisti, A.] Aix Marseille Univ, CNRS, Marseille, France. [Florido, R.] Univ Las Palmas Gran Canaria, Dept Fis, Las Palmas Gran Canaria, Spain. RP Mancini, RC (reprint author), Univ Nevada, Dept Phys, Reno, NV 89557 USA. EM rcman@unr.edu RI Florido, Ricardo/H-5513-2015 OI Florido, Ricardo/0000-0001-7428-6273 FU DOE/NLUF [DE-NA0000859]; LLNL [B596186]; U.S. Department of Energy by Lawrence Livermore National laboratory [DE-AC52-07NA27344]; Spanish Ministry of Science and Innovation [ENE2009-11208] FX This work has been supported in part by DOE/NLUF Grant DE-NA0000859, and LLNL contract B596186. The work by CAI was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National laboratory under Contract DE-AC52-07NA27344. RF has been supported by Grant No. ENE2009-11208 of the Spanish Ministry of Science and Innovation, and the Keep-in-Touch Project of the EU. NR 38 TC 7 Z9 7 U1 2 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 731 EP 736 DI 10.1016/j.hedp.2013.08.002 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200011 ER PT J AU Iglesias, CA AF Iglesias, Carlos A. TI Efficient algorithms for Stark-Zeeman spectral line shape calculations SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Stark broadening; Magnetic field; Spectral lines; Ion dynamics ID ELECTRIC MICROFIELD DISTRIBUTIONS; MAGNETIC-FIELD; PROFILE CALCULATIONS; PLASMAS; SPECTROSCOPY; MODEL AB A stochastic microfield formulation to treat particle motion effects in Stark-broadening of ion spectral lines by plasmas is extended to include an external uniform static magnetic field. The results are in good agreement with available line profile calculations from computer simulations. In addition, recently developed efficient algorithms are applied to Stark-Zeeman profile calculations with both static and dynamic ions. (C) 2013 Elsevier BM. All rights reserved. C1 Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Iglesias, CA (reprint author), Lawrence Livermore Natl Lab, POB 808, Livermore, CA 94550 USA. EM iglesias1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX It is pleasure to thank Sandrine Ferri, Vijay Sonnad, and Evgeny Stambulchik for valuable discussions. Also thanks are due to Sandrine Ferri for their profile calculations and Evgeny Stambulchik for the FAC atomic data. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 31 TC 1 Z9 1 U1 1 U2 5 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 737 EP 744 DI 10.1016/j.hedp.2013.08.003 PG 8 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200012 ER PT J AU Primout, M Babonneau, D Jacquet, L Villette, B Girard, F Brebion, D Stemmler, P Fournier, KB Marrs, R May, MJ Heeter, RF Wallace, RJ Nishimura, H Fujioka, S Tanabe, M Nagai, H AF Primout, M. Babonneau, D. Jacquet, L. Villette, B. Girard, F. Brebion, D. Stemmler, P. Fournier, K. B. Marrs, R. May, M. J. Heeter, R. F. Wallace, R. J. Nishimura, H. Fujioka, S. Tanabe, M. Nagai, H. TI A new hybrid target concept for multi-keV X-ray sources SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE X-ray sources; Radiative hydrodynamics; Titanium; Silicon dioxide aerogel; Omega laser; Gekko laser ID OMEGA LASER; PROPAGATION; PLASMAS; MODEL AB A novel concept for using hybrid targets to create multi-key X-ray sources was tested on the GEKKO XII facility of the OSAKA University and on the OMEGA facility of the University of Rochester. The sources were made via laser irradiation of a titanium foil placed at the end of a plastic cylinder, filled with a very low-density (2 and 5 mg/cm(3)) silicon-dioxide aerogel that was designed to control the longitudinal expansion of the titanium plasma. Preliminary calculations were used to determine optimal conditions for the aerogel density, cylinder diameter and length that maximize multi-keV X-ray emission. The X-ray emission power was measured on OMEGA using absolutely calibrated broad-band, diode-based CEA diagnostics, in addition to high resolution crystal spectrometers. On GEKKO XII, the heat wave propagation velocity in the aerogel was also measured with an X-ray framing camera. The advantage of using the thermal wave generated in the aerogel to heat a solid material to increase the conversion efficiency has not been fully demonstrated in these experiments. However, it was shown that a 5 mg/cm(3) aerogel placed in front of a titanium foil can improve the x-ray conversion efficiency with respect to the case of 2 mg/cm(3) for some target diameter and length. (C) 2013 Elsevier B.V. All rights reserved. C1 [Primout, M.; Babonneau, D.; Jacquet, L.; Villette, B.; Girard, F.; Brebion, D.; Stemmler, P.] CEA, DAM, DIF, F-91297 Arpajon, France. [Fournier, K. B.; Marrs, R.; May, M. J.; Heeter, R. F.; Wallace, R. J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Nishimura, H.; Fujioka, S.; Tanabe, M.; Nagai, H.] Osaka Univ, Inst Laser Engn, Suita, Osaka 5650871, Japan. RP Primout, M (reprint author), CEA, DAM, DIF, F-91297 Arpajon, France. EM michel.primout@cea.fr RI Nagai, Keiji/E-5155-2014; Nishimura, Hiroaki/I-4908-2015; Fujioka, Shinsuke/J-5530-2015; Tanabe, Minoru/O-2016-2016 OI Fujioka, Shinsuke/0000-0001-8406-1772; Tanabe, Minoru/0000-0002-9077-3896 FU US. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; OMEGA FX We thank the OMEGA crew for their support. The plastic cylinder of targets of these campaigns have been built by CEA-Valduc, filled with low-density aerogel by J.H. Satcher and assembled by R.J. Wallace at LLNL whose work has been performed under the auspices of the US. Department of Energy by Lawrence Livermore National Laboratory under contract No. DE-AC52-07NA27344. NR 31 TC 7 Z9 7 U1 1 U2 14 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 750 EP 760 DI 10.1016/j.hedp.2013.09.002 PG 11 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200014 ER PT J AU Ellis, IN Graziani, FR Glosli, JN Strozzi, DJ Surh, MP Richards, DF Decyk, VK Mori, WB AF Ellis, Ian N. Graziani, Frank R. Glosli, James N. Strozzi, David J. Surh, Michael P. Richards, David F. Decyk, Viktor K. Mori, Warren B. TI Studies of particle wake potentials in plasmas (vol 7, pg 191, 2011) SO HIGH ENERGY DENSITY PHYSICS LA English DT Correction C1 [Ellis, Ian N.; Graziani, Frank R.; Glosli, James N.; Strozzi, David J.; Surh, Michael P.; Richards, David F.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Ellis, Ian N.; Decyk, Viktor K.; Mori, Warren B.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. RP Ellis, IN (reprint author), Univ Calif Los Angeles, Los Angeles, CA 90095 USA. EM ellis@physics.ucla.edu NR 1 TC 0 Z9 0 U1 1 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1574-1818 EI 1878-0563 J9 HIGH ENERG DENS PHYS JI High Energy Density Phys. PD DEC PY 2013 VL 9 IS 4 BP 787 EP 787 DI 10.1016/j.hedp.2013.07.001 PG 1 WC Physics, Fluids & Plasmas SC Physics GA 268PO UT WOS:000328183200018 ER PT J AU Oliveira-Neto, FM Han, LD Jeong, MK AF Oliveira-Neto, Francisco Moraes Han, Lee D. Jeong, Myong Kee TI An Online Self-Learning Algorithm for License Plate Matching SO IEEE TRANSACTIONS ON INTELLIGENT TRANSPORTATION SYSTEMS LA English DT Article DE Edit distance (ED); license plate recognition (LPR); text mining; vehicle tracking ID EDIT DISTANCE; RECOGNITION AB License plate recognition (LPR) technology is a mature yet imperfect technology used for automated toll collection and speed enforcement. The portion of license plates that can be correctly recognized and matched at two separate stations is typically in the range of 35% or less. Existing methods for improving the matching of plates recognized by LPR units rely on intensive manual data reduction, such that the misread plates are manually entered into the system. Recently, an advanced matching technique that combines Bayesian probability and Levenshtein text-mining techniques was proposed to increase the accuracy of automated license plate matching. The key component of this method is what we called the association matrix, which contains the conditional probabilities of observing one character at one station for a given observed character at another station. However, the estimation of the association matrix relies on the manually extracted ground truth of a large number of plates, which is a cumbersome and tedious process. To overcome this drawback, in this study, we propose an ingenious novel self-learning algorithm that eliminates the need for extracting ground truth manually. These automatically learned association matrices are found to perform well in the correctness in plate matching, in comparison with those generated from the painstaking manual method. Furthermore, these automatically learned association matrices outperform their manual counterparts in reducing false matching rates. The automatic self-learning method is also cheaper and easier to implement and continues to improve and correct itself over time. C1 [Oliveira-Neto, Francisco Moraes; Han, Lee D.] Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. [Oliveira-Neto, Francisco Moraes] Oak Ridge Natl Lab, Ctr Transportat Anal, Oak Ridge, TN 37831 USA. [Han, Lee D.] Changsha Univ Sci & Technol, Sch Traff & Transportat Engn, Changsha 410004, Hunan, Peoples R China. [Jeong, Myong Kee] Rutgers State Univ, Dept Ind & Syst Engn, Piscataway, NJ 08854 USA. [Jeong, Myong Kee] Rutgers State Univ, Rutgers Ctr Operat Res RUTCOR, Piscataway, NJ 08854 USA. RP Oliveira-Neto, FM (reprint author), Univ Tennessee, Dept Civil & Environm Engn, Knoxville, TN 37996 USA. FU National Transportation Research Center, Inc. through the U.S. Department of Transportation (USDOT) Research and Innovative Technology Administration [DTRT-06-0043-U09]; USDOT Federal Highway Administration through the Dwight David Eisenhower Graduate Scholarship Program [DDEGRD-09-X-00407] FX Manuscript received September 28, 2012; revised March 23, 2013; accepted June 3, 2013. Date of publication August 1, 2013; date of current version November 26, 2013. This work was supported in part by the National Transportation Research Center, Inc. through the U.S. Department of Transportation (USDOT) Research and Innovative Technology Administration under Grant DTRT-06-0043-U09 and in part by the USDOT Federal Highway Administration through the Dwight David Eisenhower Graduate Scholarship Program under Grant DDEGRD-09-X-00407. The Associate Editor for this paper was Prof. S. Sun. NR 14 TC 5 Z9 5 U1 1 U2 13 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1524-9050 EI 1558-0016 J9 IEEE T INTELL TRANSP JI IEEE Trans. Intell. Transp. Syst. PD DEC PY 2013 VL 14 IS 4 BP 1806 EP 1816 DI 10.1109/TITS.2013.2270107 PG 11 WC Engineering, Civil; Engineering, Electrical & Electronic; Transportation Science & Technology SC Engineering; Transportation GA 266UB UT WOS:000328048100023 ER PT J AU Catalao, JPS Contreras, J Bakirtzis, A Wang, JH AF Catalao, Joao P. S. Contreras, Javier Bakirtzis, Anastasios Wang, Jianhui TI Introduction to the Special Section on Real-Time Demand Response SO IEEE TRANSACTIONS ON SMART GRID LA English DT Editorial Material C1 [Catalao, Joao P. S.] Univ Beira Interior, Covilha, Portugal. [Contreras, Javier] Univ Castilla La Mancha, E-13071 Ciudad Real, Spain. [Bakirtzis, Anastasios] Aristotle Univ Thessaloniki, Thessaloniki, Greece. [Wang, Jianhui] Argonne Natl Lab, Argonne, IL 60439 USA. RP Catalao, JPS (reprint author), Univ Beira Interior, Covilha, Portugal. RI Bakirtzis, Anastasios/C-1529-2010; Catalao, Joao/I-3927-2012 OI Bakirtzis, Anastasios/0000-0003-2866-6755; Catalao, Joao/0000-0002-2105-3051 NR 0 TC 2 Z9 2 U1 0 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD DEC PY 2013 VL 4 IS 4 BP 1841 EP 1841 DI 10.1109/TSG.2013.2291699 PG 1 WC Engineering, Electrical & Electronic SC Engineering GA 266ZT UT WOS:000328064100011 ER PT J AU Ma, O Alkadi, N Cappers, P Denholm, P Dudley, J Goli, S Hummon, M Kiliccote, S MacDonald, J Matson, N Olsen, D Rose, C Sohn, MD Starke, M Kirby, B O'Malley, M AF Ma, Ookie Alkadi, Nasr Cappers, Peter Denholm, Paul Dudley, Junqiao Goli, Sasank Hummon, Marissa Kiliccote, Sila MacDonald, Jason Matson, Nance Olsen, Daniel Rose, Cody Sohn, Michael D. Starke, Michael Kirby, Brendan O'Malley, Mark TI Demand Response for Ancillary Services SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Aggregation; ancillary services; demand response; demand-side storage; electricity markets; institutional barriers; operating reserves; system flexibility; smart grid ID VARIABLE GENERATION AB Many demand response resources are technically capable of providing ancillary services. In some cases, they can provide superior response to generators, as the curtailment of load is typically much faster than ramping thermal and hydropower plants. Analysis and quantification of demand response resources providing ancillary services is necessary to understand the resources' economic value and impact on the power system. Methodologies used to study grid integration of variable generation can be adapted to the study of demand response. In the present work, we describe and implement a methodology to construct detailed temporal and spatial representations of demand response resources and to incorporate those resources into power system models. In addition, the paper outlines ways to evaluate barriers to implementation. We demonstrate how the combination of these three analyses can be used to assess economic value of the realizable potential of demand response for ancillary services. C1 [Ma, Ookie] US DOE, Washington, DC 20585 USA. [Cappers, Peter; Dudley, Junqiao; Goli, Sasank; Kiliccote, Sila; MacDonald, Jason; Matson, Nance; Olsen, Daniel; Rose, Cody; Sohn, Michael D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Alkadi, Nasr; Starke, Michael] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Denholm, Paul; Hummon, Marissa; Kirby, Brendan] Natl Renewable Energy Lab, Golden, CO 80403 USA. [O'Malley, Mark] Univ Coll Dublin, Dublin 4, Ireland. RP Ma, O (reprint author), US DOE, Washington, DC 20585 USA. RI MacDonald, Jason/C-8726-2013 OI MacDonald, Jason/0000-0003-0298-5387 FU Department of Energy Office of Energy Efficiency and Renewable Energy [DE-AC02-05CH11231, DE-AC05-00OR22725, DE-AC36-08GO28308]; Alliance for Sustainable Energy, LLC [AGG-1-11946-01] FX The present work originates from a U.S. Department of Energy workshop [37]. The workshop was attended by members of the electric power industry, researchers, and policy makers; and the study design and goals reflect their contributions to the collective thinking of the project team. We thank Dhruv Bhatnagar, Jacquelynne Hernadez, and Raymond Byrne of Sandia National Laboratories and Kerry Cheung, Fellow at the Department of Energy, for helpful comments and reviewing an earlier version of this paper. The work described in this report was funded by the Department of Energy Office of Energy Efficiency and Renewable Energy under Contract Nos. DE-AC02-05CH11231, DE-AC05-00OR22725, and DE-AC36-08GO28308 and by the Alliance for Sustainable Energy, LLC through subcontract AGG-1-11946-01. The opinions represented in this article are the authors' own and do not reflect the views of the Department of Energy or the U.S. Government. NR 28 TC 45 Z9 49 U1 0 U2 15 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD DEC PY 2013 VL 4 IS 4 BP 1988 EP 1995 DI 10.1109/TSG.2013.2258049 PG 8 WC Engineering, Electrical & Electronic SC Engineering GA 266ZT UT WOS:000328064100027 ER PT J AU Zhang, Y Lu, N AF Zhang, Yu Lu, Ning TI Parameter Selection for a Centralized Thermostatically Controlled Appliances Load Controller Used for Intra-Hour Load Balancing SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Ancillary service; demand response; direct load control; load management; optimal parameter selection; renewable integration; smart grid; thermostatically controlled appliances ID MANAGEMENT AB This paper presents a novel dynamic parameter selection process to optimize the performance of a centralized load controller designed to provide intra-hour load balancing services using thermostatically controlled appliances (TCAs). An optimal set of control parameters for the controller are selected by exhaustive simulations of control variables such as the sampling time of the forecaster, the magnitude of the load balancing signal, and the temperature deadband. The effects of TCA lock-off times, ambient temperatures, heat gains, and two-way communication delays on the controller design are also modeled. Customer comfort, device life cycles, and control errors are used as metrics to evaluate the performance. The results demonstrate that the optimized controller offers satisfactory performance considering all the operational uncertainties. C1 [Zhang, Yu; Lu, Ning] Pacific NW Natl Lab, Energy Sci & Technol Div, Richland, WA 99352 USA. RP Zhang, Y (reprint author), Pacific NW Natl Lab, Energy Sci & Technol Div, Richland, WA 99352 USA. EM yu.zhang@pnnl.gov; ninglu134@gmail.com FU U.S. Department of Energy by Battelle [DE-AC05-76RL01830] FX This work was conducted by Pacific Northwest National Laboratory, which is operated for the U.S. Department of Energy by Battelle under Contract DE-AC05-76RL01830. Paper no. TSG-00632-2012. NR 14 TC 8 Z9 10 U1 0 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD DEC PY 2013 VL 4 IS 4 BP 2100 EP 2108 DI 10.1109/TSG.2013.2258950 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA 266ZT UT WOS:000328064100038 ER PT J AU Guan, YP Fu, Y Liu, C Powell, W Ryan, S Watson, JP Wu, L AF Guan, Yongpei Fu, Yong Liu, Cong Powell, Warren Ryan, Sarah Watson, Jean-Paul Wu, Lei TI Introduction to the Special Section on Optimization Methods and Algorithms Applied to Smart Grid SO IEEE TRANSACTIONS ON SMART GRID LA English DT Editorial Material C1 [Guan, Yongpei] Univ Florida, Gainesville, FL 32611 USA. [Fu, Yong] Mississippi State Univ, Mississippi State, MS USA. [Liu, Cong] Argonne Natl Lab, Argonne, IL 60439 USA. [Powell, Warren] Princeton Univ, Princeton, NJ 08544 USA. [Ryan, Sarah] Iowa State Univ, Ames, IA USA. [Watson, Jean-Paul] Sandia Natl Labs, Livermore, CA USA. [Wu, Lei] Clarkson Univ, Potsdam, NY 13676 USA. RP Guan, YP (reprint author), Univ Florida, Gainesville, FL 32611 USA. NR 0 TC 0 Z9 0 U1 0 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD DEC PY 2013 VL 4 IS 4 BP 2121 EP 2121 DI 10.1109/TSG.2013.2291698 PG 1 WC Engineering, Electrical & Electronic SC Engineering GA 266ZT UT WOS:000328064100040 ER PT J AU Backhaus, S Bent, R Bono, J Lee, R Tracey, B Wolpert, D Xie, DP Yildiz, Y AF Backhaus, Scott Bent, Russell Bono, James Lee, Ritchie Tracey, Brendan Wolpert, David Xie, Dongping Yildiz, Yildiray TI Cyber-Physical Security: A Game Theory Model of Humans Interacting Over Control Systems SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Power system security; SCADA system; voltage control AB Recent years have seen increased interest in the design and deployment of smart grid devices and control algorithms. Each of these smart communicating devices represents a potential access point for an intruder spurring research into intruder prevention and detection. However, no security measures are complete, and intruding attackers will compromise smart grid devices leading to the attacker and the system operator interacting via the grid and its control systems. The outcome of these machine-mediated human-human interactions will depend on the design of the physical and control systems mediating the interactions. If these outcomes can be predicted via simulation, they can be used as a tool for designing attack-resilient grids and control systems. However, accurate predictions require good models of not just the physical and control systems, but also of the human decision making. In this manuscript, we present an approach to develop such tools, i.e., models of the decisions of the cyber-physical intruder who is attacking the systems and the system operator who is defending it, and demonstrate its usefulness for design. C1 [Backhaus, Scott; Bent, Russell; Wolpert, David] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Bono, James; Xie, Dongping] Amer Univ, Washington, DC 20016 USA. [Lee, Ritchie; Yildiz, Yildiray] NASA Ames, Mountain View, CA 94035 USA. [Tracey, Brendan] Stanford Univ, Stanford, CA 94305 USA. RP Backhaus, S (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. OI Backhaus, Scott/0000-0002-0344-6791; Bent, Russell/0000-0002-7300-151X NR 24 TC 11 Z9 13 U1 8 U2 38 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD DEC PY 2013 VL 4 IS 4 BP 2320 EP 2327 DI 10.1109/TSG.2013.2270291 PG 8 WC Engineering, Electrical & Electronic SC Engineering GA 266ZT UT WOS:000328064100060 ER PT J AU Jin, S Botterud, A Ryan, SM AF Jin, Shan Botterud, Audun Ryan, Sarah M. TI Impact of Demand Response on Thermal Generation Investment With High Wind Penetration SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Demand response; electricity markets; generation capacity investment; wind energy ID ELECTRICITY; MARKET AB We present a stochastic programming model for investments in thermal generation capacity to study the impact of demand response (DR) at high wind penetration levels. The investment model combines continuous operational constraints and wind scenarios to represent the implications of wind variability and uncertainty at the operational level. DR is represented in terms of linear price-responsive demand functions. A numerical case study based on load and wind profiles of Illinois is constructed with 20 candidate generating units of various types. Numerical results show the impact of DR on both investment and operational decisions. We also propose a model in which DR provides operating reserves and discuss its impact on lowering the total capacity needed in the system. We observe that a relatively small amount of DR capacity is sufficient to enhance the system reliability. When compared to the case with no DR, a modest level of DR results in less wind curtailment and better satisfaction of reserve requirements, as well as improvements in both the social surplus and generator utilization, as measured by capacity factors. C1 [Jin, Shan] Iowa State Univ, Ames, IA 50010 USA. [Botterud, Audun] Argonne Natl Lab, Ctr Energy Environm & Econ Syst Anal, Decis & Informat Sci Div, Argonne, IL 60439 USA. [Ryan, Sarah M.] Iowa State Univ, Dept Ind & Mfg Syst Engn, Ames, IA 50010 USA. RP Jin, S (reprint author), Liberty Mutual Insurance Grp, Boston, MA 02116 USA. EM shan.jin.c@gmail.com; abotterud@anl.gov; smryan@ias-tate.edu OI Ryan, Sarah/0000-0001-5903-1432 FU U.S. Department of Energy; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX Manuscript received September 20, 2012; revised March 20, 2013, August 07, 2013; accepted August 11, 2013. Date of publication November 04, 2013; date of current version November 25, 2013. The authors acknowledge the U.S. Department of Energy's Wind Power Program, for funding the research presented in this paper. The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up non-exclusive, 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. Paper no. TSG-00591-2012. NR 31 TC 9 Z9 13 U1 1 U2 5 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD DEC PY 2013 VL 4 IS 4 BP 2374 EP 2383 DI 10.1109/TSG.2013.2278882 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA 266ZT UT WOS:000328064100066 ER PT J AU Duke, DJ Schmidt, DP Neroorkar, K Kastengren, AL Powell, CF AF Duke, Daniel J. Schmidt, David P. Neroorkar, Kshitij Kastengren, Alan L. Powell, Christopher F. TI High-resolution large eddy simulations of cavitating gasoline-ethanol blends SO INTERNATIONAL JOURNAL OF ENGINE RESEARCH LA English DT Article DE OpenFOAM; HRMFoam; gasoline; ethanol; X-ray radiography ID EMISSION CHARACTERISTICS; FLOW; SPRAY; ENGINE; FUELS; MODEL; ATOMIZATION; ORIFICE; NOZZLE AB Cavitation plays an important role in the formation of sprays in fuel injection systems. With the increasing use of gasoline-ethanol blends, there is a need to understand how changes in fluid properties due to the use of these fuels can alter cavitation behavior. Gasoline-ethanol blends are azeotropic mixtures whose properties are difficult to model. We have tabulated the thermodynamic properties of gasoline-ethanol blends using a method developed for flash-boiling simulations. The properties of neat gasoline and ethanol were obtained from National Institute of Standards and Technology REFPROP data, and blends from 0% to 85% ethanol by mass have been tabulated. We have undertaken high-resolution three-dimensional numerical simulations of cavitating flow in a 500-mu m-diameter submerged nozzle using the in-house HRMFoam homogeneous relaxation model constructed from the OpenFOAM toolkit. The simulations are conducted at 1 MPa inlet pressure and atmospheric outlet pressure, corresponding to a cavitation number range of 1.066-1.084 and a Reynolds number range of 15,000-40,000. For the pure gasoline case, the numerical simulations are compared with synchrotron X-ray radiography measurements. Despite significant variation in the fluid properties, the distribution of cavitation vapor in the nozzle is relatively unaffected by the gasoline-ethanol ratio. The vapor remains attached to the nozzle wall, resulting in an unstable annular two-phase jet in the outlet. Including turbulence at the conditions studied does not significantly change mixing behavior, because the thermal nonequilibrium at the vapor-liquid interfaces acts to low-pass filter the turbulent fluctuations in both the nozzle boundary layer and jet mixing layer. C1 [Duke, Daniel J.; Powell, Christopher F.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. [Duke, Daniel J.] Monash Univ, Dept Mech & Aerosp Engn, Lab Turbulence Res Aerosp & Combust, Melbourne, Vic 3004, Australia. [Schmidt, David P.; Neroorkar, Kshitij] Univ Massachusetts, Dept Mech & Ind Engn, Amherst, MA 01003 USA. [Kastengren, Alan L.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. RP Duke, DJ (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 South Cass Ave, Argonne, IL 60439 USA. EM dduke@anl.gov FU US Department of Energy (DOE) [DE-AC02-06CH11357]; DOE Vehicle Technologies Program; ANSTO Fulbright Scholarship in Nuclear Science Technology FX Use of the APS is supported by the US Department of Energy (DOE) under Contract No. DE-AC02-06CH11357. The fuel spray research is sponsored by the DOE Vehicle Technologies Program. D.J.D. was supported by an ANSTO Fulbright Scholarship in Nuclear Science & Technology during the research. NR 40 TC 9 Z9 9 U1 3 U2 18 PU SAGE PUBLICATIONS LTD PI LONDON PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND SN 1468-0874 EI 2041-3149 J9 INT J ENGINE RES JI Int. J. Engine Res. PD DEC PY 2013 VL 14 IS 6 SI SI BP 578 EP 589 DI 10.1177/1468087413501824 PG 12 WC Thermodynamics; Engineering, Mechanical; Transportation Science & Technology SC Thermodynamics; Engineering; Transportation GA 262SO UT WOS:000327758100005 ER PT J AU Buchko, GW Hewitt, SN Van Voorhis, WC Myler, PJ AF Buchko, Garry W. Hewitt, Stephen N. Van Voorhis, Wesley C. Myler, Peter J. TI Solution structure of a putative FKBP-type peptidyl-propyl cis-trans isomerase from Giardia lamblia SO JOURNAL OF BIOMOLECULAR NMR LA English DT Article ID NMR-SPECTROSCOPY; BINDING DOMAIN; FK506; RAPAMYCIN C1 [Buchko, Garry W.; Hewitt, Stephen N.; 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. [Hewitt, Stephen N.; Van Voorhis, Wesley C.] Univ Washington, Dept Med, Seattle, WA 98185 USA. [Myler, Peter J.] Seattle Biomed Res Inst, Seattle, WA 98109 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), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 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 [HHSN272201200025C, HHSN272200700057C]; U.S. Department of Energy's Office of Biological and Environmental Research (BER) FX Funding for this research was provided by the National Institute of Allergy and Infectious Diseases, National Institute of Health, Department of Health and Human Services, under Federal Contract numbers HHSN272201200025C and HHSN272200700057C. The SSGCID internal ID for Gl-FKBP is GilaA.00840.a. Much 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 20 TC 0 Z9 0 U1 1 U2 9 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0925-2738 EI 1573-5001 J9 J BIOMOL NMR JI J. Biomol. NMR PD DEC PY 2013 VL 57 IS 4 BP 369 EP 374 DI 10.1007/s10858-013-9797-8 PG 6 WC Biochemistry & Molecular Biology; Spectroscopy SC Biochemistry & Molecular Biology; Spectroscopy GA 268BH UT WOS:000328142300006 PM 24293257 ER PT J AU Kharche, N Boykin, TB Nayak, SK AF Kharche, Neerav Boykin, Timothy B. Nayak, Saroj K. TI Multiscale modeling of screening effects on conductivity of graphene in weakly bonded graphene-dielectric heterostructures SO JOURNAL OF COMPUTATIONAL ELECTRONICS LA English DT Article DE Graphene; Non-local screening; van der Waals interaction; 2D layered materials; DFT ID EFFECTIVE ELECTRON-MOBILITY; FIELD-EFFECT TRANSISTORS; EPITAXIAL-GRAPHENE; ADDITION ENERGIES; PERFORMANCE; SCATTERING; LAYERS; PSEUDOPOTENTIALS; INTERFACES; TRANSPORT AB Graphene is often surrounded by different dielectric materials when integrated into realistic devices. The absence of dangling bonds allows graphene to bond weakly via the van der Waals interaction with the adjacent material surfaces and to retain its peculiar linear band structure. In such weakly bonded systems, however, the electronic properties of graphene are affected by the dielectric screening due to the long-range Coulomb interaction with the surrounding materials. Including the surrounding materials in the first principles density functional theory (DFT) calculations is computationally very demanding due to the large super-cell size required to model heterogeneous interfaces. Here, we employ a multiscale approach combining DFT and the classical image-potential model to investigate the effects of screening from the surrounding materials (hBN, SiC, SiO2, Al2O3, and HfO2) on the dielectric function and charged impurity scattering limited conductivity of graphene. In this approach, the graphene layer is modeled using DFT and the screening from the surrounding materials is incorporated by introducing an effective dielectric function. The dielectric function and conductivity of graphene calculated using the simplified two-band Dirac model are compared with DFT calculations. The two-band Dirac model is found to significantly overestimate the dielectric screening and charged impurity scattering limited conductivity of graphene. The multiscale approach presented here can also be used to study screening effects in weakly bonded heterostructures of other emerging two-dimensional materials such as metal dichalcogenides. C1 [Kharche, Neerav] Rensselaer Polytech Inst, Computat Ctr Nanotechnol Innovat, Troy, NY 12180 USA. [Kharche, Neerav; Nayak, Saroj K.] Rensselaer Polytech Inst, Dept Phys Appl Phys & Astron, Troy, NY 12180 USA. [Boykin, Timothy B.] Univ Alabama, Dept Elect & Comp Engn, Huntsville, AL 35899 USA. [Nayak, Saroj K.] Indian Inst Technol, Sch Basic Sci, Bhubaneswar 751007, Orissa, India. RP Kharche, N (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM nkharche@bnl.gov RI Kharche, Neerav/F-4331-2015 OI Kharche, Neerav/0000-0003-1014-6022 FU New York State Focus Center; NSF PetaApps [0749140]; Army Research Laboratory [W911NF-12-2-0023]; State of New York; NSF FX This work was supported in part by New York State Focus Center and in part by the NSF PetaApps grant number 0749140, and an anonymous gift from Rensselaer. The work was partly supported by Army Research Laboratory under the cooperative agreement number W911NF-12-2-0023. Computing resources of the Computational Center for Nanotechnology Innovations at Rensselaer partly funded by State of New York and of nanoHUB.org funded by the NSF have been used for this work. NR 57 TC 1 Z9 1 U1 3 U2 47 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1569-8025 J9 J COMPUT ELECTRON JI J. Comput. Electron. PD DEC PY 2013 VL 12 IS 4 SI SI BP 722 EP 729 DI 10.1007/s10825-013-0524-1 PG 8 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA 268XS UT WOS:000328204600019 ER PT J AU Brand, V Baker, MS de Boer, MP AF Brand, Vitali Baker, Michael S. de Boer, Maarten P. TI Contamination Thresholds of Pt- and RuO2-Coated Ohmic Switches SO JOURNAL OF MICROELECTROMECHANICAL SYSTEMS LA English DT Article DE Microswitch; nanoswitch; cold-switching; hydrocarbon; Pt; RuO2 ID CONTACT MATERIALS; MEMS SWITCHES; RESISTANCE; AU AB Micro-and nano-mechanical switches are being considered as complements to solid state transistors. While several different device designs may satisfy performance requirements, contact reliability due to hydrocarbon contamination remains a critical concern in each. This issue can be addressed by identifying contact materials and environments that optimize immunity to contaminants. Here we demonstrate that RuO2, a conducting oxide, does not exhibit contaminant-induced degradation at up to 130 parts per million (PPM) benzene in a nitrogen/oxygen background, and experiences minimal electrical resistance rise at 1,300 PPM. In comparison, Pt-coated switches degrade significantly at only 0.02 PPM benzene contaminant level in nitrogen background. This paper establishes that a proper selection of materials and environment is a promising path toward achieving reliable micro- and nanoswitches. C1 [Brand, Vitali; de Boer, Maarten P.] Carnegie Mellon Univ, Dept Mech Engn, Pittsburgh, PA 15213 USA. [Baker, Michael S.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Brand, V (reprint author), Carnegie Mellon Univ, Dept Mech Engn, Pittsburgh, PA 15213 USA. EM vbrand@andrew.cmu.edu; msbaker@sandia.gov; mpdebo@andrew.cmu.edu RI de Boer, Maarten/C-1525-2013 OI de Boer, Maarten/0000-0003-1574-9324 FU National Science Foundation [CMMI 1334572] FX This work was supported in part by the National Science Foundation under Grant CMMI 1334572. NR 23 TC 6 Z9 6 U1 2 U2 16 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 DEC PY 2013 VL 22 IS 6 BP 1248 EP 1250 DI 10.1109/JMEMS.2013.2282397 PG 3 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Instruments & Instrumentation; Physics, Applied SC Engineering; Science & Technology - Other Topics; Instruments & Instrumentation; Physics GA 266TT UT WOS:000328047300001 ER PT J AU Tice, JD Rosheck, JB Hamlin, CD Apblett, CA Kenis, PJA AF Tice, Joshua D. Rosheck, John B. Hamlin, Christopher D. Apblett, Christopher A. Kenis, Paul J. A. TI Normally-Closed Electrostatic Microvalve Fabricated Using Exclusively Soft-Lithographic Techniques and Operated With Portable Electronics SO JOURNAL OF MICROELECTROMECHANICAL SYSTEMS LA English DT Article DE Carbon nanotubes; electrostatic microvalve; poly (dimethylsiloxane); soft-lithography ID MICROFLUIDIC PLATFORM; DESIGN CONSIDERATIONS; VALVES; ACTUATORS; CIRCUITS; DEVICES AB We report an elastomer-based electrostatic microvalve that was fabricated using replica molding, micro-transfer printing, and plasma bonding. The microvalve can be actuated with an electric potential of similar to 220 V and can withstand pressures up to 3 kPa. Sixteen independently-operated valves were integrated on a single chip and operated with portable electronics. C1 [Tice, Joshua D.; Rosheck, John B.; Kenis, Paul J. A.] Univ Illinois, Sch Chem Sci, Urbana, IL 61801 USA. [Hamlin, Christopher D.; Apblett, Christopher A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Hamlin, Christopher D.; Apblett, Christopher A.] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA. RP Tice, JD (reprint author), Univ Illinois, Sch Chem Sci, Urbana, IL 61801 USA. EM joshtice@illinois.edu; jrosheck@illinois.edu; cdhamlin@sandia.gov; caapble@sandia.gov; kenis@illinois.edu RI Kenis, Paul/S-7229-2016 OI Kenis, Paul/0000-0001-7348-0381 FU Sandia National Laboratories; DOE [LDRD PR 922327]; NSF [DMI-0328162] FX This work was supported in part by Sandia National Laboratories funded by the DOE under Grant LDRD PR 922327 and in part by the NSF-funded Center for Nanoscale Chemical Electrical Mechanical Manufacturing Systems at the University of Illinois under Grant DMI-0328162. NR 28 TC 2 Z9 2 U1 3 U2 23 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 DEC PY 2013 VL 22 IS 6 BP 1251 EP 1253 DI 10.1109/JMEMS.2013.2282711 PG 3 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Instruments & Instrumentation; Physics, Applied SC Engineering; Science & Technology - Other Topics; Instruments & Instrumentation; Physics GA 266TT UT WOS:000328047300002 ER PT J AU Safi, A Kang, W Czapleski, D Divan, R Moldovan, N Espinosa, HD AF Safi, Asmahan Kang, Wonmo Czapleski, David Divan, Ralu Moldovan, Nicolae Espinosa, Horacio D. TI Optimization of nanofountain probe microfabrication enables large-scale nanopatterning SO JOURNAL OF MICROMECHANICS AND MICROENGINEERING LA English DT Article ID DIP-PEN NANOLITHOGRAPHY; DIRECT DELIVERY; STEP COVERAGE; NANOTECHNOLOGY; SILICON; NANOFABRICATION; LITHOGRAPHY; ELECTRONICS; DEPOSITION; RESOLUTION AB A technological gap in nanomanufacturing has prevented the translation of many nanomaterial discoveries into real-world commercialized products. Bridging this gap requires a paradigm shift in methods for fabricating nanoscale devices in a reliable and repeatable fashion. Here we present the optimized fabrication of a robust and scalable nanoscale delivery platform, the nanofountain probe (NFP), for parallel direct-write of functional materials. Microfabrication of a new generation of NFP was realized with the aim of increasing the uniformity of the device structure. Optimized probe geometry was integrated into the design and fabrication process by modifying the precursor mask dimensions and by using an isotropic selective dry etching of the outer shell that defines the protrusion area. Probes with well-conserved sharp tips and controlled protrusion lengths were obtained. Sealing effectiveness of the channels was optimized. A conformal tetraethyl orthosilicate based oxide layer increased the sealing efficacy while minimizing the required thickness. A compensation scheme based on the residual stresses in each layer was implemented to minimize bending of the cantilever after releasing the device. The device was tested by patterning ferritin catalyst arrays on silicon dioxide with sub-100 nm resolution. The optimized probes increased the control over the parallel patterning resolution which enables manufacturing of ordered arrays of nanomaterials. C1 [Safi, Asmahan; Kang, Wonmo; Espinosa, Horacio D.] Northwestern Univ, Dept Mech Engn, Evanston, IL 60202 USA. [Kang, Wonmo; Moldovan, Nicolae; Espinosa, Horacio D.] iNfinitesimal LLC, Winnetka, IL 60093 USA. [Czapleski, David; Divan, Ralu] Argonne Natl Labs, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Safi, A (reprint author), Northwestern Univ, Dept Mech Engn, 2145 Sheridan Rd, Evanston, IL 60202 USA. EM espinosa@northwestern.edu RI Espinosa, Horatio/B-6693-2009 FU Nanoscale Science and Engineering Initiative of the National Science Foundation (NSF) under NSF [EEC-0647560]; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357]; NSF [ECS-0335765] FX We thank Christina S Miller of the Center for Nanoscale Materials (CNM) at Argonne National Laboratories for the support provided for lithography and etching experiments and Rebecca McNaughton for reviewing structure of the manuscript. HDE acknowledges the support provided by the Nanoscale Science and Engineering Initiative of the National Science Foundation (NSF) under NSF Award EEC-0647560. This work was performed in part at the Center for Nanoscale Materials (CNM), which is supported by the US Department of Energy, Office of Basic Energy Sciences under contract no. DE-AC02-06CH11357, and in part at the fabrication facilities of the Cornell University NanoScale Facility (Ithaca, NY), which is supported by NSF grant ECS-0335765. NR 41 TC 3 Z9 3 U1 0 U2 23 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0960-1317 EI 1361-6439 J9 J MICROMECH MICROENG JI J. Micromech. Microeng. PD DEC PY 2013 VL 23 IS 12 AR 125014 DI 10.1088/0960-1317/23/12/125014 PG 10 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Instruments & Instrumentation; Physics, Applied SC Engineering; Science & Technology - Other Topics; Instruments & Instrumentation; Physics GA 258CP UT WOS:000327437000014 ER PT J AU Ward, DK Zhou, XW Wong, BM Doty, FP AF Ward, Donald K. Zhou, Xiaowang Wong, Bryan M. Doty, F. Patrick TI A refined parameterization of the analytical Cd-Zn-Te bond-order potential SO JOURNAL OF MOLECULAR MODELING LA English DT Article DE Cadmium zinc telluride; Molecular dynamics; Bond-order potential ID MOLECULAR-DYNAMICS; OPTIMIZATION; SIMULATIONS; TRANSPORT; TELLURIDE; SI(001); CDZNTE AB This paper reports an updated parameterization for a CdTe bond order potential. The original potential is a rigorously parameterized analytical bond order potential for ternary the Cd-Zn-Te systems. This potential effectively captures property trends of multiple Cd, Zn, Te, CdZn, CdTe, ZnTe, and Cd1-xZnxTe phases including clusters, lattices, defects, and surfaces. It also enables crystalline growth simulations of stoichiometric compounds/alloys from non-stoichiometric vapors. However, the potential over predicts the zinc-blende CdTe lattice constant compared to experimental data. Here, we report a refined analytical Cd-Zn-Te bond order potential parameterization that predicts a better CdTe lattice constant. Characteristics of the second potential are given based on comparisons with both literature potentials and the quantum mechanical calculations. C1 [Ward, Donald K.; Doty, F. Patrick] Sandia Natl Labs, Radiat & Nucl Detect Mat & Anal Dept, Livermore, CA 94550 USA. [Zhou, Xiaowang] Sandia Natl Labs, Mech Mat Dept, Livermore, CA 94450 USA. [Wong, Bryan M.] Drexel Univ, Dept Chem, Philadelphia, PA 19104 USA. [Wong, Bryan M.] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. RP Ward, DK (reprint author), Sandia Natl Labs, Radiat & Nucl Detect Mat & Anal Dept, Livermore, CA 94550 USA. EM donward@sandia.gov RI Wong, Bryan/B-1663-2009 OI Wong, Bryan/0000-0002-3477-8043 FU National Nuclear Security Administration (NNSA)/Department of Energy (DOE) Office of Nonproliferation Research and Development, Proliferation Detection Program, Advanced Materials Portfolio FX This work is supported by the National Nuclear Security Administration (NNSA)/Department of Energy (DOE) Office of Nonproliferation Research and Development, Proliferation Detection Program, Advanced Materials Portfolio. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US DOE's National Nuclear Security NR 36 TC 6 Z9 6 U1 0 U2 12 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1610-2940 EI 0948-5023 J9 J MOL MODEL JI J. Mol. Model. PD DEC PY 2013 VL 19 IS 12 BP 5469 EP 5477 DI 10.1007/s00894-013-2004-8 PG 9 WC Biochemistry & Molecular Biology; Biophysics; Chemistry, Multidisciplinary; Computer Science, Interdisciplinary Applications SC Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science GA 268YB UT WOS:000328205700032 PM 24220925 ER PT J AU Chen, M Hung, L Huang, C Xia, JC Carter, EA AF Chen, Mohan Hung, Linda Huang, Chen Xia, Junchao Carter, Emily A. TI The melting point of lithium: an orbital-free first-principles molecular dynamics study SO MOLECULAR PHYSICS LA English DT Article DE orbital-free density functional theory; molecular dynamics; melting temperature; liquid lithium; superheating effect ID KINETIC-ENERGY FUNCTIONALS; TRANSFERABLE LOCAL PSEUDOPOTENTIALS; AUGMENTED-WAVE METHOD; AB-INITIO SIMULATION; ELECTRON-GAS; COMPUTER-SIMULATION; DENSITY FUNCTIONALS; LIQUID INTERFACE; ALUMINUM; SODIUM AB The melting point of liquid lithium near zero pressure is studied with large-scale orbital-free first-principles molecular dynamics (OF-FPMD) in the isobaric-isothermal ensemble. We adopt the Wang-Govind-Carter (WGC) functional as our kinetic energy density functional (KEDF) and construct a bulk-derived local pseudopotential (BLPS) for Li. Our simulations employ both the heat-until-melts' method and the coexistence method. We predict 465 K as an upper bound of the melting point of Li from the heat-until-melts' method, while we predict 434 K as the melting point of Li from the coexistence method. These values compare well with an experimental melting point of 453 K at zero pressure. Furthermore, we calculate a few important properties of liquid Li including the diffusion coefficients, pair distribution functions, static structure factors, and compressibilities of Li at 470 K and 725 K in the canonical ensemble. Our theoretically-obtained results show good agreement with known experimental results, suggesting that OF-FPMD using a non-local KEDF and a BLPS is capable of accurately describing liquid metals. C1 [Chen, Mohan; Xia, Junchao; Carter, Emily A.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. [Hung, Linda] CNRS, CEA DSM, Lab Solides Irradies Ecole Polytech, F-91128 Palaiseau, France. [Huang, Chen] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87544 USA. [Carter, Emily A.] Princeton Univ, Andlinger Ctr Energy & Environm, Princeton, NJ 08544 USA. [Carter, Emily A.] Princeton Univ, Program Appl & Computat Math, Princeton, NJ 08544 USA. RP Carter, EA (reprint author), Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. EM eac@princeton.edu RI Huang, Chen/C-4598-2013; Hung, Linda/E-9527-2011; Carter, Emily/P-4075-2014; Chen, Mohan/F-4621-2017 OI Hung, Linda/0000-0002-1578-6152; Chen, Mohan/0000-0002-8071-5633 FU Office of Naval Research; Department of Energy, Fusion Energy Sciences FX It is a pleasure to dedicate this article to Prof Giovanni Ciccotti on the occasion of a special birthday milestone. Long ago, he taught one of us (EAC) everything she knows about molecular dynamics simulations. We thank the Office of Naval Research and the Department of Energy, Fusion Energy Sciences funding for support of this research. We are grateful to Ilgyou Shin, Dr Youqi Ke, Dr Florian Libisch, Joseph Vella, and Prof Athanassios Panagiotopoulos for helpful discussions. We thank Dr John Keith for help in editing this manuscript. NR 60 TC 12 Z9 12 U1 2 U2 19 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0026-8976 EI 1362-3028 J9 MOL PHYS JI Mol. Phys. PD DEC 1 PY 2013 VL 111 IS 22-23 SI SI BP 3448 EP 3456 DI 10.1080/00268976.2013.828379 PG 9 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 256GB UT WOS:000327296600015 ER PT J AU Liu, KH Hong, XP Zhou, Q Jin, CH Li, JH Zhou, WW Liu, J Wang, EG Zettl, A Wang, F AF Liu, Kaihui Hong, Xiaoping Zhou, Qin Jin, Chenhao Li, Jinghua Zhou, Weiwei Liu, Jie Wang, Enge Zettl, Alex Wang, Feng TI High-throughput optical imaging and spectroscopy of individual carbon nanotubes in devices SO NATURE NANOTECHNOLOGY LA English DT Article ID TRANSITIONS; SPECTRA; SCATTERING; GROWTH; RAMAN; LONG AB Single-walled carbon nanotubes are uniquely identified by a pair of chirality indices (n, m), which dictate the physical structures and electronic properties of each species(1). Carbon nanotube research is currently facing two outstanding challenges: achieving chirality-controlled growth and understanding chirality- dependent device physics(2-6). Addressing these challenges requires, respectively, high-throughput determination of the nanotube chirality distribution on growth substrates and in situ characterization of the nanotube electronic structure in operating devices. Direct optical imaging and spectroscopy techniques are well suited for both goals(7-9), but their implementation at the single nanotube level has remained a challenge due to the small nanotube signal and unavoidable environment background(10-17). Here, we report high-throughput real-time optical imaging and broadband in situ spectroscopy of individual carbon nanotubes on various substrates and in field-effect transistor devices using polarization-based microscopy combined with supercontinuum laser illumination. Our technique enables the complete chirality profiling of hundreds of individual carbon nanotubes, both semiconducting and metallic, on a growth substrate. In devices, we observe that highorder nanotube optical resonances are dramatically broadened by electrostatic doping, an unexpected behaviour that points to strong interband electron-electron scattering processes that could dominate ultrafast dynamics of excited states in carbon nanotubes. C1 [Liu, Kaihui; Hong, Xiaoping; Zhou, Qin; Jin, Chenhao; Zettl, Alex; Wang, Feng] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Li, Jinghua; Zhou, Weiwei; Liu, Jie] Duke Univ, Dept Chem, Durham, NC 27708 USA. [Wang, Enge] Peking Univ, Sch Phys, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. [Zettl, Alex; Wang, Feng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Liu, KH (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM fengwang76@berkeley.edu RI Liu, Kaihui/A-9938-2014; Hong, Xiaoping/G-8673-2013; Liu, Jie/B-4440-2010; Zettl, Alex/O-4925-2016; wang, Feng/I-5727-2015 OI Hong, Xiaoping/0000-0002-5864-4533; Liu, Jie/0000-0003-0451-6111; Zettl, Alex/0000-0001-6330-136X; FU National Science Foundation (NSF) [0846648]; NSF Center for Integrated Nanomechanical Systems [EEC-0832819]; NSF [CHE-1213469]; US Department of Energy [DE-SC0003949, DE-AC02-05CH11231]; Duke SMiF (Shared Materials Instrumentation Facilities) FX Nanotube synthesis and optical spectroscopy were supported by a National Science Foundation (NSF) CAREER grant (no. 0846648), the NSF Center for Integrated Nanomechanical Systems (no. EEC-0832819) and NSF grant no. CHE-1213469. Support for device fabrication and characterization instrumentation was provided by the Director, Office of Energy Research, Materials Sciences and Engineering Division, of the US Department of Energy (contract nos. DE-SC0003949 and DE-AC02-05CH11231). J.L. and W.Z. also acknowledge support from Duke SMiF (Shared Materials Instrumentation Facilities). NR 33 TC 33 Z9 33 U1 5 U2 112 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 DEC PY 2013 VL 8 IS 12 BP 917 EP 922 DI 10.1038/NNANO.2013.227 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA 265IF UT WOS:000327943400019 PM 24213280 ER PT J AU Norman, MR AF Norman, Michael R. TI HIGH-TEMPERATURE SUPERCONDUCTORS Plane speaking SO NATURE PHYSICS LA English DT News Item ID QUANTUM OSCILLATIONS C1 Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Norman, MR (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM norman@anl.gov RI Norman, Michael/C-3644-2013 NR 8 TC 1 Z9 1 U1 2 U2 22 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 DEC PY 2013 VL 9 IS 12 BP 757 EP 758 DI 10.1038/nphys2822 PG 3 WC Physics, Multidisciplinary SC Physics GA 265IO UT WOS:000327944600007 ER PT J AU Li, J Guo, HY Wan, BN Gong, XZ Liang, YF Xu, GS Gan, KF Hu, JS Wang, HQ Wang, L Zeng, L Zhao, YP Denner, P Jackson, GL Loarte, A Maingi, R Menard, JE Rack, M Zou, XL AF Li, J. Guo, H. Y. Wan, B. N. Gong, X. Z. Liang, Y. F. Xu, G. S. Gan, K. F. Hu, J. S. Wang, H. Q. Wang, L. Zeng, L. Zhao, Y. P. Denner, P. Jackson, G. L. Loarte, A. Maingi, R. Menard, J. E. Rack, M. Zou, X. L. TI A long-pulse high-confinement plasma regime in the Experimental Advanced Superconducting Tokamak SO NATURE PHYSICS LA English DT Article ID STEADY-STATE OPERATION; ELMY H-MODES; ASDEX UPGRADE; HIGH-DENSITY; STABILITY; JET; PERFORMANCE; DISCHARGES; TRANSPORT; PROGRESS AB High-performance and long-pulse operation is a crucial goal of current magnetic fusion research. Here, we demonstrate a high-confinement plasma regime known as an H-mode with a record pulse length of over 30 s in the Experimental Advanced Superconducting Tokamak sustained by lower hybrid wave current drive (LHCD) with advanced lithium wall conditioning. We find that LHCD provides a flexible boundary control for a ubiquitous edge instability in H-mode plasmas known as an edge-localized mode, which leads to a marked reduction in the heat load on the vessel wall compared with standard edge-localized modes. LHCD also induces edge plasma ergodization that broadens the heat deposition footprint. The heat transport caused by this ergodization can be actively controlled by regulating the edge plasma conditions. This potentially offers a new means for heat-flux control, which is a key issue for next-step fusion development. C1 [Li, J.; Guo, H. Y.; Wan, B. N.; Gong, X. Z.; Liang, Y. F.; Xu, G. S.; Gan, K. F.; Hu, J. S.; Wang, H. Q.; Wang, L.; Zeng, L.; Zhao, Y. P.] Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China. [Guo, H. Y.] Tri Alpha Energy Inc, Rancho Santa Margarita, CA 92688 USA. [Liang, Y. F.; Denner, P.; Rack, M.] Forschungszentrum Julich, Assoc EURATOM FZ Julich, Inst Energie & Klimaforsch Plasmaphys, Trilateral Euregio Cluster, D-52425 Julich, Germany. [Jackson, G. L.] Gen Atom Co, San Diego, CA 92186 USA. [Loarte, A.] ITER Org, F-13115 St Paul Les Durance, France. [Maingi, R.; Menard, J. E.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Maingi, R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Zou, X. L.] CEA, IRFM, F-13108 St Paul Les Durance, France. RP Guo, HY (reprint author), Chinese Acad Sci, Inst Plasma Phys, Hefei 230031, Peoples R China. EM hyguo@ipp.ac.cn RI Xu, Guosheng/B-4857-2013; OI Menard, Jonathan/0000-0003-1292-3286 FU National Nature Science Foundation of China [11021565]; National Magnetic Confinement Fusion Science Program of China [2010GB104001, 2010GB104002, 2011GB101000, 2011GB107001, 2012GB101001, 2013GB107003, 2013GB106003]; Thousand Talent Plan of China; Helmholtz Association [VH-NG-410] FX We would like to acknowledge the support and contributions from the rest of the EAST team and collaborators. This work was supported in part by the National Nature Science Foundation of China under Contract No. 11021565 and the National Magnetic Confinement Fusion Science Program of China under Contract Nos. 2010GB104001, 2010GB104002, 2011GB101000, 2011GB107001, 2012GB101001, 2013GB107003 and 2013GB106003, as well as the Thousand Talent Plan of China and Helmholtz Association in the frame of the Helmholtz-University Young Investigators Group VH-NG-410. The views and opinions expressed herein do not necessarily reflect those of the ITER Organization. NR 42 TC 75 Z9 76 U1 18 U2 73 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 DEC PY 2013 VL 9 IS 12 BP 817 EP 821 DI 10.1038/NPHYS2795 PG 5 WC Physics, Multidisciplinary SC Physics GA 265IO UT WOS:000327944600022 ER PT J AU Lovci, MT Ghanem, D Marr, H Arnold, J Gee, S Parra, M Liang, TY Stark, TJ Gehman, LT Hoon, S Massirer, KB Pratt, GA Black, DL Gray, JW Conboy, JG Yeo, GW AF Lovci, Michael T. Ghanem, Dana Marr, Henry Arnold, Justin Gee, Sherry Parra, Marilyn Liang, Tiffany Y. Stark, Thomas J. Gehman, Lauren T. Hoon, Shawn Massirer, Katlin B. Pratt, Gabriel A. Black, Douglas L. Gray, Joe W. Conboy, John G. Yeo, Gene W. TI Rbfox proteins regulate alternative mRNA splicing through evolutionarily conserved RNA bridges SO NATURE STRUCTURAL & MOLECULAR BIOLOGY LA English DT Article ID GENOME-WIDE ANALYSIS; SECONDARY STRUCTURE; SACCHAROMYCES-CEREVISIAE; EXON INCLUSION; ELEMENTS; CODE; REVEALS; NETWORK; TDP-43; AUTISM AB Alternative splicing (AS) enables programmed diversity of gene expression across tissues and development. We show here that binding in distal intronic regions (>500 nucleotides (nt) from any exon) by Rbfox splicing factors important in development is extensive and is an active mode of splicing regulation. Similarly to exon-proximal sites, distal sites contain evolutionarily conserved GCATG sequences and are associated with AS activation and repression upon modulation of Rbfox abundance in human and mouse experimental systems. As a proof of principle, we validated the activity of two specific Rbfox enhancers in KIF21A and ENAH distal introns and showed that a conserved long-range RNA-RNA base-pairing interaction (an RNA bridge) is necessary for Rbfox-mediated exon inclusion in the ENAH gene. Thus we demonstrate a previously unknown RNA-mediated mechanism for AS control by distally bound RNA-binding proteins. C1 [Lovci, Michael T.; Arnold, Justin; Liang, Tiffany Y.; Stark, Thomas J.; Massirer, Katlin B.; Pratt, Gabriel A.; Yeo, Gene W.] Univ Calif San Diego, Dept Cellular & Mol Med, La Jolla, CA 92093 USA. [Lovci, Michael T.; Arnold, Justin; Liang, Tiffany Y.; Stark, Thomas J.; Massirer, Katlin B.; Pratt, Gabriel A.; Yeo, Gene W.] Univ Calif San Diego, Stem Cell Program, San Diego, CA 92103 USA. [Lovci, Michael T.; Arnold, Justin; Liang, Tiffany Y.; Stark, Thomas J.; Massirer, Katlin B.; Pratt, Gabriel A.; Yeo, Gene W.] Univ Calif San Diego, Inst Genom Med, La Jolla, CA 92093 USA. [Ghanem, Dana; Marr, Henry; Gee, Sherry; Parra, Marilyn; Conboy, John G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Life Sci Div, Berkeley, CA 94720 USA. [Gehman, Lauren T.; Black, Douglas L.] Univ Calif Los Angeles, Dept Microbiol Immunol & Mol Genet, Los Angeles, CA USA. [Gehman, Lauren T.; Black, Douglas L.] Univ Calif Los Angeles, Howard Hughes Med Inst, Los Angeles, CA 90024 USA. [Hoon, Shawn; Yeo, Gene W.] Agcy Sci Technol & Res, Inst Biomed Sci, Mol Engn Lab, Singapore, Singapore. [Hoon, Shawn] Nanyang Technol Univ, Sch Biol Sci, Singapore 639798, Singapore. [Gray, Joe W.] Oregon Hlth & Sci Univ, Dept Biomed Engn, Portland, OR 97201 USA. [Yeo, Gene W.] Natl Univ Singapore, Yong Loo Lin Sch Med, Singapore 117595, Singapore. RP Conboy, JG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Life Sci Div, Berkeley, CA 94720 USA. EM jgconboy@lbl.gov; geneyeo@ucsd.edu RI Lovci, Michael/C-8685-2014 OI Lovci, Michael/0000-0002-0077-7608 FU National Science Foundation; National Institute of Health [U54 HG007005, R01 HG004659, R01 GM084317, R01 NS075449, HL045182, DK094699, CA112970, CA126551]; Office of Science, and Office of Biological & Environmental Research of the US Department of Energy [DE-AC02-05CH1123]; US National Institutes of Health [RO1 GM49662]; [DK032094] FX The authors would like to thank A. Pasquinelli, N. Chi, K. Willert and L. Goldstein and members of the Yeo, Conboy and Goldstein labs for critical reading of the manuscript. M.T.L. is supported as a National Science Foundation GK12 Fellow. This work was supported by grants from the National Institute of Health to G.W.Y. (U54 HG007005, R01 HG004659, R01 GM084317 and R01 NS075449) and to J.G.C. (HL045182 and DK094699) and partially supported by grants to J.W.G. (CA112970 and CA126551). J.G.C. also acknowledges support from DK032094. This work was also supported by the Director, Office of Science, and Office of Biological & Environmental Research of the US Department of Energy under Contract No. DE-AC02-05CH1123. D.L.B. and L.T.G. were supported by US National Institutes of Health grant RO1 GM49662 to D.L.B. D.L.B. is an Investigator of the Howard Hughes Medical Institute. M.T.L. and G.W.Y. are grateful for a gift from P. Yang at Genentech that supported M.T.L. G.W.Y. is supported as an Alfred P. Sloan Research Fellow. NR 59 TC 53 Z9 53 U1 2 U2 11 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1545-9993 EI 1545-9985 J9 NAT STRUCT MOL BIOL JI Nat. Struct. Mol. Biol. PD DEC PY 2013 VL 20 IS 12 BP 1434 EP 1442 DI 10.1038/nsmb.2699 PG 9 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA 266FA UT WOS:000328007600016 PM 24213538 ER PT J AU Chen, WY Wen, JG Kirk, MA Miao, YB Ye, B Kleinfeldt, BR Oaks, AJ Stubbins, JF AF Chen, Wei-Ying Wen, Jianguo Kirk, Marquis A. Miao, Yinbin Ye, Bei Kleinfeldt, Brian R. Oaks, Aaron J. Stubbins, James F. TI Characterization of dislocation loops in CeO2 irradiated with high energy Krypton and Xenon SO PHILOSOPHICAL MAGAZINE LA English DT Article DE ion irradiation; irradiation effects; dislocations; nuclear materials; oxide thin films; electron microscopy ID RADIATION-DAMAGE; DEFECT CLUSTERS; UO2; BURNUP; CLARIFICATION; NUCLEATION; ELECTRONS; ZIRCONIA; DIOXIDE; GROWTH AB In order to fully characterize the structure of dislocation loops in CeO2, ion irradiations have been performed at 800 degrees C on CeO2 single-crystal thin films individually using 1MeV Kr ions and 150keV Xe ions, both to a dose of 5x10(14) ions/cm(2). Post-irradiation TEM examination, diffraction contrast imaging and high-resolution transmission electron microscopy (HRTEM), has confirmed that the irradiation-induced dislocation loops in CeO2 were Frank loops, having an interstitial nature with {111} habit planes and a 1/3 < 111 > Burgers vector. Dislocation loops were confirmed to be a stacking fault in nature through TEM observations of the interference fringes inside the loop periphery. C1 [Chen, Wei-Ying; Miao, Yinbin; Ye, Bei; Kleinfeldt, Brian R.; Oaks, Aaron J.; Stubbins, James F.] Univ Illinois, Dept Nucl Plasma & Radiol Engn, Urbana, IL 61801 USA. [Wen, Jianguo] Argonne Natl Lab, Ctr Electron Microscopy, Argonne, IL 60439 USA. [Kirk, Marquis A.] Argonne Natl Lab, Mat Sci Div, Argonne, IL 60439 USA. [Ye, Bei] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. RP Stubbins, JF (reprint author), Univ Illinois, Dept Nucl Plasma & Radiol Engn, 104 South Wright St, Urbana, IL 61801 USA. EM jstubbin@illinois.edu OI Oaks, Aaron/0000-0001-8552-242X; Miao, Yinbin/0000-0002-3128-4275 FU DOE NERI [DE-FC07-07ID14838, DEFG-07-14891]; ANL IVEM/Tandem; ANL Center for Electron Microscopy [DE-AC02-06CH11357] FX Discussions with Dr D. Yun are gratefully acknowledged. This work is supported by DOE NERI DE-FC07-07ID14838 and DOE NERI DEFG-07-14891, and the ANL IVEM/Tandem and ACAT works was supported by the ANL Center for Electron Microscopy under DE-AC02-06CH11357. NR 22 TC 4 Z9 4 U1 1 U2 14 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PD DEC 1 PY 2013 VL 93 IS 36 BP 4569 EP 4581 DI 10.1080/14786435.2013.838007 PG 13 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 259GF UT WOS:000327514700005 ER PT J AU Tsiamantas, C Psarros, C Mays, JW Pitsikalis, M AF Tsiamantas, Christos Psarros, Costas Mays, Jimmy W. Pitsikalis, Marinos TI Micellization behavior of model asymmetric miktoarm star copolymers of the AA'B type, where A is polyisoprene and B is polystyrene SO POLYMER JOURNAL LA English DT Article DE light scattering; micelles; miktoarm stars; solution properties; viscometry ID ANGLE NEUTRON-SCATTERING; BLOCK-COPOLYMERS; POLYMERIC MICELLES; ANIONIC-POLYMERIZATION; SELECTIVE SOLVENTS; LIGHT-SCATTERING; TRIBLOCK COPOLYMER; GRAFT-COPOLYMERS; DILUTE-SOLUTION; AQUEOUS-MEDIA AB Model asymmetric miktoarm star copolymers of the type AA'B, where A and A' are polyisoprenes (PIs) and B is deuterated polystyrene (PS), were synthesized by anionic polymerization high-vacuum techniques. Their micellization behavior was studied in n-decane, a selective solvent for the PI blocks, and N, N-dimethylacetamide (DMA), selective for the PS blocks. Utilizing static and dynamic light-scattering techniques along with dilute solution viscometry, parameters such as the aggregation number, N-w, the hydrodynamic and viscometric radii were determined. Based on these results, structural parameters of the micelles, that is, core and corona radii, as well as core-corona interfacial area, were calculated. The thermal stability of the micelles was also examined in both selective solvents. The macromolecular architecture was found to have a considerable effect on the micellization behavior of the block copolymers. C1 [Tsiamantas, Christos; Psarros, Costas; Pitsikalis, Marinos] Univ Athens, Dept Chem, Athens 15771, Greece. [Mays, Jimmy W.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Mays, Jimmy W.] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Pitsikalis, M (reprint author), Univ Athens, Dept Chem, Athens 15771, Greece. EM pitsikalis@chem.uoa.gr FU US Army Research Office [W911NF-10-1-0282] FX Part of this work was supported by the US Army Research Office (contract no. W911NF-10-1-0282). NR 105 TC 1 Z9 1 U1 2 U2 12 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 0032-3896 EI 1349-0540 J9 POLYM J JI Polym. J. PD DEC PY 2013 VL 45 IS 12 BP 1216 EP 1223 DI 10.1038/pj.2013.54 PG 8 WC Polymer Science SC Polymer Science GA 268RL UT WOS:000328188100008 ER PT J AU Meng, C Peng, RW Fan, RH Huang, XR Wang, M AF Meng Chong Peng RuWen Fan RenHao Huang XianRong Wang Mu TI Making structured metals transparent for broadband electromagnetic waves SO SCIENCE CHINA-INFORMATION SCIENCES LA English DT Article DE transparent metal structures; broadband transmission; surface plasmons ID EXTRAORDINARY OPTICAL-TRANSMISSION; REFRACTIVE-INDEX; METAMATERIALS; TERAHERTZ; FIELDS AB In this review, we present our recent work on making structured metals transparent for broadband electromagnetic waves by surface plasmons (SPs) or spoof surface plasmons (SSPs). First, we demonstrate that the interference between the localized and propagating SPs plays an important role in the optical transmission through arrays of sub-wavelength holes. The observed phenomena belong to the category of plasmonic Fano effects. Second, we show that the transmission enhancement originates not only from the coupling between the incident light and the excited SPs but also from the coupling among these SPs in multiple nano-aperture stacks. Finally, we demonstrate that metallic plates with narrow slit arrays can become transparent within extremely broad spectral bandwidths, and high transmission efficiency is insensitive to the thickness of the metal. This phenomenon explicitly demonstrates the conversion between light and SPs. These investigations provide guidelines to develop many novel materials and devices, such as transparent conducting panels, antireflective solar cells, and other broadband metamaterials. C1 [Meng Chong; Peng RuWen; Fan RenHao; Wang Mu] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Meng Chong; Peng RuWen; Fan RenHao; Wang Mu] Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China. [Huang XianRong] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Peng, RW (reprint author), Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. EM rwpeng@nju.edu.cn FU Ministry of Science and Technology of China [2012CB921502, 2010CB630705]; National Science Foundation of China [11034005, 61077023]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC-02-06CH11357] FX This work was financially supported by Ministry of Science and Technology of China (Grant Nos. 2012CB921502, 2010CB630705), and National Science Foundation of China (Grant Nos. 11034005, 61077023). Huang X R was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences (Contract No. DE-AC-02-06CH11357). NR 39 TC 4 Z9 4 U1 4 U2 37 PU SCIENCE PRESS PI BEIJING PA 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA SN 1674-733X EI 1869-1919 J9 SCI CHINA INFORM SCI JI Sci. China-Inf. Sci. PD DEC PY 2013 VL 56 IS 12 AR 120404 DI 10.1007/s11432-013-5037-9 PG 9 WC Computer Science, Information Systems SC Computer Science GA 270CC UT WOS:000328295500004 ER PT J AU Jalarvo, N Stingaciu, L Gout, D Bi, ZH Paranthaman, MP Ohl, M AF Jalarvo, Niina Stingaciu, Laura Gout, Delphine Bi, Zhonghe Paranthaman, M. Parans Ohl, Michael TI Proton dynamics in La0.8Ba1.2GaO3.9 center dot nH(2)O studied by quasielastic incoherent neutron scattering SO SOLID STATE IONICS LA English DT Article DE Solid oxide fuel cells; High-temperature proton conductor; Thermogravimetry; Quasielastic incoherent neutron scattering ID SPIN-ECHO SPECTROMETER; CONDUCTION; OXIDES; SNS AB La0.8Ba1.2GaO3.9 center dot nH(2)O presents an interesting system with tetrahedral network of GaO4, and high oxide ion and proton conductivities. High-resolution quasielastic incoherent neutron scattering experiments were performed to gain better understanding of the proton conduction mechanism in tetrahedral systems. Translational long-range proton diffusion was observed. The activation energy for this process is 0.5 eV. Mean-square-displacement of 0.7 A(2) for protons was obtained for the temperature range where the long-range proton diffusion occurs. (C) 2013 Elsevier B.V. All rights reserved. C1 [Jalarvo, Niina; Stingaciu, Laura; Ohl, Michael] Forschungszentrum Julich, JCNS, Outstn Spallat Neutron Source SNS, Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Gout, Delphine] Oak Ridge Natl Lab, Chem & Engn Mat Div, Spallat Neutron Source, Oak Ridge, TN 37861 USA. [Bi, Zhonghe; Paranthaman, M. Parans] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Jalarvo, N (reprint author), Forschungszentrum Julich, JCNS, Outstn Spallat Neutron Source SNS, Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM n.jalarvo@fz-juelich.de RI Paranthaman, Mariappan/N-3866-2015; Jalarvo, Niina/Q-1320-2015; OI Paranthaman, Mariappan/0000-0003-3009-8531; Jalarvo, Niina/0000-0003-0644-6866; Stingaciu, Laura/0000-0003-2696-5233 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy; U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division FX Neutron research at Spallation Neutron Science was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U. S. Department of Energy. Materials characterization work (MPP and ZB) was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Materials Sciences and Engineering Division. NJ thanks Eugene Mamontov for the discussion about the QENS data analysis, and Malcolm Cohran, Tadeusz Kozielewski and Piotr Zolnierczuk for the support during the NSE measurements. NR 17 TC 4 Z9 4 U1 0 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-2738 EI 1872-7689 J9 SOLID STATE IONICS JI Solid State Ion. PD DEC 1 PY 2013 VL 252 SI SI BP 12 EP 18 DI 10.1016/j.ssi.2013.07.015 PG 7 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 269KG UT WOS:000328239600004 ER PT J AU Kusoglu, A Cho, KT Prato, RA Weber, AZ AF Kusoglu, Ahmet Cho, Kyu Taek Prato, Rafael A. Weber, Adam Z. TI Structural and transport properties of Nafion in hydrobromic-acid solutions SO SOLID STATE IONICS LA English DT Article DE Nafion; HBr; SAXS; Domain spacing; Conductivity; Uptake ID PROTON-EXCHANGE MEMBRANE; ELECTROLYTE FUEL-CELLS; REDOX FLOW BATTERY; POROUS-ELECTRODES; CHEMICAL-MODIFICATION; WATER MANAGEMENT; ENERGY-STORAGE; IMPURITY IONS; BY REGIME; BEHAVIOR AB Proton-exchange membranes are key solid-state ion carriers in many relevant energy technologies including flow batteries, fuel cells, and solar-fuel generators. In many of these systems, the membranes are in contact with electrolyte solutions. In this paper, we focus on the impact of different HBr, a flow-battery and exemplary acid electrolyte, external concentrations on the conductivity of Nafion, a perfluorosulfonic acid membrane that is commonly used in many energy-related applications. The peak and then decrease in conductivity is correlated with measured changes in the water and HBr content within the membrane. In addition, small-angle x-ray scattering is used to probe the nanostructure to correlate how the interactions of the bromide ion with the fixed sulfonic-acid sites impact conductivity and hydrophilic domain distance. It is also shown that membrane pretreatment has a large impact on the underlying structure/function relationship. The obtained data and results are useful for delineation of optimal operating regimes for flow batteries and similar technologies as well as in understanding underlying structure/function relationships of ionomers in electrolyte solutions. (C) 2013 Elsevier B.V. All rights reserved. C1 [Kusoglu, Ahmet; Cho, Kyu Taek; Weber, Adam Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Prato, Rafael A.] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA. RP Weber, AZ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM azweber@lbl.gov OI Weber, Adam/0000-0002-7749-1624; Kusoglu, Ahmet/0000-0002-2761-1050 FU Fuel Cell Technologies Office; Advanced Research Projects Agency-Energy (ARPA-E) of the U. S. Department of Energy [DE-AC02-05CH11231] FX This work was funded by the Assistant Secretary for Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office and the Advanced Research Projects Agency-Energy (ARPA-E) of the U. S. Department of Energy under contract number DE-AC02-05CH11231. SAXS/WAXS experiments were performed at beamline 7.3.3 at the Advanced Light Source (ALS), Lawrence Berkeley National Laboratory, which is a national user facility funded by the Department of Energy, Office of Basic Energy Sciences under the above contract. NR 44 TC 15 Z9 15 U1 4 U2 31 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0167-2738 EI 1872-7689 J9 SOLID STATE IONICS JI Solid State Ion. PD DEC 1 PY 2013 VL 252 SI SI BP 68 EP 74 DI 10.1016/j.ssi.2013.05.008 PG 7 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 269KG UT WOS:000328239600012 ER PT J AU Von Dreele, RB AF Von Dreele, Robert B. TI Powder diffraction: what's in a name? SO ACTA CRYSTALLOGRAPHICA SECTION C-CRYSTAL STRUCTURE COMMUNICATIONS LA English DT Article DE powder diffraction; polycrystallography; Rietveld refinement ID PROTEIN CRYSTAL-STRUCTURE; REFINEMENT METHOD; PATTERNS AB The development of powder diffraction is briefly described; the extent of this development from studies of metals to protein crystal structures shows that powder diffraction is at the cutting edge of crystallography. A new name 'polycrystallography' is proposed for these endeavours. C1 Argonne Natl Lab, APS, Argonne, IL 60439 USA. RP Von Dreele, RB (reprint author), Argonne Natl Lab, APS, 9700 S Cass Ave, Argonne, IL 60439 USA. EM vondreele@anl.gov FU US Department of Energy, Office of Basic Energy Sciences, Office of Science [DE-AC-02-06CH11357] FX This work was supported by the US Department of Energy, Office of Basic Energy Sciences, Office of Science, under contract No. DE-AC-02-06CH11357. NR 23 TC 1 Z9 1 U1 1 U2 13 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0108-2701 EI 1600-5759 J9 ACTA CRYSTALLOGR C JI Acta Crystallogr. Sect. C-Cryst. Struct. Commun. PD DEC PY 2013 VL 69 SI SI BP 1431 EP + DI 10.1107/S0108270113028503 PN 12 PG 3 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 265HQ UT WOS:000327941600005 PM 24311486 ER PT J AU Elhadj, S Matthews, MJ Guss, GM Bass, IL AF Elhadj, S. Matthews, M. J. Guss, G. M. Bass, I. L. TI Laser-based dynamic evaporation and surface shaping of fused silica with assist gases: a path to rimless laser machining SO APPLIED PHYSICS B-LASERS AND OPTICS LA English DT Article ID VITREOUS SILICA; ABLATION; TENSION; PULSES; GLASS; VAPORIZATION; VISCOSITY; HYDROGEN; BEAM; ZONE AB Evaporation and ablation are fundamental processes which drive laser-material processing performance. In applications where surface shape is important, control of the temperature field and the resulting spatially varying material response must be considered. For that purpose, assist gases are useful in, first, lowering treatment temperatures and, second, in changing interfacial and bulk chemistry to limit capillary-driven flow. Additionally, laser-matter coupling is influenced by pulse length as it determines the heat affected zone. Using infrared imaging of CO2 laser-heated fused silica and surface profile measurements, we derive temperature and time dependent pitting rates along with shapes for a range of gases that include hydrogen, nitrogen, air, and helium. In the range of 1,500-4,500 K, evaporation, flow, and densification are shown to contribute to the pit shape. Analysis reveals a strong and complex dependence of rim formation on heating time and gas chemistry, mostly by lowering treatment temperature. Under dynamic heating, chemicapillarity appears to help in lowering rim height, in spite of the reactants mass transport limitations. Results on this gas-assisted approach suggest the possibility for sub-nanometer "rimless" laser-based machining. C1 [Elhadj, S.; Matthews, M. J.; Guss, G. M.; Bass, I. L.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Elhadj, S (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM elhadj2@llnl.gov NR 28 TC 9 Z9 10 U1 1 U2 16 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0946-2171 EI 1432-0649 J9 APPL PHYS B-LASERS O JI Appl. Phys. B-Lasers Opt. PD DEC PY 2013 VL 113 IS 3 SI SI BP 307 EP 315 DI 10.1007/s00340-013-5481-7 PG 9 WC Optics; Physics, Applied SC Optics; Physics GA 266WL UT WOS:000328054500001 ER PT J AU Fisk, MD Phillips, WS AF Fisk, Mark D. Phillips, W. Scott TI Constraining Regional Phase Amplitude Models for Eurasia, Part 1: Accurate Source Parameters and Geometric Spreading SO BULLETIN OF THE SEISMOLOGICAL SOCIETY OF AMERICA LA English DT Article ID W 7.6 BHUJ; MOMENT-RATE SPECTRA; 26 JANUARY 2001; SEISMIC DISCRIMINANTS; P-N; EARTHQUAKES; CHINA; ATTENUATION; PROPAGATION; AFTERSHOCKS AB Reliable use of regional seismic phases for discrimination and magnitude estimation requires accurate corrections. Procedures that simultaneously invert for source, attenuation (Q), spreading, and site parameters have trade-offs that result in large errors for source and distance corrections. This motivates our efforts to improve corrections by constraining trade-offs. Using an empirical Green's function approach, relative spectra of regional phases are computed for nearby, similar earthquake pairs of different moments, to cancel path, site, and focal mechanism effects, giving reliable estimates of source corner frequencies and relative moments. Many such pairs are available for this analysis throughout Eurasia. A large dataset of three-component regional seismograms from Incorporated Research Institutions for Seismology (IRIS) is assembled and processed for events listed in the preliminary determination of epi-centers from 1989 to 2009. A relative Brune (1970) source model is fit to network-median relative spectra for over 46,000 pairs, corresponding to about 9400 unique events. Pseudorelative spectra are also computed from coda envelopes in 16 frequency bands. Coda is less sensitive to focal mechanism, event separation, and station coverage (Mayeda et al., 2007) but more prone to data quality issues. Results are presented with good corroboration of the moments and corner frequencies from coda and direct phases. Detailed case studies are shown to indicate the level of agreement, interstation variability, comparisons to published results based on local networks, and causes of various discrepancies between coda and direct phases. The spectra subsequently are corrected for source terms to estimate more reliable Q, geometric spreading rates, and site effects. Examples are compared to amplitude tomography results. Our estimated spreading rates are consistent with published studies, except for long distance Pn and mantle P. As important, the spreading analysis also provides a very consistent set of absolute scalar moments. Further details and comparisons to independent Q and frequency-dependent site terms are presented in a companion paper (Fisk and Phillips, 2013). C1 [Fisk, Mark D.] Alliant Techsyst, Newington, VA 22122 USA. [Phillips, W. Scott] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Fisk, MD (reprint author), Alliant Techsyst, 8560 Cinderbed Rd,Suite 700, Newington, VA 22122 USA. EM mark.fisk@atk.com FU Air Force Research Laboratory; Department of Energy, National Nuclear Security Administration [FA8718-09-C-0005, LA09-BAA09-01-NDD03] FX This work was sponsored by the Air Force Research Laboratory and the Department of Energy, National Nuclear Security Administration, under Contract Numbers FA8718-09-C-0005 and LA09-BAA09-01-NDD03. We thank Bill Walter for his valuable review of this manuscript. NR 43 TC 3 Z9 3 U1 2 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 DEC PY 2013 VL 103 IS 6 BP 3248 EP 3264 DI 10.1785/0120130018 PG 17 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 256NP UT WOS:000327319900021 ER PT J AU Fisk, MD Phillips, WS AF Fisk, Mark D. Phillips, W. Scott TI Constraining Regional Phase Amplitude Models for Eurasia, Part 2: Frequency-Dependent Attenuation and Site Results SO BULLETIN OF THE SEISMOLOGICAL SOCIETY OF AMERICA LA English DT Article ID SEISMIC DISCRIMINANTS; P-N; SPECTRA; MANTLE; WAVE AB Fisk and Phillips (2013) motivated the need to constrain trade-offs among correction parameters for regional phase amplitudes to improve seismic discrimination and magnitude (yield) estimation. Using an empirical Green's function approach to cancel path and site effects, relative spectra of direct regional phases and Lg coda were fit for many thousands of nearby, similar earthquake pairs of different moments, to estimate reliable source corner frequencies and relative moments. Detailed comparisons demonstrated the benefit of using independent measurements of coda and direct phases to provide a large set of corroborated source terms for earthquakes throughout Eurasia. The spectra were subsequently corrected for source terms to estimate more reliable Q, geometric spreading rates, and site effects. Regression analysis was used to estimate geometric spreading rates and to establish a very consistent set of absolute moments. Here, frequency-dependent Q and site terms are examined for Lg, Sn, Pg, and Pn spectra. Comparisons to independent Q estimates from amplitude tomography exhibit good agreement for many paths. Large discrepancies are shown for higher frequencies, in low Q regions, and/or at the edges of the tomography grid, which significantly impact P/S discrimination. Our frequency-dependent site terms are compared with independent estimates from Lg coda tomography, showing good agreement (even for Pg and Pn, at many stations) but also some substantial differences. C1 [Fisk, Mark D.] Alliant Techsyst, Newington, VA 22122 USA. [Phillips, W. Scott] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Fisk, MD (reprint author), Alliant Techsyst, 8560 Cinderbed Rd,Suite 700, Newington, VA 22122 USA. EM mark.fisk@atk.com FU Air Force Research Laboratory; Department of Energy, National Nuclear Security Administration [FA8718-09-C-0005, LA09-BAA09-01-NDD03] FX We thank Michael Pasyanos for providing his Q estimates for paths in Iran. This work was sponsored by the Air Force Research Laboratory and the Department of Energy, National Nuclear Security Administration, under Contracts FA8718-09-C-0005 and LA09-BAA09-01-NDD03. NR 22 TC 2 Z9 2 U1 1 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 DEC PY 2013 VL 103 IS 6 BP 3265 EP 3288 DI 10.1785/0120130022 PG 24 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 256NP UT WOS:000327319900022 ER PT J AU Pasyanos, ME AF Pasyanos, Michael E. TI A Lithospheric Attenuation Model of North America SO BULLETIN OF THE SEISMOLOGICAL SOCIETY OF AMERICA LA English DT Article ID UNITED-STATES; WAVE ATTENUATION; GROUND-MOTION; UPPER-MANTLE; EXPLOSIONS; EARTHQUAKES; DISCRIMINATION; CHINA; PHASE AB Recent moderate-sized, but strongly felt, earthquakes in eastern and central North America have highlighted the important role of the Earth's attenuation structure in estimating and predicting local and regional ground motions. Over the past several years, we have been developing methods to use the amplitudes of regional phases Pn, Pg, Sn, and Lg to invert for the crust and upper mantle attenuation structure in Eurasia, and have recently started transporting the methodology to North America. We now have path coverage for most of North America, including Canada, the United States, Mexico, and portions of the Caribbean, with the best coverage in the United States. After describing the development of the model, we discuss the results in the context of the tectonics of the region, most notably the large differences between western North America and areas east of the Rockies. We will then demonstrate the use of the model in a number of applications including estimating reliable moment magnitudes for the Wells, Nevada, earthquake sequence, the use of the models in strong ground motion prediction for the Mineral, Virginia, mainshock, and in both discriminating and estimating explosion characteristics (depth, yield) of events at the Nevada Test Site. C1 Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Pasyanos, ME (reprint author), Lawrence Livermore Natl Lab, L-046,POB 808, Livermore, CA 94551 USA. EM pasyanos1@llnl.gov RI Pasyanos, Michael/C-3125-2013 FU U.S. Department of Energy by LLNL [DE-AC52-07NA27344] FX We thank Gail Atkinson for the strong ground motion parameters from the Mineral, Virginia, earthquake. We thank Eric Matzel for the coda envelopes used in the event analysis section and Rengin Gok for the coda parameters used in the section. We thank Associate Editor Anton Dainty, reviewer Martin Chapman, and one anonymous reviewer for their suggestions. Anyone interested in the attenuation model should contact the author. This work is prepared under the auspices of the U.S. Department of Energy by LLNL under Contract Number DE-AC52-07NA27344. This is LLNL Contribution Number LLNL-JRNL-636420. NR 32 TC 9 Z9 9 U1 0 U2 3 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 DEC PY 2013 VL 103 IS 6 BP 3321 EP 3333 DI 10.1785/0120130122 PG 13 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 256NP UT WOS:000327319900025 ER PT J AU MacCarthy, JK Anderson, DN Bonner, JL AF MacCarthy, Jonathan K. Anderson, Dale N. Bonner, Jessie L. TI Combined Rayleigh- and Love-Wave Magnitudes for Seismic Event Discrimination and Screening Analysis SO BULLETIN OF THE SEISMOLOGICAL SOCIETY OF AMERICA LA English DT Article ID TELESEISMIC DISTANCES; TIME-DOMAIN; EXPLOSION; SURFACE; EXCITATION AB Love waves have the potential to aid in discrimination for anomalous explosion events. We develop a calibrated mathematical formulation for an explosion discriminant that combines Rayleigh-and Love-wave magnitude values and employs an error model that correctly partitions variances among events and stations separately. The discriminant is calibrated using a global data set of 124 earthquakes and 26 nuclear explosions and applied to the May 2009 Democratic Republic of North Korea (DPRK) announced nuclear test, as well as the calibration data set. All 26 explosions were correctly identified; only 6 earthquakes were incorrectly identified as explosions. Compared to an analogous treatment using only Rayleigh data, the combined discriminant improves the DPRK event p-value only nominally but reduces the number of false positives in the calibration data set by 70%, with no additional false negatives. While not dramatically improving the discrimination power for anomalous events, such as the 2009 DPRK test, the combined discriminant proposed here offers improved screening capabilities for typical events. C1 [MacCarthy, Jonathan K.; Anderson, Dale N.] Los Alamos Natl Lab, Geophys Grp EES 17, Los Alamos, NM 87545 USA. [Bonner, Jessie L.] Weston Geophys Corp, Lufkin, TX 75904 USA. RP MacCarthy, JK (reprint author), Los Alamos Natl Lab, Geophys Grp EES 17, MS DF665, Los Alamos, NM 87545 USA. EM jkmacc@lanl.gov FU Department of Energy [DE-AC52-06NA25396]; AFRL [FA8718-09-C-0012] FX The authors thank Howard Patton for reviewing an early draft of this manuscript. We also thank Anastasia Stroujkova for her help in the Ms(Vmax) analysis. J. K. M and D. N. A. performed this work under the auspices of the Department of Energy for the Los Alamos National Laboratory under Contract DE-AC52-06NA25396. J. L. B. was supported by AFRL Contract FA8718-09-C-0012. This document is LA-UR-13-20702. NR 20 TC 0 Z9 0 U1 0 U2 8 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 DEC PY 2013 VL 103 IS 6 BP 3334 EP 3340 DI 10.1785/0120130065 PG 7 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 256NP UT WOS:000327319900026 ER PT J AU Gerashchenko, S Warhaft, Z AF Gerashchenko, S. Warhaft, Z. TI Conditional entrainment statistics of inertial particles across shearless turbulent interfaces SO EXPERIMENTS IN FLUIDS LA English DT Article ID TRANSITIONAL BOUNDARY-LAYER; ISOTROPIC TURBULENCE; PREFERENTIAL CONCENTRATION; MIXING LAYER; INTERMITTENCY; ACCELERATION; DROPLETS; CLOUDS AB In order to gain insight into droplet behavior at the edge of clouds, a laboratory experiment has been carried out to study the conditioned statistics of inertial sub-Kolmogorov particles in shearless turbulent-non-turbulent and turbulent-turbulent mixing layers. The water droplets were injected from the homogeneous turbulence side of the flow, and their velocity and size distribution profiles were measured by a combined LDV/PDPA technique. The fluid velocity field was measured using hot-wire anemometry in the droplet-free flow. A conditioning method with the stream-wise velocity chosen as a turbulence detector function was used to identify the turbulent regions in the mixing layer. The particle concentration profiles, mass fluxes and small-scale clustering were compared for the conditioned and unconditioned cases. Previously we demonstrated (Gerashchenko et al. in J Fluid Mech 668: 293-303, 2011; Good et al. in J Fluid Mech 694: 371-398, 2012) that in this flow, the overall inertial particle transport is dominated by large-scale intermittent motion corresponding to turbulent bursts penetrating from one side of the mixing interface to the other, and that the particle concentration, to a large extent, preserves its homogeneous turbulence (injection side) values inside of turbulent bursts in the mixing layer. In the present work, we show that the conditioned concentration is higher for the turbulent-non-turbulent than for the turbulent-turbulent interface due to higher averaged burst widths for the latter case. This trend is opposite to that for the unconditioned concentration profiles. The unconditioned particle mass flux peaks approximately in the middle of the layer and is more pronounced for the turbulent-turbulent interface. The conditioned particle mass flux monotonically increases across the layer and is higher for the turbulent-turbulent interface. The small-scale turbulent clustering (less than 10 Kolmogorov scales) quantified by the particle radial distribution function is well preserved inside of bursts. Largescale clustering (10-500 Kolmogorov scales) caused by the burst activity is observed for the unconditioned cases. Particles with large Stokes number are less sensitive to large-scale clustering than those with small Stokes number. C1 [Gerashchenko, S.; Warhaft, Z.] Cornell Univ, Ithaca, NY USA. RP Gerashchenko, S (reprint author), Los Alamos Natl Lab, P Extreme Fluids Team 23, Los Alamos, NM 87545 USA. EM fegersha60@gmail.com FU US National Science Foundation FX We thank T. Cowen for the use of the DeFrees Hydraulics Laboratory wind tunnel, G. Good for his help in the experiments. This work was supported by US National Science Foundation. NR 31 TC 1 Z9 1 U1 0 U2 15 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0723-4864 EI 1432-1114 J9 EXP FLUIDS JI Exp. Fluids PD DEC PY 2013 VL 54 IS 12 AR 1631 DI 10.1007/s00348-013-1631-2 PG 10 WC Engineering, Mechanical; Mechanics SC Engineering; Mechanics GA 264RZ UT WOS:000327899500001 ER PT J AU Discetti, S Ziskin, IB Astarita, T Adrian, RJ Prestridge, KP AF Discetti, Stefano Ziskin, Isaac B. Astarita, Tommaso Adrian, Ronald J. Prestridge, Kathy P. TI PIV measurements of anisotropy and inhomogeneity in decaying fractal generated turbulence SO FLUID DYNAMICS RESEARCH LA English DT Article ID IMAGE DEFORMATION METHODS; ISOTROPIC TURBULENCE; SPATIAL-RESOLUTION; DISSIPATION RATE; WIND-TUNNEL AB An experimental investigation of the turbulence generated by low-blockage-ratio space-filling square fractal grids is performed by means of particle image velocimetry (PIV) in an open-circuit wind tunnel. Careful corrections are performed to account for and eliminate sources of noise and error that become significant in very-low-turbulence-intensity flows such as highly decayed grid turbulence. The signal-to-noise ratio varies between 20 and 70, but despite noise and some spatial filtering, it is possible to accurately measure the turbulent viscous dissipation within +/- 10%. The results confirm that the proportionality relation L-u/lambda alpha Re-lambda (where L-u is the integral length scale, lambda is the Taylor microscale and Re-lambda is the Reynolds number based on the Taylor microscale), stemming from the scaling of the turbulent dissipation epsilon = C(epsilon)k(3/2)/L-u (where k is the turbulent kinetic energy), does not apply to the turbulence generated by square fractal grids. More importantly, the semi-empirical constant C-epsilon is not at all constant for this flow, varying by more than a factor of 4 over the observed decay range. C1 [Discetti, Stefano; Astarita, Tommaso] Univ Naples Federico II, Dept Aerosp Engn DIAS, I-80125 Naples, Italy. [Ziskin, Isaac B.; Adrian, Ronald J.] Arizona State Univ, Sch Engn Matter Transport & Energy, Tempe, AZ 85287 USA. [Prestridge, Kathy P.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Discetti, S (reprint author), Univ Naples Federico II, Dept Aerosp Engn DIAS, Ple Tecchio 80, I-80125 Naples, Italy. RI Prestridge, Kathy/C-1137-2012; Discetti, Stefano/F-1731-2016; Astarita, Tommaso/B-7771-2008 OI Prestridge, Kathy/0000-0003-2425-5086; Discetti, Stefano/0000-0001-9025-1505; Astarita, Tommaso/0000-0002-4749-0575 FU Los Alamos National Laboratory [79419-001-09] FX This research was supported by Los Alamos National Laboratory under contract no. 79419-001-09. NR 32 TC 11 Z9 11 U1 2 U2 14 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0169-5983 EI 1873-7005 J9 FLUID DYN RES JI Fluid Dyn. Res. PD DEC PY 2013 VL 45 IS 6 SI SI AR 061401 DI 10.1088/0169-5983/45/6/061401 PG 22 WC Mechanics; Physics, Fluids & Plasmas SC Mechanics; Physics GA 267TU UT WOS:000328121900002 ER PT J AU Dai, ZY Aryal, UK Shukla, A Qian, WJ Smith, RD Magnuson, JK Adney, WS Beckham, GT Brunecky, R Himmel, ME Decker, SR Ju, XH Zhang, X Baker, SE AF Dai, Ziyu Aryal, Uma K. Shukla, Anil Qian, Wei-Jun Smith, Richard D. Magnuson, Jon K. Adney, William S. Beckham, Gregg T. Brunecky, Roman Himmel, Michael E. Decker, Stephen R. Ju, Xiaohui Zhang, Xiao Baker, Scott E. TI Impact of alg3 gene deletion on growth, development, pigment production, protein secretion, and functions of recombinant Trichoderma reesei cellobiohydrolases in Aspergillus niger SO FUNGAL GENETICS AND BIOLOGY LA English DT Article DE Asparagine-linked glycosylation 3 (ALG3); Aspergillus niger; Filamentous fungi; N-linked glycosylation; Trichoderma reesei cellobiohydrolase (Cel7A); Protein secretion and expression ID DEFICIENT GLYCOPROTEIN SYNDROME; N-LINKED GLYCANS; FILAMENTOUS FUNGI; SECONDARY METABOLISM; MASS-SPECTROMETRY; SACCHAROMYCES-CEREVISIAE; GLYCOSYLATION PATHWAYS; THERAPEUTIC PROTEINS; ENZYME; KINASE AB Dolichyl-P-Man:Man(5)GlcNAc(2)-PP-dolichyl alpha-1,3-mannosyltransferase (also known as "asparagine-linked glycosylation 3", or ALG3) is involved in early N-linked glycan synthesis and thus is essential for formation of N-linked protein glycosylation. In this study, we examined the effects of alg3 gene deletion (alg3 Delta) on growth, development, pigment production, protein secretion and recombinant Trichoderma reesei cellobiohydrolase (rCel7A) expressed in Aspergillus niger. The alg3 Delta delayed spore germination in liquid cultures of complete medium (CM), potato dextrose (PD), minimal medium (MM) and CM with addition of cAMP (CM + cAMP), and resulted in significant reduction of hyphal growth on CM, potato dextrose agar (PDA), and CM + CAMP and spore production on CM. The alg3 Delta also led to a significant accumulation of red pigment on both liquid and solid CM cultures. The relative abundances of 54 of the total 215 proteins identified in the secretome were significantly altered as a result of alg3 Delta, 63% of which were secreted at higher levels in alg3 Delta strain than the parent. The rCel7A expressed in the alg3 Delta mutant was smaller in size than that expressed in both wild-type and parental strains, but still larger than T. reesei Cel7A. The circular dichroism (CD)-melt scans indicated that change in glycosylation of rCel7A does not appear to impact the secondary structure or folding. Enzyme assays of Cel7A and rCel7A on nanocrystalline cellulose and bleached kraft pulp demonstrated that the rCel7As have improved activities on hydrolyzing the nanocrystalline cellulose. Overall, the results suggest that alg3 is critical for growth, sporulation, pigment production, and protein secretion in A. niger, and demonstrate the feasibility of this alternative approach to evaluate the roles of N-linked glycosylation in glycoprotein secretion and function. (C) 2013 Elsevier Inc. All rights reserved. C1 [Dai, Ziyu; Magnuson, Jon K.; Baker, Scott E.] Pacific NW Natl Lab, Chem & Biol Proc Dev Grp, Fungal Biotechnol Team, Richland, WA 99352 USA. [Aryal, Uma K.; Shukla, Anil; Qian, Wei-Jun; Smith, Richard D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Aryal, Uma K.; Shukla, Anil; Qian, Wei-Jun; Smith, Richard D.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Beckham, Gregg T.] Natl Bioenergy Ctr, Natl Renewable Energy Lab, Golden, CO USA. [Beckham, Gregg T.] Colorado Sch Mines, Dept Chem Engn, Golden, CO 80401 USA. [Adney, William S.; Brunecky, Roman; Himmel, Michael E.; Decker, Stephen R.] Biosci Ctr, Natl Renewable Energy Lab, Golden, CO USA. [Ju, Xiaohui; Zhang, Xiao] Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Bioprod Sci Engn Lab, Richland, WA 99354 USA. [Baker, Scott E.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Dai, ZY (reprint author), Pacific NW Natl Lab, Chem & Biol Proc Dev Grp, Fungal Biotechnol Team, POB 999,MSIN K8-60, Richland, WA 99352 USA. EM ziyu.dai@pnnl.gov; scott.baker@pnnl.gov RI Smith, Richard/J-3664-2012 OI Smith, Richard/0000-0002-2381-2349 FU BioEnergy Technologies Office, U.S. Department of Energy; Office of Science, U.S. Department of Energy; National Science Foundation [1067012]; DOE [E-AC05-76RLO1830] FX The authors thank Drs. Kenneth S. Bruno and Sue A. Karagiosis for their excellent technical assistance in microscopy observation. ZD, JKM, WSA, GTB, MEH, SRD, and SEB thank the funding from the BioEnergy Technologies Office, U.S. Department of Energy. WJQ thanks the funding from the Early Career Research Award from the Office of Science, U.S. Department of Energy. XZ acknowledges the funding by National Science Foundation (Award Number 1067012). Proteomics experiments and the X-ray diffraction measurement were performed in the Environmental Molecular Sciences Laboratory, a U.S. Department of Energy (DOE) Office of Biological and Environmental Research national scientific user facility on the Pacific Northwest National Laboratory (PNNL) campus. PNNL is multi-program national laboratory operated by Battelle for the DOE under Contract No. DE-AC05-76RLO1830. NR 75 TC 6 Z9 6 U1 7 U2 41 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1087-1845 EI 1096-0937 J9 FUNGAL GENET BIOL JI Fungal Genet. Biol. PD DEC PY 2013 VL 61 BP 120 EP 132 DI 10.1016/j.fgb.2013.09.004 PG 13 WC Genetics & Heredity; Mycology SC Genetics & Heredity; Mycology GA 261OK UT WOS:000327674300014 PM 24076077 ER PT J AU Kandathil, AJ Graw, F Quinn, J Hwang, HS Torbenson, M Perelson, AS Ray, SC Thomas, DL Ribeiro, RM Balagopal, A AF Kandathil, Abraham J. Graw, Frederik Quinn, Jeffrey Hwang, Hyon S. Torbenson, Michael Perelson, Alan S. Ray, Stuart C. Thomas, David L. Ribeiro, Ruy M. Balagopal, Ashwin TI Use of Laser Capture Microdissection to Map Hepatitis C Virus-Positive Hepatocytes in Human Liver SO GASTROENTEROLOGY LA English DT Article DE ISG; Intrahepatic Infection; Virology; scLCM ID NEUTRALIZING ANTIBODIES; CELL TRANSMISSION; INFECTED-CELLS; DRUG-USERS; LONG-TERM; REPLICATION; INTERFERON; GENE; RNA; EVOLUTION AB BACKGROUND & AIMS: Hepatitis C virus (HCV) predominantly infects hepatocytes, but many hepatocytes are not infected; studies have shown that HCV antigens cluster within the liver. We investigated spatial distribution and determinants of HCV replication in human liver samples. METHODS: We analyzed liver samples from 4 patients with chronic HCV infection (genotype 1, Metavir scores 0-1) to estimate the proportion of infected hepatocytes and the amount of HCV viral RNA (vRNA) per cell. Single-cell laser capture microdissection was used to capture more than 1000 hepatocytes in grids, to preserve geometric relationships. HCV vRNA and interferon-induced transmembrane protein 3 (IFITM3) messenger RNA (the transcript of an interferon-stimulated gene) were measured in the same hepatocytes by quantitative polymerase chain reaction and assembled in maps to identify areas of high and low HCV replication. RESULTS: Patients' serum levels of HCV RNA ranged from 6.87 to 7.40 log(10) IU/mL; the proportion of HCV-infected hepatocytes per person ranged from 21% to 45%, and the level of vRNA ranged from 1 to 50 IU/hepatocyte. Infection was not random; we identified clustering of HCV-positive hepatocytes using infected-neighbor analysis (P < .0005) and distance to the kth nearest neighbor compared with random distributions, obtained by bootstrap simulations (P < .02). Hepatocytes that expressed IFITM3 did not appear to cluster and were largely HCV negative. CONCLUSIONS: We used single-cell laser capture and high-resolution analysis to show that in human liver HCV infects hepatocytes in nonrandom clusters, whereas expression of antiviral molecules is scattered among hepatocytes. These findings show that quantitative single-cell RNA measurements can be used to estimate the abundance of HCV vRNA per infected human hepatocyte and are consistent with cell-cell propagation of infection in the absence of clustered IFITM3. C1 [Kandathil, Abraham J.; Quinn, Jeffrey; Hwang, Hyon S.; Ray, Stuart C.; Thomas, David L.; Balagopal, Ashwin] Johns Hopkins Univ Baltimore, Dept Med, Baltimore, MD USA. [Torbenson, Michael] Johns Hopkins Univ Baltimore, Dept Pathol, Baltimore, MD USA. [Graw, Frederik; Perelson, Alan S.; Ribeiro, Ruy M.] Los Alamos Natl Lab, Los Alamos, NM USA. RP Balagopal, A (reprint author), Johns Hopkins Univ, Sch Med, Dept Med, 855 North Wolfe St, Baltimore, MD 21205 USA. EM abalago1@jhmi.edu RI Ray, Stuart/B-7527-2008; OI Ray, Stuart/0000-0002-1051-7260; Ribeiro, Ruy/0000-0002-3988-8241 FU National Institutes of Health [DA 016078, AI 081544, EY 001765, RR 018754, AI 078881, OD 011095, AI 028433, HL 109334]; US Department of Energy [DE-AC52-06NA25396]; European Union; Fundacao para a Ciencia e Tecnologia, Portugal [PCOFUND-GA-2009-246542] FX Supported by National Institutes of Health grants DA 016078 (D. T. and A. B.), AI 081544 (A. B.), and EY 001765 (Wilmer Core Grant). Portions of this work also were performed under the auspices of the US Department of Energy under contract DE-AC52-06NA25396 and supported by National Institutes of Health grants RR 018754 (R. M. R. and A. S. P.), AI 078881, OD 011095, AI 028433, and HL 109334 (A. S. P.). Partial funding also was provided by the European Union and by the Fundacao para a Ciencia e Tecnologia, Portugal (PCOFUND-GA-2009-246542 to R.M.R.). NR 24 TC 29 Z9 29 U1 0 U2 8 PU W B SAUNDERS CO-ELSEVIER INC PI PHILADELPHIA PA 1600 JOHN F KENNEDY BOULEVARD, STE 1800, PHILADELPHIA, PA 19103-2899 USA SN 0016-5085 EI 1528-0012 J9 GASTROENTEROLOGY JI Gastroenterology PD DEC PY 2013 VL 145 IS 6 BP 1404 EP + DI 10.1053/j.gastro.2013.08.034 PG 20 WC Gastroenterology & Hepatology SC Gastroenterology & Hepatology GA 259PA UT WOS:000327537600042 PM 23973767 ER PT J AU Coleman, DM Feldman, DR AF Coleman, Daniel M. Feldman, Daniel R. TI Porting Existing Radiation Code for GPU Acceleration SO IEEE JOURNAL OF SELECTED TOPICS IN APPLIED EARTH OBSERVATIONS AND REMOTE SENSING LA English DT Article DE Atmospheric modeling; computer graphics; hyperspectral sensors; low earth orbit satellites ID TRANSFER MODEL AB Graphics processing units (GPUs) have proven very robust architectures for performing intensive scientific calculations, resulting in speedups as high as several hundred times. In this paper, the GPU acceleration of a radiation code for use in creating simulated satellite observations of predicted climate change scenarios is explored, particularly the prospect of porting an already existing and widely used radiation transport code to a GPU version that fully exploits the parallel nature of GPUs. The porting process is attempted with a simple radiation code, revealing that this process centers on creating many copies of variables and inlining function/subroutine calls. A resulting speedup of about 25x is reached. This is less than the speedup achieved from a radiation code built for CUDA from scratch, but it was achieved with an already existing radiation code using the PGI Accelerator to automatically generate CUDA kernels, and this demonstrates a possible strategy to speed up other existing models like MODTRAN and LBLRTM. C1 [Coleman, Daniel M.; Feldman, Daniel R.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Coleman, DM (reprint author), Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM drfeldman@lbl.gov RI Richards, Amber/K-8203-2015; Feldman, Daniel/N-8703-2013 OI Feldman, Daniel/0000-0003-3365-5233 FU NASA [SMD-10-1799] FX The authors would like to thank the following for their contributions: X. Liu of the NASA Langley Research Center, T. Lee of the NASA Science Mission Directorate, and the NASA High-End Computing Support Services. The authors would also like to acknowledge the anonymous reviewers who provided invaluable feedback. Additionally, NASA High-End Computing grant SMD-10-1799 allotted computational resources to produce the simulations. NR 15 TC 4 Z9 4 U1 0 U2 5 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1939-1404 EI 2151-1535 J9 IEEE J-STARS JI IEEE J. Sel. Top. Appl. Earth Observ. Remote Sens. PD DEC PY 2013 VL 6 IS 6 BP 2486 EP 2491 DI 10.1109/JSTARS.2013.2247379 PG 6 WC Engineering, Electrical & Electronic; Geography, Physical; Remote Sensing; Imaging Science & Photographic Technology SC Engineering; Physical Geography; Remote Sensing; Imaging Science & Photographic Technology GA 262FL UT WOS:000327719600017 ER PT J AU Ebrahimi, N McCullough, K Xiao, ZL AF Ebrahimi, Nader McCullough, Kristin Xiao, Zhili TI Reliability of Sensors Based on Nanowire Networks Operating in a Dynamic Environment SO IEEE TRANSACTIONS ON RELIABILITY LA English DT Article DE Bernoulli random variable; dynamic environment; majorization; percolation; Scur-convex; site percolation AB Recent advances in nanotechnology have provided the opportunity to significantly enhance the performance of hydrogen gas nanosensors. Our research focuses on the reliability of one particular nanosensor, a network of ultra small palladium nanowires, which detects hydrogen gas through a change in resistivity. The discrete random variable, representing the lifetime of the nanosensor, is defined as the number of exposures to, or cycles of, hydrogen gas that the nanosensor can withstand before it no longer functions. The nanosensor is modeled, and the reliability is analyzed under the assumption that the nanosensor is performing in an environment where the probability of a nanowire breaking changes after each cycle of hydrogen gas. Nanoscale components present unique difficulties when evaluating the reliability of any device. We attempt to resolve some of these issues by creating a flexible model that allows for the unknown characteristics of the nanosensor to be accounted for. Although this work is motivated by one particular nanosensor, our results can also be applied to assess the reliability of any nanodevice where our proposed model is a reasonable choice. C1 [Ebrahimi, Nader] No Illinois Univ, Div Stat, De Kalb, IL 60115 USA. [McCullough, Kristin] Grand View Univ, Dept Math, Des Moines, IA 50316 USA. [Xiao, Zhili] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Xiao, Zhili] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Ebrahimi, N (reprint author), No Illinois Univ, Div Stat, De Kalb, IL 60115 USA. EM nader@math.niu.edu; kmccullo4@gmail.com; zxiao@niu.edu FU National Security Agency [H98230-11-1-0138]; National Science foundation [DMS 1208273]; U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Department of Energy (DOE) [DE-FG02-06ER46334] FX Manuscript received March 11, 2012; revised October 26, 2012, April 12, 2013; August 01, 2013, and August 15, 2013; accepted August 16, 2013. Date of publication October 21, 2013; date of current version November 25, 2013. This research was partially supported by the grant from the National Security Agency under the grant number H98230-11-1-0138. Ebrahimi's research was also supported by the grant from the National Science foundation, DMS 1208273. Kristin McCullough also acknowledges the use of the Carbon System at the Center for Nanoscale Materials, Argonne National Labratory that was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Zhili Xiao also acknowledges financial support by the Department of Energy (DOE) Grant No. DE-FG02-06ER46334 (nanowire network fabrication). Associate Editor: John Shortle NR 12 TC 9 Z9 9 U1 1 U2 10 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0018-9529 EI 1558-1721 J9 IEEE T RELIAB JI IEEE Trans. Reliab. PD DEC PY 2013 VL 62 IS 4 BP 908 EP 916 DI 10.1109/TR.2013.2285052 PG 9 WC Computer Science, Hardware & Architecture; Computer Science, Software Engineering; Engineering, Electrical & Electronic SC Computer Science; Engineering GA 265LS UT WOS:000327953900016 ER PT J AU Vienna, JD Ryan, JV Gin, S Inagaki, Y AF Vienna, John D. Ryan, Joseph V. Gin, Stephane Inagaki, Yaohiro TI Current Understanding and Remaining Challenges in Modeling Long-Term Degradation of Borosilicate Nuclear Waste Glasses SO INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE LA English DT Article ID FLOW-THROUGH EXPERIMENTS; FRACTURED ROMAN GLASS; HIGH-LEVEL WASTE; ALTERATION MECHANISMS; ALTERATION KINETICS; DISSOLUTION RATES; LEACHING BEHAVIOR; AQUEOUS CORROSION; ALKALINE MEDIA; BASALTIC GLASS AB Chemical durability is not a single material property that can be uniquely measured. Instead, it is the response to a host of coupled material and environmental processes whose rates are estimated by a combination of theory, experiment and modeling. High-level nuclear waste (HLW) glass is perhaps the most studied of any material yet there remain significant technical gaps regarding their chemical durability. The phenomena affecting the long-term performance of HLW glasses in their disposal environment include surface reactions, transport properties to and from the reacting glass surface, and ion exchange between the solid glass and the surrounding solution and alteration products. The rates of these processes are strongly influenced and are coupled through the solution chemistry, which is in turn influenced by the reacting glass and also by reaction with the near-field materials and precipitation of alteration products. Therefore, those processes must be understood sufficiently well to estimate or bound the performance of HLW glass in its disposal environment over geologic time scales. This article summarizes the current state of understanding of surface reactions, transport properties and ion exchange along with the near-field materials and alteration products influences on solution chemistry and glass reaction rates. Also summarized are the remaining technical gaps along with recommended approaches to fill those technical gaps. C1 [Vienna, John D.; Ryan, Joseph V.] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. [Gin, Stephane] CEA Marcoule, DTCD SECM, F-30207 Bagnols Sur Ceze, France. [Inagaki, Yaohiro] Kyushu Univ, Dept Appl Quantum Phys & Nucl Engn, Fukuoda 8128581, Japan. [Vienna, John D.] Amer Ceram Soc, Westerville, OH USA. RP Vienna, JD (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. EM john.vienna@pnnl.gov RI U-ID, Kyushu/C-5291-2016 NR 159 TC 30 Z9 30 U1 8 U2 62 PU WILEY PERIODICALS, INC PI SAN FRANCISCO PA ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA SN 2041-1286 EI 2041-1294 J9 INT J APPL GLASS SCI JI Int. J. Appl. Glass Sci. PD DEC PY 2013 VL 4 IS 4 SI SI BP 283 EP 294 DI 10.1111/ijag.12050 PG 12 WC Materials Science, Ceramics SC Materials Science GA 260NH UT WOS:000327601100002 ER PT J AU Zapol, P He, HY Kwon, KD Criscenti, LJ AF Zapol, Peter He, Haiying Kwon, Kideok D. Criscenti, Louise J. TI First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass SO INTERNATIONAL JOURNAL OF APPLIED GLASS SCIENCE LA English DT Article ID MINERAL DISSOLUTION; SILICATE-GLASS; MECHANISMS; KINETICS; WASTE; RATES; NA2O-B2O3-SIO2; TEMPERATURE; ADSORPTION; MOLECULES AB Understanding of dissolution processes of borosilicate glasses can shed light on mechanisms of degradation of nuclear waste forms. We have simulated structure of sodium borosilicate glass using classical molecular dynamics and calculated reaction barriers for hydrolysis reactions on the glass surface using density functional theory. The results indicate that reaction barriers in acidic conditions for dissolution of B-O-B and B-O-Si bridges are greatly reduced compared with neutral and basic conditions. We suggest barriers for B-O-B and B-O-Si hydrolysis are considerably lower than for Si-O-Si hydrolysis in acidic and neutral conditions, but less so in basic conditions. Our results suggest that at the initial stage, B-O-Si hydrolysis might contribute to the change of dissolution mechanism observed experimentally at increasing pH values. C1 [Zapol, Peter; He, Haiying] Argonne Natl Lab, Argonne, IL 60521 USA. [Kwon, Kideok D.; Criscenti, Louise J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Zapol, P (reprint author), Argonne Natl Lab, Argonne, IL 60521 USA. EM zapol@anl.gov RI Zapol, Peter/G-1810-2012 OI Zapol, Peter/0000-0003-0570-9169 FU U.S. Department of Energy, Office of Nuclear Energy [DE-AC02-06CH11357]; U.S. Department of Energy, Nuclear Energy Advanced Modeling and Simulation Integrated Performance and Safety Codes Program FX This work is supported by the U.S. Department of Energy, Office of Nuclear Energy under contract no. DE-AC02-06CH11357. Work at Sandia National Laboratories, a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration, was supported by U.S. Department of Energy, Nuclear Energy Advanced Modeling and Simulation Integrated Performance and Safety Codes Program. We acknowledge grants of computer time from the ANL Center for Nanoscale Materials and the ANL Laboratory Computing Resource Center (LCRC). We are indebted to W. L. Ebert for useful discussions. NR 35 TC 10 Z9 10 U1 2 U2 19 PU WILEY PERIODICALS, INC PI SAN FRANCISCO PA ONE MONTGOMERY ST, SUITE 1200, SAN FRANCISCO, CA 94104 USA SN 2041-1286 EI 2041-1294 J9 INT J APPL GLASS SCI JI Int. J. Appl. Glass Sci. PD DEC PY 2013 VL 4 IS 4 SI SI BP 395 EP 407 DI 10.1111/ijag.12052 PG 13 WC Materials Science, Ceramics SC Materials Science GA 260NH UT WOS:000327601100011 ER PT J AU Dursch, TJ Trigub, GJ Liu, JF Radke, CJ Weber, AZ AF Dursch, T. J. Trigub, G. J. Liu, J. F. Radke, C. J. Weber, A. Z. TI Non-isothermal melting of ice in the gas-diffusion layer of a proton-exchange-membrane fuel cell SO INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER LA English DT Article DE Stefan; Melting; Fuel cell; Gas-diffusion layer; Differential scanning calorimetry; Ice ID THERMAL-ENERGY STORAGE; COLD-START; PHASE-CHANGE; POROUS-MEDIA; MODEL; CRYSTALLIZATION; BEHAVIOR; SOLIDIFICATION; SIMULATIONS; RESISTANCE AB Non-isothermal ice melting in the fibrous gas-diffusion layer (GDL) of a proton-exchange-membrane fuel cell (PEMFC) is investigated using differential scanning calorimetry (DSC). Non-isothermal ice-melting rates and ice-melting times are obtained from heat-flow measurements in water-saturated Toray GDLs at heating rates of 1, 2.5, 5, 10, and 25 K/min. In all cases, ice-melting times decrease nonlinearly with increasing heating rate. Nevertheless, melting temperatures remain at 272.9 +/- 0.5 and 272.7 +/- 0.4 K for bulk ice and ice within the GDL, respectively, reiterating that melting is thermodynamic-based at a rate limited by heat transfer. The slight GDL ice melting-point depression is consistent with the Gibbs-Thomson equation for equilibrium melting using an average pore diameter of 30 urn. Ice-melting endotherms are predicted from overall DSC energy balances coupled with a moving-boundary Stefan problem, where an ice-melting front within a GDL propagates with volume-averaged properties through an effective medium. Agreement between DSC experiment and theory is excellent. The proposed model accurately predicts ice-melting endotherms for Toray GDLs with two ice saturations and for bulk ice. Further, a pseudo-steady-state analysis obtains an analytical expression for ice-melting time, which is controlled by the time for heat addition to the propagating solid/liquid interface. Significantly, the new expression elucidates parameters controlling ice melting and allows for better design of both GDL materials and heating strategies to enhance the success of PEMFC cold-start. Published by Elsevier Ltd. C1 [Dursch, T. J.; Trigub, G. J.; Liu, J. F.; Radke, C. J.] Univ Calif Berkeley, Chem & Biomol Engn Dept, Berkeley, CA 94720 USA. [Dursch, T. J.; Weber, A. Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. [Radke, C. J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Radke, CJ (reprint author), Univ Calif Berkeley, Chem & Biomol Engn Dept, Berkeley, CA 94720 USA. EM radke@berkeley.edu OI Weber, Adam/0000-0002-7749-1624 FU Fuel Cell Technologies Office, of the US Department of Energy [DE-AC02-05CH11231] FX This work was funded by the Assistant Secretary for Energy Efficiency and Renewable Energy, Fuel Cell Technologies Office, of the US Department of Energy under contract number DE-AC02-05CH11231. NR 41 TC 5 Z9 5 U1 1 U2 26 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0017-9310 EI 1879-2189 J9 INT J HEAT MASS TRAN JI Int. J. Heat Mass Transf. PD DEC PY 2013 VL 67 BP 896 EP 901 DI 10.1016/j.ijheatmasstransfer.2013.08.067 PG 6 WC Thermodynamics; Engineering, Mechanical; Mechanics SC Thermodynamics; Engineering; Mechanics GA 259YL UT WOS:000327562100086 ER PT J AU Wu, LA Kanitz, E Crumly, J D'Ancona, F Strikas, RA AF Wu, Lauren A. Kanitz, Elisabeth Crumly, Julie D'Ancona, Fortunato Strikas, Raymond A. TI Adult immunization policies in advanced economies: vaccination recommendations, financing, and vaccination coverage SO INTERNATIONAL JOURNAL OF PUBLIC HEALTH LA English DT Article DE Adult immunization; Vaccination policy; Vaccination coverage; Vaccine financing; Developed country; Advanced economy ID PNEUMOCOCCAL POLYSACCHARIDE VACCINE; EUROPEAN-UNION; OLDER; INFLUENZA; PROGRAM; ENGLAND AB While many countries have robust child immunization programs and high child vaccination coverage, vaccination of adults has received less attention. The objective of this study was to describe the adult vaccination policies in developed countries. From 2010 to 2011, we conducted a survey of 33 advanced economies as defined by the International Monetary Fund. The survey asked about national recommendations for adults for 16 vaccines or vaccine components, funding mechanisms for recommended adult vaccines, and the availability of adult vaccination coverage estimates. Thirty-one of 33 (93.9 %) advanced economies responded to the survey. Twelve of 31 (38.7 %) reported having a comprehensive adult immunization schedule. The total number of vaccines or vaccine components recommended for adults ranged from one to 15 with a median of 10. Seasonal influenza (n = 30), tetanus (n = 28), pneumococcal polysaccharide (n = 27), and hepatitis B (n = 27) were the most frequently recommended vaccines or components. Approximately two-thirds of survey respondents do not have a comprehensive adult vaccine schedule, and most do not measure vaccination coverage. We found that a funding mechanism is available for most recommended adult vaccines. C1 [Wu, Lauren A.] US Dept HHS, Natl Vaccine Program Off, Washington, DC 20201 USA. [Kanitz, Elisabeth; D'Ancona, Fortunato] Ctr Nazl Epidemiol Sorveglianza & Promoz, Reparto Malattie Infett, Ist Super Sanita, Rome, Italy. [Crumly, Julie] Oak Ridge Inst Sci & Educ, Hlth Commun & Mkt Grp, Hlth Commun & Tech Training Program, Oak Ridge, TN USA. [Strikas, Raymond A.] Ctr Dis Control & Prevent, Natl Ctr Immunizat & Resp Dis, Immunizat Serv Div, Atlanta, GA USA. RP Wu, LA (reprint author), US Dept HHS, Natl Vaccine Program Off, Washington, DC 20201 USA. EM lauren.wu@hhs.gov RI D'Ancona, Fortunato/B-2139-2013 OI D'Ancona, Fortunato/0000-0002-9855-2924 FU U.S. Department of Energy and Oak Ridge Associated Universities [DE-AC05-06OR23100] FX The authors would like to thank the VENICE gatekeepers, contact persons, and survey respondents for their assistance with this research. This research was partially performed under an appointment to the U.S. Department of Health and Human Services, administered by the Oak Ridge Institute for Science and Education under contract number DE-AC05-06OR23100 between the U.S. Department of Energy and Oak Ridge Associated Universities. NR 46 TC 7 Z9 8 U1 0 U2 1 PU SPRINGER BASEL AG PI BASEL PA PICASSOPLATZ 4, BASEL, 4052, SWITZERLAND SN 1661-8556 EI 1661-8564 J9 INT J PUBLIC HEALTH JI Int. J. Public Health PD DEC PY 2013 VL 58 IS 6 BP 865 EP 874 DI 10.1007/s00038-012-0438-x PG 10 WC Public, Environmental & Occupational Health SC Public, Environmental & Occupational Health GA 264DU UT WOS:000327858000009 PM 23354183 ER PT J AU Dennis, EA Ray, SJ Gundlach-Graham, AW Enke, CG Barinaga, CJ Koppenaal, DW Hieftje, GM AF Dennis, Elise A. Ray, Steven J. Gundlach-Graham, Alexander W. Enke, Christie G. Barinaga, Charles J. Koppenaal, David W. Hieftje, Gary M. TI Constant-Momentum Acceleration Time-of-Flight Mass Spectrometry with Energy Focusing SO JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY LA English DT Article DE Time-of-flight; Mass spectrometry; Constant-momentum acceleration; Glow Discharge; Turn-around time ID ELEMENTAL ANALYSIS; RESOLUTION; PERFORMANCE; DESIGN; RANGE; EXTRACTION; ANALYZERS AB Fundamental aspects of constant-momentum acceleration time-of-flight mass spectrometry (CMA-TOFMS) are explored as a means to improve mass resolution. By accelerating all ions to the same momentum rather than to the same energy, the effects of the initial ion spatial and energy distributions upon the total ion flight time are decoupled. This decoupling permits the initial spatial distribution of ions in the acceleration region to be optimized independently, and energy focus, including ion turn-around-time error, to be accomplished with a linear-field reflectron. Constant-momentum acceleration also linearly disperses ions across time according to mass-to-charge (m/z) ratio, instead of the quadratic relationship between flight time and m/z found in conventional TOFMS. Here, CMA-TOFMS is shown to achieve simultaneous spatial and energy focusing over a selected portion of the mass spectrum. An orthogonal-acceleration time-of-flight system outfitted with a reduced-pressure DC glow discharge (GD) ionization source is used to demonstrate CMA-TOFMS with atomic ions. The influence of experimental parameters such as the amplitude and width of the time-dependent CMA pulse on mass resolution is investigated, and a useful CMA-TOFMS focusing window of 2 to 18 Da is found for GD-CMA-TOFMS. C1 [Dennis, Elise A.; Ray, Steven J.; Gundlach-Graham, Alexander W.; Enke, Christie G.; Hieftje, Gary M.] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA. [Enke, Christie G.] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA. [Barinaga, Charles J.; Koppenaal, David W.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Hieftje, GM (reprint author), Indiana Univ, Dept Chem, Bloomington, IN 47405 USA. EM hieftje@indiana.edu RI Gundlach-Graham, Alexander/B-6069-2011; OI Gundlach-Graham, Alexander/0000-0003-4806-6255; Ray, Steven/0000-0001-5675-1258 FU National Science Foundation [DBI-1062846]; US Department of Energy [DE-AC06-76RLO-1830op, DE-FG02-09ER14980] FX The authors thank the Edward G. Blair Mechanical Instrument Services and the Electronic Instrument Services Facilities at Indiana University for their assistance with instrument construction. This research was supported in part by the National Science Foundation through grant DBI-1062846 and performed in collaboration with Pacific Northwest National Laboratory, operated for the US Department of Energy by Battelle Memorial Institute under contract DE-AC06-76RLO-1830op. Partial salary support was provided by the US Department of Energy through grant DE-FG02-09ER14980. NR 37 TC 5 Z9 5 U1 1 U2 17 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1044-0305 EI 1879-1123 J9 J AM SOC MASS SPECTR JI J. Am. Soc. Mass Spectrom. PD DEC PY 2013 VL 24 IS 12 BP 1853 EP 1861 DI 10.1007/s13361-013-0723-9 PG 9 WC Biochemical Research Methods; Chemistry, Analytical; Chemistry, Physical; Spectroscopy SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy GA 258LF UT WOS:000327460100006 PM 24081835 ER PT J AU Matthews, MJ Shen, N Honig, J Bude, JD Rubenchik, AM AF Matthews, Manyalibo J. Shen, Nan Honig, John Bude, Jeff D. Rubenchik, Alexander M. TI Phase modulation and morphological evolution associated with surface-bound particle ablation SO JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS LA English DT Article ID LASER REMOVAL; SILICA; DAMAGE; OPTICS; CONTAMINATION AB Surface modification of fused silica windows caused by the ablation of surface-bound microparticles under short pulse laser irradiation is investigated and related to beam propagation effects. Particle material dispersal and subsequent surface pitting after multiple pulses of 351 nm, similar to 9 J/cm(2) laser light were found to depend strongly on material type and particle size. Surface pitting was most significant for opaque materials (aluminum, steel, acetal homopolymer), yielding pits as deep as 600 nm for similar to 30 mu m diameter particles. Transparent particles (PET polymer, glass) tended to disperse material more widely and caused less pitting (similar to 100 nm) than the opaque materials. Paraxial light propagation analysis showed that phase objects created by ablated opaque materials resulted in higher peak intensification (similar to 3x) than those created by transparent materials (similar to 1.5x). The fragmentation of ablated material is discussed in terms of brittle or ductile failure at high strain rates, indicating reasonable agreement between experiment and theory. An approximation for the laser-induced plasma pressure and size of the dispersal pattern is derived, indicating an inverse correlation with material density. C1 [Matthews, Manyalibo J.; Shen, Nan; Honig, John; Bude, Jeff D.; Rubenchik, Alexander M.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Matthews, MJ (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM ibo@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors thank W. Gourdin and L. Allison for supplying portions of the particle materials and helpful discussions. Many enlightening discussions with M. Johnson regarding light propagation and diffraction are acknowledged. We are also grateful to D. Cross, R. Luthi, J. Prior, and J. Vickers for sample metrology and laser diagnostics. 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 27 TC 21 Z9 21 U1 3 U2 29 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 0740-3224 EI 1520-8540 J9 J OPT SOC AM B JI J. Opt. Soc. Am. B-Opt. Phys. PD DEC PY 2013 VL 30 IS 12 BP 3233 EP 3242 DI 10.1364/JOSAB.30.003233 PG 10 WC Optics SC Optics GA 264LQ UT WOS:000327879300019 ER PT J AU Lotey, GS Jindal, Z Singhi, V Verma, NK AF Lotey, Gurmeet Singh Jindal, Zinki Singhi, Vaishali Verma, N. K. TI Structural and photoluminescence properties of Eu-doped ZnS nanoparticles SO MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING LA English DT Article DE ZnS; Nanoparticles; Photoluminescence; Doping; Electronic transitions; Luminescent ID NANOCRYSTALS; TEMPERATURE; EMISSION; EUROPIUM; IRRADIATION; PHOSPHOR; POLYMER; FIELD AB Pure and Eu-doped ZnS nanoparticles have been synthesized by chemical precipitation technique. Morphological study reveals the spherical nature of the synthesized nanoparticles as well as its average size to be 29-37 nm. The effect of Eu-doping on structural and optical properties of the synthesized nanoparticles has been investigated. Energy dispersive X-ray spectroscopy confirms the stoichiometry of the synthesized nanoparticles. X-ray diffraction study reveals that the synthesized nanoparticles possess the cubic crystal structure. XRD confirms that higher doping concentration of Eu from 10 to 20% results in the formation of Eu2O3. UV-visible spectroscopy reveals that the band gap of the pure ZnS nanoparticles is 4.2 eV, which further decreases with addition of Eu, to 3.9 eV. Fourier transforms Infra-red spectroscopy shows the presence of surface passivating agent, mercaptoethanol, oil the surface of the synthesized nanoparticles. Photoluminescence spectrum for pure ZnS nanoparticles has been found to be broad and asymmetric, whereas sharp peaks are observed when it was doped with Eu. There are five strong emission peaks at 574, 591, 617, 700, 754 nm have been observed in the PL spectra of the Eu-doped ZnS nanoparticles, respectively associated with (D0 -> F6)-D-5-F-7, E-7(4), F-7(2), F-7(1), F-7(0) transitions. The possible mechanism of observed structural and photoluminescence has been explained on the basis of Eu-doping. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Lotey, Gurmeet Singh; Singhi, Vaishali; Verma, N. K.] Thapar Univ, Sch Phys & Mat Sci, Nano Res Lab, Patiala 147004, Punjab, India. [Jindal, Zinki] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Lotey, GS (reprint author), Thapar Univ, Sch Phys & Mat Sci, Nano Res Lab, Patiala 147004, Punjab, India. EM gslotey1986@gmail.com FU Department of Science and Technology (DST), Government of India FX One of the authors, Gurmeet Singh Lotey, gratefully acknowledges the Department of Science and Technology (DST), Government of India, for awarding him the INSPIRE (Innovation in Science Pursuit for Inspired Research) fellowship to carry out this research work. NR 40 TC 11 Z9 12 U1 3 U2 26 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1369-8001 EI 1873-4081 J9 MAT SCI SEMICON PROC JI Mater. Sci. Semicond. Process PD DEC PY 2013 VL 16 IS 6 BP 2044 EP 2050 DI 10.1016/j.mssp.2013.07.039 PG 7 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Engineering; Materials Science; Physics GA 254LB UT WOS:000327166000109 ER PT J AU Martins, Z Price, MC Goldman, N Sephton, MA Burchell, MJ AF Martins, Zita Price, Mark C. Goldman, Nir Sephton, Mark A. Burchell, Mark J. TI Shock synthesis of amino acids from impacting cometary and icy planet surface analogues SO NATURE GEOSCIENCE LA English DT Article ID RATIO MASS-SPECTROMETRY; EARLY EARTH; ORGANIC-MOLECULES; ISOTOPE ANALYSIS; SOLAR-SYSTEM; LIFE; METEORITES; ENCELADUS; DELIVERY; ENANTIOMERS AB Comets are known to harbour simple ices and the organic precursors of the building blocks of proteins-amino acids-that are essential to life. Indeed, glycine, the simplest amino acid, was recently confirmed to be present on comet 81P/Wild-2 from samples returned by NASA's Stardust spacecraft. Impacts of icy bodies (such as comets) onto rocky surfaces, and, equally, impacts of rocky bodies onto icy surfaces (such as the jovian and saturnian satellites), could have been responsible for the manufacture of these complex organic molecules through a process of shock synthesis. Here we present laboratory experiments in whichwe shocked ice mixtures analogous to those found in a comet with a steel projectile fired at high velocities in a light gas gun to test whether amino acids could be produced. We found that the hypervelocity impact shock of a typical comet ice mixture produced several amino acids after hydrolysis. These include equal amounts of D-and L-alanine, and the non-protein amino acids alpha-aminoisobutyric acid and isovaline as well as their precursors. Our findings suggest a pathway for the synthetic production of the components of proteins within our Solar System, and thus a potential pathway towards life through icy impacts. C1 [Martins, Zita; Sephton, Mark A.] Univ London Imperial Coll Sci Technol & Med, Dept Earth Sci & Engn, London SW7 2AZ, England. [Price, Mark C.; Burchell, Mark J.] Univ Kent, Sch Phys Sci, Canterbury CT2 7NH, Kent, England. [Goldman, Nir] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. RP Price, MC (reprint author), Univ Kent, Sch Phys Sci, Canterbury CT2 7NH, Kent, England. EM mcp2@star.kent.ac.uk RI Martins, Zita/H-4860-2015; OI Martins, Zita/0000-0002-5420-1081; Burchell, Mark/0000-0002-2680-8943; Sephton, Mark/0000-0002-2190-5402 FU Science and Technology Facilities Council (STFC); Royal Society FX We acknowledge financial support from the Science and Technology Facilities Council (STFC). Z. Martins is financially supported by the Royal Society. Many thanks to M. Cole for his technical expertise and for firing the gun, and A. Kearsley and P. Wozniakiewicz for many useful and inspiring discussions. NR 48 TC 36 Z9 38 U1 55 U2 190 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 1752-0894 EI 1752-0908 J9 NAT GEOSCI JI Nat. Geosci. PD DEC PY 2013 VL 6 IS 12 BP 1045 EP 1049 DI 10.1038/NGEO1930 PG 5 WC Geosciences, Multidisciplinary SC Geology GA 263HW UT WOS:000327799500019 ER PT J AU Farlow, J Seo, D Broaders, KE Taylor, MJ Gartner, ZJ Jun, YW AF Farlow, Justin Seo, Daeha Broaders, Kyle E. Taylor, Marcus J. Gartner, Zev J. Jun, Young-wook TI Formation of targeted monovalent quantum dots by steric exclusion SO NATURE METHODS LA English DT Article ID PLASMA-MEMBRANE; LIVING CELLS; T-CELLS; MONOFUNCTIONALIZATION; NANOPARTICLES; OLIGONUCLEOTIDES; RECEPTORS; DYNAMICS; TRACKING; REVEALS AB Precise control over interfacial chemistry between nanoparticles and other materials remains a major challenge that limits broad application of nanotechnology in biology. To address this challenge, we used 'steric exclusion' to completely convert commercial quantum dots (QDs) into monovalent imaging probes by wrapping each QD with a functionalized oligonucleotide. We demonstrated the utility of these QDs as modular and nonperturbing imaging probes by tracking individual Notch receptors on live cells. C1 [Farlow, Justin; Broaders, Kyle E.; Gartner, Zev J.] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA 94143 USA. [Farlow, Justin; Gartner, Zev J.] Univ Calif San Francisco, Tetrad Grad Program, San Francisco, CA 94143 USA. [Farlow, Justin; Gartner, Zev J.] Univ Calif San Francisco, Ctr Syst & Synthet Biol, San Francisco, CA 94143 USA. [Seo, Daeha; Jun, Young-wook] Univ Calif San Francisco, Dept Otolaryngol, San Francisco, CA 94143 USA. [Seo, Daeha] Univ Calif San Francisco, Dept Chem, San Francisco, CA 94143 USA. [Seo, Daeha] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Taylor, Marcus J.] Univ Calif San Francisco, Dept Cellular & Mol Pharmacol, 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; yjun@ohns.ucsf.edu RI Jun, Young-wook/A-4141-2008; Broaders, Kyle/G-2796-2010 OI Broaders, Kyle/0000-0002-6827-8717 FU University of California San Francisco Center for Synthetic and Systems Biology [P50 GM081879]; Human Frontier Science Program Cross-disciplinary postdoc research fellowship; US National Institutes of Health National Research Service Award [5F32CA165620]; Kimmel Family Foundation; US National Institutes of Health NIBIB [1R21EB015088-01]; Bryan Hemming Fellowship FX We thank B. van Lengerich, L.D. Hughes and P. Haggie for assistance with single-particle-tracking software. S. Blacklow (Harvard University) provided human Notch1 constructs. R. Vale (University of California San Francisco) provided feedback on the single-molecule imaging. A.P. Alivisatos (University of California Berkeley) provided helpful discussion. J. Taunton and members of Cardiovascular Research Institute Core provided TIRF microscopes. N. Sturman helped with localization microscopy plugin. B. Liang, K. Southard and M. Todhunter generated some preliminary data. J.F. was supported by the University of California San Francisco Center for Synthetic and Systems Biology (P50 GM081879). D.S. was supported by Human Frontier Science Program Cross-disciplinary postdoc research fellowship. K.E.B. was supported by US National Institutes of Health National Research Service Award grant (5F32CA165620). Z.J.G. was supported by Kimmel Family Foundation. Y.J. was partly supported by 1R21EB015088-01 from the US National Institutes of Health NIBIB, and the Bryan Hemming Fellowship. NR 23 TC 34 Z9 34 U1 4 U2 37 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 DEC PY 2013 VL 10 IS 12 BP 1203 EP + DI 10.1038/NMETH.2682 PG 5 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA 261XN UT WOS:000327698100021 PM 24122039 ER PT J AU Grogan, BR Henkel, JJ Johnson, JO Mihalczo, JT Miller, TM Patton, BW AF Grogan, Brandon R. Henkel, James J. Johnson, Jeffrey O. Mihalczo, John T. Miller, Thomas M. Patton, Bruce W. TI Investigation of active interrogation techniques to detect special nuclear material in maritime environments: Boarded search of a cargo container ship SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS LA English DT Article DE Active interrogation; Special nuclear material; Monte Carlo; Boarded search; Cargo container ID NEUTRON AB The detonation of a terrorist nuclear weapon in the United States would result in the massive loss of life and grave economic damage. Even if a device was not detonated, its known or suspected presence aboard a cargo container ship in a U.S. port would have major economic and political consequences. One possible means to prevent this threat would be to board a ship at sea and search for the device before it reaches port. The scenario considered here involves a small Coast Guard team with strong intelligence boarding a container ship to search for a nuclear device. Using active interrogation, the team would nonintrusively search a block of shipping containers to locate the fissile material. Potential interrogation source and detector technologies for the team are discussed. The methodology of the scan is presented along with a technique for calculating the required interrogation source strength using computer simulations. MCNPX was used to construct a computer model of a container ship, and several search scenarios were simulated. The results of the simulations are presented in terms of the source strength required for each interrogation scenario. Validation measurements were performed in order to scale these simulation results to expected performance. Interrogations through the short (2.4 m) axis of a standardized shipping container appear to be feasible given the entire range of container loadings tested. Interrogations through several containers at once or a single container through its long (12.2 m) axis do not appear to be viable with a portable interrogation system. (C) 2013 Elsevier B.V. All rights reserved. C1 [Grogan, Brandon R.; Henkel, James J.; Johnson, Jeffrey O.; Mihalczo, John T.; Miller, Thomas M.; Patton, Bruce W.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Grogan, BR (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. EM groganbr@ornl.gov FU National Nuclear Security Administration, Defense Nuclear Nonproliferation, Office of Nonproliferation and Verification Research and Development under contract with UT-Battelle, LLC FX This research is supported by the National Nuclear Security Administration, Defense Nuclear Nonproliferation, Office of Nonproliferation and Verification Research and Development under contract with UT-Battelle, LLC. NR 24 TC 2 Z9 2 U1 1 U2 11 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-583X EI 1872-9584 J9 NUCL INSTRUM METH B JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms PD DEC 1 PY 2013 VL 316 BP 62 EP 70 DI 10.1016/j.nimb.2013.08.037 PG 9 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Atomic, Molecular & Chemical; Physics, Nuclear SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA 265AG UT WOS:000327921500010 ER PT J AU Miller, TM Patton, BW Grogan, BR Henkel, JJ Murphy, BD Johnson, JO Mihalczo, JT AF Miller, Thomas M. Patton, Bruce W. Grogan, Brandon R. Henkel, James J. Murphy, Brian D. Johnson, Jeffrey O. Mihalczo, John T. TI Investigations of active interrogation techniques to detect special nuclear material in maritime environments: Standoff interrogation of small- and medium-sized cargo ships SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS LA English DT Article DE Active interrogation; Nonproliferation; Nuclear materials detection; Standoff interrogation; Monte Carlo; Variance reduction AB In this work, several active interrogation (Al) sources are evaluated to determine their usefulness in detecting the presence of special nuclear material (SNM) in fishing trawlers, small cargo transport ships, and luxury yachts at large standoff distances from the Al source and detector. This evaluation is performed via computational analysis applying Monte Carlo methods with advanced variance reduction techniques. The goal is to determine the Al source strength required to detect the presence of SNM. The general conclusion of this study is that Al is not reliable when SNM is heavily shielded and not tightly coupled geometrically with the source and detector, to the point that Al should not be considered a via interrogation option in these scenarios. More specifically, when SNM is shielded by hydrogenous material large Al source strengths are required if detection is based on neutrons, which is not surprising. However, if the SNM is shielded by high-Z material the required Al source strengths are not significantly different if detection is based on neutrons or photons, which is somewhat surprising. Furthermore, some of the required Al source strengths that were calculated are very large. These results coupled with the realities of two ships moving independently at sea and other assumptions made during this analysis make the use of standoff Al in the maritime environment impractical. (C) 2013 Elsevier B.V. All rights reserved. C1 [Miller, Thomas M.; Patton, Bruce W.; Grogan, Brandon R.; Henkel, James J.; Murphy, Brian D.; Johnson, Jeffrey O.; Mihalczo, John T.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Miller, TM (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. EM millertm@ornl.gov FU National Nuclear Security Administration, Defense Nuclear Nonproliferation, Office of Nonproliferation and Verification Research and Development under contract with UT-Battelle, LLC FX This research is supported by the National Nuclear Security Administration, Defense Nuclear Nonproliferation, Office of Nonproliferation and Verification Research and Development under contract with UT-Battelle, LLC. NR 21 TC 3 Z9 3 U1 0 U2 8 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-583X EI 1872-9584 J9 NUCL INSTRUM METH B JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms PD DEC 1 PY 2013 VL 316 BP 94 EP 104 DI 10.1016/j.nimb.2013.08.040 PG 11 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Atomic, Molecular & Chemical; Physics, Nuclear SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA 265AG UT WOS:000327921500015 ER PT J AU Nadiga, BT Casper, WR Jones, PW AF Nadiga, Balasubramanya T. Casper, W. Riley Jones, Philip W. TI Ensemble-based global ocean data assimilation SO OCEAN MODELLING LA English DT Article DE Ocean data assimilation; Ensemble Kalman filter; Ocean state estimation; Inflation scheme; Lorenz 96 ID NORTH-ATLANTIC OCEAN; KALMAN FILTER; REANALYSIS PROJECT; ERROR COVARIANCES; SQUARE-ROOT; PART I; CLIMATE; SYSTEM; MODEL; PREDICTABILITY AB We present results of experiments performing global, ensemble-based, ocean-only data assimilation and assess the utility of such data assimilation in improving model predictions. The POP (Parallel Ocean Program) Ocean General Circulation Model (OGCM) is forced by interannually varying atmospheric fields of version 2 of the Coordinated Ocean Reference Experiment (CORE) data set, and temperature and salinity observations from the World Ocean Database 2009 (WOD09) are assimilated. The assimilation experiments are conducted over a period of about two years starting January 1, 1990 using the framework of the Data Assimilation Research Testbed (DART). We find that an inflation scheme that blends the ensemble-based sample error covariance with a static estimate of ensemble spread is necessary for the assimilations to be effective in the ocean model. We call this Climatology-based Spread Inflation or CSI for short. The effectiveness of the proposed inflation scheme is investigated in a low-order model; a series of experiments in this context demonstrates its effectiveness. Using a number of diagnostics, we show that the resulting assimilated state of ocean circulation is more realistic: In particular, the sea surface temperature (SST) shows reduced errors with respect to an unassimilated SST data set, and the subsurface temperature shows reduced errors with respect to observations. Finally, towards assessing the utility of assimilations for predictions, we show that the use of an assimilated state as initial condition leads to improved hindcast skill over a significant period of time; that is when the OGCM is initialized with an assimilated state and run forward, it is better able to predict unassimilated observations of the WOD09 than a control non-assimilating run (approximate to 20% reduction in error) over a period of about three months. The loss of skill beyond this period is conjectured to be due, in part, to model error and prevents an improvement in the representation of variability on longer time-scales. Published by Elsevier Ltd. C1 [Nadiga, Balasubramanya T.; Jones, Philip W.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Casper, W. Riley] Univ Washington, Seattle, WA 98195 USA. RP Nadiga, BT (reprint author), Los Alamos Natl Lab, MS-B296, Los Alamos, NM 87545 USA. EM balu@lanl.gov; wcasper@math.washington.edu; pwjones@lanl.gov FU Climate Modeling programs within the Department of Energys Office of Science as part of the Climate, Ocean and Sea Ice Modeling (COSIM) project at Los Alamos National Laboratory FX This work was supported by the Climate Modeling programs within the Department of Energys Office of Science as part of the Climate, Ocean and Sea Ice Modeling (COSIM) project at Los Alamos National Laboratory. We are grateful to Jeff Anderson, Nancy Collins, and Tim Hoar for their work on interfacing POP with DART and preprocessing WOD09 observations. We are grateful to three anonymous referees for their help in improving both the presentation and the content of the article. Brief discussions with Tony Rosati, Tom Hamill, and Andrew Lorenc are gratefully acknowledged. Computational resources were provided in part by the Institutional Computing program at LANL. NOAA OI SST V2 data was provided by the NOAA/OAR/ESRL PSD, Boulder, Colorado, USA, from their Web site at NR 54 TC 1 Z9 1 U1 2 U2 15 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1463-5003 EI 1463-5011 J9 OCEAN MODEL JI Ocean Model. PD DEC PY 2013 VL 72 BP 210 EP 230 DI 10.1016/j.ocemod.2013.09.002 PG 21 WC Meteorology & Atmospheric Sciences; Oceanography SC Meteorology & Atmospheric Sciences; Oceanography GA 258UN UT WOS:000327484300016 ER PT J AU Wang, Y Yin, L Wang, S Marconi, MC Dunn, J Gullikson, E Rocca, JJ AF Wang, Y. Yin, L. Wang, S. Marconi, M. C. Dunn, J. Gullikson, E. Rocca, J. J. TI Single-shot soft x-ray laser linewidth measurement using a grating interferometer SO OPTICS LETTERS LA English DT Article ID HOLOGRAPHY; RESOLUTION; COHERENCE; TABLETOP AB The linewidth of a 14.7 nm wavelength Ni-like Pd soft x-ray laser was measured in a single shot using a soft x-ray diffraction grating interferometer. The instrument uses the time delay introduced by the gratings across the beam to measure the temporal coherence. The spectral linewidth of the 4d(1)S(0)-4p(1)P(1) Ni-like Pd lasing line was measured to be Delta lambda/lambda = 3 x 10(-5) from the Fourier transform of the fringe visibility. This single shot linewidth measurement technique provides a rapid and accurate way to determine the temporal coherence of soft x-ray lasers that can contribute to the development of femtosecond plasma-based soft x-ray lasers. (C) 2013 Optical Society of America C1 [Wang, Y.; Yin, L.; Wang, S.; Marconi, M. C.; Rocca, J. J.] Colorado State Univ, NSF ERC Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA. [Wang, Y.; Yin, L.; Wang, S.; Marconi, M. C.; Rocca, J. J.] Colorado State Univ, Dept Elect & Comp Engn, Ft Collins, CO 80523 USA. [Rocca, J. J.] Colorado State Univ, Dept Phys, Ft Collins, CO 80523 USA. [Dunn, J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Gullikson, E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Rocca, JJ (reprint author), Colorado State Univ, NSF ERC Extreme Ultraviolet Sci & Technol, Ft Collins, CO 80523 USA. EM rocca@engr.colostate.edu FU AMOS program of the Office of Basic Energy Sciences; U.S. Department of Energy; NSF Engineering Research Center Program under NSF Award [MRI-ARRA09-561]; Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX We thank Oscar Martinez for useful discussions. This work was supported by the AMOS program of the Office of Basic Energy Sciences, U.S. Department of Energy, and by NSF Engineering Research Center Program using equipment developed under NSF Award MRI-ARRA09-561, and in part under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. NR 24 TC 3 Z9 3 U1 3 U2 20 PU OPTICAL SOC AMER PI WASHINGTON PA 2010 MASSACHUSETTS AVE NW, WASHINGTON, DC 20036 USA SN 0146-9592 EI 1539-4794 J9 OPT LETT JI Opt. Lett. PD DEC 1 PY 2013 VL 38 IS 23 BP 5004 EP 5007 DI 10.1364/OL.38.005004 PG 4 WC Optics SC Optics GA 263NK UT WOS:000327815100020 PM 24281495 ER PT J AU Stokes, JD Dahal, HP Balatsky, AV Bedell, KS AF Stokes, J. Dustan Dahal, Hari P. Balatsky, Alexander V. Bedell, Kevin S. TI The virial theorem in graphene and other Dirac materials SO PHILOSOPHICAL MAGAZINE LETTERS LA English DT Article DE theoretical; graphite; electronic properties ID ONE-DIMENSION; ELECTRON GAS; LIQUIDS; MODEL AB The virial theorem is applied to graphene and other Dirac Materials for systems close to the Dirac points where the dispersion relation is linear. From this, we find the exact form for the total energy given by E = B/r(s) where r(s)a(0) is the mean radius of the d-dimensional sphere containing one particle, with a(0) the Bohr radius, and B is a constant independent of r(s). This result implies that, given a linear dispersion and a Coulombic interaction, there is no Wigner crystallization and that calculating B or measuring at any value of rs determines the energy and compressibility for all r(s). In addition to the total energy, we calculate the exact forms of the chemical potential, pressure and inverse compressibility in arbitrary dimension. C1 [Stokes, J. Dustan; Bedell, Kevin S.] Boston Coll, Dept Phys, Chestnut Hill, MA 02467 USA. [Stokes, J. Dustan] Brookhaven Natl Lab, Upton, NY 11973 USA. [Dahal, Hari P.] Amer Phys Soc, Ridge, NY 11961 USA. [Balatsky, Alexander V.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Balatsky, Alexander V.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. [Balatsky, Alexander V.] NORDITA, Nordic Inst Theoret Phys, S-10691 Stockholm, Sweden. RP Stokes, JD (reprint author), Boston Coll, Dept Phys, Chestnut Hill, MA 02467 USA. EM stokesjb@bc.edu FU Center for Integrated Nanotechnologies; US Department of Energy, Office of Basic Energy Sciences FX One of the authors (KSB) would like to thank Krzysztof Kempa for valuable discussions. This work was supported, in part, by the Center for Integrated Nanotechnologies, a US Department of Energy, Office of Basic Energy Sciences user facility. This work was supported, in part, by a grant from Brookhaven National Laboratory. NR 25 TC 2 Z9 2 U1 0 U2 5 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 0950-0839 EI 1362-3036 J9 PHIL MAG LETT JI Philos. Mag. Lett. PD DEC 1 PY 2013 VL 93 IS 12 BP 672 EP 679 DI 10.1080/09500839.2013.838006 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 260GT UT WOS:000327583700001 ER PT J AU Delgado-Aparicio, L Bitter, M Podpaly, Y Rice, J Burke, W del Rio, MS Beiersdorfer, P Bell, R Feder, R Gao, C Hill, K Johnson, D Lee, SG Marmar, E Pablant, N Reinke, ML Scott, S Wilson, R AF Delgado-Aparicio, L. Bitter, M. Podpaly, Y. Rice, J. Burke, W. del Rio, M. Sanchez Beiersdorfer, P. Bell, R. Feder, R. Gao, C. Hill, K. Johnson, D. Lee, S. G. Marmar, E. Pablant, N. Reinke, M. L. Scott, S. Wilson, R. TI Effects of thermal expansion of the crystal lattice on x-ray crystal spectrometers used for fusion research SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article ID DIAGNOSTICS; SPECTRA; ION AB X-ray imaging crystal spectrometers with high spectral and spatial resolution are currently being used on magnetically confined fusion devices to infer the time history profiles of ion and electron temperatures as well as plasma flow velocities. The absolute measurement of flow velocities is important for optimizing various discharge scenarios and evaluating the radial electric field in tokamak and stellarator plasmas. Recent studies indicate that the crystal temperature must be kept constant to within a fraction of a degree to avoid changes of the interplanar 2d-spacing by thermal expansion that cause changes in the Bragg angle, which could be misinterpreted as Doppler shifts. For the instrumental parameters of the x-ray crystal spectrometer on Alcator C-Mod, where those thermal effects were investigated, a change of the crystal temperature by 1 degrees C causes a change of the lattice spacing of the order of Delta d = 1 x 10(-5) angstrom introducing a fictitious velocity drift of the order of similar to 3 km s(-1). This effect must be considered for x-ray imaging crystals spectrometers installed on LHD, KSTAR, EAST, J-TEXT, NSTX and, in the future, W7-X and ITER. C1 [Delgado-Aparicio, L.; Bitter, M.; Bell, R.; Feder, R.; Hill, K.; Johnson, D.; Pablant, N.; Scott, S.; Wilson, R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Delgado-Aparicio, L.; Podpaly, Y.; Rice, J.; Burke, W.; Gao, C.; Marmar, E.; Reinke, M. L.] MIT, Plasma Sci Fus Ctr, Cambridge, MA 02139 USA. [del Rio, M. Sanchez] European Synchrotron Radiat Facil, F-38043 Grenoble, France. [Beiersdorfer, P.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Lee, S. G.] Natl Fus Res Inst, Taejon, South Korea. RP Delgado-Aparicio, L (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM ldelgado@pppl.gov FU US DoE at MIT [DE-FC02-99ER54512]; PPPL [DE-AC02-09CH11466]; LLNL [DE-AC52-07NA27344] FX This work was performed under US DoE contracts DE-FC02-99ER54512 at MIT, DE-AC02-09CH11466 at PPPL and DE-AC52-07NA27344 at LLNL. NR 24 TC 3 Z9 3 U1 0 U2 5 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 125011 DI 10.1088/0741-3335/55/12/125011 PN 1-2 PG 8 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400058 ER PT J AU Fonseca, RA Vieira, J Fiuza, F Davidson, A Tsung, FS Mori, WB Silva, LO AF Fonseca, R. A. Vieira, J. Fiuza, F. Davidson, A. Tsung, F. S. Mori, W. B. Silva, L. O. TI Exploiting multi-scale parallelism for large scale numerical modelling of laser wakefield accelerators SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 40th Conference of the European-Physical-Society on Plasma Physics CY JUL 01-05, 2013 CL VTT Tech Res Ctr Finland, Espoo, FINLAND SP European Phys Soc HO VTT Tech Res Ctr Finland ID IN-CELL CODE; CHARGE CONSERVATION; PLASMA INTERACTIONS; ELECTRON-BEAMS; SIMULATION; REGIME AB A new generation of laser wakefield accelerators (LWFA), supported by the extreme accelerating fields generated in the interaction of PW-Class lasers and underdense targets, promises the production of high quality electron beams in short distances for multiple applications. Achieving this goal will rely heavily on numerical modelling to further understand the underlying physics and identify optimal regimes, but large scale modelling of these scenarios is computationally heavy and requires the efficient use of state-of-the-art petascale supercomputing systems. We discuss the main difficulties involved in running these simulations and the new developments implemented in the OSIRIS framework to address these issues, ranging from multi-dimensional dynamic load balancing and hybrid distributed/shared memory parallelism to the vectorization of the PIC algorithm. We present the results of the OASCR Joule Metric program on the issue of large scale modelling of LWFA, demonstrating speedups of over 1 order of magnitude on the same hardware. Finally, scalability to over similar to 10(6) cores and sustained performance over similar to 2 P Flops is demonstrated, opening the way for large scale modelling of LWFA scenarios. C1 [Fonseca, R. A.] Inst Univ Lisboa, ISCTE, Dept Ciencias & Tecnol Informacao, P-1649026 Lisbon, Portugal. [Fonseca, R. A.; Vieira, J.; Silva, L. O.] Inst Super Tecn, GoLP Inst Plasmas & Fusao Nucl, P-1049001 Lisbon, Portugal. [Fiuza, F.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Davidson, A.; Tsung, F. S.; Mori, W. B.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. RP Fonseca, RA (reprint author), Inst Univ Lisboa, ISCTE, Dept Ciencias & Tecnol Informacao, P-1649026 Lisbon, Portugal. EM ricardo.fonseca@iscte.pt RI Fonseca, Ricardo/B-7680-2009; Silva, Luis/C-3169-2009; Vieira, Jorge/M-4373-2013 OI Fonseca, Ricardo/0000-0001-6342-6226; Silva, Luis/0000-0003-2906-924X; Vieira, Jorge/0000-0002-5515-3624 NR 23 TC 19 Z9 19 U1 1 U2 11 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 124011 DI 10.1088/0741-3335/55/12/124011 PN 1-2 PG 9 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400013 ER PT J AU Hinkel, DE Edwards, MJ Amendt, PA Benedetti, R Hopkins, LB Bleuel, D Boehly, TR Bradley, DK Caggiano, JA Callahan, DA Celliers, PM Cerjan, CJ Clark, D Collins, GW Dewald, EL Dittrich, TR Divol, L Dixit, SN Doeppner, T Edgell, D Eggert, J Farley, D Frenje, JA Glebov, V Glenn, SM Haan, SW Hamza, A Hammel, BA Haynam, CA Hammer, JH Heeter, RF Herrmann, HW Ho, D Hurricane, O Izumi, N Johnson, MG Jones, OS Kalantar, DH Kauffman, RL Kilkenny, JD Kline, JL Knauer, JP Koch, JA Kritcher, A Kyrala, GA LaFortune, K Landen, OL Lasinski, BF Ma, T Mackinnon, AJ Macphee, AJ Mapoles, E Milovich, JL Moody, JD Meeker, D Meezan, NB Michel, P Moore, AS Munro, DH Nikroo, A Olson, RE Opachich, K Pak, A Parham, T Patel, P Park, HS Petrasso, RP Ralph, J Regan, SP Remington, BA Rinderknecht, HG Robey, HF Rosen, MD Ross, JS Rygg, R Salmonson, JD Sangster, TC Schneider, MB Smalyuk, V Spears, BK Springer, PT Storm, E Strozzi, DJ Suter, LJ Thomas, CA Town, RPJ Williams, EA Weber, SV Wegner, PJ Wilson, DC Widmann, K Yeamans, C Zylstra, A Lindl, JD Atherton, LJ Hsing, WW MacGowan, BJ VanWonterghem, BM Moses, EI AF Hinkel, D. E. Edwards, M. J. Amendt, P. A. Benedetti, R. Hopkins, L. Berzak Bleuel, D. Boehly, T. R. Bradley, D. K. Caggiano, J. A. Callahan, D. A. Celliers, P. M. Cerjan, C. J. Clark, D. Collins, G. W. Dewald, E. L. Dittrich, T. R. Divol, L. Dixit, S. N. Doeppner, T. Edgell, D. Eggert, J. Farley, D. Frenje, J. A. Glebov, V. Glenn, S. M. Haan, S. W. Hamza, A. Hammel, B. A. Haynam, C. A. Hammer, J. H. Heeter, R. F. Herrmann, H. W. Ho, D. Hurricane, O. Izumi, N. Johnson, M. Gatu Jones, O. S. Kalantar, D. H. Kauffman, R. L. Kilkenny, J. D. Kline, J. L. Knauer, J. P. Koch, J. A. Kritcher, A. Kyrala, G. A. LaFortune, K. Landen, O. L. Lasinski, B. F. Ma, T. Mackinnon, A. J. Macphee, A. J. Mapoles, E. Milovich, J. L. Moody, J. D. Meeker, D. Meezan, N. B. Michel, P. Moore, A. S. Munro, D. H. Nikroo, A. Olson, R. E. Opachich, K. Pak, A. Parham, T. Patel, P. Park, H-S Petrasso, R. P. Ralph, J. Regan, S. P. Remington, B. A. Rinderknecht, H. G. Robey, H. F. Rosen, M. D. Ross, J. S. Rygg, R. Salmonson, J. D. Sangster, T. C. Schneider, M. B. Smalyuk, V. Spears, B. K. Springer, P. T. Storm, E. Strozzi, D. J. Suter, L. J. Thomas, C. A. Town, R. P. J. Williams, E. A. Weber, S. V. Wegner, P. J. Wilson, D. C. Widmann, K. Yeamans, C. Zylstra, A. Lindl, J. D. Atherton, L. J. Hsing, W. W. MacGowan, B. J. VanWonterghem, B. M. Moses, E. I. TI Progress toward ignition at the National Ignition Facility SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 40th Conference of the European-Physical-Society on Plasma Physics CY JUL 01-05, 2013 CL VTT Tech Res Ctr Finland, Espoo, FINLAND SP European Phys Soc HO VTT Tech Res Ctr Finland AB Progress toward ignition at the National Ignition Facility (NIF) has been focused on furthering the understanding of implosion performance. Implosion performance depends on the capsule fuel shape, on higher mode asymmetries that may cause hydrodynamic instabilities to quench ignition, on time-dependent asymmetries introduced by the hohlraum target, and on ablator performance. Significant findings in each of these four areas is reported. These investigations have led to improved in-flight capsule shape, a demonstration that a capsule robust to mix can generate high levels of neutrons (7.7 x 10(14)), hohlraum modifications that should ultimately provide improved beam propagation and better laser coupling, and fielding of capsules with high-density carbon (HDC) ablators. A capsule just fielded with a HDC ablator and filled with DT gas generated a preliminary record level of neutrons at 1.6 x 10(15), or 5 kJ of energy. Future plans include further improvements to fuel shape and hohlraum performance, fielding robust capsules at higher laser power and energy, and tuning the HDC capsule. A capsule with a nanocrystalline diamond (HDC) ablator on a DT ice layer will be fielded at NIF later this year. C1 [Hinkel, D. E.; Edwards, M. J.; Amendt, P. A.; Benedetti, R.; Hopkins, L. Berzak; Bleuel, D.; Bradley, D. K.; Caggiano, J. A.; Callahan, D. A.; Celliers, P. M.; Cerjan, C. J.; Clark, D.; Collins, G. W.; Dewald, E. L.; Dittrich, T. R.; Divol, L.; Dixit, S. N.; Doeppner, T.; Eggert, J.; Farley, D.; Glenn, S. M.; Haan, S. W.; Hamza, A.; Hammel, B. A.; Haynam, C. A.; Hammer, J. H.; Heeter, R. F.; Ho, D.; Hurricane, O.; Izumi, N.; Jones, O. S.; Kalantar, D. H.; Kauffman, R. L.; Koch, J. A.; Kritcher, A.; LaFortune, K.; Landen, O. L.; Lasinski, B. F.; Ma, T.; Mackinnon, A. J.; Macphee, A. J.; Mapoles, E.; Milovich, J. L.; Moody, J. D.; Meeker, D.; Meezan, N. B.; Michel, P.; Munro, D. H.; Opachich, K.; Pak, A.; Parham, T.; Patel, P.; Park, H-S; Ralph, J.; Remington, B. A.; Robey, H. F.; Rosen, M. D.; Ross, J. S.; Rygg, R.; Salmonson, J. D.; Schneider, M. B.; Smalyuk, V.; Spears, B. K.; Springer, P. T.; Storm, E.; Strozzi, D. J.; Suter, L. J.; Thomas, C. A.; Town, R. P. J.; Williams, E. A.; Weber, S. V.; Wegner, P. J.; Widmann, K.; Yeamans, C.; Lindl, J. D.; Atherton, L. J.; Hsing, W. W.; MacGowan, B. J.; VanWonterghem, B. M.; Moses, E. I.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Boehly, T. R.; Edgell, D.; Glebov, V.; Knauer, J. P.; Regan, S. P.; Sangster, T. C.] Univ Rochester, Laser Energet Lab, Rochester, NY USA. [Herrmann, H. W.; Kline, J. L.; Kyrala, G. A.; Wilson, D. C.] Los Alamos Natl Lab, Los Alamos, NM USA. [Olson, R. E.] Sandia Natl Labs, Albuquerque, NM USA. [Frenje, J. A.; Johnson, M. Gatu; Petrasso, R. P.; Rinderknecht, H. G.; Zylstra, A.] MIT, Plasma Sci & Fus Ctr, Cambridge, MA 02139 USA. [Kilkenny, J. D.; Nikroo, A.] Gen Atom, San Diego, CA USA. [Moore, A. S.] Atom Weap Estab, Aldermaston RG7, Berks, England. RP Hinkel, DE (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM hinkel1@llnl.gov RI Michel, Pierre/J-9947-2012; Ma, Tammy/F-3133-2013; MacKinnon, Andrew/P-7239-2014; Patel, Pravesh/E-1400-2011; IZUMI, Nobuhiko/J-8487-2016; OI Ma, Tammy/0000-0002-6657-9604; MacKinnon, Andrew/0000-0002-4380-2906; IZUMI, Nobuhiko/0000-0003-1114-597X; Strozzi, David/0000-0001-8814-3791; Kline, John/0000-0002-2271-9919; /0000-0003-4969-5571 NR 25 TC 9 Z9 10 U1 3 U2 47 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 124015 DI 10.1088/0741-3335/55/12/124015 PN 1-2 PG 9 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400017 ER PT J AU Intrator, TP Sun, X Dorf, L Sears, JA Feng, Y Weber, TE Swan, HO AF Intrator, T. P. Sun, X. Dorf, L. Sears, J. A. Feng, Y. Weber, T. E. Swan, H. O. TI Flux ropes and 3D dynamics in the relaxation scaling experiment SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 40th Conference of the European-Physical-Society on Plasma Physics CY JUL 01-05, 2013 CL VTT Tech Res Ctr Finland, Espoo, FINLAND SP European Phys Soc HO VTT Tech Res Ctr Finland ID MAGNETIC RECONNECTION; KINK INSTABILITY; CORONAL LOOPS; SOLAR CORONA; FIELDS; DEVICE; FLOWS AB Flux ropes form basic building blocks for magnetic dynamics in many plasmas, are macroscopic analogues of magnetic field lines, and are irreducibly three dimensional (3D). We have used the relaxation scaling experiment (RSX) to study flux ropes, and have found many new features involving 3D dynamics, kink instability driven reconnection, nonlinearly stable but kinking flux ropes, and large flows. C1 [Intrator, T. P.; Feng, Y.; Weber, T. E.; Swan, H. O.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Sun, X.] Univ Sci & Technol China, Dept Modern Phys, Hefei 230026, Peoples R China. [Sears, J. A.] Lawrence Livermore Natl Lab, Los Alamos, NM 87545 USA. RP Intrator, TP (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RI Feng, Yan/F-3957-2011; Feng, Yan/H-3531-2011 NR 46 TC 6 Z9 6 U1 0 U2 10 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 124005 DI 10.1088/0741-3335/55/12/124005 PN 1-2 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400007 ER PT J AU James, AN Brunner, D Labombard, B Lau, C Lipschultz, B Miller, D Reinke, ML Terry, JL Theiler, C Wallace, GM Whyte, DG Wukitch, S Soukhanovskii, V AF James, A. N. Brunner, D. Labombard, B. Lau, C. Lipschultz, B. Miller, D. Reinke, M. L. Terry, J. L. Theiler, C. Wallace, G. M. Whyte, D. G. Wukitch, S. Soukhanovskii, V. TI Imaging of molybdenum erosion and thermography at visible wavelengths in Alcator C-Mod ICRH and LHCD discharges SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article ID STEADY-STATE OPERATION; DIII-D DIVERTOR; TORE-SUPRA; ENERGY-LEVELS; EDGE; TRANSPORT; PARTICLE; POWER AB We describe results from imaging observations of atomic line and continuum emission in the 550.6 nm region on Alcator C-Mod. Both the 550.6 nm neutral molybdenum emission and the adjacent 549 nm continuum emission are imaged separately to isolate line emission. A few complications of using imaging to infer erosion in this wavelength region are discussed including subtraction of continuum emission and determination of an appropriate S/XB coefficient. Diagnostics of surface erosion and thermography using these emissions are briefly reviewed, and used to study phenomenology during ohmic operation, ion cyclotron range of frequencies heating (ICRH), and lower hybrid current drive (LHCD). In addition to broadening of Mo I emission regions in the outer divertor and main limiter during ICRH compared to ohmic operation, mid-plane localized heating of the main limiter associated with fast-ion impact is observed which exceeds the divertor heat flux. During LHCD operation, several localized regions of increased brightness associated with hot spots are interpreted as heating due to localized density peaking, which re-iterates the importance of imaging continuum emission for subtraction. These sources of surface heating exacerbate plasma-material interactions at the device wall and may require additional mitigation if they cannot be avoided in future machines. C1 [James, A. N.; Soukhanovskii, V.] Lawrence Livermore Natl Lab, Fus Energy Sci Program, Livermore, CA 94550 USA. [Brunner, D.; Labombard, B.; Lau, C.; Lipschultz, B.; Miller, D.; Reinke, M. L.; Terry, J. L.; Theiler, C.; Wallace, G. M.; Whyte, D. G.; Wukitch, S.] MIT, Plasma Sci & Fus Ctr, Cambridge, MA 02139 USA. RP James, AN (reprint author), Lawrence Livermore Natl Lab, Fus Energy Sci Program, Livermore, CA 94550 USA. RI Lipschultz, Bruce/J-7726-2012; OI Lipschultz, Bruce/0000-0001-5968-3684; Theiler, Christian/0000-0003-3926-1374 FU US Department of Energy [DE-AC52-07NA27344, DE-FC02-99ER54512] FX This work was supported by the US Department of Energy under contracts DE-AC52-07NA27344 and DE-FC02-99ER54512, and in part by an appointment to the US DOE Fusion Energy Postdoctoral Research Program administered by ORISE. The authors would like to acknowledge support with hardware installation from the MIT Plasma Science and Fusion Center group and technicians, especially Gary Dekow, Rui Vieira, Andy Pfeiffer, and Maria Silveira; and the entire C-Mod team for operation of the experiment. NR 61 TC 4 Z9 4 U1 0 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 125010 DI 10.1088/0741-3335/55/12/125010 PN 1-2 PG 12 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400057 ER PT J AU Jaworski, MA Khodak, A Kaita, R AF Jaworski, M. A. Khodak, A. Kaita, R. TI Liquid-metal plasma-facing component research on the National Spherical Torus Experiment SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 40th Conference of the European-Physical-Society on Plasma Physics CY JUL 01-05, 2013 CL VTT Tech Res Ctr Finland, Espoo, FINLAND SP European Phys Soc HO VTT Tech Res Ctr Finland ID DIVERTOR ARMOR MATERIALS; FUSION-REACTOR; LITHIUM; TEMPERATURE; SURFACES; ELMS AB Liquid metal plasma-facing components (PFCs) have been proposed as a means of solving several problems facing the creation of economically viable fusion power reactors. Liquid metals face critical issues in three key areas: free-surface stability, material migration and demonstration of integrated scenarios. To date, few demonstrations exist of this approach in a diverted tokamak and we here provide an overview of such work on the National Spherical Torus Experiment (NSTX). The liquid lithium divertor (LLD) was installed and operated for the 2010 run campaign using evaporated coatings as the filling method. Despite a nominal liquid level exceeding the capillary structure and peak current densities into the PFCs exceeding 100 kA m(-2), no macroscopic ejection events were observed. The stability can be understood from a Rayleigh-Taylor instability analysis. Capillary restraint and thermal-hydraulic considerations lead to a proposed liquid-metal PFCs scheme of actively-supplied, capillary-restrained systems. Even with state-of-the-art cooling techniques, design studies indicate that the surface temperature with divertor-relevant heat fluxes will still reach temperatures above 700 degrees C. At this point, one would expect significant vapor production from a liquid leading to a continuously vapor-shielded regime. Such high-temperature liquid lithium PFCs may be possible on the basis of momentum-balance arguments. C1 [Jaworski, M. A.; Khodak, A.; Kaita, R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Jaworski, MA (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM mjaworsk@pppl.gov NR 50 TC 9 Z9 9 U1 1 U2 26 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 124040 DI 10.1088/0741-3335/55/12/124040 PN 1-2 PG 10 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400042 ER PT J AU Masters, A Stawarz, L Fujimoto, M Schwartz, SJ Sergis, N Thomsen, MF Retino, A Hasegawa, H Zieger, B Lewis, GR Coates, AJ Canu, P Dougherty, MK AF Masters, A. Stawarz, L. Fujimoto, M. Schwartz, S. J. Sergis, N. Thomsen, M. F. Retino, A. Hasegawa, H. Zieger, B. Lewis, G. R. Coates, A. J. Canu, P. Dougherty, M. K. TI In situ observations of high-Mach number collisionless shocks in space plasmas SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 40th Conference of the European-Physical-Society on Plasma Physics CY JUL 01-05, 2013 CL VTT Tech Res Ctr Finland, Espoo, FINLAND SP European Phys Soc HO VTT Tech Res Ctr Finland ID PLANETARY BOW SHOCKS; PARTICLE-ACCELERATION; SUPERNOVA REMNANT; ELECTRON INJECTION; HIGH-ENERGY; SPECTROMETER; UPSTREAM; WAVES AB Shock waves are widespread in collisionless space plasmas throughout the Universe. How particles are accelerated at these shocks has been the subject of much research attention. The dominant source of the high-energy particles that pervade our Galaxy (cosmic rays) is thought to be the high-Mach number collisionless shocks that form around young supernova remnants, but it is unclear how much the lower Mach number collisionless shock waves frequently encountered by spacecraft in Solar System space plasmas can tell us about particle acceleration in the higher Mach number regime. Here we review recent studies of the shock wave that stands in the solar wind in front of the planet Saturn (Saturn's bow shock), based on Cassini spacecraft observations. This review represents a new direction of shock physics research, with the potential to bridge the gap between Solar System and astrophysical shocks. These studies have confirmed that Saturn's bow shock is one of the strongest shocks in the Solar System, and a recent discovery indicates that electron acceleration at high-Mach numbers may occur irrespective of the upstream magnetic field geometry. This is important because astrophysical shocks can often only be studied remotely via emissions associated with accelerated electrons. We discuss possible future directions of this emerging sub-field of collisionless space plasma shock physics. C1 [Masters, A.; Stawarz, L.; Fujimoto, M.; Hasegawa, H.] Japan Aerosp Explorat Agcy, Inst Space & Astronaut Sci, Chuo Ku, Sagamihara, Kanagawa 2525210, Japan. [Stawarz, L.] Jagiellonian Univ, Astron Observ, PL-30244 Krakow, Poland. [Fujimoto, M.] Tokyo Inst Technol, Earth Life Sci Inst, Meguro Ku, Tokyo 1528551, Japan. [Schwartz, S. J.; Dougherty, M. K.] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, Space & Atmospher Phys Grp, London SW7 2AZ, England. [Sergis, N.] Acad Athens, Off Space Res & Technol, Athens 11527, Greece. [Thomsen, M. F.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Retino, A.; Canu, P.] CNRS, Lab Phys Plasmas, Observ St Maur, F-94107 St Maur Des Fosses, France. [Zieger, B.] Boston Univ, Ctr Space Phys, Boston, MA 02215 USA. [Lewis, G. R.; Coates, A. J.] Univ Coll London, Mullard Space Sci Lab, Dept Space & Climate Phys, Dorking RH5 6NT, Surrey, England. [Lewis, G. R.; Coates, A. J.] UCL Birkbeck, Ctr Planetary Sci, London WC1E 6BT, England. RP Masters, A (reprint author), Japan Aerosp Explorat Agcy, Inst Space & Astronaut Sci, Chuo Ku, 3-1-1 Yoshinodai, Sagamihara, Kanagawa 2525210, Japan. EM a.masters@stp.isas.jaxa.jp RI Hasegawa, Hiroshi/A-1192-2007; Zieger, Bertalan/H-3616-2014; Sergis, Nick/A-9881-2015; Coates, Andrew/C-2396-2008 OI Hasegawa, Hiroshi/0000-0002-1172-021X; Coates, Andrew/0000-0002-6185-3125 NR 40 TC 2 Z9 2 U1 0 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 124035 DI 10.1088/0741-3335/55/12/124035 PN 1-2 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400037 ER PT J AU Tobias, BJ Austin, ME Classen, IGJ Domier, CW Luhmann, NC Park, JK Paz-Soldan, C Turnbull, AD Yu, L AF Tobias, B. J. Austin, M. E. Classen, I. G. J. Domier, C. W. Luhmann, N. C., Jr. Park, J-K Paz-Soldan, C. Turnbull, A. D. Yu, L. CA DIII-D Team TI Non-axisymmetric magneto-hydrodynamic equilibrium in the presence of internal magnetic islands and external magnetic perturbation coils SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article AB Non-axisymmetric equilibria arise in DIII-D discharges that are subjected to magnetic perturbation by 3D magnetic coils. But, 3D shaping of the entire plasma, including the boundary, also occurs in the rotating fluid frame of saturated internal magnetic islands (Tobias et al 2013 Plasma Phys. Control. Fusion 55 095006). This is advantageous since internal islands and kink responses that rotate near the fluid velocity of the plasma are easily diagnosed, while static perturbations in the laboratory frame are not. The helicity of the perturbed shape is the same in both rotational frames of reference, making one mode a diagnostic proxy for the other and allowing internal modes to be used as a source of data for comparison to models typically applied to understanding the effect of static perturbations. Discrepancies with ideal magneto-hydrodynamic equilibrium obtained by the IPEC (Park et al 2007 Phys. Plasmas 14 052110) method brings attention to the treatment of plasma displacements near rational surfaces and their relationship to the accessibility of equilibrium states. C1 [Tobias, B. J.; Park, J-K] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Austin, M. E.] Univ Texas Austin, Dept Phys, IFS, Austin, TX 78712 USA. [Classen, I. G. J.] Dutch Inst Fundamental Energy Res DIFFER, Rijnhuizen, Netherlands. [Domier, C. W.; Luhmann, N. C., Jr.; Yu, L.] Univ Calif Davis, Dept Elect & Comp Engn, Davis Mm Wave Res Ctr DMRC, Davis, CA 95616 USA. [Paz-Soldan, C.] Oak Ridge Inst Sci Educ, Oak Ridge, TN 37831 USA. [Turnbull, A. D.] Gen Atom Co, San Diego, CA 92186 USA. RP Tobias, BJ (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. FU US Department of Energy [DE-AC02-09CH11466, DE-FG03-97ER54415, DE-FG02-99ER54531, DE-FC02-04ER54698, DE-FG02-95ER54309] FX This work is supported in part by the US Department of Energy under DE-AC02-09CH11466, DE-FG03-97ER54415, DE-FG02-99ER54531, DE-FC02-04ER54698, and DE-FG02-95ER54309. NR 20 TC 4 Z9 4 U1 0 U2 6 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 125009 DI 10.1088/0741-3335/55/12/125009 PN 1-2 PG 5 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400056 ER PT J AU Welander, AS Kolemen, E La Haye, RJ Eidietis, NW Humphreys, DA Lohr, J Noraky, S Penaflor, BG Prater, R Turco, F AF Welander, A. S. Kolemen, E. La Haye, R. J. Eidietis, N. W. Humphreys, D. A. Lohr, J. Noraky, S. Penaflor, B. G. Prater, R. Turco, F. TI Advanced control of neoclassical tearing modes in DIII-D with real-time steering of the electron cyclotron current drive SO PLASMA PHYSICS AND CONTROLLED FUSION LA English DT Article; Proceedings Paper CT 40th Conference of the European-Physical-Society on Plasma Physics CY JUL 01-05, 2013 CL VTT Tech Res Ctr Finland, Espoo, FINLAND SP European Phys Soc HO VTT Tech Res Ctr Finland ID WAVES; BEAM AB The system for controlling neoclassical tearing modes (NTMs) in DIII-D now catches the NTM the moment it becomes unstable by turning on the stabilizing electron cyclotron current drive (ECCD) and promptly bringing it back to stable before it has grown to a large size. Between NTMs, the ECCD can be turned off to save power, which will improve the fusion gain, Q, when used in ITER. This technique, named 'catch and subdue' (C&S), has been made possible by several advancements over the years at DIII-D. Firstly, ECCD must be very accurately aligned to the NTM; this is achieved by algorithms that probe how the NTM responds to changes in the alignment. Secondly, the alignment must be maintained even when the NTM is gone so that the ECCD will immediately stabilize when turned on in response to a new NTM. This is made possible by real-time equilibrium reconstructions that include measurements of the motional Stark effect and by a refraction estimator. Thirdly, real-time steerable mirrors are now fast and accurate actuators for the alignment adjustments. Fourthly, early NTM detection is made possible by a real-time mode analysis that filters noise to minimize false positives. These various control elements will be described and followed by a discussion of the further development needed for NTM control on ITER. C1 [Welander, A. S.; La Haye, R. J.; Eidietis, N. W.; Humphreys, D. A.; Lohr, J.; Noraky, S.; Penaflor, B. G.; Prater, R.] Gen Atom Co, San Diego, CA 92186 USA. [Kolemen, E.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Turco, F.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. RP Welander, AS (reprint author), Gen Atom Co, POB 85608, San Diego, CA 92186 USA. EM welander@fusion.gat.com NR 16 TC 4 Z9 4 U1 1 U2 7 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0741-3335 EI 1361-6587 J9 PLASMA PHYS CONTR F JI Plasma Phys. Control. Fusion PD DEC PY 2013 VL 55 IS 12 AR 124033 DI 10.1088/0741-3335/55/12/124033 PN 1-2 PG 6 WC Physics, Fluids & Plasmas SC Physics GA 263YR UT WOS:000327844400035 ER PT J AU Koch, FPV Rivnay, J Foster, S Muller, C Downing, JM Buchaca-Domingo, E Westacott, P Yu, LY Yuan, MJ Baklar, M Fei, ZP Luscombe, C McLachlan, MA Heeney, M Rumbles, G Silva, C Salleo, A Nelson, J Smith, P Stingelin, N AF Koch, Felix Peter Vinzenz Rivnay, Jonathan Foster, Sam Mueller, Christian Downing, Jonathan M. Buchaca-Domingo, Ester Westacott, Paul Yu, Liyang Yuan, Mingjian Baklar, Mohammed Fei, Zhuping Luscombe, Christine McLachlan, Martyn A. Heeney, Martin Rumbles, Garry Silva, Carlos Salleo, Alberto Nelson, Jenny Smith, Paul Stingelin, Natalie TI The impact of molecular weight on microstructure and charge transport in semicrystalline polymer Semiconductors poly(3-hexylthiophene), a model study SO PROGRESS IN POLYMER SCIENCE LA English DT Review DE Poly(3-hexylthiophene); Molecular weight; Chain-extended crystals; Semicrystalline; Charge transport ID FIELD-EFFECT TRANSISTORS; THIN-FILM TRANSISTORS; REGIOREGULAR POLY(3-HEXYLTHIOPHENE); EFFECT MOBILITY; ORGANIC SEMICONDUCTORS; CHAIN CRYSTALS; SOLAR-CELLS; MORPHOLOGY; CRYSTALLIZATION; POLYETHYLENE AB Electronic properties of organic semiconductors are often critically dependent upon their ability to order from the molecular level to the macro-scale, as is true for many other materials attributes of macromolecular matter such as mechanical characteristics. Therefore, understanding of the molecular assembly process and the resulting solid-state short- and long-range order is critical to further advance the field of organic electronics. Here, we will discuss the structure development as a function of molecular weight in thin films of a model conjugated polymer, poly(3-hexylthiophene) (P3HT), when processed from solution and the melt. While focus is on the microstructural manipulation and characterization, we also treat the influence of molecular arrangement and order on electronic processes such as charge transport and show, based on classical polymer science arguments, how accounting for the structural complexity of polymers can provide a basis for establishing relevant processing/structure/property-interrelationships to explain some of their electronic features. Such relationships can assist with the design of new materials and definition of processing protocols that account for the molecular length, chain rigidity and propensity to order of a given system. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Koch, Felix Peter Vinzenz; Mueller, Christian; Smith, Paul] ETH, Dept Mat, Zurich, Switzerland. [Rivnay, Jonathan; Salleo, Alberto] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Foster, Sam; Silva, Carlos; Nelson, Jenny] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2AZ, England. [Foster, Sam; Downing, Jonathan M.; Buchaca-Domingo, Ester; Westacott, Paul; Yu, Liyang; Baklar, Mohammed; Fei, Zhuping; McLachlan, Martyn A.; Heeney, Martin; Silva, Carlos; Nelson, Jenny; Smith, Paul; Stingelin, Natalie] Univ London Imperial Coll Sci Technol & Med, Ctr Plast Elect, London SW7 2AZ, England. [Mueller, Christian] Chalmers, Dept Chem & Biol Engn, Gothenburg, Sweden. [Downing, Jonathan M.; Buchaca-Domingo, Ester; Westacott, Paul; Yu, Liyang; Baklar, Mohammed; McLachlan, Martyn A.; Stingelin, Natalie] Univ London Imperial Coll Sci Technol & Med, Dept Mat, London SW7 2AZ, England. [Yuan, Mingjian; Luscombe, Christine] Univ Washington, Dept Mat Sci & Engn, Seattle, WA 98195 USA. [Fei, Zhuping; Heeney, Martin] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England. [Luscombe, Christine] Univ Washington, Mol Engn & Sci Inst, Seattle, WA 98195 USA. [Rumbles, Garry] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO USA. [Rumbles, Garry] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA. [Silva, Carlos] Univ Montreal, Dept Phys, Montreal, PQ H3C 3J7, Canada. RP Stingelin, N (reprint author), Univ London Imperial Coll Sci Technol & Med, Ctr Plast Elect, London SW7 2AZ, England. EM natalie.stingelin@imperial.ac.uk RI Silva, Carlos/B-5153-2010; Yuan, Mingjian/H-6468-2011; Rumbles, Garry/A-3045-2014; Muller, Christian/C-4538-2014; Heeney, Martin/O-1916-2013; Yu, Liyang/D-9495-2015; Stingelin, Natalie/D-6745-2016; OI Fei, Zhuping/0000-0002-2160-9136; Silva, Carlos/0000-0002-3969-5271; Rumbles, Garry/0000-0003-0776-1462; Muller, Christian/0000-0001-7859-7909; Heeney, Martin/0000-0001-6879-5020; Yu, Liyang/0000-0002-1203-2996; Stingelin, Natalie/0000-0002-1414-4545; McLachlan, Martyn/0000-0003-3136-1661; Luscombe, Christine/0000-0001-7456-1343 FU UK's Engineering and Physical Sciences Research Council [EP/G060738/1, EP/F061757/1]; Dutch Polymer Institute (LATFE Programme); ACS Petroleum Fund (New Directions Proposal); National Science Foundation (NSF); European Research Council (ERC) [279587]; National Science Foundation (NSF) [DMR 0747489]; Laboratory Directed Research and Development (LDRD) Programme at the National Renewable Energy Laboratory FX We are very grateful to the UK's Engineering and Physical Sciences Research Council (EP/G060738/1 and EP/F061757/1) the Dutch Polymer Institute (LATFE Programme) and the ACS Petroleum Fund (New Directions Proposal) for financial support. Portions of this research were carried out at the Stanford Synchrotron Radiation Lightsource, a national user facility operated by Stanford University on behalf of the U.S. Department of Energy, Office of Basic Energy Sciences. J.R. gratefully acknowledges support from the National Science Foundation (NSF) in the form of a Graduate Research Fellowship. NS is furthermore supported by a European Research Council (ERC) Starting Independent Researcher Fellowship under the grant agreement No. 279587. M.Y. and C.K.L. acknowledge the National Science Foundation (NSF CAREER Award DMR 0747489). G.R. acknowledges support from the Laboratory Directed Research and Development (LDRD) Programme at the National Renewable Energy Laboratory. NR 53 TC 51 Z9 51 U1 10 U2 164 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0079-6700 J9 PROG POLYM SCI JI Prog. Polym. Sci. PD DEC PY 2013 VL 38 IS 12 SI SI BP 1978 EP 1989 DI 10.1016/j.progpolymsci.2013.07.009 PG 12 WC Polymer Science SC Polymer Science GA 263JA UT WOS:000327803700009 ER PT J AU Richmond, MC Perkins, WA Scheibe, TD Lambert, A Wood, BD AF Richmond, Marshall C. Perkins, William A. Scheibe, Timothy D. Lambert, Adam Wood, Brian D. TI Flow and axial dispersion in a sinusoidal-walled tube: Effects of inertial and unsteady flows SO ADVANCES IN WATER RESOURCES LA English DT Article DE Dispersion; Volume averaging; Skewness; CFD; Pore-scale ID LARGE-EDDY SIMULATION; CIRCULAR-CYLINDER; POROUS-MEDIA; REYNOLDS NUMBERS; GLOBAL ARRAYS; HEAT-TRANSFER; PACKED-BEDS; PERFORMANCE; EQUATIONS; SCHEMES AB In this work, we consider a sinusoidal-walled tube (a three-dimensional tube with sinusoidally-varying diameter) as a simplified conceptualization of flow in porous media. Direct numerical simulation using computational fluid dynamics (CFD) methods was used to compute velocity fields by solving the Navier-Stokes equations, and also to numerically solve the volume averaging closure problem, for a range of Reynolds numbers (Re) spanning the low-Re to inertial flow regimes, including one simulation at Re = 449 for which unsteady flow was observed. The longitudinal dispersion observed for the flow was computed using a random walk particle tracking method, and this was compared to the longitudinal dispersion predicted from a volume-averaged macroscopic mass balance using the method of volume averaging; the results of the two methods were consistent. Our results are compared to experimental measurements of dispersion in porous media and to previous theoretical results for both the low-Re, Stokes flow regime and for values of Re representing the steady inertial regime. In the steady inertial regime, a power-law increase in the effective longitudinal dispersion (D-L) with Re was found, and this is consistent with previous results. This rapid rate of increase is caused by trapping of solute in expansions due to flow separation (eddies). One unsteady (but non-turbulent) flow case (Re = 449) was also examined. For this case, the rate of increase of D-L with Re was smaller than that observed at lower Re. Velocity fluctuations in this regime lead to increased rates of solute mass transfer between the core flow and separated flow regions, thus diminishing the amount of tailing caused by solute trapping in eddies and thereby reducing longitudinal dispersion. The observed tailing was further explored through analysis of concentration skewness (third moment) and its assymptotic convergence to conventional advection-dispersion behavior (skewness = 0). The method of volume averaging was applied to develop a skewness model, and demonstrated that the skewness decreases as a function of inverse square root of time. Our particle tracking simulation results were shown to conform to this theoretical result in most of the cases considered. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Richmond, Marshall C.; Perkins, William A.; Scheibe, Timothy D.] Pacific NW Natl Lab, Hydrol Grp, Richland, WA 99352 USA. [Lambert, Adam; Wood, Brian D.] Oregon State Univ, Sch Chem Biol & Environm Engn, Corvallis, OR 97331 USA. RP Scheibe, TD (reprint author), Pacific NW Natl Lab, Hydrol Grp, Richland, WA 99352 USA. EM tim.scheibe@pnnl.gov RI Scheibe, Timothy/A-8788-2008; Richmond, Marshall/D-3915-2013; OI Scheibe, Timothy/0000-0002-8864-5772; Richmond, Marshall/0000-0003-0111-1485; Wood, Brian/0000-0003-3152-7852 FU U.S. Department of Energy, Office of Science, Biological and Environmental Research (BER) Division; DOE Office of Science [DE-AC02-05CH11231]; DOE by Battelle Memorial Institute [DE-AC06-76RLO 1830] FX This research was supported by the U.S. Department of Energy, Office of Science, Biological and Environmental Research (BER) Division through the Subsurface Biogeochemical Research (SBR) Science Focus Area (SFA) at Pacific Northwest National Laboratory (PNNL).; Computations described here were performed using computational facilities of the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by DOE-BER and located at PNNL, and computational facilities of the National Energy Research Supercomputing Center, which is supported by the DOE Office of Science under Contract No. DE-AC02-05CH11231.; PNNL is operated for the DOE by Battelle Memorial Institute under Contract No. DE-AC06-76RLO 1830. NR 62 TC 10 Z9 10 U1 0 U2 26 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 DEC PY 2013 VL 62 BP 215 EP 226 DI 10.1016/j.advwatres.2013.06.014 PN B PG 12 WC Water Resources SC Water Resources GA 259QC UT WOS:000327540400004 ER PT J AU Bandara, UC Tartakovsky, AM Oostrom, M Palmer, BJ Grate, J Zhang, C AF Bandara, U. C. Tartakovsky, A. M. Oostrom, M. Palmer, B. J. Grate, J. Zhang, C. TI Smoothed particle hydrodynamics pore-scale simulations of unstable immiscible flow in porous media SO ADVANCES IN WATER RESOURCES LA English DT Article DE Pore-scale model; Porous media flow displacement; Smoothed particle hydrodynamics; Viscous fingering; Capillary fingering ID PRESSURE-SATURATION RELATIONSHIP; CAPILLARY; DISPLACEMENT; FLUID; FORCES; PERCOLATION; MODEL AB We have conducted a series of high-resolution numerical experiments using the Pair-Wise Force Smoothed Particle Hydrodynamics (PF-SPH) multiphase flow model. First, we derived analytical expressions relating parameters in the PF-SPH model to the surface tension and static contact angle. Next, we used the model to study viscous fingering, capillary fingering, and stable displacement of immiscible fluids in porous media for a wide range of capillary numbers and viscosity ratios. We demonstrated that the steady state saturation profiles and the boundaries of viscous fingering, capillary fingering, and stable displacement regions compare favorably with micromodel laboratory experimental results. For a displacing fluid with low viscosity, we observed that the displacement pattern changes from viscous fingering to stable displacement with increasing injection rate. When a high viscosity fluid is injected, transition behavior from capillary fingering to stable displacement occurred as the flow rate was increased. These observations are also in agreement with the results of the micromodel laboratory experiments. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Bandara, U. C.; Tartakovsky, A. M.; Oostrom, M.; Palmer, B. J.; Grate, J.; Zhang, C.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Tartakovsky, A. M.] Univ S Florida, Tampa, FL USA. [Bandara, U. C.] South Florida Water Management Dist, W Palm Beach, FL USA. RP Tartakovsky, AM (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM alexandre.tartakovsky@pnnl.gov RI Zhang, Changyong/A-8012-2013 FU Pacific Northwest National Laboratory (PNNL)'s Carbon Sequestration Initiative under its Laboratory Directed Research and Development Program; Chinese Academy of Science; PNNL; National Energy Technology Laboratory; Advanced Scientific Computational Research Program of the US Department of Energy (DOE); DOEs Office of Biological and Environmental Research at PNNL FX This research is mainly supported by the Pacific Northwest National Laboratory (PNNL)'s Carbon Sequestration Initiative under its Laboratory Directed Research and Development Program and in part by a collaborative project between the Chinese Academy of Science, PNNL and the National Energy Technology Laboratory. A. Tartakovsky was supported by the Advanced Scientific Computational Research Program of the US Department of Energy (DOE). The computations reported here were performed at the National Energy Research Scientific Computing Center (NERSC) of the Lawrence Berkeley National Laboratory and the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOEs Office of Biological and Environmental Research at PNNL. NR 32 TC 15 Z9 15 U1 0 U2 34 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 DEC PY 2013 VL 62 BP 356 EP 369 DI 10.1016/j.advwatres.2013.09.014 PN C PG 14 WC Water Resources SC Water Resources GA 259QE UT WOS:000327540600002 ER PT J AU Smith, MM Sholokhova, Y Hao, Y Carroll, SA AF Smith, Megan M. Sholokhova, Yelena Hao, Yue Carroll, Susan A. TI CO2-induced dissolution of low permeability carbonates. Part I: Characterization and experiments SO ADVANCES IN WATER RESOURCES LA English DT Article DE Carbonate permeability; Carbon sequestration; Enhanced oil recovery; Carbonate dissolution; Microtomography ID FLUID-ROCK INTERACTION; REACTIVE TRANSPORT; POROUS-MEDIUM; CHEMICAL DISSOLUTION; WORMHOLE FORMATION; AQUEOUS-SOLUTIONS; PORE-SCALE; POROSITY; MODEL; FLOW AB The effect of elevated dissolved CO2 concentrations on compositionally and structurally distinct carbonate sample cores from the Weyburn-Midale CO2-enhanced oil recovery and storage site (Canada) was measured from analysis of 3-D sample characterization and fluid chemistry data from core-flood experiments. Experimental conditions (60 degrees C; 24.8 MPa confining pressure) and brine composition were chosen to mimic in situ reservoir conditions. Mineralogy and pore space distributions within the eight individual cores were characterized with X-ray computed microtomography and scanning electron microscopy both before and after exposure to brine with 0.5 <= pCO(2) <= 3 MPa, while solution chemistry and differential fluid pressures were monitored during experiments. Our experimental study aimed to quantify the relationship between fluid flow, heterogeneity, and reaction specific to carbon storage at the Weyburn-Midale field by integrating characterization imaging, pressure data, and solution chemistry. Through the use of non-invasive microtomographic imaging, a variety of dissolution behaviors were observed, with variable effects on the evolution of solution chemistry and permeability as a result of heterogeneity within these two relatively low permeability carbonate samples. Similar-sized, evenly distributed pores, and steadily advancing dissolution fronts suggested that uniform flow velocities were maintained throughout the duration of the higher permeability "Marly" dolostone core experiments. The development of unstable dissolution fronts and fast pathways occurred in the "Vuggy" sample experiments when fluid velocities varied widely within the sample (as a result of increased pore structure heterogeneity). The overall effect of fast pathway development was to increase bulk permeability values by several orders of magnitude, allowing CO2-acidified fluids to travel through the cores largely unmodified by carbonate mineral reaction, as indicated by a lack of change in later-time solution pH levels at the core outlet. Given the impact of heterogeneity within low permeability cores, effort should be taken to incorporate smaller-scale heterogeneity into predictive models and such an averaging approach (utilizing the data and observations discussed here) is the topic of our companion manuscript (see Hao et al., 2013). Solution chemistry results indicated that steady-state carbonate mass transfer conditions were attained in the Marly dolostone experiments and during the earlier (pre-pressure breakthrough) portions of the Vuggy limestone experiments. Steady-state calcium and magnesium concentrations coincided with outlet solutions that were calculated to be at or very near to equilibrium with respect to both calcite and dolomite, relative to available thermodynamic data and considering experimental data scatter. Carbonate mass transfer data were evaluated against a variety of proposed carbonate dissolution mechanisms, including both pH-and pCO(2)-dependent expressions as well as a simplified pH-independent formulation. Based on this analysis, the calcite reaction rate coefficient was estimated to be similar to 17 times faster than that for dolomite dissolution under our experimental conditions. This ratio is consistent with the use of rate equations that depend on carbonate mineral saturation without specifying additional dependence on solution pH or CO2 levels, and may be a result of the narrow experimental pH range. In addition, solution chemistry data were combined with time-dependent pressure data to constrain the exponent in a power-law expression describing the relationship between evolving porosity and permeability within the Vuggy limestones. This relationship as well as proposed carbonate kinetic expressions are further evaluated in our companion paper (see Hao et al., 2013). (C) 2013 Elsevier Ltd. All rights reserved. C1 [Smith, Megan M.; Sholokhova, Yelena; Hao, Yue; Carroll, Susan A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Smith, MM (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave,L-231, Livermore, CA 94550 USA. EM megan@llnl.gov; hao1@llnl.gov; carroll6@llnl.gov FU US Department of Energy by Lawrence Livermore National Laboratory [DE-AC5207NA27344]; Petroleum Technology Research Centre (PTRC); IEA GHG Weyburn CO2 Monitoring and Storage Project; United States Department of Energy, Office of Fossil Energy, Carbon Sequestration Program; U.S. Department of Energy [DE-AC02-05CH11231] FX This work performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC5207NA27344. Funding for this work was provided by the Petroleum Technology Research Centre (PTRC), IEA GHG Weyburn CO2 Monitoring and Storage Project, and by the United States Department of Energy, Office of Fossil Energy, Carbon Sequestration Program. The authors would like to thank Gavin Jensen and Richard Wood (Saskatchewan Geological Survey) for providing core samples. We also acknowledge the valuable expertise of LLNL personnel Victoria Diaz and Rachel Lindvall (ICP-MS analyses); Rick Kemptner (core-flood reactor fabrication); Dave Ruddle (sample preparation); and Sharon Torres (SEM data acquisition). Pre-reaction tomography data were collected on the ID-19 beamline at the European Synchotron Radiation Facility, Grenoble, France, and we thank Paul Tafforeau for his assistance. The Advanced Light Source is supported by the Director, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract N. DE-AC02-05CH11231, and we thank Dula Parkinson and Alastair MacDowell (ALS, LBNL) for their help with post-reaction data acquisition and reconstruction on the 8.3.2 beamline. LLNL-JRNL-608696. NR 44 TC 38 Z9 38 U1 8 U2 54 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 DEC PY 2013 VL 62 BP 370 EP 387 DI 10.1016/j.advwatres.2013.09.008 PN C PG 18 WC Water Resources SC Water Resources GA 259QE UT WOS:000327540600003 ER PT J AU Hao, Y Smith, M Sholokhova, Y Carroll, S AF Hao, Yue Smith, Megan Sholokhova, Yelena Carroll, Susan TI CO2-induced dissolution of low permeability carbonates. Part II: Numerical modeling of experiments SO ADVANCES IN WATER RESOURCES LA English DT Article DE Enhanced oil recovery; CO2 sequestration and storage; Carbonate dissolution; Core flood experiment; Numerical simulation; Reactive-transport model ID GEOCHEMICAL SELF-ORGANIZATION; POROUS-MEDIA DISSOLUTION; FLUID-ROCK INTERACTION; CORE-SCALE DESCRIPTION; WORMHOLE FORMATION; PORE-SCALE; REACTIVE DISSOLUTION; CHEMICAL DISSOLUTION; HETEROGENEOUS MEDIA; ACID INJECTION AB We used the 3D continuum-scale reactive transport models to simulate eight core flood experiments for two different carbonate rocks. In these experiments the core samples were reacted with brines equilibrated with pCO(2) = 3, 2, 1, 0.5 MPa (Smith et al., 2013 [27]). The carbonate rocks were from specific Marly dolostone and Vuggy limestone flow units at the IEAGHG Weyburn-Midale CO2 Monitoring and Storage Project in south-eastern Saskatchewan, Canada. Initial model porosity, permeability, mineral, and surface area distributions were constructed from micro tomography and microscopy characterization data. We constrained model reaction kinetics and porosity-permeability equations with the experimental data. The experimental data included time-dependent solution chemistry and differential pressure measured across the core, and the initial and final pore space and mineral distribution. Calibration of the model with the experimental data allowed investigation of effects of carbonate reactivity, flow velocity, effective permeability, and time on the development and consequences of stable and unstable dissolution fronts. The continuum scale model captured the evolution of distinct dissolution fronts that developed as a consequence of carbonate mineral dissolution and pore scale transport properties. The results show that initial heterogeneity and porosity contrast control the development of the dissolution fronts in these highly reactive systems. This finding is consistent with linear stability analysis and the known positive feedback between mineral dissolution and fluid flow in carbonate formations. Differences in the carbonate kinetic drivers resulting from the range of pCO2 used in the experiments and the different proportions of more reactive calcite and less reactive dolomite contributed to the development of new pore space, but not to the type of dissolution fronts observed for the two different rock types. The development of the dissolution front was much more dependent on the physical heterogeneity of the carbonate rock. The observed stable dissolution fronts with small but visible dissolution fingers were a consequence of the clustering of a small percentage of larger pores in an otherwise homogeneous Marly dolostone. The observed wormholes in the heterogeneous Vuggy limestone initiated and developed in areas of greater porosity and permeability contrast, following pre-existing preferential flow paths. Model calibration of core flood experiments is one way to specifically constrain parameter input used for specific sites for larger scale simulations. Calibration of the governing rate equations and constants for Vuggy limestones showed that dissolution rate constants reasonably agree with published values. However the calcite dissolution rate constants fitted to the Marly dolostone experiments are much lower than those suggested by literature. The differences in fitted calcite rate constants between the two rock types reflect uncertainty associated with measured reactive surface area and appropriately scaling heterogeneous distribution of less abundant reactive minerals. Calibration of the power-law based porosity-permeability equations was sensitive to the overall heterogeneity of the cores. Stable dissolution fronts of the more homogeneous Marly dolostone could be fit with the exponent n = 3 consistent with the traditional Kozeny-Carman equation developed for porous sandstones. More impermeable and heterogeneous cores required larger n values (n = 6-8). (C) 2013 Elsevier Ltd. All rights reserved. C1 [Hao, Yue; Smith, Megan; Sholokhova, Yelena; Carroll, Susan] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Hao, Y (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM hao1@llnl.gov FU US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Petroleum Technology Research Centre (PTRC); IEA GHG Weyburn CO2 Monitoring and Storage Project; US DOE, Office of Fossil Energy, Carbon Sequestration Program FX This work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Funding for this work was provided by the Petroleum Technology Research Centre (PTRC), IEA GHG Weyburn CO2 Monitoring and Storage Project and the US DOE, Office of Fossil Energy, Carbon Sequestration Program. The authors would like to thank the editor and anonymous reviewers for their constructive comments and suggestions. NR 75 TC 25 Z9 25 U1 9 U2 50 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 DEC PY 2013 VL 62 BP 388 EP 408 DI 10.1016/j.advwatres.2013.09.009 PN C PG 21 WC Water Resources SC Water Resources GA 259QE UT WOS:000327540600004 ER PT J AU Saaltink, MW Vilarrasa, V De Gaspari, F Silva, O Carrera, J Rotting, TS AF Saaltink, Maarten W. Vilarrasa, Victor De Gaspari, Francesca Silva, Orlando Carrera, Jesus Roetting, Tobias S. TI A method for incorporating equilibrium chemical reactions into multiphase flow models for CO2 storage SO ADVANCES IN WATER RESOURCES LA English DT Article DE CO2 sequestration; Multiphase flow; Density dependent flow; Reactive transport; Numerical models ID WATER MIXING ZONE; POROUS-MEDIA; SALINE MEDIA; GEOLOGICAL SEQUESTRATION; MINERAL SEQUESTRATION; TRANSPORT PROBLEMS; FORMULATION; SIMULATION; INJECTION; AQUIFERS AB CO2 injection and storage in deep saline aquifers involves many coupled processes, including multiphase flow, heat and mass transport, rock deformation and mineral precipitation and dissolution. Coupling is especially critical in carbonate aquifers, where minerals will tend to dissolve in response to the dissolution of CO2 into the brine. The resulting neutralization will drive further dissolution of both CO2 and calcite. This suggests that large cavities may be formed and that proper simulation may require full coupling of reactive transport and multiphase flow. We show that solving the latter may suffice whenever two requirements are met: (1) all reactions can be assumed to occur in equilibrium and (2) the chemical system can be calculated as a function of the state variables of the multiphase flow model (i.e., liquid and gas pressure, and temperature). We redefine the components of multiphase flow codes (traditionally, water and CO2), so that they are conservative for all reactions of the chemical system. This requires modifying the traditional constitutive relationships of the multiphase flow codes, but yields the concentrations of all species and all reaction rates by simply performing speciation and mass balance calculations at the end of each time step. We applied this method to the H2O-CO2-Na-Cl-CaCO3 system, so as to model CO2 injection into a carbonate aquifer containing brine. Results were very similar to those obtained with traditional formulations, which implies that full coupling of reactive transport and multi-phase flow is not really needed for this kind of systems, but the resulting simplifications may make it advisable even for cases where the above requirements are not met. Regarding the behavior of carbonate rocks, we find that porosity development near the injection well is small because of the low solubility of calcite. Moreover, dissolution concentrates at the front of the advancing CO2 plume because the brine below the plume tends to reach high CO2 concentrations quite rapidly. We conclude that carbonate dissolution needs not to be feared. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Saaltink, Maarten W.; Vilarrasa, Victor; De Gaspari, Francesca; Roetting, Tobias S.] Tech Univ Catalonia, Dept Geotech Engn & Geosci, GHS, UPC BarcelonaTech, Barcelona, Spain. [Vilarrasa, Victor; De Gaspari, Francesca; Carrera, Jesus; Roetting, Tobias S.] CSIC, Inst Environm Assessment & Water Res IDAEA, Barcelona, Spain. [Vilarrasa, Victor] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Silva, Orlando] Amphos 21 Consulting SL, Dept Soils & Groundwater, Barcelona, Spain. RP Saaltink, MW (reprint author), Tech Univ Catalonia, Dept Geotech Engn & Geosci, GHS, UPC BarcelonaTech, Barcelona, Spain. EM maarten.saaltink@upc.edu RI Vilarrasa, Victor/A-1700-2016; OI Vilarrasa, Victor/0000-0003-1169-4469; Saaltink, Maarten W./0000-0003-0553-4573 FU European Commission [227286, 282900]; Instituto para la Diversificacion y Ahorro de la Energia (IDAE, Spanish Government); European Union through "European Energy Programme for Recovery"; European Union through Compostilla project [OXYCFB300] FX This work was supported by the European Commission through the MUSTANG and the PANACEA projects (Seventh Framework Programme FP7/2007-2013 under Grant agreements nos. 227286 and 282900, respectively). We also want to acknowledge the financial support received from Instituto para la Diversificacion y Ahorro de la Energia (IDAE, Spanish Government) and by the European Union through the "European Energy Programme for Recovery" and the Compostilla OXYCFB300 project. NR 54 TC 16 Z9 16 U1 1 U2 28 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 DEC PY 2013 VL 62 BP 431 EP 441 DI 10.1016/j.advwatres.2013.09.013 PN C PG 11 WC Water Resources SC Water Resources GA 259QE UT WOS:000327540600006 ER PT J AU Pool, M Carrera, J Vilarrasa, V Silva, O Ayora, C AF Pool, Maria Carrera, Jesus Vilarrasa, Victor Silva, Orlando Ayora, Carlos TI Dynamics and design of systems for geological storage of dissolved CO2 SO ADVANCES IN WATER RESOURCES LA English DT Article DE CO2 sequestration; CO2-saturated brine; CO2 dissolution; Variable density flow simulations ID DEEP SALINE AQUIFERS; PRESSURE MANAGEMENT; BRINE EXTRACTION; CO2-H2O MIXTURES; POROUS-MEDIA; SEQUESTRATION; INJECTION; LEAKAGE; DISSOLUTION; SIMULATION AB The standard approach for geologic storage of CO2 consists of injecting it as a supercritical CO2 phase. This approach places stringent requirements on the caprock, which must display: (1) high entry pressure to prevent the buoyancy driven upwards escape of CO2; (2) low permeability to minimize the upwards flux of brine displaced by the CO2; and (3) high strength to ensure that pressure build up does not cause caprock failure. We propose an alternative approach for cases when the above requirements are not met. The approach consists of extracting brine from the storage formation and then re-injecting it so that it mixes with CO2 at depth in the injection well. Mixing at depth reduces the pressure required for brine and CO2 at the surface. This CO2-saturated brine will sink to the aquifer bottom because it is denser than resident brine, which eliminates the risk of buoyant escape of CO2. The method is particularly favorable when the aquifer dips, because CO2-saturated brine will tend to flow downslope. We perform two- and three-dimensional numerical simulations to study how far upslope the extraction well needs to be located to ensure a very long operation without CO2 ever breaking through. Several sets of simulations were carried out to evaluate the effect of slope, temperature, pressure and CO2 concentration, which is significantly reduced if flue gas (i.e., without capture) is mixed with the brine. We analyze energy requirements to find that the system requires high permeability to be viable, but its performance is improved by taking advantage of the thermal energy of the extracted brine. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Pool, Maria] Flinders Univ S Australia, Natl Ctr Groundwater Res & Training, Fac Sci & Engn, Adelaide, SA, Australia. [Pool, Maria; Carrera, Jesus; Vilarrasa, Victor; Ayora, Carlos] CSIC, Inst Environm Assessment & Water Res IDAEA, GHS, Barcelona, Spain. [Vilarrasa, Victor] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Silva, Orlando] Energy City Fdn CIUDEN, Ponferrada, Spain. [Silva, Orlando] Amphos 21 Consulting SL, Dept Groundwater & Soils, Barcelona, Spain. RP Pool, M (reprint author), Flinders Univ S Australia, Natl Ctr Groundwater Res & Training, Fac Sci & Engn, Adelaide, SA, Australia. EM mpoolr@gmail.com RI ayora, carlos/M-3914-2014; Vilarrasa, Victor/A-1700-2016; OI ayora, carlos/0000-0003-0238-7723; Vilarrasa, Victor/0000-0003-1169-4469; POOL, MARIA/0000-0003-1811-4201 FU Fundacin Ciudad de la Energa (Spanish Government) [ALM/09/018]; European Union through "European Energy Programme for Recovery"; European Union through Compostilla project [OXYCFB300]; European Community [309607, 282900] FX This work has been funded by Fundacin Ciudad de la Energa (Spanish Government) (www.ciuden.es) through the project ALM/09/018 and by the European Union through the "European Energy Programme for Recovery" and the Compostilla OXYCFB300 project. We also want to acknowledge the financial support received from the 'TRUST' (trust-co2.org) and 'PANACEA' (www.pan-acea-co2.org) projects (from the European Community's Seventh Framework Programme FP7/2007-2013 under grant agreements n 309607 and n 282900, respectively). NR 62 TC 8 Z9 8 U1 1 U2 19 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 DEC PY 2013 VL 62 BP 533 EP 542 DI 10.1016/j.advwatres.2013.10.001 PN C PG 10 WC Water Resources SC Water Resources GA 259QE UT WOS:000327540600015 ER PT J AU Jung, YJ Zhou, QL Birkholzer, JT AF Jung, Yoojin Zhou, Quanlin Birkholzer, Jens T. TI Early detection of brine and CO2 leakage through abandoned wells using pressure and surface-deformation monitoring data: Concept and demonstration SO ADVANCES IN WATER RESOURCES LA English DT Article DE Geologic carbon storage; Risk assessment; Early leakage detection; Leakage-induced monitoring data; Joint inversion ID SYNTHETIC-APERTURE RADAR; LAND SUBSIDENCE; SAR INTERFEROMETRY; SALINE FORMATIONS; LAS-VEGAS; STORAGE; SCALE; CALIFORNIA; AQUIFERS; VALLEY AB In this paper, we develop a methodology for early detection of potential CO2 leakage from geological storage formations using pressure and surface-deformation anomalies. The basic idea is based on the fact that leakage-induced pressure signals travel much faster than the migrating CO2; thus such anomalies may be detected early enough for risk management measures taking effect in avoiding substantial CO2 leaks. The early detection methodology involves automatic inversion of anomalous brine leakage signals with efficient forward pressure and surface-deformation modeling tools to estimate the location and permeability of leaky features in the caprock. We conduct a global sensitivity analysis to better understand under which conditions pressure anomalies can be clearly identified as leakage signals, and evaluate signal detectability for a broad parameter range considering different detection limits and levels of data noise. The inverse methodology is then applied to two synthetic examples of idealized two-aquifer-and-one aquitard storage systems, with an injection well and a leaky well, for different monitoring scenarios. In Example 1, only pressure data at the monitoring and injection wells are used for leakage detection. Our results show that the accuracy of leakage detection greatly depends on the level of pressure data noise. In Example 2, joint inversion of pressure and surface-deformation measurements significantly improves the speed of convergence toward the true solution of the leakage parameters and enables early leakage detection. In both examples, successful detection is achieved when two monitoring wells are appropriately placed within up to 4 km from the leaky well. Published by Elsevier Ltd. C1 [Jung, Yoojin; Zhou, Quanlin; Birkholzer, Jens T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Jung, YJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 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 Office of Sequestration, Hydrogen, and Clean Coal Fuels, National Energy Technology Laboratory, of the US Department of Energy [DE-AC02-05CH11231] FX This NRAP-ARRA work was funded by the Assistant Secretary for Fossil Energy, Office of Sequestration, Hydrogen, and Clean Coal Fuels, National Energy Technology Laboratory, of the US Department of Energy, under Contract No. DE-AC02-05CH11231. NR 67 TC 21 Z9 21 U1 0 U2 21 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 DEC PY 2013 VL 62 BP 555 EP 569 DI 10.1016/j.advwatres.2013.06.008 PN C PG 15 WC Water Resources SC Water Resources GA 259QE UT WOS:000327540600017 ER PT J AU Fiorina, C Stauff, NE Franceschini, F Wenner, MT Stanculescu, A Kim, TK Cammi, A Ricotti, ME Hill, RN Taiwo, TA Salvatores, M AF Fiorina, C. Stauff, N. E. Franceschini, F. Wenner, M. T. Stanculescu, A. Kim, T. K. Cammi, A. Ricotti, M. E. Hill, R. N. Taiwo, T. A. Salvatores, M. TI Comparative analysis of thorium and uranium fuel for transuranic recycle in a sodium cooled Fast Reactor SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Fast Reactor; Thorium; Fuel cycle; Safety; Fuel handling ID CYCLES AB The present paper compares the reactor physics and transmutation performance of sodium-cooled Fast Reactors (FRs) for TRansUranic (TRU) burning with thorium (Th) or uranium (U) as fertile materials. The 1000 MWt Toshiba-Westinghouse Advanced Recycling Reactor (ARR) conceptual core has been used as benchmark for the comparison. Both burner and breakeven configurations sustained or started with a TRU supply, and assuming full actinide homogeneous recycle strategy, have been developed. State-of-the-art core physics tools have been employed to establish fuel inventory and reactor physics performances for equilibrium and transition cycles. Results show that Th fosters large improvements in the reactivity coefficients associated with coolant expansion and voiding, which enhances safety margins and, for a burner design, can be traded for maximizing the TRU burning rate. A trade-off of Th compared to U is the significantly larger fuel inventory required to achieve a breakeven design, which entails additional blankets at the detriment of core compactness as well as fuel manufacturing and separation requirements. The gamma field generated by the progeny of U-232 in the U bred from Th challenges fuel handling and manufacturing, but in case of full recycle, the high contents of Am and Cm in the transmutation fuel impose remote fuel operations regardless of the presence of U-232. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Fiorina, C.; Cammi, A.; Ricotti, M. E.] Politecn Milan, I-20156 Milan, Italy. [Stauff, N. E.; Kim, T. K.; Hill, R. N.; Taiwo, T. A.] Argonne Natl Lab, Argonne, IL 60439 USA. [Franceschini, F.; Wenner, M. T.] Westinghouse Elect Co LLC, Pittsburgh, PA USA. [Stanculescu, A.; Salvatores, M.] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Salvatores, M.] CEA Cadarache, DEN Dir, St Paul Les Durance, France. RP Fiorina, C (reprint author), Politecn Milan, Dept Energy, Nucl Engn Div, Via La Masa 34, I-20156 Milan, Italy. EM carlo.fiorina@mail.polimi.it OI Cammi, Antonio/0000-0003-1508-5935; ricotti, marco e./0000-0003-3914-4370 NR 37 TC 8 Z9 8 U1 2 U2 16 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD DEC PY 2013 VL 62 BP 26 EP 39 DI 10.1016/j.anucene.2013.06.001 PG 14 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 254MW UT WOS:000327170800004 ER PT J AU Talamo, A Gohar, Y Sadovich, S Kiyavitskaya, H Bournos, V Fokov, Y Routkovskaya, C AF Talamo, Alberto Gohar, Y. Sadovich, S. Kiyavitskaya, H. Bournos, V. Fokov, Y. Routkovskaya, C. TI Correction factor for the experimental prompt neutron decay constant SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Rossi; Feynman; Ads; YALINA; MCNP; Subcritical ID ROSSI-ALPHA FORMULA; YALINA AB This study introduces a new correction factor to obtain the experimental effective multiplication factor of subcritical assemblies by the point kinetics formulation. The correction factor is defined as the ratio between the MCNP6 prompt neutron decay constant obtained in criticality mode and the one obtained in source mode. The correction factor mainly takes into account the longer neutron lifetime in the reflector region and the effects of the external neutron source. For the YALINA Thermal facility, the comparison between the experimental and computational effective multiplication factors noticeably improves after the application of the correction factor. The accuracy of the MCNP6 computational model of the YALINA Thermal subcritical assembly has been verified by reproducing the neutron count rate, Rossi-alpha, and Feynman-alpha distributions obtained from the experimental data. Published by Elsevier Ltd. C1 [Talamo, Alberto; Gohar, Y.] Argonne Natl Lab, Argonne, IL 60439 USA. [Sadovich, S.; Kiyavitskaya, H.; Bournos, V.; Fokov, Y.; Routkovskaya, C.] Natl Acad Sci Belarus, Joint Inst Power & Nucl Res Sosny, Minsk 220109, Byelarus. RP Talamo, A (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM alby@anl.gov OI talamo, alberto/0000-0001-5685-0483 FU Office of Global Nuclear Material Threat Reduction, U.S. Department of Energy [DE-AC02-06CH11357] FX This work has been supported by the Office of Global Nuclear Material Threat Reduction, U.S. Department of Energy, Under Contract DE-AC02-06CH11357. NR 21 TC 2 Z9 2 U1 0 U2 3 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD DEC PY 2013 VL 62 BP 421 EP 428 DI 10.1016/j.anucene.2013.06.035 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 254MW UT WOS:000327170800049 ER PT J AU Brown, NR Ludewig, H Aronson, A Raitses, G Todosow, M AF Brown, Nicholas R. Ludewig, Hans Aronson, Arnold Raitses, Gilad Todosow, Michael TI Neutronic evaluation of a PWR with fully ceramic microencapsulated fuel. Part I: Lattice benchmarking, cycle length, and reactivity coefficients SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE FCM; TRISO; Pressurized water reactor; Accident tolerant fuel; Non-linear reactivity AB The fully ceramic microencapsulated (FCM) fuel concept is based on the tri-isotropic (TRISO) carbon coated fuel particles. These particles were developed and demonstrated for use in high temperature gas reactors. It has been proposed to use these particles in light water reactors to provide potential operational and safety benefits. The reference fuel in this case assumes TRISO-like particles with a similar to 20%-enriched uranium-nitride kernel embedded in a silicon carbide (SiC) matrix. The fuel particles are contained in a "compact" which is then inserted into a cladding. The fuel assembly features the same dimensions as a standard 17 x 17 Westinghouse fuel assembly. FCM fuel requires fission products to traverse several barriers in the proposed fuel design before reaching the cladding. FCM fuel may also reduce fuel-cladding interaction and fuel pellet swelling while enabling higher fuel burn-up. This study is a neutronic evaluation of the use of FCM fuel in an advanced pressurized water reactor (PWR). On the lattice level, the SERPENT Monte Carlo and TRITON deterministic tools were used, while the whole core simulation was based on the three-dimensional PARCS nodal code. This paper presents the results of the lattice-level neutronic study of doubly heterogeneous FCM fuel. Strong agreement was found between the SERPENT and TRITON codes in terms of k-infinity as a function of burn-up, actinide build-up, and "pin" powers. The impact of several simplifying geometric assumptions was considered, such as the use of a square particle lattice within the FCM fuel pins. It was determined that the linear reactivity model does not provide a good estimate of the fuel cycle length, due primarily to non-linear reactivity behavior at high burn-up (>800 effective full power days). To determine cycle length, higher order reactivity models were applied to the lattice results. The calculated cycle lengths are slightly reduced versus a reference uranium oxide case. Finally, the assembly-level reactivity coefficients were calculated as a function of burn-up. The fuel and moderator temperature coefficients were negative for FCM fuel, but reduced in magnitude by approximately 50% versus a reference uranium oxide case. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Brown, Nicholas R.; Ludewig, Hans; Aronson, Arnold; Raitses, Gilad; Todosow, Michael] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Brown, NR (reprint author), Brookhaven Natl Lab, POB 5000, Upton, NY 11973 USA. EM nbrown@bnl.gov FU U.S. Department of Energy [DE-AC02-98CH10886] FX This manuscript has been authored by employees of Brookhaven Science Associates, LLC under Contract No. DE-AC02-98CH10886 with the U.S. Department of Energy. The publisher by accepting the manuscript for publication acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. NR 17 TC 17 Z9 17 U1 0 U2 25 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD DEC PY 2013 VL 62 BP 538 EP 547 DI 10.1016/j.anucene.2013.05.025 PG 10 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 254MW UT WOS:000327170800063 ER PT J AU Brown, NR Ludewig, H Aronson, A Raitses, G Todosow, M AF Brown, Nicholas R. Ludewig, Hans Aronson, Arnold Raitses, Gilad Todosow, Michael TI Neutronic evaluation of a PWR with fully ceramic microencapsulated fuel. Part II: Nodal core calculations and preliminary study of thermal hydraulic feedback SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE FCM; TRISO; Light water reactor; Accident tolerant fuel; Reactivity insertion accident ID MATERIAL PROPERTY CORRELATIONS; URANIUM MONONITRIDE AB The fully ceramic microencapsulated (FCM) fuel is based on the tri-isotropic (TRISO) carbon coated fuel particles. These particles were developed and demonstrated for use in high temperature gas reactors. It has been proposed to use these particles in light water reactors to provide potential operational and safety benefits. The reference fuel in this case assumes TRISO-like particles with a similar to 20%-enriched uranium-nitride kernel embedded in a silicon carbide (SiC) matrix. The fuel particles are contained in a "compact" which is then inserted into a cladding. The fuel assembly features the same dimensions as a standard 17 x 17 Westinghouse fuel assembly. FCM fuel requires fission products to traverse several barriers in the proposed fuel design before reaching the cladding. FCM fuel may also reduce fuel-cladding interaction and fuel pellet swelling while enabling higher fuel burn-up. This study is a neutronic evaluation of the use of FCM fuel in an advanced pressurized water reactor (PWR). On the lattice level, the SERPENT Monte Carlo and TRITON deterministic tools were used, while the whole core simulation was based on the three-dimensional PARCS nodal code. The present paper focuses on two of the issues associated with this proposed implementation: specifically the development of a reasonable reference full-core model of an advanced PWR with FCM fuel and the response of the PWR to a reactivity insertion accident (RIA). This work addresses the issues of the increased power density and transients that occur on short time-scales in a PWR. In this case, the RIA takes the form of a control rod ejection for a typical PWR reactor. This results in a sudden increase in power and a corresponding increase in fuel kernel temperature. In the case of a PWR, this response is more demanding than in the case of a gas-cooled reactor, because the kinetic parameters and feedback coefficients of the two reactors are quite different. The parameters for the fuel and matrix material in the PARCS thermal-hydraulic module were modified to reflect the different geometry and materials. Preliminary data for both un-irradiated and irradiated SiC were obtained from the literature and included in the analyses. A super prompt critical RIA produces an average energy deposition (<124.6 J/g) that is estimated for different simplified thermal representations of the FCM fuel pin. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Brown, Nicholas R.; Ludewig, Hans; Aronson, Arnold; Raitses, Gilad; Todosow, Michael] Brookhaven Natl Lab, Upton, NY 11973 USA. RP Brown, NR (reprint author), Brookhaven Natl Lab, POB 5000, Upton, NY 11973 USA. EM nbrown@bnl.gov FU US Department of Energy [DE-AC02-98CH10886] FX This manuscript has been authored by employees of Brookhaven Science Associates, LLC under Contract No. DE-AC02-98CH10886 with the US Department of Energy. The publisher by accepting the manuscript for publication acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. NR 21 TC 9 Z9 9 U1 0 U2 13 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD DEC PY 2013 VL 62 BP 548 EP 557 DI 10.1016/j.anucene.2013.05.027 PG 10 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 254MW UT WOS:000327170800064 ER PT J AU Stanculescu, A AF Stanculescu, Alexander TI Accelerator Driven Systems (ADSs) for nuclear transmutation SO ANNALS OF NUCLEAR ENERGY LA English DT Article DE Accelerator Driven Systems; Nuclear transmutation AB The paper summarizes the rationale and the objectives of Partitioning and Transmutation (P&T) research and technology development activities. It then provides overviews of both the various nuclear fuel cycle options and the transmutation technologies (with particular emphasis on ADS), as well as a brief worldwide summary of the main research and technology development efforts in the field of ADS. (C) 2013 Elsevier Ltd. All rights reserved. C1 Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Stanculescu, A (reprint author), Idaho Natl Lab, 2525 North Fremont Ave,POB 1625, Idaho Falls, ID 83415 USA. EM alexander.stanculescu@inl.gov NR 2 TC 5 Z9 5 U1 0 U2 19 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0306-4549 J9 ANN NUCL ENERGY JI Ann. Nucl. Energy PD DEC PY 2013 VL 62 BP 607 EP 612 DI 10.1016/j.anucene.2013.02.006 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 254MW UT WOS:000327170800072 ER PT J AU Nynka, M Hailey, CJ Mori, K Baganoff, FK Bauer, FE Boggs, SE Craig, WW Christensen, FE Gotthelf, EV Harrison, FA Hong, J Perez, KM Stern, D Zhang, S Zhang, WW AF Nynka, Melania Hailey, Charles J. Mori, Kaya Baganoff, Frederick K. Bauer, Franz E. Boggs, Steven E. Craig, William W. Christensen, Finn E. Gotthelf, Eric V. Harrison, Fiona A. Hong, Jaesub Perez, Kerstin M. Stern, Daniel Zhang, Shuo Zhang, William W. TI HIGH-ENERGY X-RAYS FROM J174545.5-285829, THE CANNONBALL: A CANDIDATE PULSAR WIND NEBULA ASSOCIATED WITH Sgr A EAST SO ASTROPHYSICAL JOURNAL LETTERS LA English DT Article DE Galaxy: center; ISM: individual objects (Sagittarius A, Sagittarius A East); ISM: supernova remnants; stars: neutron; X-rays: individual (Cannonball) ID SAGITTARIUS-A-EAST; SUPERNOVA-REMNANT SAGITTARIUS; GALACTIC-CENTER; RADIATION; CHANDRA AB We report the unambiguous detection of non-thermal X-ray emission up to 30 keV from the Cannonball, a few-arcsecond long diffuse X-ray feature near the Galactic Center, using the NuSTAR X-ray observatory. The Cannonball is a high-velocity (v(proj) similar to 500 km s (1)) pulsar candidate with a cometary pulsar wind nebula (PWN) located similar to 2' north-east from Sgr A*, just outside the radio shell of the supernova remnant Sagittarius A (Sgr A) East. Its non-thermal X-ray spectrum, measured up to 30 keV, is well characterized by a Gamma similar to 1.6 power law, typical of a PWN, and has an X-ray luminosity of L(3-30 keV) = 1.3 x 10(34) erg s(-1). The spectral and spatial results derived from X-ray and radio data strongly suggest a runaway neutron star born in the Sgr A East supernova event. We do not find any pulsed signal from the Cannonball. The NuSTAR observations allow us to deduce the PWN magnetic field and show that it is consistent with the lower limit obtained from radio observations. C1 [Nynka, Melania; Hailey, Charles J.; Mori, Kaya; Gotthelf, Eric V.; Zhang, Shuo] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [Baganoff, Frederick K.] MIT, Kavli Inst Astrophys & Space Res, Cambridge, MA 02139 USA. [Bauer, Franz E.] Pontificia Univ Catolica Chile, Fac Fis, Inst Astrofis, Santiago 22, Chile. [Bauer, Franz E.] Space Sci Inst, Boulder, CO 80301 USA. [Boggs, Steven E.; Craig, William W.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Craig, William W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Christensen, Finn E.] Tech Univ Denmark, DTU Space Natl Space Inst, DK-2800 Lyngby, Denmark. [Harrison, Fiona A.] CALTECH, Cahill Ctr Astron & Astrophys, Pasadena, CA 91125 USA. [Hong, Jaesub] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Perez, Kerstin M.] Columbia Univ, New York, NY 10027 USA. [Stern, Daniel] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. [Zhang, William W.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA. RP Nynka, M (reprint author), Columbia Univ, Columbia Astrophys Lab, 538 W 120th St, New York, NY 10027 USA. RI Boggs, Steven/E-4170-2015 OI Boggs, Steven/0000-0001-9567-4224 FU NASA [NNG08FD60C]; National Aeronautics and Space Administration FX This work was supported under NASA contract No. NNG08FD60C, and made use of data from the NuSTAR mission, a project led by the California Institute of Technology, managed by the Jet Propulsion Laboratory, and funded by the National Aeronautics and Space Administration. We thank the NuSTAR Operations, Software and Calibration teams for support with the execution and analysis of these observations. This research has made use of the NuSTAR Data Analysis Software (NuSTAR-DAS) jointly developed by the ASI Science Data Center (ASDC, Italy) and the California Institute of Technology (USA). The authors wish to thank Jules Halpern for useful discussions. NR 25 TC 10 Z9 10 U1 0 U2 9 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 2041-8205 EI 2041-8213 J9 ASTROPHYS J LETT JI Astrophys. J. Lett. PD DEC 1 PY 2013 VL 778 IS 2 AR UNSP L31 DI 10.1088/2041-8205/778/2/L31 PG 5 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA 258AA UT WOS:000327428400009 ER PT J AU Nordberg, H Bhatia, K Wang, K Wang, Z AF Nordberg, Henrik Bhatia, Karan Wang, Kai Wang, Zhong TI BioPig: a Hadoop-based analytic toolkit for large-scale sequence data SO BIOINFORMATICS LA English DT Article ID CLOUD; MAPREDUCE; FRAMEWORK AB Motivation: The recent revolution in sequencing technologies has led to an exponential growth of sequence data. As a result, most of the current bioinformatics tools become obsolete as they fail to scale with data. To tackle this 'data deluge', here we introduce the BioPig sequence analysis toolkit as one of the solutions that scale to data and computation. Results: We built BioPig on the Apache's Hadoop MapReduce system and the Pig data flow language. Compared with traditional serial and MPI-based algorithms, BioPig has three major advantages: first, BioPig's programmability greatly reduces development time for parallel bioinformatics applications; second, testing BioPig with up to 500 Gb sequences demonstrates that it scales automatically with size of data; and finally, BioPig can be ported without modification on many Hadoop infrastructures, as tested with Magellan system at National Energy Research Scientific Computing Center and the Amazon Elastic Compute Cloud. In summary, BioPig represents a novel program framework with the potential to greatly accelerate data-intensive bioinformatics analysis. C1 [Nordberg, Henrik; Bhatia, Karan; Wang, Kai; Wang, Zhong] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. [Nordberg, Henrik; Wang, Zhong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. RP Wang, Z (reprint author), Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. EM ZhongWang@lbl.gov RI Dong Sung, KIM/H-7581-2014 FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH112, DE-AC02-05CH11231] FX Funding: Department of Energy Joint Genome Institute was supported in part by the Office of Science of the U.S. Department of Energy under (Contract No. DE-AC02-05CH112 and DE-AC02-05CH11231) (cow rumen metagenomics data analysis and informatics). NR 22 TC 18 Z9 19 U1 0 U2 30 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 DEC 1 PY 2013 VL 29 IS 23 BP 3014 EP 3019 DI 10.1093/bioinformatics/btt528 PG 6 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 259DT UT WOS:000327508300009 PM 24021384 ER PT J AU Bilgin, CC Kim, S Leung, E Chang, H Parvin, B AF Bilgin, Cemal Cagatay Kim, Sun Leung, Elle Chang, Hang Parvin, Bahram TI Integrated profiling of three dimensional cell culture models and 3D microscopy SO BIOINFORMATICS LA English DT Article ID BREAST EPITHELIAL-CELLS; GROWTH AB Motivation: Our goal is to develop a screening platform for quantitative profiling of colony organizations in 3D cell culture models. The 3D cell culture models, which are also imaged in 3D, are functional assays that mimic the in vivo characteristics of the tissue architecture more faithfully than the 2D cultures. However, they also introduce significant computational challenges, with the main barriers being the effects of growth conditions, fixations and inherent complexities in segmentation that need to be resolved in the 3D volume. Results: A segmentation strategy has been developed to delineate each nucleus in a colony that overcomes (i) the effects of growth conditions, (ii) variations in chromatin distribution and (iii) ambiguities formed by perceptual boundaries from adjacent nuclei. The strategy uses a cascade of geometric filters that are insensitive to spatial non-uniformity and partitions a clump of nuclei based on the grouping of points of maximum curvature at the interface of two neighboring nuclei. These points of maximum curvature are clustered together based on their coplanarity and proximity to define dissecting planes that separate the touching nuclei. The proposed curvature-based partitioning method is validated with both synthetic and real data, and is shown to have a superior performance against previous techniques. Validation and sensitivity analysis are coupled with the experimental design that includes a non-transformed cell line and three tumorigenic cell lines, which covers a wide range of phenotypic diversity in breast cancer. Colony profiling, derived from nuclear segmentation, reveals distinct indices for the morphogenesis of each cell line. C1 [Bilgin, Cemal Cagatay; Kim, Sun; Leung, Elle; Chang, Hang; Parvin, Bahram] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Chang, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. EM hchang@lbl.gov; b_parvin@lbl.gov FU National Institute of Health [R01 CA140663]; Lawrence Berkeley National Laboratory [DE-AC02-05CH11231] FX Funding: National Institute of Health [grant R01 CA140663] and carried out at Lawrence Berkeley National Laboratory under Contract No. DE-AC02-05CH11231. NR 23 TC 11 Z9 11 U1 1 U2 9 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 DEC 1 PY 2013 VL 29 IS 23 BP 3087 EP 3093 DI 10.1093/bioinformatics/btt535 PG 7 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 259DT UT WOS:000327508300019 PM 24045773 ER PT J AU Binder, AJ Qiao, ZA Veith, GM Dai, S AF Binder, Andrew J. Qiao, Zhen-An Veith, Gabriel M. Dai, Sheng TI Deposition-Precipitation and Stabilization of a Silica-Supported Au Catalyst by Surface Modification with Carbon Nitride SO CATALYSIS LETTERS LA English DT Article DE Heterogeneous catalysis; Catalysis; Nanostructure; Nanotechnology; Deposition-precipitation; Preparation and materials ID GOLD NANOPARTICLES; CO OXIDATION; MESOPOROUS SILICA; FACILE SYNTHESIS; VISIBLE-LIGHT; GRAPHITE-LIKE; TEMPERATURE; PERSPECTIVE; SIZE AB A silica support is modified by carbon nitride in order to allow for the deposition-precipitation of Au, which is normally unfavorable. The resulting catalyst is highly stable even after the removal of the carbon nitride layer at high temperature and shows good catalytic activity for the oxidation of CO in air. C1 [Binder, Andrew J.; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Qiao, Zhen-An; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Veith, Gabriel M.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Dai, S (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. EM dais@ornl.gov RI Dai, Sheng/K-8411-2015; OI Dai, Sheng/0000-0002-8046-3931; Binder, Andrew/0000-0003-3221-2887; Qiao, Zhen-An/0000-0001-6064-9360 FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy with Oak Ridge National Laboratory [DE-AC05-00OR22725] FX The research was sponsored by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, US Department of Energy, under contract no. DE-AC05-00OR22725 with Oak Ridge National Laboratory managed and operated by UT-Battelle, LLC. NR 34 TC 5 Z9 5 U1 6 U2 64 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1011-372X EI 1572-879X J9 CATAL LETT JI Catal. Lett. PD DEC PY 2013 VL 143 IS 12 BP 1339 EP 1345 DI 10.1007/s10562-013-1093-4 PG 7 WC Chemistry, Physical SC Chemistry GA 258TI UT WOS:000327481200010 ER PT J AU Smith, SJ Rasch, PJ AF Smith, Steven J. Rasch, Philip J. TI The long-term policy context for solar radiation management SO CLIMATIC CHANGE LA English DT Article ID CLIMATE-CHANGE; COPENHAGEN ACCORD; STABILIZATION; REASONS; CYCLE AB We examine the potential role of "solar radiation management" or "sunlight reduction methods" (SRM) in limiting future climate change, focusing on the interplay between SRM deployment and mitigation in the context of uncertainty in climate response. We use a straightforward scenario analysis to show that the policy and physical context determine the potential need, amount, and timing of SRM. SRM techniques, along with a substantial emission reduction policy, would be needed to meet stated policy goals, such as limiting climate change to 2 A degrees C above pre-industrial levels, if the climate sensitivity is high. The SRM levels examined by current modeling studies are much higher than the levels required under an assumption of a consistent long-term policy. We introduce a degree-year metric, which quantifies the magnitude of SRM that would be needed to keep global temperatures under a given threshold. C1 [Smith, Steven J.] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA. [Rasch, Philip J.] Pacific NW Natl Lab, Richland, WA 99354 USA. RP Smith, SJ (reprint author), Pacific NW Natl Lab, Joint Global Change Res Inst, 5825 Univ Res Court,Suite 3500, College Pk, MD 20740 USA. EM ssmith@pnnl.gov; Philip.Rasch@pnnl.gov FU Fund for Innovative Climate and Energy Research (FICER) at the University of Calgary; Pacific Northwest National Laboratory FX The authors would like to thank James Dooley, Jae Edmonds, Steven Ghan, Page Kyle, Veerabhadran Ramanathan, and two anonymous referees for helpful comments. This research has been funded by the Fund for Innovative Climate and Energy Research (FICER) at the University of Calgary with additional support from the Pacific Northwest National Laboratory. NR 33 TC 10 Z9 10 U1 2 U2 11 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 DEC PY 2013 VL 121 IS 3 SI SI BP 487 EP 497 DI 10.1007/s10584-012-0577-3 PG 11 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA 256OH UT WOS:000327322700006 ER PT J AU Bae, TH Long, JR AF Bae, Tae-Hyun Long, Jeffrey R. TI CO2/N-2 separations with mixed-matrix membranes containing Mg-2(dobdc) nanocrystals SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID METAL-ORGANIC FRAMEWORKS; CARBON-DIOXIDE CAPTURE; GAS-SEPARATION; CRYSTALS; POLYMER; FUTURE AB Nanocrystals of M-2(dobdc) (M = Mg, Ni, Zn; dobdc(4-) = 1,4-dioxido-2,5- benzenedicarboxylate), also known as M-MOF-74 or CPO-27-M, with diameters of similar to 100 nm or less were synthesized using a room-temperature reaction of 2 h duration. Adsorption data collected for CO2 and N-2 show slightly lower surface areas but similar adsorption selectivites relative to the bulk materials. High-quality mixed-matrix membranes containing Mg-2(dobdc) nanocrystals were fabricated using three different polymers for testing under conditions relevant to the removal of CO2 from flue gas. Significant enhancements in CO2 permeability and CO2/N-2 selectivity over a pure polymer membrane were observed when a glassy polyimide was employed as the matrix, while membranes made with rubbery polymers showed decreased permeabilities, presumably due to the plugging of Mg-2(dobdc) pores by polymer chains having a high mobility at room temperature. C1 [Bae, Tae-Hyun] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Bae, TH (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM jrlong@berkeley.edu RI Bae, Tae-Hyun/B-9839-2012 OI Bae, Tae-Hyun/0000-0003-0033-2526 FU U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Assistant Secretary for Fossil Energy of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231. NR 33 TC 49 Z9 49 U1 18 U2 165 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PD DEC PY 2013 VL 6 IS 12 BP 3565 EP 3569 DI 10.1039/c3ee42394h PG 5 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 255OS UT WOS:000327250300014 ER PT J AU Haussener, S Hu, S Xiang, CX Weber, AZ Lewis, NS AF Haussener, Sophia Hu, Shu Xiang, Chengxiang Weber, Adam Z. Lewis, Nathan S. TI Simulations of the irradiation and temperature dependence of the efficiency of tandem photoelectrochemical water-splitting systems SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID ACID-SOLUTIONS; EVOLUTION REACTION; OXYGEN EVOLUTION; HYDROGEN-PRODUCTION; PLATINUM; SEMICONDUCTORS; ELECTRODES; SURFACES; KINETICS; ENERGY AB The instantaneous efficiency of an operating photoelectrochemical solar-fuel-generator system is a complicated function of the tradeoffs between the light intensity and temperature-dependence of the photovoltage and photocurrent, as well as the losses associated with factors that include ohmic resistances, concentration overpotentials, kinetic overpotentials, and mass transport. These tradeoffs were evaluated quantitatively using an advanced photoelectrochemical device model comprised of an analytical device physics model for the semiconducting light absorbers in combination with a multi-physics device model that solved for the governing conservation equations in the various other parts of the system. The model was used to evaluate the variation in system efficiency due to hourly and seasonal variations in solar irradiation as well as due to variation in the isothermal system temperature. The system performance characteristics were also evaluated as a function of the band gaps of the dual-absorber tandem component and its properties, as well as the device dimensions and the electrolyte conductivity. The modeling indicated that the system efficiency varied significantly during the day and over a year, exhibiting local minima at midday and a global minimum at midyear when the solar irradiation is most intense. These variations can be reduced by a favorable choice of the system dimensions, by a reduction in the electrolyte ohmic resistances, and/or by utilization of very active electrocatalysts for the fuel-producing reactions. An increase in the system temperature decreased the annual average efficiency and led to less rapid ramp-up and ramp-down phases of the system, but reduced midday and midyear instantaneous efficiency variations. Careful choice of the system dimensions resulted in minimal change in the system efficiency in response to degradation in the quality of the light absorbing materials. The daily and annually averaged mass of hydrogen production for the optimized integrated system compared favorably to the daily and annually averaged mass of hydrogen that was produced by an optimized stand-alone tandem photovoltaic array connected electrically to a stand-alone electrolyzer system. The model can be used to predict the performance of the system, to optimize the design of solar-driven water splitting devices, and to guide the development of components of the devices as well as of the system as a whole. C1 [Haussener, Sophia] Ecole Polytech Fed Lausanne, Inst Engn Mech, CH-1015 Lausanne, Switzerland. [Haussener, Sophia; Weber, Adam Z.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Hu, Shu; Xiang, Chengxiang; Lewis, Nathan S.] CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA. [Hu, Shu; Xiang, Chengxiang; Lewis, Nathan S.] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA. RP Haussener, S (reprint author), Ecole Polytech Fed Lausanne, Inst Engn Mech, CH-1015 Lausanne, Switzerland. EM sophia.haussener@epfl.ch; nslewis@caltech.edu RI Hu, Shu/B-8120-2013; OI Weber, Adam/0000-0002-7749-1624 FU Office of Science of the U.S. Department of Energy [DE-SC0004993] FX We acknowledge the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993. We thank Harry Atwater for fruitful discussions on temperature-dependent analysis of realistic systems. NR 34 TC 60 Z9 60 U1 8 U2 95 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PD DEC PY 2013 VL 6 IS 12 BP 3605 EP 3618 DI 10.1039/c3ee41302k PG 14 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 255OS UT WOS:000327250300021 ER PT J AU Sampson, MD Froehlich, JD Smieja, JM Benson, EE Sharp, ID Kubiak, CP AF Sampson, Matthew D. Froehlich, Jesse D. Smieja, Jonathan M. Benson, Eric E. Sharp, Ian D. Kubiak, Clifford P. TI Direct observation of the reduction of carbon dioxide by rhenium bipyridine catalysts SO ENERGY & ENVIRONMENTAL SCIENCE LA English DT Article ID CO2 REDUCTION; STOPPED-FLOW; ELECTROCATALYTIC REDUCTION; ELECTRON-TRANSFER; ELECTROCHEMICAL REDUCTION; PHOTOPHYSICAL PROPERTIES; HOMOGENEOUS CATALYSTS; CRYSTAL-STRUCTURES; CHARGE-TRANSFER; COMPLEXES AB In order to further efforts in synthesis and catalysis, the mechanisms of catalysts must be completely understood. The Re(bpy)(CO)(3)Cl molecular catalysts are some of the most robust and well-characterized CO2 reduction catalysts known to date. Stopped-flow infrared spectroscopy is reported as a technique for studying the kinetics and mechanisms of the reactions of catalytically-relevant [Re(bpy-R)(CO)(3)](-) anions (R = tBu or H) with CO2/H+. [Re(bpy-tBu)(CO)(3)](-) reacts approximately ten times faster with CO2 than does [Re(bpy)(CO)(3)](-). These reactions occur via a direct two-electron oxidative addition of CO2 to the metal center and result in the formation of an intermediate CO2 reduction product, Re(bpy-R)(CO)(3)(CO2H). This is the first in situ identification of this key intermediate. Evidence for this Re-CO2H species includes isotopic labeling studies, stopped-flow experiments of the kinetics of its formation in the presence of proton sources, comparison with genuine Re(bpy)(CO)(3)(CO2H), and DFT calculations. C1 [Sampson, Matthew D.; Froehlich, Jesse D.; Smieja, Jonathan M.; Benson, Eric E.; Kubiak, Clifford P.] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA. [Sharp, Ian D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA. [Sharp, Ian D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Sampson, MD (reprint author), Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA. EM idsharp@lbl.gov; ckubiak@ucsd.edu RI Sharp, Ian/I-6163-2015; OI Sharp, Ian/0000-0001-5238-7487; Sampson, Matthew/0000-0001-9092-1089 FU Air Force Office of Scientific Research through the MURI program under AFOSR Award [FA9550-10-1-0572]; Office of Science of the U.S. Department of Energy [DE-SC0004993] FX This material is based upon work supported by the Air Force Office of Scientific Research through the MURI program under AFOSR Award no. FA9550-10-1-0572. This research was partly carried out at the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub at Lawrence Berkeley National Laboratory, supported through the Office of Science of the U.S. Department of Energy under Award Number DE-SC0004993. The authors would like to thank Heinz Frei for his support and technical advice in this research. The authors thank Dr Kyle Grice for his assistance in interpreting kinetic data and for his help with synthesis and characterization. The authors also thank Steven Chabolla for his help with 13C NMR experiments. NR 65 TC 48 Z9 48 U1 8 U2 123 PU ROYAL SOC CHEMISTRY PI CAMBRIDGE PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND SN 1754-5692 EI 1754-5706 J9 ENERG ENVIRON SCI JI Energy Environ. Sci. PD DEC PY 2013 VL 6 IS 12 BP 3748 EP 3755 DI 10.1039/c3ee42186d PG 8 WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical; Environmental Sciences SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology GA 255OS UT WOS:000327250300036 ER PT J AU Cook, H Ussery, DW AF Cook, Helen Ussery, David W. TI Sigma factors in a thousand E. coli genomes SO ENVIRONMENTAL MICROBIOLOGY LA English DT Article ID RNA-POLYMERASE; REGION 1.1; PROMOTER; BINDING; SEQUENCE; DATABASE; SUBUNIT; SITE; LIFE AB Everyone working with bacterial genomics is familiar with the phrase too much data'. In this Genome Update, we discuss two methods for helping to deal with this explosion of genomic information. First, we introduce the concept of calculating a quality score for each sequenced genome, and second, we describe a method to quickly sort through genomes for a particular set of protein families. We apply these two methods to all of the current Escherichia coli genomes available in the The National Center for Biotechnology Information database. Out of the 2074 E.coli/Shigella genomes listed (June, 2013), only less than half (983) are of sufficient quality to use in comparative genomic work. Unfortunately, even some of the complete' E.coli genomes are in pieces, and a few draft' genomes are good quality. Six of the seven known sigma factors in E.coli strain K-12 are extremely well conserved; the iron-regulating sigma factor FecI (sigma(19)) is missing in most genomes. Surprisingly, the E.coli strain CFT073 genome does not encode a functional RpoD (sigma(70)), which is obviously essential, and this is likely due to poor genome assembly/annotation. We find a possible novel sigma factor present in more than a hundred E.coli genomes. C1 [Cook, Helen; Ussery, David W.] Tech Univ Denmark, Ctr Biol Sequence Anal, Dept Syst Biol, DK-2800 Lyngby, Denmark. RP Ussery, DW (reprint author), Oak Ridge Natl Lab, Biosci Div, Comparat Genom Grp, Oak Ridge, TN 37831 USA. EM dave@cbs.dtu.dk OI Cook, Helen/0000-0002-2659-3727; Ussery, David/0000-0003-3632-5512 FU Danish Council for Strategic Research [09-067103/DSF] FX The authors would like to thank Tammi Vesth for use of her version of the Pfam database customized for complete bacterial genomes. We would also like to thank Salvatore Cosentino for access to his short read archive assemblies. Finally, we thank Oksana Lukjancenko for generating the data for the pan-core figure. This work was supported in part by grant 09-067103/DSF from the Danish Council for Strategic Research. NR 26 TC 10 Z9 10 U1 0 U2 32 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1462-2912 EI 1462-2920 J9 ENVIRON MICROBIOL JI Environ. Microbiol. PD DEC PY 2013 VL 15 IS 12 SI SI BP 3121 EP 3129 DI 10.1111/1462-2920.12236 PG 9 WC Microbiology SC Microbiology GA 262CG UT WOS:000327711100001 PM 23992563 ER PT J AU Tsang, CF Niemi, A AF Tsang, Chin-Fu Niemi, Auli TI Deep hydrogeology: a discussion of issues and research needs SO HYDROGEOLOGY JOURNAL LA English DT Editorial Material DE General hydrogeology; Heterogeniety; Coupled processes; Conceptual models ID CONTINENTAL-CRUST; FRACTURED ROCK; PERMEABILITY; TRANSPORT C1 [Tsang, Chin-Fu; Niemi, Auli] Uppsala Univ, Dept Earth Sci, S-75236 Uppsala, Sweden. [Tsang, Chin-Fu] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Tsang, CF (reprint author), Uppsala Univ, Dept Earth Sci, S-75236 Uppsala, Sweden. EM cftsang@lbl.gov NR 27 TC 5 Z9 5 U1 0 U2 12 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1431-2174 EI 1435-0157 J9 HYDROGEOL J JI Hydrogeol. J. PD DEC PY 2013 VL 21 IS 8 BP 1687 EP 1690 DI 10.1007/s10040-013-0989-9 PG 4 WC Geosciences, Multidisciplinary; Water Resources SC Geology; Water Resources GA 257NH UT WOS:000327391000001 ER PT J AU Larsson, M Doughty, C Tsang, CF Niemi, A AF Larsson, Martin Doughty, Christine Tsang, Chin-Fu Niemi, Auli TI Understanding the effect of single-fracture heterogeneity from single-well injection-withdrawal (SWIW) tests SO HYDROGEOLOGY JOURNAL LA English DT Article DE Groundwater flow; Tracer tests; Solute transport; Fractured rocks; Numerical modeling ID TRACER TESTS; MATRIX DIFFUSION; TRANSPORT; FLOW; ROCKS; RETARDATION; MEDIA AB The single-well injection-withdrawal (SWIW) tracer test is a method used to estimate the tracer retardation properties of a fracture or fracture zone. The effects of single-fracture aperture heterogeneity on SWIW-test tracer breakthrough curves are examined by numerical modelling. The effects of the matrix diffusion and sorption are accounted for by using a particle tracking method through the addition of a time delay added to the advective transport time. For a given diffusion and sorption property (P (m)) value and for a heterogeneous fracture, the peak concentration is larger compared to a homogeneous fracture. The cumulative breakthrough curve for a heterogeneous fracture is similar to that for a homogeneous fracture and a less sorptive/diffusive tracer. It is demonstrated that the fracture area that meets the flowing water, the specific flow-wetted surface (sFWS) of the fracture, can be determined by matching the observed breakthrough curve for a heterogeneous fracture to that for a homogeneous fracture with an equivalent property parameter. SWIW tests are also simulated with a regional pressure gradient present. The results point to the possibility of distinguishing the effect of the regional pressure gradient from that of diffusion through the use of multiple tracers with different P (m) values. C1 [Larsson, Martin; Tsang, Chin-Fu; Niemi, Auli] Uppsala Univ, Dept Earth Sci, Uppsala, Sweden. [Doughty, Christine; Tsang, Chin-Fu] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Larsson, Martin] Swedish Agr Univ, Dept Aquat Sci & Assessment, Uppsala, Sweden. RP Larsson, M (reprint author), Uppsala Univ, Dept Earth Sci, Uppsala, Sweden. EM martin.larsson@hyd.uu.se RI Doughty, Christine/G-2389-2015 FU Swedish Research Council Formas [245-2006-1152]; JAEA-LBNL bi-national collaborative project under US Department of Energy [DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory FX This work has been financed by the Swedish Research Council Formas (grant 245-2006-1152), which is gratefully acknowledged. The last author would also like to acknowledge partial support of the JAEA-LBNL bi-national collaborative project under US Department of Energy contract DE-AC02-05CH11231 with Lawrence Berkeley National Laboratory. NR 34 TC 3 Z9 3 U1 1 U2 11 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1431-2174 EI 1435-0157 J9 HYDROGEOL J JI Hydrogeol. J. PD DEC PY 2013 VL 21 IS 8 BP 1691 EP 1700 DI 10.1007/s10040-013-0988-x PG 10 WC Geosciences, Multidisciplinary; Water Resources SC Geology; Water Resources GA 257NH UT WOS:000327391000002 ER PT J AU Bern, CR Boehlke, AR Engle, MA Geboy, NJ Schroeder, KT Zupancic, JW AF Bern, C. R. Boehlke, A. R. Engle, M. A. Geboy, N. J. Schroeder, K. T. Zupancic, J. W. TI Shallow groundwater and soil chemistry response to 3 years of subsurface drip irrigation using coalbed-methane-produced water SO HYDROGEOLOGY JOURNAL LA English DT Article DE Salinization; USA; Sodium adsorption ratio; Native salts; Waste disposal ID POWDER RIVER-BASIN; NORTH-DAKOTA; MINERALOGY; CLAY AB Disposal of produced waters, pumped to the surface as part of coalbed methane (CBM) development, is a significant environmental issue in the Wyoming portion of the Powder River Basin, USA. High sodium adsorption ratios (SAR) of the waters could degrade agricultural land, especially if directly applied to the soil surface. One method of disposing of CBM water, while deriving beneficial use, is subsurface drip irrigation (SDI), where acidified CBM waters are applied to alfalfa fields year-round via tubing buried 0.92 m deep. Effects of the method were studied on an alluvial terrace with a relatively shallow depth to water table (similar to 3 m). Excess irrigation water caused the water table to rise, even temporarily reaching the depth of drip tubing. The rise corresponded to increased salinity in some monitoring wells. Three factors appeared to drive increased groundwater salinity: (1) CBM solutes, concentrated by evapotranspiration; (2) gypsum dissolution, apparently enhanced by cation exchange; and (3) dissolution of native Na-Mg-SO4 salts more soluble than gypsum. Irrigation with high SAR (similar to 24) water has increased soil saturated paste SAR up to 15 near the drip tubing. Importantly though, little change in SAR has occurred at the surface. C1 [Bern, C. R.; Boehlke, A. R.] US Geol Survey, Denver, CO 80225 USA. [Engle, M. A.; Geboy, N. J.] US Geol Survey, Reston, VA 22092 USA. [Engle, M. A.] Univ Texas El Paso, Dept Geol Sci, El Paso, TX 79968 USA. [Schroeder, K. T.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA USA. [Zupancic, J. W.] BeneTerra LLC, Sheridan, WY USA. RP Bern, CR (reprint author), US Geol Survey, Box 25046, Denver, CO 80225 USA. EM cbern@usgs.gov FU US Geological Survey Energy Resources Program FX We thank Kenneth Knudson for access to the site. The assistance of numerous employees of BeneTerra, LLC is gratefully acknowledged. Funding for this research is provided by the US Geological Survey Energy Resources Program. We thank George Breit for assistance with mineralogy. Rick Healy, K.J. Reddy, John Wheaton and an anonymous reviewer provided helpful comments on earlier versions of this paper. NR 44 TC 4 Z9 5 U1 3 U2 36 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1431-2174 EI 1435-0157 J9 HYDROGEOL J JI Hydrogeol. J. PD DEC PY 2013 VL 21 IS 8 BP 1803 EP 1820 DI 10.1007/s10040-013-1058-0 PG 18 WC Geosciences, Multidisciplinary; Water Resources SC Geology; Water Resources GA 257NH UT WOS:000327391000010 ER PT J AU Biswas, A Dutta, S Shen, HW Woodring, J AF Biswas, Ayan Dutta, Soumya Shen, Han-Wei Woodring, Jonathan TI An Information-Aware Framework for Exploring Multivariate Data Sets SO IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS LA English DT Article; Proceedings Paper CT IEEE VIS Arts Program (VISAP) CY OCT 13-18, 2013 CL Atlanta, GA SP IEEE DE Information theory; framework; isosurface; multivariate uncertainty AB Information theory provides a theoretical framework for measuring information content for an observed variable, and has attracted much attention from visualization researchers for its ability to quantify saliency and similarity among variables. In this paper, we present a new approach towards building an exploration framework based on information theory to guide the users through the multivariate data exploration process. In our framework, we compute the total entropy of the multivariate data set and identify the contribution of individual variables to the total entropy. The variables are classified into groups based on a novel graph model where a node represents a variable and the links encode the mutual information shared between the variables. The variables inside the groups are analyzed for their representativeness and an information based importance is assigned. We exploit specific information metrics to analyze the relationship between the variables and use the metrics to choose isocontours of selected variables. For a chosen group of points, parallel coordinates plots (PCP) are used to show the states of the variables and provide an interface for the user to select values of interest. Experiments with different data sets reveal the effectiveness of our proposed framework in depicting the interesting regions of the data sets taking into account the interaction among the variables. C1 [Biswas, Ayan; Dutta, Soumya; Shen, Han-Wei] Ohio State Univ, GRAV Grp, Columbus, OH 43210 USA. [Woodring, Jonathan] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Biswas, A (reprint author), Ohio State Univ, GRAV Grp, Columbus, OH 43210 USA. EM biswas.36@osu.edu; duttas@cse.ohio-state.edu; hwshen@cse.ohio-state.edu; woodring@lanl.gov RI Shen, Han-wei/A-4710-2012 FU NSF [IIS-1017635, IIS-1065025]; US Department of Energy [DOESC0005036]; Battelle [137365]; Department of Energy SciDAC [DE-FC02-06ER25779] FX The authors wish to thank the domain experts of Los Alamos National Laboratory for their feedback on our proposed framework. The authors would also like to thank the anonymous reviewers for their comments. This work was supported in part by NSF grant IIS-1017635, IIS-1065025, US Department of Energy DOESC0005036, Battelle Contract No. 137365, and Department of Energy SciDAC grant DE-FC02-06ER25779, program manager Lucy Nowell. NR 0 TC 14 Z9 14 U1 0 U2 9 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 DEC PY 2013 VL 19 IS 12 BP 2683 EP 2692 PG 10 WC Computer Science, Software Engineering SC Computer Science GA 238ZT UT WOS:000325991600074 PM 24051835 ER PT J AU Gosink, L Bensema, K Pulsipher, T Obermaier, H Henry, M Childs, H Joy, K AF Gosink, Luke Bensema, Kevin Pulsipher, Trenton Obermaier, Harald Henry, Michael Childs, Hank Joy, Kenneth TI Characterizing and Visualizing Predictive Uncertainty in Numerical Ensembles Through Bayesian Model Averaging SO IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS LA English DT Article; Proceedings Paper CT IEEE VIS Arts Program (VISAP) CY OCT 13-18, 2013 CL Atlanta, GA SP IEEE DE Uncertainty visualization; numerical ensembles; statistical visualization AB Numerical ensemble forecasting is a powerful tool that drives many risk analysis efforts and decision making tasks. These ensembles are composed of individual simulations that each uniquely model a possible outcome for a common event of interest: e. g., the direction and force of a hurricane, or the path of travel and mortality rate of a pandemic. This paper presents a new visual strategy to help quantify and characterize a numerical ensemble's predictive uncertainty: i.e., the ability for ensemble constituents to accurately and consistently predict an event of interest based on ground truth observations. Our strategy employs a Bayesian framework to first construct a statistical aggregate from the ensemble. We extend the information obtained from the aggregate with a visualization strategy that characterizes predictive uncertainty at two levels: at a global level, which assesses the ensemble as a whole, as well as a local level, which examines each of the ensemble's constituents. Through this approach, modelers are able to better assess the predictive strengths and weaknesses of the ensemble as a whole, as well as individual models. We apply our method to two datasets to demonstrate its broad applicability. C1 [Gosink, Luke; Pulsipher, Trenton; Henry, Michael] Pacific NW Natl Lab, Richland, WA 99352 USA. [Bensema, Kevin; Obermaier, Harald; Joy, Kenneth] Univ Calif Davis, Davis, CA 95616 USA. [Childs, Hank] Univ Oregon, Eugene, OR 97403 USA. RP Gosink, L (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA. EM luke.gosink@pnnl.go NR 0 TC 8 Z9 8 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 1077-2626 EI 1941-0506 J9 IEEE T VIS COMPUT GR JI IEEE Trans. Vis. Comput. Graph. PD DEC PY 2013 VL 19 IS 12 BP 2703 EP 2712 PG 10 WC Computer Science, Software Engineering SC Computer Science GA 238ZT UT WOS:000325991600076 PM 24051837 ER PT J AU Rungta, A Summa, B Demir, D Bremer, PT Pascucci, V AF Rungta, Atul Summa, Brian Demir, Dogan Bremer, Peer-Timo Pascucci, Valerio TI ManyVis: Multiple Applications in an Integrated Visualization Environment SO IEEE TRANSACTIONS ON VISUALIZATION AND COMPUTER GRAPHICS LA English DT Article; Proceedings Paper CT IEEE VIS Arts Program (VISAP) CY OCT 13-18, 2013 CL Atlanta, GA SP IEEE DE Visualization environments; integrated applications; macros; linked views AB As the visualization field matures, an increasing number of general toolkits are developed to cover a broad range of applications. However, no general tool can incorporate the latest capabilities for all possible applications, nor can the user interfaces and workflows be easily adjusted to accommodate all user communities. As a result, users will often chose either substandard solutions presented in familiar, customized tools or assemble a patchwork of individual applications glued through ad-hoc scripts and extensive, manual intervention. Instead, we need the ability to easily and rapidly assemble the best-in-task tools into custom interfaces and workflows to optimally serve any given application community. Unfortunately, creating such meta-applications at the API or SDK level is difficult, time consuming, and often infeasible due to the sheer variety of data models, design philosophies, limits in functionality, and the use of closed commercial systems. In this paper, we present the ManyVis framework which enables custom solutions to be built both rapidly and simply by allowing coordination and communication across existing unrelated applications. ManyVis allows users to combine software tools with complementary characteristics into one virtual application driven by a single, custom-designed interface. C1 [Rungta, Atul; Summa, Brian; Demir, Dogan; Pascucci, Valerio] Univ Utah, Salt Lake City, UT 84112 USA. [Bremer, Peer-Timo] Lawrence Livermore Natl Lab, Livermore, CA USA. RP Rungta, A (reprint author), Univ Utah, Salt Lake City, UT 84112 USA. EM arungta@sci.utah.edu; bsumma@sci.utah.edu; ddemir@sci.utah.edu; bremer5@llnl.gov; pascucci@sci.utah.edu FU NSF [OCI-0906379]; U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344 (UCRL-LLNL-CONF-641029)]; DOE [120341, DESC0006872, DESC0001922, DEEE0004449, P01180734, DESC0007446]; NTNL [0904631]; DOE/LLNL [B597476] FX This work is supported in part by NSF OCI-0906379, DOE 120341, DOE DESC0006872, DOE DESC0001922, DOE DEEE0004449, DOE P01180734, DOE DESC0007446, NTNL 0904631, and DOE/LLNL B597476. This work was also performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344 (UCRL-LLNL-CONF-641029). NR 29 TC 3 Z9 3 U1 0 U2 8 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 DEC PY 2013 VL 19 IS 12 BP 2878 EP 2885 PG 8 WC Computer Science, Software Engineering SC Computer Science GA 238ZT UT WOS:000325991600093 PM 24051855 ER PT J AU Kamke, J Sczyrba, A Ivanova, N Schwientek, P Rinke, C Mavromatis, K Woyke, T Hentschel, U AF Kamke, Janine Sczyrba, Alexander Ivanova, Natalia Schwientek, Patrick Rinke, Christian Mavromatis, Kostas Woyke, Tanja Hentschel, Ute TI Single-cell genomics reveals complex carbohydrate degradation patterns in poribacterial symbionts of marine sponges SO ISME JOURNAL LA English DT Article DE marine sponge; symbiont; carbohydrate degradation; extracellular matrix; single-cell genomics ID CANDIDATE PHYLUM PORIBACTERIA; COMPARATIVE-ANALYSIS SYSTEM; AGGREGATION FACTOR; SULFATED POLYSACCHARIDES; MYOINOSITOL CATABOLISM; SINORHIZOBIUM-MELILOTI; PHYLOGENETIC ANALYSES; MICROBIAL COMMUNITY; METABOLISM; BACTERIA AB Many marine sponges are hosts to dense and phylogenetically diverse microbial communities that are located in the extracellular matrix of the animal. The candidate phylum Poribacteria is a predominant member of the sponge microbiome and its representatives are nearly exclusively found in sponges. Here we used single-cell genomics to obtain comprehensive insights into the metabolic potential of individual poribacterial cells representing three distinct phylogenetic groups within Poribacteria. Genome sizes were up to 5.4Mbp and genome coverage was as high as 98.5%. Common features of the poribacterial genomes indicated that heterotrophy is likely to be of importance for this bacterial candidate phylum. Carbohydrate-active enzyme database screening and further detailed analysis of carbohydrate metabolism suggested the ability to degrade diverse carbohydrate sources likely originating from seawater and from the host itself. The presence of uronic acid degradation pathways as well as several specific sulfatases provides strong support that Poribacteria degrade glycosaminoglycan chains of proteoglycans, which are important components of the sponge host matrix. Dominant glycoside hydrolase families further suggest degradation of other glycoproteins in the host matrix. We therefore propose that Poribacteria are well adapted to an existence in the sponge extracellular matrix. Poribacteria may be viewed as efficient scavengers and recyclers of a particular suite of carbon compounds that are unique to sponges as microbial ecosystems. C1 [Kamke, Janine; Hentschel, Ute] Univ Wurzburg, Julius von Sachs Inst Biol Sci, Dept Bot 2, D-97082 Wurzburg, Germany. [Sczyrba, Alexander; Ivanova, Natalia; Schwientek, Patrick; Rinke, Christian; Mavromatis, Kostas; Woyke, Tanja] Joint Genome Inst, Dept Energy, Walnut Creek, CA USA. [Sczyrba, Alexander] Univ Bielefeld, Ctr Biotechnol, D-33615 Bielefeld, Germany. RP Hentschel, U (reprint author), Univ Wurzburg, Julius von Sachs Inst Biol Sci, Dept Bot 2, Julius von Sachs Pl 3, D-97082 Wurzburg, Germany. EM ute.hentschel@uni-wuerzburg.de RI Hentschel, Ute/H-8343-2013; OI Hentschel, Ute/0000-0003-0596-790X; Rinke, Christian/0000-0003-4632-1187; Kamke, Janine/0000-0001-5475-1238 FU grant TPA5 [SFB630]; grant TPC3 [SFB567]; Bavaria California Technology Center (BaCaTeC); US Department of Energy Joint Genome Institute, Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX We gratefully acknowledge the marine operations personnel at the Ruder Boskovic Institute (Rovinj/Croatia) for the help during sponge collection, Kristina Bayer for logistical support, C Linden (University of Wurzburg) for FACS analysis of sponge symbiont cells and Michael Richter (Ribocon GmbH, Bremen) for useful bioinformatic advice. LGC Genomics (Berlin) is acknowledged for excellent customer services. Financial support to UH was provided by the SFB630-grant TPA5, the SFB567-grant TPC3 and by the Bavaria California Technology Center (BaCaTeC). TW, CR, PS, NI and KM were funded by the US Department of Energy Joint Genome Institute, Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 91 TC 24 Z9 25 U1 1 U2 44 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD DEC PY 2013 VL 7 IS 12 BP 2287 EP 2300 DI 10.1038/ismej.2013.111 PG 14 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA 258ID UT WOS:000327451800005 PM 23842652 ER PT J AU Flowers, JJ He, SM Malfatti, S del Rio, TG Tringe, SG Hugenholtz, P McMahon, KD AF Flowers, Jason J. He, Shaomei Malfatti, Stephanie del Rio, Tijana Glavina Tringe, Susannah G. Hugenholtz, Philip McMahon, Katherine D. TI Comparative genomics of two 'Candidatus Accumulibacter' clades performing biological phosphorus removal SO ISME JOURNAL LA English DT Article DE enhanced biological phosphorus removal; 'Candidatus Accumulibacter phosphatis'; activated sludge ID POLYPHOSPHATE-ACCUMULATING ORGANISMS; ACTIVATED-SLUDGE; PHYLOGENETIC ANALYSIS; PHOSPHATE REMOVAL; PROTEIN; COMMUNITY; SCALE; EXPRESSION; SEQUENCES; GLYCOGEN AB Members of the genus Candidatus Accumulibacter are important in many wastewater treatment systems performing enhanced biological phosphorus removal (EBPR). The Accumulibacter lineage can be subdivided phylogenetically into multiple clades, and previous work showed that these clades are ecologically distinct. The complete genome of Candidatus Accumulibacter phosphatis strain UW-1, a member of Clade IIA, was previously sequenced. Here, we report a draft genome sequence of Candidatus Accumulibacter spp. strain UW-2, a member of Clade IA, assembled following shotgun metagenomic sequencing of laboratory-scale bioreactor sludge. We estimate the genome to be 80-90% complete. Although the two clades share 16S rRNA sequence identity of >98.0%, we observed a remarkable lack of synteny between the two genomes. We identified 2317 genes shared between the two genomes, with an average nucleotide identity (ANI) of 78.3%, and accounting for 49% of genes in the UW-1 genome. Unlike UW-1, the UW-2 genome seemed to lack genes for nitrogen fixation and carbon fixation. Despite these differences, metabolic genes essential for denitrification and EBPR, including carbon storage polymer and polyphosphate metabolism, were conserved in both genomes. The ANI from genes associated with EBPR was statistically higher than that from genes not associated with EBPR, indicating a high selective pressure in EBPR systems. Further, we identified genomic islands of foreign origins including a near-complete lysogenic phage in the Clade IA genome. Interestingly, Clade IA appeared to be more phage susceptible based on it containing only a single Clustered Regularly Interspaced Short Palindromic Repeats locus as compared with the two found in Clade IIA. Overall, the comparative analysis provided a genetic basis to understand physiological differences and ecological niches of Accumulibacter populations, and highlights the importance of diversity in maintaining system functional resilience. C1 [Flowers, Jason J.; McMahon, Katherine D.] Univ Wisconsin, Dept Civil & Environm Engn, Madison, WI 53706 USA. [Flowers, Jason J.; McMahon, Katherine D.] Univ Wisconsin, Dept Bacteriol, Madison, WI 53706 USA. [He, Shaomei; Malfatti, Stephanie; del Rio, Tijana Glavina; Tringe, Susannah G.] US DOE, Joint Genome Inst, Walnut Creek, CA USA. [Hugenholtz, Philip] Univ Queensland, Australian Ctr Ecogen, St Lucia, Qld, Australia. RP McMahon, KD (reprint author), Univ Wisconsin, Dept Civil & Environm Engn, 1550 Linden Dr,5525 Microbial Sci Bldg, Madison, WI 53706 USA. EM tmcmahon@engr.wisc.edu RI Hugenholtz, Philip/G-9608-2011; OI Tringe, Susannah/0000-0001-6479-8427; McMahon, Katherine D./0000-0002-7038-026X FU US National Science Foundation [CBET-0967646]; UW-Madison Graduate School; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX We thank Francisco Rodriguez-Valera, Rohit Ghai and Ana Belen Martin Cuadrado at the Universidad Miguel Hernandez in Alicante, Spain, for insightful discussion, ideas for analysis and access to custom perl scripts, and Forest Bishop, Alisha Truman and Nick Bartolerio for assistance with running bioreactors. We also thank Ben Oyserman for thoughtful comments on early drafts of the manuscript. KDM acknowledges funding from the US National Science Foundation (CBET-0967646) and the UW-Madison Graduate School. The work conducted by the US Department of Energy Joint Genome Institute is supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. NR 51 TC 25 Z9 27 U1 6 U2 49 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD DEC PY 2013 VL 7 IS 12 BP 2301 EP 2314 DI 10.1038/ismej.2013.117 PG 14 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA 258ID UT WOS:000327451800006 PM 23887171 ER PT J AU Rivers, AR Sharma, S Tringe, SG Martin, J Joye, SB Moran, MA AF Rivers, Adam R. Sharma, Shalabh Tringe, Susannah G. Martin, Jeffrey Joye, Samantha B. Moran, Mary Ann TI Transcriptional response of bathypelagic marine bacterioplankton to the Deepwater Horizon oil spill SO ISME JOURNAL LA English DT Article DE Deepwater Horizon; transcriptomics; oil degradation; methane oxidation ID GENOME SEQUENCE; PHYLOGENETIC ANALYSES; MAXIMUM-LIKELIHOOD; MICROBIAL RESPONSE; BACTERIA; METHANE; METATRANSCRIPTOME; METHANOTROPHS; DATABASE; PLUME AB The Deepwater Horizon blowout released a massive amount of oil and gas into the deep ocean between April and July 2010, stimulating microbial blooms of petroleum-degrading bacteria. To understand the metabolic response of marine microorganisms, we sequenced similar to 66 million community transcripts that revealed the identity of metabolically active microbes and their roles in petroleum consumption. Reads were assigned to reference genes from similar to 2700 bacterial and archaeal taxa, but most assignments (39%) were to just six genomes representing predominantly methane-and petroleum-degrading Gammaproteobacteria. Specific pathways for the degradation of alkanes, aromatic compounds and methane emerged from the metatranscriptomes, with some transcripts assigned to methane monooxygenases representing highly divergent homologs that may degrade either methane or short alkanes. The microbial community in the plume was less taxonomically and functionally diverse than the unexposed community below the plume; this was due primarily to decreased species evenness resulting from Gammaproteobacteria blooms. Surprisingly, a number of taxa (related to SAR11, Nitrosopumilus and Bacteroides, among others) contributed equal numbers of transcripts per liter in both the unexposed and plume samples, suggesting that some groups were unaffected by the petroleum inputs and blooms of degrader taxa, and may be important for re-establishing the pre-spill microbial community structure. C1 [Rivers, Adam R.; Sharma, Shalabh; Joye, Samantha B.; Moran, Mary Ann] Univ Georgia, Dept Marine Sci, Athens, GA 30602 USA. [Tringe, Susannah G.; Martin, Jeffrey] DOE Joint Genome Inst, Walnut Creek, CA USA. RP Moran, MA (reprint author), Univ Georgia, Dept Marine Sci, Athens, GA 30602 USA. EM mmoran@uga.edu OI Tringe, Susannah/0000-0001-6479-8427; Joye, Samantha/0000-0003-1610-451X; Moran, Mary Ann/0000-0002-0702-8167 FU Gordon and Betty Moore Foundation; US National Science Foundation [OCE-1043225]; Office of Science, Biological and Environmental Research Program of the DOE [DE-AC02-05CH11231] FX We are grateful to B Satinsky for preparation of the internal standards, H Luo for phylogenetic support, Y Sun for help with Circos, and S Malfatti and E Lindquist for sequencing assistance. This work was supported by the Gordon and Betty Moore Foundation, US National Science Foundation grant OCE-1043225, and resources and technical expertise from the University of Georgia's Georgia Advanced Computing Resource Center. The work conducted by the US Department of Energy (DOE) Joint Genome Institute is supported by the Office of Science, Biological and Environmental Research Program of the DOE under contract number DE-AC02-05CH11231. The views and opinions of the authors expressed herein do not necessarily state or reflect those of the United States government, or any agency thereof, or the Regents of the University of California. NR 57 TC 37 Z9 37 U1 3 U2 81 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1751-7362 EI 1751-7370 J9 ISME J JI ISME J. PD DEC PY 2013 VL 7 IS 12 BP 2315 EP 2329 DI 10.1038/ismej.2013.129 PG 15 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA 258ID UT WOS:000327451800007 PM 23902988 ER PT J AU Moody, N AF Moody, Neville TI Get It All Done at TMS2014 SO JOM LA English DT Editorial Material C1 Sandia Natl Labs, Livermore, CA 94550 USA. RP Moody, N (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA. NR 0 TC 0 Z9 0 U1 0 U2 1 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1047-4838 EI 1543-1851 J9 JOM-US JI JOM PD DEC PY 2013 VL 65 IS 12 BP 1639 EP 1646 DI 10.1007/s11837-013-0809-7 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 259CC UT WOS:000327504000002 ER PT J AU Allen, KM Coker, EN Auyeung, N Klausner, JF AF Allen, Kyle M. Coker, Eric N. Auyeung, Nick Klausner, James F. TI Cobalt Ferrite in YSZ for Use as Reactive Material in Solar Thermochemical Water and Carbon Dioxide Splitting, Part I: Material Characterization SO JOM LA English DT Article ID HYDROGEN-PRODUCTION; BED REACTOR; GENERATION; TRANSPORT AB The synthesis, characterization, and evaluation of different weight loadings of cobalt ferrite (CoFe2O4) in 8 mol.% yttria-stabilized zirconia (8YSZ) via the co-precipitation method are reported. Prepared powders were calcined at 1350A degrees C for 36 h and 1450A degrees C for 4 h in air. These powders were then formed into a porous structure using sacrificial pore formation via oxidation of co-mixed graphite powder. These formed structures obtained were then characterized using thermogravimetric analysis (TGA), x-ray diffraction, high-temperature x-ray diffraction, scanning electron microscopy, and energy-dispersive x-ray spectroscopy. Brunauer-Emmett-Teller surface area analysis was performed on the most promising of the structures before being subjected to 50 thermal reduction-CO2 oxidation (redox) cycles using TGA. Together, these results indicate that CoFe2O4-8YSZ can provide a lower reduction temperature, maintain syngas production performance from cycle to cycle, and enhance utilization of the reactive material within the inert support in comparison to iron oxide only structures. C1 [Allen, Kyle M.; Auyeung, Nick; Klausner, James F.] Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32610 USA. [Coker, Eric N.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87185 USA. RP Allen, KM (reprint author), Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32610 USA. EM allek022@ufl.edu OI Allen, Kyle/0000-0002-2911-2538 FU U.S. Department of Energy [DE-AR0000184]; National Institute for Nano Engineering program at Sandia National Laboratories; United States Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the U.S. Department of Energy under Award No. DE-AR0000184 and partially supported by the National Institute for Nano Engineering program at Sandia National Laboratories. 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. We thank Mark A. Rodriguez (Sandia National Laboratories) for help with HT-XRD data collection and analysis. NR 13 TC 9 Z9 10 U1 1 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 DEC PY 2013 VL 65 IS 12 BP 1670 EP 1681 DI 10.1007/s11837-013-0704-2 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 259CC UT WOS:000327504000008 ER PT J AU Allen, KM Auyeung, N Rahmatian, N Klausner, JF Coker, EN AF Allen, Kyle M. Auyeung, Nick Rahmatian, Nima Klausner, James F. Coker, Eric N. TI Cobalt Ferrite in YSZ for Use as Reactive Material in Solar Thermochemical Water and Carbon Dioxide Splitting, Part II: Kinetic Modeling SO JOM LA English DT Article ID FEO/FE3O4 REDOX REACTIONS; SYNGAS PRODUCTION; CO2; CYCLES; DECOMPOSITION; SOLIDS; ZN/ZNO; ENERGY AB The kinetics of 10 wt.% cobalt ferrite (CoFe2O4) in 8 mol.% yttria-stabilized zirconia, synthesized via the co-precipitation method and formed into a porous structure, are investigated in support of simulating the performance of a solar thermochemical reactor. Kinetic parameters for the thermal reduction (T-R) of CoFe2O4 at temperatures of 1325-1500A degrees C were investigated by thermogravimetry. A nonlinear best fit of a uniform conversion model was used to determine kinetic parameters from experimental data. In the temperature range of 1375-1450A degrees C, the activation energy and preexponential term were found to be 386 +/- A 13 kJ mol(-1) and 8.8 x 10(9) +/- A 2.0 x 10(8) min(-1), respectively, while increasing at higher temperatures. Simultaneous thermogravimetric analysis and differential scanning calorimetry studies showed an increase in the reaction rate of T-R upon the onset of melting (1440A degrees C). Oxidation studies of the material using CO2 yield an activation energy and preexponential term of 52.1 +/- A 6.8 kJ mol(-1) and 2.86 +/- A 0.2 min(-1), respectively, which is in good agreement with past work. The reaction order for CO2 was determined to be 0.750 +/- A 0.08. The reaction kinetics for oxidation using CO2 were best described by a 3-D diffusion Jander model. C1 [Allen, Kyle M.; Auyeung, Nick; Rahmatian, Nima; Klausner, James F.] Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32610 USA. [Coker, Eric N.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87185 USA. RP Allen, KM (reprint author), Univ Florida, Dept Mech & Aerosp Engn, Gainesville, FL 32610 USA. EM allek022@ufl.edu OI Allen, Kyle/0000-0002-2911-2538 FU U.S. Department of Energy [DE-AR0000184] FX This work was supported by the U.S. Department of Energy under Award No. DE-AR0000184. NR 33 TC 4 Z9 5 U1 1 U2 24 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 DEC PY 2013 VL 65 IS 12 BP 1682 EP 1693 DI 10.1007/s11837-013-0774-1 PG 12 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 259CC UT WOS:000327504000009 ER PT J AU Gao, MC AF Gao, Michael C. TI Progress in High-Entropy Alloys SO JOM LA English DT Editorial Material C1 Natl Energy Technol Lab, Albany, OR 97321 USA. RP Gao, MC (reprint author), Natl Energy Technol Lab, 1450 Queen Ave SW, Albany, OR 97321 USA. EM michael.gao@contr.netl.doe.gov NR 0 TC 11 Z9 11 U1 1 U2 40 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 DEC PY 2013 VL 65 IS 12 BP 1749 EP 1750 DI 10.1007/s11837-013-0788-8 PG 2 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 259CC UT WOS:000327504000016 ER PT J AU Ma, SG Zhang, SF Gao, MC Liaw, PK Zhang, Y AF Ma, S. G. Zhang, S. F. Gao, M. C. Liaw, P. K. Zhang, Y. TI A Successful Synthesis of the CoCrFeNiAl0.3 Single-Crystal, High-Entropy Alloy by Bridgman Solidification SO JOM LA English DT Article ID ANNEALING TWINS; MULTICOMPONENT ALLOYS; SOLID-SOLUTION; MICROSTRUCTURE; DESIGN; BEHAVIOR; ELEMENTS; METALS AB For the first time, a face-centered-cubic, single-crystal CoCrFeNiAl0.3 (designated as Al0.3), high-entropy alloy (HEA) was successfully synthesized by the Bridgman solidification (BS) method, at an extremely low withdrawal velocity through a constant temperature gradient, for which it underwent two BS steps. Specially, at the first BS step, the alloy sample underwent several morphological transitions accompanying the crystal growth from the melt. This microstructure evolves from as-cast dendrites, to equiaxed grains, and then to columnar crystals, and last to the single crystal. In particular, at the equiaxed-grain region, some visible annealing twins were observed, which indicates a low stacking fault energy of the Al0.3 alloy. Although a body-centered-cubic CoCrFeNiAl (Al1) HEA was also prepared under the same conditions, only a single columnar-crystal structure with instinctively preferential crystallographic orientations was obtained by the same procedure. A similar morphological transition from dendrites to equiaxed grains occurred at the equiaxed-grain region in Al1 alloy, but the annealing twins were not observed probably because a higher Al addition leads to a higher stacking fault energy for this alloy. C1 [Ma, S. G.; Zhang, S. F.; Zhang, Y.] Univ Sci & Technol Beijing, High Entropy Alloys Res Ctr, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. [Gao, M. C.] Natl Energy Technol Lab, Albany, OR 97321 USA. [Gao, M. C.] URS Corp, Albany, OR 97321 USA. [Liaw, P. K.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. RP Ma, SG (reprint author), Univ Sci & Technol Beijing, High Entropy Alloys Res Ctr, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. EM drzhangy@ustb.edu.cn RI ZHANG, Yong/B-7928-2009 OI ZHANG, Yong/0000-0002-6355-9923 FU Program for National Natural Science Foundation of China (NNSFC) [50971019]; Innovative Processing and Technologies Program of the National Energy Technology Laboratory's (NETL) Strategic Center for Coal under the RES [DE-FE-0004000]; U.S. National Science Foundation [DMR0909037, CMMI-0900271, CMMI-1100080]; Department of Energy (DOE), Office of Nuclear Energy's Nuclear Energy University Programs (NEUP) [00119262]; DOE, Office of Fossil Energy, National Energy Technology Laboratory [DE-FE-0008855] FX The authors are grateful for the Program for National Natural Science Foundation of China (NNSFC) (Contract No: 50971019). MCG acknowledges 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. PKL very much appreciates the financial support from the U.S. National Science Foundation (DMR0909037, CMMI-0900271, and CMMI-1100080), the Department of Energy (DOE), Office of Nuclear Energy's Nuclear Energy University Programs (NEUP) 00119262, and the DOE, Office of Fossil Energy, National Energy Technology Laboratory (DE-FE-0008855) with C. Huber, C. V. Cooper, D. Finotello, A. Ardell, E. Taleff, V. Cedro, R. O. Jensen, L. Tan, and S. Lesica as contract monitors. NR 29 TC 26 Z9 26 U1 6 U2 69 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 DEC PY 2013 VL 65 IS 12 BP 1751 EP 1758 DI 10.1007/s11837-013-0733-x PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 259CC UT WOS:000327504000017 ER PT J AU Tang, Z Gao, MC Diao, HY Yang, TF Liu, JP Zuo, TT Zhang, Y Lu, ZP Cheng, YQ Zhang, YW Dahmen, KA Liaw, PK Egami, T AF Tang, Zhi Gao, Michael C. Diao, Haoyan Yang, Tengfei Liu, Junpeng Zuo, Tingting Zhang, Yong Lu, Zhaoping Cheng, Yongqiang Zhang, Yanwen Dahmen, Karin A. Liaw, Peter K. Egami, Takeshi TI Aluminum Alloying Effects on Lattice Types, Microstructures, and Mechanical Behavior of High-Entropy Alloys Systems SO JOM LA English DT Article ID PRINCIPAL-ELEMENT ALLOYS; V-ZR SYSTEM; MULTICOMPONENT ALLOYS; MULTIPRINCIPAL ELEMENTS; METALLIC GLASSES; COMPRESSIVE PROPERTIES; ELECTRONIC-STRUCTURE; ANNEALING TREATMENT; PHASE-FORMATION; SOLID-SOLUTION AB The crystal lattice type is one of the dominant factors for controlling the mechanical behavior of high-entropy alloys (HEAs). For example, the yield strength at room temperature varies from 300 MPa for the face-centered-cubic (fcc) structured alloys, such as the CoCrCuFeNiTi (x) system, to about 3,000 MPa for the body-centered-cubic (bcc) structured alloys, such as the AlCoCrFeNiTi (x) system. The values of Vickers hardness range from 100 to 900, depending on lattice types and microstructures. As in conventional alloys with one or two principal elements, the addition of minor alloying elements to HEAs can further alter their mechanical properties, such as strength, plasticity, hardness, etc. Excessive alloying may even result in the change of lattice types of HEAs. In this report, we first review alloying effects on lattice types and properties of HEAs in five Al-containing HEA systems: Al (x) CoCrCuFeNi, Al (x) CoCrFeNi, Al (x) CrFe1.5MnNi0.5, Al (x) CoCrFeNiTi, and Al (x) CrCuFeNi2. It is found that Al acts as a strong bcc stabilizer, and its addition enhances the strength of the alloy at the cost of reduced ductility. The origins of such effects are then qualitatively discussed from the viewpoints of lattice-strain energies and electronic bonds. Quantification of the interaction between Al and 3d transition metals in fcc, bcc, and intermetallic compounds is illustrated in the thermodynamic modeling using the CALculation of PHAse Diagram method. C1 [Tang, Zhi; Diao, Haoyan; Yang, Tengfei; Zhang, Yanwen; Liaw, Peter K.; Egami, Takeshi] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Gao, Michael C.] Natl Energy Technol Lab, Albany, OR 97321 USA. [Gao, Michael C.] URS Corp, Albany, OR 97321 USA. [Yang, Tengfei] Peking Univ, Ctr Appl Phys & Technol, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China. [Liu, Junpeng; Zuo, Tingting; Zhang, Yong; Lu, Zhaoping] Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China. [Cheng, Yongqiang] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Zhang, Yanwen; Egami, Takeshi] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Dahmen, Karin A.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Egami, Takeshi] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. RP Tang, Z (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. EM pliaw@utk.edu RI Lu, Zhao-Ping/A-2718-2009; ZHANG, Yong/B-7928-2009; Cheng, Yongqiang/F-6567-2010 OI ZHANG, Yong/0000-0002-6355-9923; FU Department of Energy (DOE); Office of Nuclear Energy's Nuclear Energy University Program (NEUP) [00119262]; Innovative Processing and Technologies Program of the National Energy Technology Laboratory's (NETL) Strategic Center for Coal under the RES [DE-FE-0004000]; DOE; Office of Fossil Energy; National Energy Technology Laboratory [DE-FE-0008855]; Scientific User Facilities Division; Office of Basic Energy Sciences FX Zhi Tang, Tengfei Yang, Yanwen Zhang, and Takeshi Egami acknowledge the financial support from the Department of Energy (DOE), Office of Nuclear Energy's Nuclear Energy University Program (NEUP) grant 00119262, with Drs. R.O. Jensen, L. Tian, and S. Lesica as program managers. Michael C. Gao acknowledges 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. Haoyan Diao and Peter K. Liaw would like to acknowledge the DOE, Office of Fossil Energy, National Energy Technology Laboratory (DE-FE-0008855), with Mr. V. Cedro as program manager. Yongqiang Cheng is supported by the Scientific User Facilities Division, Office of Basic Energy Sciences, DOE. Karin A. Dahmen and Peter K. Liaw thank the support from the project of DE-FE-0011194 with the program manager, Dr. S. Markovich. NR 91 TC 54 Z9 55 U1 22 U2 128 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 DEC PY 2013 VL 65 IS 12 BP 1848 EP 1858 DI 10.1007/s11837-013-0776-z PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy; Mining & Mineral Processing GA 259CC UT WOS:000327504000027 ER PT J AU Unger, SD Sutton, TM Williams, RN AF Unger, Shem D. Sutton, Trent M. Williams, Rod N. TI Projected population persistence of eastern hellbenders (Cryptobranchus alleganiensis alleganiensis) using a stage-structured life-history model and population viability analysis SO JOURNAL FOR NATURE CONSERVATION LA English DT Article DE Giant salamander; Amphibian; Sensitivity analysis; Translocation ID LONG-LIVED SALAMANDER; SENSITIVITY-ANALYSIS; GROWTH RATE; CONSERVATION; MANAGEMENT; MATRIX; AGE; DISTRIBUTIONS; ELASTICITY; STRATEGIES AB The population of eastern hellbenders (Cryptobranchus alleganiensis alleganiensis) in the Blue River, Indiana has undergone a dramatic decline over the last decade. Recruitment in these declining populations has been negligible, and populations are now composed almost entirely of older age classes (upwards of 20 years old). Given this dramatic decline, it is imperative to assess the impacts of these demographic patterns on population growth and long-term stability. Therefore, we developed a stage-structured, life-history model to examine the effects of varying levels of egg, juvenile, and adult survivorship on abundance, recruitment, and long-term population projections. We performed a sensitivity analysis of the model and determine which life-history parameters have the greatest potential to increase/stabilise hellbender population growth. Finally, we conducted a population viability analysis to determine the probability of extinction associated with varying management strategies. For eastern hellbender populations in Indiana, adults (especially females) are the most important component of long-term population viability. Sensitivity and elasticity analyses of the Lefkovitch matrix revealed that survival of adult and egg/larvae life-history stages are the most important for focused management efforts. Indeed, adults had the highest elasticity and reproductive value in the matrix model. Increasing survival by as little as 20% corresponded to the turning point at which the population ceased to decline and increased abundance (28% survival of egg/larvae). The importance of the transition from subadult to adult (transitional matrix element) was identified as an additional factor in maintaining abundance based on the relatively long period spent in this life-history stage (seven years for females). A population viability analysis was conducted to assess the likelihood and projected time frame of extinction for this population under no management (similar to 25 years to complete extirpation; probability of extinction = 1) and if management efforts such as captive rearing and headstarting are undertaken (probability of extinction <0.2 at 25-30% survival of egg/larvae). Adult females had the greatest effect in reducing growth rate and population abundance when removed in exploitation simulations (91.3% versus 51.8% reduction in population growth rate), indicating translocation efforts should be designed to maintain females in the breeding pool. These models indicated that conservation management strategies aimed at ensuring the presence of adult females while concomitantly ameliorating survival at early life stages (population augmentation, translocations, introduction of artificial nest structures) are needed to stabilise the Indiana population of eastern hellbenders. This stage-structured model is the first to model eastern hellbenders and has broad implications for use across the geographic range where populations of eastern hellbenders are monitored and vital rates can be estimated. (C) 2013 Elsevier GmbH. All rights reserved. C1 [Unger, Shem D.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC USA. [Sutton, Trent M.] Univ Alaska Fairbanks, Sch Fisheries & Ocean Sci, Fairbanks, AK USA. [Williams, Rod N.] Purdue Univ, W Lafayette, IN 47907 USA. RP Unger, SD (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC USA. EM cryptobranchus11@gmail.com FU Indiana Department of Natural Resources [E2-07-WD0007] FX We thank many individuals who helped in the collection of field and genetic samples for this project including Zack Olson, Steve Kimble, Bart Kraus, Cody Marks, Lucas Woody, and Nick Burgmeier. We also thank members of the Williams lab and Dr. Gene Rhodes for their input regarding this manuscript. This project could not have been possible without support provided by the Indiana Department of Natural Resources (E2-07-WD0007). Animals were collected under permits issued by Indiana Department of Natural Resources (#09-0161) and Purdue University Animal Care and Use committee (#UNG-895). NR 76 TC 4 Z9 4 U1 7 U2 81 PU ELSEVIER GMBH, URBAN & FISCHER VERLAG PI JENA PA OFFICE JENA, P O BOX 100537, 07705 JENA, GERMANY SN 1617-1381 EI 1618-1093 J9 J NAT CONSERV JI J. Nat. Conserv. PD DEC PY 2013 VL 21 IS 6 BP 423 EP 432 DI 10.1016/j.jnc.2013.06.002 PG 10 WC Biodiversity Conservation; Ecology SC Biodiversity & Conservation; Environmental Sciences & Ecology GA 258TS UT WOS:000327482200006 ER PT J AU Wood, MM Rajeev, L Gardner, JF AF Wood, Margaret M. Rajeev, Lara Gardner, Jeffrey F. TI Interactions of NBU1 IntN1 and Orf2x Proteins with Attachment Site DNA SO JOURNAL OF BACTERIOLOGY LA English DT Article ID ARM-TYPE SITES; BACTEROIDES CONJUGATIVE TRANSPOSON; PLASMID-LIKE FORMS; BACTERIOPHAGE-LAMBDA; BINDING-SITES; INSERTION ELEMENT; ESCHERICHIA-COLI; STRAND EXCHANGE; HIMA GENE; INTEGRASE AB NBU1 is a mobilizable transposon found in Bacteroides spp. Mobilizable transposons require gene products from coresident conjugative transposons for excision and transfer to recipient cells. The integration of NBU1 requires IntN1, which has been identified as a tyrosine recombinase, as well as Bacteroides host factor BHFa. Excision of NBU1 is a more complicated process, involving five element-encoded proteins (IntN1, Orf2, Orf2x, Orf3, and PrmN1) as well as a Bacteroides host factor and a cis-acting DNA sequence. Little has been known about what role the proteins play in excision, although IntN1 and Orf2x have been shown to be the only proteins absolutely required for detectable excision. To determine where IntN1 and Orf2x bind during the excision of NBU1, both proteins were partially purified and tested in DNase I footprinting experiments with the excisive attachment sites attL and attR. The results demonstrate that IntN1 binds to four core-type sites that flank the region of cleavage and strand exchange, as well as six arm-type sites. A unique feature of the system is the location of DR2a and DR2b arm-type sites immediately downstream of the attL core. The DR1a, DR1b, DR3a, and DR3b arm-type sites were shown to be required for in vitro integration of NBU1. In addition, we have identified one Orf2x binding site (O1) on attL as well as a dA+dT-rich upstream element that is required for Orf2x interactions with O1. C1 [Wood, Margaret M.; Gardner, Jeffrey F.] Univ Illinois, Dept Microbiol, Urbana, IL USA. [Rajeev, Lara] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Wood, MM (reprint author), Simmons Coll, Boston, MA 02115 USA. EM margaret.wood@simmons.edu OI Rajeev, Lara/0000-0002-0106-9195 NR 44 TC 2 Z9 2 U1 0 U2 0 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 DEC PY 2013 VL 195 IS 24 BP 5516 EP 5525 DI 10.1128/JB.01011-13 PG 10 WC Microbiology SC Microbiology GA 259SP UT WOS:000327546900011 PM 24097948 ER PT J AU Cha, M Wang, H Chung, D Bennetzen, JL Westpheling, J AF Cha, Minseok Wang, Hao Chung, Daehwan Bennetzen, Jeffrey L. Westpheling, Janet TI Isolation and bioinformatic analysis of a novel transposable element, ISCbe4, from the hyperthermophilic bacterium, Caldicellulosiruptor bescii SO JOURNAL OF INDUSTRIAL MICROBIOLOGY & BIOTECHNOLOGY LA English DT Article DE Transposable elements; ISCbe4; Caldicellulosiruptor bescii; Lactate dehydrogenase; Bioinformatics ID INSERTION SEQUENCES; PLANT BIOMASS; GENE; ALIGNMENT; GENOMES; SEARCH AB Caldicellulosiruptor bescii is an anaerobic thermophilic bacterium of special interest for use in the consolidated bioprocessing of plant biomass to biofuels. In the course of experiments to engineer pyruvate metabolism in C. bescii, we isolated a mutant of C. bescii that contained an insertion in the l-lactate dehydrogenase gene (ldh). PCR amplification and sequencing of the ldh gene from this mutant revealed a 1,609-bp insertion that contained a single open reading frame of 479 amino acids (1,440 bp) annotated as a hypothetical protein with unknown function. The ORF is flanked by an 8-base direct repeat sequence. Bioinformatic analysis indicated that this ORF is part of a novel transposable element, ISCbe4, which is only intact in the genus Caldicellulosiruptor, but has ancient relatives that are present in degraded (and previously unrecognized) forms across many bacterial and archaeal clades. C1 [Cha, Minseok; Wang, Hao; Chung, Daehwan; Bennetzen, Jeffrey L.; Westpheling, Janet] Univ Georgia, Dept Genet, Athens, GA 30602 USA. [Cha, Minseok; Wang, Hao; Chung, Daehwan; Bennetzen, Jeffrey L.; Westpheling, Janet] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN USA. RP Westpheling, J (reprint author), Univ Georgia, Dept Genet, Athens, GA 30602 USA. EM janwest@uga.edu RI Wang, Hao/C-7651-2009 OI Wang, Hao/0000-0002-9634-8778 FU Office of Biological and Environmental Research in the DOE Office of Science FX We thank Jennifer Copeland for outstanding technical assistance, and Robert Kelly and Sara Blumer-Schuette for providing the wild-type Caldicellulosiruptor species. The BioEnergy Science Center is a U.S. Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. This study was supported in part by resources and technical expertise from the Georgia Advanced Computing Resource Center, a partnership between the University of Georgia's Office of the Vice President for Research and Office of the Vice President for Information Technology. NR 31 TC 4 Z9 4 U1 2 U2 17 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1367-5435 EI 1476-5535 J9 J IND MICROBIOL BIOT JI J. Ind. Microbiol. Biotechnol. PD DEC PY 2013 VL 40 IS 12 BP 1443 EP 1448 DI 10.1007/s10295-013-1345-8 PG 6 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA 257SV UT WOS:000327407600011 PM 24081709 ER PT J AU Plucinski, KJ Lakshminarayana, G AF Plucinski, K. J. Lakshminarayana, G. TI CdBr2 nanocrystalline layers as nonlinear optical materials SO JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS LA English DT Article ID SINGLE-CRYSTALS; ELECTROOPTICS; CDI2-4H AB A new type of nanomaterial for optoelectronic is proposed. As such a material cleaved nanolayers of layered CdBr2 single crystals is chosen. A principal possibility to prepare thin hexagonal single crystalline layers of CdBr2 nanocrystals (possessing 6H polytype) with thickness up to several nanometers was shown. The studies of the optical absorption clearly show an occurrence of the blue spectral shift for the absorption edge up to 30 nm. During illumination by the 5 ns nitrogen laser at the wavelength at about 337 nm below the energy band gap it was established a substantial increase of the photoinduced absorption coefficient up to 25 cm(-1) at pump power density equal to about 1 GW cm(-2). The maximal photoinduced effect was observed for the thinnest film possessing thickness about 4 nm. The linear electrooptical effect was maximal at ambient temperature. C1 [Plucinski, K. J.] Mil Univ Technol, Dept Elect, Kaliskiego 2, PL-00908 Warsaw, Poland. [Lakshminarayana, G.] Los Alamos Natl Lab, Mat Sci & Technol Div MST 7, Los Alamos, NM 87545 USA. RP Plucinski, KJ (reprint author), Mil Univ Technol, Dept Elect, Kaliskiego 2, PL-00908 Warsaw, Poland. EM kpluc2006@wp.pl OI Gandham, Lakshminarayana/0000-0002-1458-9368 FU MTU [PBS-814] FX This work was supported in part by MTU through the Program PBS-814. NR 28 TC 0 Z9 0 U1 1 U2 20 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0957-4522 EI 1573-482X J9 J MATER SCI-MATER EL JI J. Mater. Sci.-Mater. Electron. PD DEC PY 2013 VL 24 IS 12 BP 5162 EP 5165 DI 10.1007/s10854-013-1539-x PG 4 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Engineering; Materials Science; Physics GA 253YZ UT WOS:000327127900074 ER PT J AU Maxwell, SL Culligan, BK Hutchison, JB Spencer, RB AF Maxwell, Sherrod L. Culligan, Brian K. Hutchison, Jay B. Spencer, Ronie B. TI Rapid fusion method for determination of actinides in fecal samples SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Rapid; Separation; Actinides; Isotopes; Bioassay; Fecal; Emergency ID PLASMA-MASS SPECTROMETRY; PLUTONIUM; AMERICIUM; SYSTEM; URINE AB A new rapid fusion method for the determination of actinides in fecal samples has been developed at the Savannah River National Laboratory that can be used for emergency response or routine bioassay analyses. If a radiological dispersive device, improvised nuclear device or nuclear accident occur, there will be an urgent need for rapid analyses of environmental, food and bioassay matrices. If an inhalation event occurs and there is confirmed radionuclide activity present via urine analyses of individuals, fecal analyses will typically be required to determine the soluble/insoluble fraction of actinides present as a result of the event to allow a more reliable estimate of radiological dose. The new method for actinides in fecal samples uses accelerated furnace heating, a rapid sodium hydroxide fusion method, a lanthanum fluoride matrix removal step, and a column separation process with stacked TEVA, TRU and DGA resin cartridges. The rapid fusion method provides rugged digestion of any refractory particles present, essential for reliable analysis of actinides in fecal samples. Alpha spectrometry was used to determine the actinide isotopes, but this method can be adapted for assay by inductively-coupled plasma mass spectrometry for actinide isotopes with longer half-lives that have sufficient mass to allow measurement. The method showed high chemical recoveries and effective removal of interferences. The determination of actinides in fecal samples can be performed in less than 12 h in an emergency with excellent quality for emergency samples. The new method, which is much less tedious and time-consuming than other reported methods, can be used for emergency or routine fecal sample analyses. This enables more timely estimates of radiological dose to be performed that utilize soluble/insoluble actinide ratios. C1 [Maxwell, Sherrod L.; Culligan, Brian K.; Hutchison, Jay B.; Spencer, Ronie B.] Savannah River Natl Lab, Aiken, SC 29808 USA. RP Maxwell, SL (reprint author), Savannah River Natl Lab, Bldg 735-B, Aiken, SC 29808 USA. EM sherrod.maxwell@srs.gov FU Department of Energy, DOE [DE-AC09-96SR18500] FX This work was performed under the auspices of the Department of Energy, DOE Contract No. DE-AC09-96SR18500. The authors wish to acknowledge Staci Britt, Jack Herrington and Becky Chavous for their assistance with this work. NR 17 TC 4 Z9 4 U1 3 U2 8 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 DEC PY 2013 VL 298 IS 3 BP 1533 EP 1542 DI 10.1007/s10967-013-2541-8 PG 10 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 255OA UT WOS:000327248400010 ER PT J AU Kapsimalis, R Glasgow, D Anderson, B Landsberger, S AF Kapsimalis, R. Glasgow, D. Anderson, B. Landsberger, S. TI The simultaneous determination of U-235 and Pu-239 using delayed neutron activation analysis SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Plutonium; Uranium; Delayed neutron activation analysis ID INDUCED FISSION; ELEMENTS; URANIUM AB Delayed neutron activation analysis (DNAA) remains one of the most sensitive methods of nondestructively determining fissile materials in a variety of sample matrices, provided that the samples contain only a single fissile component. This has historically been the limiting factor in many applications of DNAA, and often chemically destructive methods of analysis have needed to be utilized for many real-world samples. This work seeks to develop a method that will allow for DNAA to be utilized on samples containing multiple fissile components. Initial efforts, presented here, show that using a multivariate linear regression model to describe the delayed neutron emission profile of an irradiated sample allows for the concurrent determination of fissile nuclides in samples containing both U-235 and Pu-239, without chemical separations and using only a single counting step. C1 [Kapsimalis, R.; Landsberger, S.] Univ Texas Austin, Nucl Engn Teaching Lab, Austin, TX 78712 USA. [Glasgow, D.; Anderson, B.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Landsberger, S (reprint author), Univ Texas Austin, Nucl Engn Teaching Lab, Pickle Res Campus R-9000, Austin, TX 78712 USA. EM kapsimalisrj@ornl.gov; s.landsberger@mail.utexas.edu FU US Department of Energy [DE-AC05-00OR22725] FX This manuscript has been authored by the Oak Ridge National Laboratory, managed by UT-Battelle LLC under Contract No. DE-AC05-00OR22725 with the US Department of Energy. The US Government retains and the publisher, by accepting the article for publication, acknowledges that the US Government retains a nonexclusive, paid-up, irrevocable, worldwide license to publish or reproduce the published form of this manuscript, or allow others to do so, for US Government purposes. NR 8 TC 4 Z9 5 U1 2 U2 12 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 DEC PY 2013 VL 298 IS 3 BP 1721 EP 1726 DI 10.1007/s10967-013-2745-y PG 6 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 255OA UT WOS:000327248400033 ER PT J AU Smith, NA Czerwinski, KR AF Smith, Nicholas A. Czerwinski, Kenneth R. TI Speciation of the uranyl nitrate system via spectrophotometric titrations SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Uranyl nitrate; Spectroscopy; SIT; Stability constant ID URANIUM(VI); COMPLEXATION AB The speciation of the uranyl nitrate system has been studied previously with limited success producing a wide range of stability constant values. The current literature has values for the mononitrate species, with scattered data for higher nitrate species. Furthermore, the reported values vary with experimental method. The work presented here examines the stability of the uranyl/nitrate/perchlorate/water system via spectrophotometric titrations with a focus on the predominance of the uranyl dinitrate species at low nitrate concentrations. Stability constants were determined at ionic strengths ranging from 1 to 6 molal followed by refinement with the specific ion interaction theory. The zero ionic strength stability constant of the uranyl dinitrate species was refined as log beta (2,1)A(0)A = 3.37 +/- A 0.02 when including the stability constant for the uranyl mononitrate from Ahrland and 2.66 +/- A 0.02 without. These values are considerably higher than previous studies, which is attributed to the alternate speciation model used. The values generated in this work produce speciation diagrams that are consistent with published solvent extraction data of the uranyl nitrate system. C1 [Smith, Nicholas A.; Czerwinski, Kenneth R.] Univ Nevada, Las Vegas, NV 89154 USA. RP Smith, NA (reprint author), Argonne Natl Lab, 9700 S Cass Ave,Bldg 205, Argonne, IL 60439 USA. EM nick.smith@anl.gov NR 16 TC 0 Z9 0 U1 4 U2 17 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 DEC PY 2013 VL 298 IS 3 BP 1777 EP 1783 DI 10.1007/s10967-013-2595-7 PG 7 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 255OA UT WOS:000327248400040 ER PT J AU Ferrier, M Poineau, F Jarvinen, GD Czerwinski, KR AF Ferrier, Maryline Poineau, Frederic Jarvinen, Gordon D. Czerwinski, Kenneth R. TI Chemical and electrochemical behavior of metallic technetium in acidic media SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Technetium; Electrodissolution; Corrosion rate; Nitric acid; Hydrochloric acid ID SIMULATED WHITE INCLUSIONS; NITRIC-ACID; RU METALS; MO; DISSOLUTION; FUEL; ALLOYS; FORMS; RE; RH AB The chemical and electrochemical properties of technetium metal were studied in 1-6 M HX and in 1 M NaX (pH 1 and 2.5), X = Cl, NO3. The chemical dissolution rates of Tc metal were higher in HNO3 than in HCl (i.e. 8.63 x 10(-5) mol cm(-2) h(-1) in 6 M HNO3 versus 2.05 x 10(-9) mol cm(-2) h(-1) in 6 M HCl). The electrochemical dissolution rates in HNO3 and HCl were similar and mainly depended on the electrochemical potential and the acid concentration. The optimum dissolution of Tc metal was obtained in 1 M HNO3 at 1 V/AgAgCl (1.70 x 10(-3) mol cm(-2) h(-1)). The dissolution potentials of Tc metal in nitric acid were in the range of 0.596-0.832 V/AgAgCl. Comparison of Tc behavior with Mo and Ru indicated that in HNO3, the dissolution rate followed the order: Mo > Tc > Ru, and for dissolution potential the order: E (diss)(Ru) > E (diss)(Tc) > E (diss)(Mo). The corrosion products of Tc metal were analyzed in HCl solution by UV-Visible spectroscopy and showed the presence of TcO4 (-). The surface of the electrode was characterized by microscopic techniques; it indicated that Tc metal preferentially corroded at the scratches formed during the polishing and no oxide layer was observed. C1 [Ferrier, Maryline; Poineau, Frederic; Czerwinski, Kenneth R.] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA. [Jarvinen, Gordon D.] Los Alamos Natl Lab, Seaborg Inst, Los Alamos, NM 87545 USA. RP Ferrier, M (reprint author), Univ Nevada, Dept Chem, 4505 S Maryland Pkwy,POB 454009, Las Vegas, NV 89154 USA. EM ferrierm@unlv.nevada.edu FU United States Department of Energy (DOE); United States Department of Energy (DOE), Office of Nuclear Energy, through INL/BEA, LLS [00129169, DE-AC07-05ID14517] FX The authors thank Julie Bertoia and Trevor Low for outstanding laboratory management and health physics support. Funding for this research was provided by a NEUP grant from the United States Department of Energy (DOE), Office of Nuclear Energy, through INL/BEA, LLS, 00129169, Agreement No. DE-AC07-05ID14517. NR 20 TC 0 Z9 0 U1 2 U2 11 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 DEC PY 2013 VL 298 IS 3 BP 1809 EP 1817 DI 10.1007/s10967-013-2530-y PG 9 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 255OA UT WOS:000327248400044 ER PT J AU Harvey, SD Liezers, M Antolick, KC Garcia, BJ Sweet, LE Carman, AJ Eiden, GC AF Harvey, Scott D. Liezers, Martin Antolick, Kathryn C. Garcia, Ben J. Sweet, Luke E. Carman, April J. Eiden, Gregory C. TI Porous chromatographic materials as substrates for preparing synthetic nuclear explosion debris particles SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Synthetic nuclear explosion debris; Nuclear forensics; Trace metals analysis; Controlled-pore glass; Core-shell silica; Matrix sequestration ID SILICA; NANOPARTICLES; CANCER; PHASE; GLASS AB Several porous chromatographic materials were investigated as synthetic substrates for preparing surrogate nuclear explosion debris particles. Eighteen metals, including some of forensic interest, were loaded onto materials by immersing them in metal solutions (556 mg/L of each metal) to fill the pores, applying gentle heat (110 A degrees C) to drive off water, and then treating them at high temperatures (up to 800 A degrees C) in air to form less soluble metal species. High-boiling-point metals were uniformly loaded on spherical controlled-pore glass to emulate early fallout, whereas low-boiling-point metals were loaded on core-shell silica to represent coated particles formed later in the nuclear fallout-formation process. Analytical studies characterized material balance and the formation of recalcitrant species. Metal loading was 1.5-3 times higher than expected from the pore volume alone, a result attributed to surface coating. Most metals were passively loaded; that is, solutions filled the pores without active metal discrimination. However, niobium and tin concentrations were lower in solutions after pore filling, and were found in elevated concentrations in the final products, indicating selective loading. High-temperature treatments caused reduced solubility of several metals, and the loss of some volatile species (rhenium and tellurium). Sample preparation reproducibility was high (the inter- and intra-batch relative standard deviations were 7.8 and 0.84 %, respectively) indicating suitability for use as a working standard for analytical methods development. We anticipate future standardized radionuclide-loaded materials will find use in radioanalytical methods development and/or serve as a starting material for the synthesis of more complex nuclear explosion debris forms (e.g., Trinitite). C1 [Harvey, Scott D.; Liezers, Martin; Antolick, Kathryn C.; Garcia, Ben J.; Sweet, Luke E.; Carman, April J.; Eiden, Gregory C.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Harvey, SD (reprint author), Pacific NW Natl Lab, MSIN P7-50,POB 999, Richland, WA 99352 USA. EM scott.harvey@pnnl.gov FU National Nuclear Security Administration, Office of Nonproliferation and Engineering, NA-22 under the U.S. Department of Energy (DOE) [DE-AC05-75RLO1830] FX The National Nuclear Security Administration, Office of Nonproliferation and Engineering, NA-22, supported this work under an Interagency Agreement with the U.S. Department of Energy (DOE) under Contract DE-AC05-75RLO1830. The views, opinions, and findings contained within this paper are those of the authors and should not be construed as an official position, policy, or decision of the DOE or NA-22 unless designated by other documentation. The authors wish to thank Tony Kao of Phenomenex for facilitating purchase of bulk Kinetex HELIC core-shell silica and providing Brunauer, Emmett, and Teller characterization data for this material. NR 28 TC 3 Z9 3 U1 4 U2 10 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 DEC PY 2013 VL 298 IS 3 BP 1885 EP 1898 DI 10.1007/s10967-013-2563-2 PG 14 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 255OA UT WOS:000327248400053 ER PT J AU Maxwell, SL Culligan, BK Hutchison, JB Utsey, RC McAlister, DR AF Maxwell, Sherrod L. Culligan, Brian K. Hutchison, Jay B. Utsey, Robin C. McAlister, Daniel R. TI Rapid determination of Po-210 in water samples SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY LA English DT Article DE Po-210; Water; Rapid; Separation; Emergency; Actinides; Microprecipitation; Alpha spectrometry; Well water ID ENVIRONMENTAL MATERIALS; PB-210; HEALTH AB A new rapid method for the determination of Po-210 in water samples has been developed at the Savannah River National Laboratory (SRNL) that can be used for emergency response or routine water analyses. If a radiological dispersive device event or a radiological attack associated with drinking water supplies occurs, there will be an urgent need for rapid analyses of water samples, including drinking water, ground water and other water effluents. Current analytical methods for the assay of Po-210 in water samples have typically involved spontaneous auto-deposition of Po-210 onto silver or other metal disks followed by counting by alpha spectrometry. The auto-deposition times range from 90 min to 24 h or more, at times with yields that may be less than desirable. If sample interferences are present, decreased yields and degraded alpha spectrums can occur due to unpredictable thickening in the deposited layer. Separation methods have focused on the use of Sr Resin (TM), often in combination with Pb-210 analysis. A new rapid method for Po-210 in water samples has been developed at the SRNL that utilizes a rapid calcium phosphate co-precipitation method, separation using DGA Resin(A (R)) (N,N,N',N' tetraoctyldiglycolamide extractant-coated resin, Eichrom Technologies or Triskem-International), followed by rapid microprecipitation of Po-210 using bismuth phosphate for counting by alpha spectrometry. This new method can be performed quickly with excellent removal of interferences, high chemical yields and very good alpha peak resolution, eliminating any potential problems with the alpha source preparation for emergency or routine samples. A rapid sequential separation method to separate Po-210 and actinide isotopes was also developed. This new approach, rapid separation with DGA resin plus microprecipitation for alpha source preparation, is a significant advance in radiochemistry for the rapid determination of Po-210. C1 [Maxwell, Sherrod L.; Culligan, Brian K.; Hutchison, Jay B.; Utsey, Robin C.] Savannah River Natl Lab, Aiken, SC 29808 USA. [McAlister, Daniel R.] PG Res Fdn Inc, Lisle, IL 60532 USA. RP Maxwell, SL (reprint author), Savannah River Natl Lab, Bldg 735-B, Aiken, SC 29808 USA. EM sherrod.maxwell@srs.gov FU Department of Energy, DOE [DE-AC09-96SR18500] FX This work was performed under the auspices of the Department of Energy, DOE Contract No. DE-AC09-96SR18500. The authors wish to acknowledge Rebecca Chavous, Jack Herrington and Staci Britt for their assistance with this work, as well as Dr. Dave Diprete of SRNL for providing the 210Po standard used in this work. The work by Dr. Dan McAlister at PG Research Foundation is very much appreciated. NR 18 TC 4 Z9 4 U1 2 U2 16 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 DEC PY 2013 VL 298 IS 3 BP 1977 EP 1989 DI 10.1007/s10967-013-2644-2 PG 13 WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science & Technology SC Chemistry; Nuclear Science & Technology GA 255OA UT WOS:000327248400064 ER PT J AU Hester, LL Wilce, MA Gill, SA Disler, SL Collins, P Crawford, G AF Hester, Laura L. Wilce, Maureen A. Gill, Sarah A. Disler, Sheri L. Collins, Pamela Crawford, Gregory TI Roles of the State Asthma Program in Implementing Multicomponent, School-Based Asthma Interventions SO JOURNAL OF SCHOOL HEALTH LA English DT Article DE asthma; school-based interventions; evaluability assessment ID MANAGING ASTHMA; HEALTH CENTERS; MANAGEMENT AB BACKGROUNDAsthma is a leading chronic childhood disease in the United States and a major contributor to school absenteeism. Evidence suggests that multicomponent, school-based asthma interventions are a strategic way to address asthma among school-aged children. The Centers for Disease Control and Prevention (CDC) encourages the 36 health departments (34 states, District of Columbia, and Puerto Rico) in the National Asthma Control Program (NACP) to implement multicomponent, school-based asthma interventions on a larger scale. METHODSTo gain a better understanding of replicable best practices for state-coordinated asthma interventions in schools, an NACP evaluation team conducted evaluability assessments of promising interventions run by state asthma programs in Louisiana, Indiana, and Utah. RESULTSThe team found that state asthma programs play a critical role in implementing school-based asthma interventions due to their ability to (1) use statewide surveillance data to identify asthma trends and address disparities; (2) facilitate connections between schools, school systems, and school-related community stakeholders; (3) form state-level connections; (4) translate policies into action; (5) provide resources and public health practice information to schools and school systems; (6) monitor and evaluate implementation. CONCLUSIONSThis article presents evaluability assessment findings and illustrates state roles using examples from the 3 participating state asthma programs. C1 [Hester, Laura L.] Ctr Dis Control & Prevent, Natl Ctr Environm Hlth, Air Pollut & Resp Hlth Branch, ORISE,CDC Res Program, Atlanta, GA 30341 USA. [Wilce, Maureen A.; Gill, Sarah A.; Disler, Sheri L.; Collins, Pamela; Crawford, Gregory] Ctr Dis Control & Prevent, Natl Ctr Environm Hlth, Air Pollut & Resp Hlth Branch, Atlanta, GA 30341 USA. RP Wilce, MA (reprint author), Ctr Dis Control & Prevent, Natl Ctr Environm Hlth, Air Pollut & Resp Hlth Branch, 4770 BufordHwy,Mailstop F60, Atlanta, GA 30341 USA. EM llhester@live.unc.edu; muw9@cdc.gov; iqv2@cdc.gov; sjd9@cdc.gov; jng4@cdc.gov; glc8@cdc.gov FU Intramural CDC HHS [CC999999] NR 23 TC 3 Z9 3 U1 2 U2 7 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0022-4391 EI 1746-1561 J9 J SCHOOL HEALTH JI J. Sch. Health PD DEC PY 2013 VL 83 IS 12 BP 833 EP 841 DI 10.1111/josh.12101 PG 9 WC Education & Educational Research; Education, Scientific Disciplines; Health Care Sciences & Services; Public, Environmental & Occupational Health SC Education & Educational Research; Health Care Sciences & Services; Public, Environmental & Occupational Health GA 255PD UT WOS:000327251400001 PM 24261517 ER PT J AU Neisius, A Wang, AJ Wang, C Nguyen, G Tsivian, M Kuntz, NJ Astroza, GM Lowry, C Toncheva, G Yoshizumi, TT Preminger, GM Ferrandino, MN Lipkin, ME AF Neisius, Andreas Wang, Agnes J. Wang, Chu Giao Nguyen Tsivian, Matvey Kuntz, Nicholas J. Astroza, Gaston M. Lowry, Carolyn Toncheva, Greta Yoshizumi, Terry T. Preminger, Glenn M. Ferrandino, Michael N. Lipkin, Michael E. TI Radiation Exposure in Urology: A Genitourinary Catalogue for Diagnostic Imaging SO JOURNAL OF UROLOGY LA English DT Article DE urology; computerized tomography; radiation; dose-response relationship; risk ID EFFECT TRANSISTOR TECHNOLOGY; COMPUTED-TOMOGRAPHY; UNITED-STATES; CANCER-RISKS; MONTE-CARLO; CT; UROLITHIASIS; DOSIMETRY; PROTOCOLS; PHANTOMS AB Purpose: Computerized tomography use increased exponentially in the last 3 decades, and it is commonly used to evaluate many urological conditions. Ionizing radiation exposure from medical imaging is linked to the risk of malignancy. We measured the organ and calculated effective doses of different studies to determine whether the dose-length product method is an accurate estimation of radiation exposure. Materials and Methods: An anthropomorphic male phantom validated for human organ dosimetry measurements was used to determine radiation doses. High sensitivity metal oxide semiconductor field effect transistor dosimeters were placed at 20 organ locations to measure specific organ doses. For each study the phantom was scanned 3 times using our institutional protocols. Organ doses were measured and effective doses were calculated on dosimetry. Effective doses measured by a metal oxide semiconductor field effect transistor dosimeter were compared to calculated effective doses derived from the dose-length product. Results: The mean +/- SD effective dose on dosimetry for stone protocol, chest and abdominopelvic computerized tomography, computerized tomography urogram and renal cell carcinoma protocol computerized tomography was 3.04 +/- 0.34, 4.34 +/- 0.27, 5.19 +/- 0.64, 9.73 +/- 0.71 and 11.42 +/- 0.24 mSv, respectively. The calculated effective dose for these studies Was 3.33, 2.92, 5.84, 9.64 and 10.06 mSv, respectively (p = 0.8478). Conclusions: The effective dose varies considerable for different urological computerized tomography studies. Renal stone protocol computerized tomography shows the lowest dose, and computerized tomography urogram and the renal cell carcinoma protocol accumulate the highest effective doses. The calculated effective dose derived from the dose-length product is a reasonable estimate of patient radiation exposure. C1 [Neisius, Andreas; Wang, Agnes J.; Tsivian, Matvey; Kuntz, Nicholas J.; Preminger, Glenn M.; Ferrandino, Michael N.; Lipkin, Michael E.] Duke Univ, Med Ctr, Div Urol Surg, Durham, NC 27710 USA. [Wang, Chu; Giao Nguyen; Lowry, Carolyn; Yoshizumi, Terry T.] Duke Univ, Med Ctr, Duke Radiat Dosimetry Lab, Durham, NC 27710 USA. [Neisius, Andreas] Univ Med Mainz, Dept Urol, Mainz, Germany. [Astroza, Gaston M.] Catholic Univ Chile, Santiago, Chile. [Toncheva, Greta] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Lipkin, ME (reprint author), Duke Univ, Med Ctr, Div Urol Surg, DUMC 3167, Durham, NC 27710 USA. EM michael.lipkin@duke.edu FU Ferdinand Eisenberger Grant of the Deutsche Gesellschaft fur Urologie [NeA1/FE-11]; Endourological Society; Cook Urological FX Supported by Ferdinand Eisenberger Grant of the Deutsche Gesellschaft fur Urologie ID NeA1/FE-11 (AN), the Endourological Society and Cook Urological (GMA). NR 30 TC 10 Z9 10 U1 0 U2 8 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0022-5347 EI 1527-3792 J9 J UROLOGY JI J. Urol. PD DEC PY 2013 VL 190 IS 6 BP 2117 EP 2123 DI 10.1016/j.juro.2013.06.013 PG 7 WC Urology & Nephrology SC Urology & Nephrology GA 258EC UT WOS:000327441000051 PM 23764073 ER PT J AU Laidler, JR Shugart, JA Cady, SL Bahjat, KS Stedman, KM AF Laidler, James R. Shugart, Jessica A. Cady, Sherry L. Bahjat, Keith S. Stedman, Kenneth M. TI Reversible Inactivation and Desiccation Tolerance of Silicified Viruses SO JOURNAL OF VIROLOGY LA English DT Article ID EXTREMOPHILIC ARCHAEA; BIOGEOGRAPHY; SEQUENCES; MARINE AB Long-distance host-independent virus dispersal is poorly understood, especially for viruses found in isolated ecosystems. To demonstrate a possible dispersal mechanism, we show that bacteriophage T4, archaeal virus Sulfolobus spindle-shaped virus Kamchatka, and vaccinia virus are reversibly inactivated by mineralization in silica under conditions similar to volcanic hot springs. In contrast, bacteriophage PRD1 is not silicified. Moreover, silicification provides viruses with remarkable desiccation resistance, which could allow extensive aerial dispersal. C1 [Laidler, James R.; Stedman, Kenneth M.] Portland State Univ, Dept Biol, Ctr Life Extreme Environm, Portland, OR 97207 USA. [Shugart, Jessica A.; Bahjat, Keith S.] Providence Canc Ctr, Robert W Franz Canc Res Ctr, Earle A Chiles Res Inst, Portland, OR USA. [Cady, Sherry L.] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA. RP Stedman, KM (reprint author), Portland State Univ, Dept Biol, Ctr Life Extreme Environm, Portland, OR 97207 USA. EM kstedman@pdx.edu FU Portland State University; NASA Astrobiology Institute's Director's Discretionary Fund [NNA11AC01G]; National Science Foundation Integrative Graduate Education and Research Traineeship (NSF-IGERT) fellowship FX This work was supported by Portland State University, the NASA Astrobiology Institute's Director's Discretionary Fund (grant number NNA11AC01G), and a National Science Foundation Integrative Graduate Education and Research Traineeship (NSF-IGERT) fellowship (to J.R.L.). NR 23 TC 2 Z9 2 U1 1 U2 10 PU AMER SOC MICROBIOLOGY PI WASHINGTON PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA SN 0022-538X EI 1098-5514 J9 J VIROL JI J. Virol. PD DEC PY 2013 VL 87 IS 24 BP 13927 EP 13929 DI 10.1128/JVI.02825-13 PG 3 WC Virology SC Virology GA 258EZ UT WOS:000327443300080 PM 24109222 ER PT J AU Weier, JF Hartshorne, C Nguyen, HN Baumgartner, A Polyzos, AA Lemke, KH Zeng, H Weier, HUG AF Weier, Jingly F. Hartshorne, Christy Ha Nam Nguyen Baumgartner, Adolf Polyzos, Aris A. Lemke, Kalistyn H. Zeng, Hui Weier, Heinz-Ulrich G. TI Analysis of human invasive cytotrophoblasts using multicolor fluorescence in situ hybridization SO METHODS LA English DT Article DE Placenta; Cytotrophoblast; Aneuploidy; In situ hybridization; DNA probes ID CONFINED PLACENTAL MOSAICISM; SPONTANEOUS-ABORTIONS; DNA AMPLIFICATION; CELL-CYCLE; PROBES; TROPHOBLAST; KARYOTYPE; ENDOREDUPLICATION; ABNORMALITIES; CHROMOSOMES AB Multicolor fluorescence in situ hybridization, or FISH, is a widely used method to assess fixed tissues or isolated cells for numerical and structural chromosome aberrations. Unlike other screening procedures which provide average chromosome numbers for heterogeneous samples, FISH is a sensitive cell-by-cell method to analyze the distribution of abnormal cells in complex tissues. Here, we applied FISH to characterize chromosomal composition of a rare, but very important class of human cells that stabilize the fetal-maternal interface connecting the placenta to the uterine wall during early pregnancy, called invasive cytotrophoblasts (iCTBs). Combining differently-labeled, chromosome-specific DNA probes, we were able to unambiguously determine the number of up to six different autosomes and gonosomes in individual cell nuclei from iCTBs selected on the basis of their invasive behavior. In this manuscript, we describe a method for generation of iCTBs from placental villi, and provide the complete workflow of our FISH experiments including a detailed description of reagents and a trouble-shooting guide. We also include an in-depth discussion of the various types and sources of DNA probes which have evolved considerably in the last two decades. Thus, this communication represents both a complete guide as well as a valuable resource, intended to allow an average laboratory to reproduce the experiments and minimize the amount of specialized, and often costly, equipment. (C) 2013 Elsevier Inc. All rights reserved. C1 [Weier, Jingly F.; Baumgartner, Adolf; Polyzos, Aris A.; Lemke, Kalistyn H.; Zeng, Hui; Weier, Heinz-Ulrich G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Weier, Jingly F.; Hartshorne, Christy; Ha Nam Nguyen; Baumgartner, Adolf] Univ Calif San Francisco, Dept Obstet & Gynecol, San Francisco, CA 94143 USA. RP Weier, HUG (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, MS 977,1 Cyclotron Rd, Berkeley, CA 94720 USA. EM JLFung@lbl.gov; doublehelix80@gmail.com; hnguye56@live.johnshopkins.edu; a.baumgartner@bradford.ac.uk; aapolyzos@lbl.gov; lemke.kalistyn@gmail.com; zenghui99@gmail.com; UGWeier@lbl.gov FU NIH [HD41425, CA168345, HD45736, CA136685]; Earnest Orlando Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; University of California Discovery Program [BIO03-10414] FX The skillful assistance of guests and staff of the Weier laboratory, LBNL, is gratefully acknowledged. This work was supported in parts by NIH Grants HD41425, CA168345, HD45736, CA136685 and CA168345 carried out at the Earnest Orlando Lawrence Berkeley National Laboratory under contract DE-AC02-05CH11231. A.B. was supported in part by a Grant from the University of California Discovery Program (BIO03-10414 to JFW). NR 42 TC 0 Z9 0 U1 0 U2 4 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1046-2023 EI 1095-9130 J9 METHODS JI Methods PD DEC 1 PY 2013 VL 64 IS 2 BP 160 EP 168 DI 10.1016/j.ymeth.2013.05.021 PG 9 WC Biochemical Research Methods; Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 260AM UT WOS:000327567400010 PM 23748112 ER PT J AU Weng, KC Hashizume, R Noble, CO Serwer, LP Drummond, DC Kirpotin, DB Kuwabara, AM Chao, LX Chen, FF James, CD Park, JW AF Weng, Kevin C. Hashizume, Rintaro Noble, Charles O. Serwer, Laura P. Drummond, Daryl C. Kirpotin, Dmitri B. Kuwabara, Anne M. Chao, Lucy X. Chen, Fanqing F. James, Charles D. Park, John W. TI Convection-enhanced delivery of targeted quantum dot-immunoliposome hybrid nanoparticles to intracranial brain tumor models SO NANOMEDICINE LA English DT Article DE brain tumor model; convection-enhanced delivery; drug delivery system; immunoliposome; in vivo imaging; nanomedicine; quantum dot; targeted cancer therapy; targeted nanoparticle ID PEGYLATED LIPOSOMAL DOXORUBICIN; DRUG-DELIVERY; RODENT BRAINS; REAL-TIME; IN-VIVO; EFFICACY; INTERNALIZATION; GLIOBLASTOMA; XENOGRAFTS; INHIBITOR AB Aim: The aim of this work is to evaluate combining targeting strategy and convection-enhanced delivery in brain tumor models by imaging quantum dot-immunoliposome hybrid nanoparticles. Materials & methods: An EGF receptor-targeted, quantum dot-immunoliposome hybrid nanoparticle (QD-IL) was synthesized. In vitro uptake was measured by flow cytometry and intracellular localization was imaged by confocal microscopy. In the in vivo study, QD-ILs were delivered to intracranial xenografts via convection-enhanced delivery and fluorescence was monitored noninvasively in real-time. Results: QD-ILs exhibited specific and efficient uptake in vitro and exhibited approximately 1.3- to 5.0-fold higher total fluorescence compared with nontargeted counterpart in intracranial brain tumor xenografts in vivo. Conclusion: QD-ILs serve as an effective imaging agent in vitro and in vivo, and the data suggest that ligand-directed liposomal nanoparticles in conjunction with convection-enhanced delivery may offer therapeutic benefits for glioblastoma treatment as a result of specific and efficient uptake by malignant cells. C1 [Weng, Kevin C.; Park, John W.] UCSF Helen Diller Family, Ctr Comprehens Canc, San Francisco, CA 94115 USA. [Hashizume, Rintaro; Serwer, Laura P.; James, Charles D.] Univ Calif San Francisco, Dept Neurol Surg, San Francisco, CA 94158 USA. [Hashizume, Rintaro; Serwer, Laura P.; James, Charles D.] Univ Calif San Francisco, Brain Tumor Res Ctr, San Francisco, CA 94158 USA. [Noble, Charles O.; Drummond, Daryl C.; Kirpotin, Dmitri B.] Hermes Biosci, San Francisco, CA 94080 USA. [Kuwabara, Anne M.; Chao, Lucy X.] Univ Calif Berkeley, Dept Mol Cell Biol, Berkeley, CA 94720 USA. [Chen, Fanqing F.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Park, JW (reprint author), UCSF Helen Diller Family, Ctr Comprehens Canc, San Francisco, CA 94115 USA. EM jpark@cc.ucsf.edu FU National Cancer Institute [NIH P50 CA 58207-01, NIH P50 CA CA097257, NIH U54 CA90788]; Delores R Malone American Brain Tumor Association; National Cancer Institute Cancer Center; DOD BCRP [BC045345]; Agilent Technologies Foundation [NA270, 09-US-270] FX This work was supported by grants from the National Cancer Institute (NIH P50 CA 58207-01, NIH P50 CA CA097257 and NIH U54 CA90788). KC Weng is supported by the Delores R Malone American Brain Tumor Association Fellowship Award and the National Cancer Institute Cancer Center Support Grants Pilot Program. FF Chen is supported by the DOD BCRP BC045345 grant and Agilent Technologies Foundation Gift#NA270 and Gift#09-US-270. CO Noble, DC Drummond and DB Kirpotin are equity holders of Merrimack Pharmaceuticals, Inc. JW Park is a patent holder with the University of California, USA, and an advisor and equity holder of Merrimack Pharmaceuticals, Inc. The authors have no other relevant affiliations or financial involvement with any organization or entity with a financial interest in or financial conflict with the subject matter or materials discussed in the manuscript apart from those disclosed. NR 36 TC 5 Z9 5 U1 3 U2 21 PU FUTURE MEDICINE LTD PI LONDON PA UNITEC HOUSE, 3RD FLOOR, 2 ALBERT PLACE, FINCHLEY CENTRAL, LONDON, N3 1QB, ENGLAND SN 1743-5889 EI 1748-6963 J9 NANOMEDICINE-UK JI Nanomedicine PD DEC PY 2013 VL 8 IS 12 BP 1913 EP 1925 DI 10.2217/nnm.12.209 PG 13 WC Biotechnology & Applied Microbiology; Nanoscience & Nanotechnology SC Biotechnology & Applied Microbiology; Science & Technology - Other Topics GA 257JM UT WOS:000327379600006 PM 23631502 ER PT J AU Hu, YY Liu, ZG Nam, KW Borkiewicz, OJ Cheng, J Hua, X Dunstan, MT Yu, XQ Wiaderek, KM Du, LS Chapman, KW Chupas, PJ Yang, XQ Grey, CP AF Hu, Yan-Yan Liu, Zigeng Nam, Kyung-Wan Borkiewicz, Olaf J. Cheng, Jun Hua, Xiao Dunstan, Matthew T. Yu, Xiqian Wiaderek, Kamila M. Du, Lin-Shu Chapman, Karena W. Chupas, Peter J. Yang, Xiao-Qing Grey, Clare P. TI Origin of additional capacities in metal oxide lithium-ion battery electrodes SO NATURE MATERIALS LA English DT Article ID LI BATTERIES; NANO-IONICS; STORAGE; NANOCOMPOSITES; FLUORIDES; RUO2; CELL AB Metal fluorides/oxides (MFx/MxOy) are promising electrodes for lithium-ion batteries that operate through conversion reactions. These reactions are associated with much higher energy densities than intercalation reactions. The fluorides/oxides also exhibit additional reversible capacity beyond their theoretical capacity through mechanisms that are still poorly understood, in part owing to the difficulty in characterizing structure at the nanoscale, particularly at buried interfaces. This study employs high-resolution multinuclear/multidimensional solid-state NMR techniques, with in situ synchrotron-based techniques, to study the prototype conversion material RuO2. The experiments, together with theoretical calculations, show that a major contribution to the extra capacity in this system is due to the generation of LiOH and its subsequent reversible reaction with Li to form Li2O and LiH. The research demonstrates a protocol for studying the structure and spatial proximities of nanostructures formed in this system, including the amorphous solid electrolyte interphase that grows on battery electrodes. C1 [Hu, Yan-Yan; Liu, Zigeng; Cheng, Jun; Hua, Xiao; Dunstan, Matthew T.; Grey, Clare P.] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England. [Nam, Kyung-Wan; Yu, Xiqian; Yang, Xiao-Qing] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Borkiewicz, Olaf J.; Wiaderek, Kamila M.; Chapman, Karena W.; Chupas, Peter J.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA. [Du, Lin-Shu; Grey, Clare P.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. RP Hu, YY (reprint author), Univ Cambridge, Dept Chem, Lensfield Rd, Cambridge CB2 1EW, England. EM cpg27@cam.ac.uk RI Nam, Kyung-Wan/B-9029-2013; Cheng, Jun/I-7451-2012; Hu, Yan-Yan/A-1795-2015; Nam, Kyung-Wan/E-9063-2015; Hua, Xiao/M-4896-2015; Yu, Xiqian/B-5574-2014 OI Nam, Kyung-Wan/0000-0001-6278-6369; Hu, Yan-Yan/0000-0003-0677-5897; Nam, Kyung-Wan/0000-0001-6278-6369; Hua, Xiao/0000-0002-8673-5678; Yu, Xiqian/0000-0001-8513-518X FU North Eastern Center for Chemical Energy Storage, an Energy Frontier Research Center; US Department of Energy, Office of Science, and Office of Basic Energy Sciences [DE-SC0001294]; US DOE [DE-AC02-06CH11357]; US DOE, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; Newton International Fellowship from the Royal Society; Marie Curie International Incoming Fellowship [PIIF-GA-2011_299341] FX This research was supported as part of the North Eastern Center for Chemical Energy Storage, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, and Office of Basic Energy Sciences under Award Number DE-SC0001294. Work done at Argonne and 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. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the US DOE, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. Y-Y.H. acknowledges support from a Newton International Fellowship from the Royal Society and a Marie Curie International Incoming Fellowship (PIIF-GA-2011_299341). We thank A. Van der Ven (University of Michigan) and M. Leskes (University of Cambridge) for constructive discussions. NR 37 TC 200 Z9 201 U1 54 U2 414 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 DEC PY 2013 VL 12 IS 12 BP 1130 EP 1136 DI 10.1038/NMAT3784 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA 258KO UT WOS:000327458400022 PM 24185759 ER PT J AU Grinstein, S Baselga, M Boscardin, M Christophersen, M Da Via, C Dalla Betta, GF Darbo, G Fadeyev, V Fleta, C Gemme, C Grenier, P Jimenez, A Lopez, I Micelli, A Nelist, C Parker, S Pellegrini, G Phlips, B Pohl, DL Sadrozinski, HFW Sicho, P Tsiskaridze, S AF Grinstein, S. Baselga, M. Boscardin, M. Christophersen, M. Da Via, C. Dalla Betta, G. -F. Darbo, G. Fadeyev, V. Fleta, C. Gemme, C. Grenier, P. Jimenez, A. Lopez, I. Micelli, A. Nelist, C. Parker, S. Pellegrini, G. Phlips, B. Pohl, D. -L. Sadrozinski, H. F. -W. Sicho, P. Tsiskaridze, S. TI Beam test studies of 3D pixel sensors irradiated non-uniformly for the ATLAS forward physics detector SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 9th International Conference on Radiation Effects on Semiconductor Materials, Detectors and Devices (RESMDD) CY OCT 09-12, 2012 CL Dipartimento Fis Astronomia, Sezione Astronomia Sci Spazio, Florence, ITALY SP Univ Studi Firenze HO Dipartimento Fis Astronomia, Sezione Astronomia Sci Spazio DE ATLAS upgrade; Pixel detectors; 3D pixels; Radiation hardness; High energy physics AB Pixel detectors with cylindrical electrodes that penetrate the silicon substrate (so called 3D detectors) offer advantages over standard planar sensors in terms of radiation hardness, since the electrode distance is decoupled from the bulk thickness. In recent years significant progress has been made in the development of 3D sensors, which culminated in the sensor production for the ATLAS Insertable B-Layer (IBL) upgrade carried out at CNM (Barcelona, Spain) and FBK (Trento, Italy). Based on thin success, the ATLAS Forward Physics (APP) experiment has selected the 3D pixel sensor technology for the tracking detector. The APP project presents a new challenge due to the need for a reduced dead area with respect to IBL, and the in-homogeneous nature of the radiation dose distribution in the sensor. Electrical characterization of the first AFP prototypes and beam test studies of 3D pixel devices irradiated non-uniformly are presented in this paper. (C) 2013 Elsevier By. All rights reserved, C1 [Grinstein, S.; Jimenez, A.; Lopez, I.; Micelli, A.; Tsiskaridze, S.] ICREA, Barcelona, Spain. [Grinstein, S.; Jimenez, A.; Lopez, I.; Micelli, A.; Tsiskaridze, S.] IFAE, Barcelona, Spain. [Baselga, M.; Fleta, C.; Pellegrini, G.] CSIC, Ctr Nacl Microelect, CNM IMB, Barcelona, Spain. [Boscardin, M.] Fdn Bruno Kessler, FBK CMM, Trento, Italy. [Christophersen, M.; Phlips, B.] US Naval Res Lab, Washington, DC USA. [Da Via, C.] Univ Manchester, Sch Phys & Astron, Manchester, Lancs, England. [Dalla Betta, G. -F.; Gemme, C.] Univ Trent, Trento, Italy. [Dalla Betta, G. -F.; Gemme, C.] Ist Nazl Fis Nucl, I-38050 Trento, Italy. [Darbo, G.; Nelist, C.] Ist Nazl Fis Nucl, Sez Genova, I-16146 Genoa, Italy. [Fadeyev, V.; Sadrozinski, H. F. -W.] Univ Calif Santa Cruz, Santa Cruz Inst Particle Phys, Santa Cruz, CA 95064 USA. [Grenier, P.] SLAC Natl Accelerator Lab, Menlo Pk, CA USA. [Parker, S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Univ Hawaii, Berkeley, CA 94720 USA. [Pohl, D. -L.] Univ Bonn, Bonn, Germany. [Sicho, P.] ASCR, Inst Phys, Vvi, Prague, Czech Republic. RP Grinstein, S (reprint author), ICREA, Barcelona, Spain. EM sgrinstein@ifae.es RI Boscardin, Maurizio/A-4420-2014; Fleta, Celeste/D-7303-2014; Dalla Betta, Gian-Franco/I-1783-2012; Christophersen, Marc/B-6795-2008; Grinstein, Sebastian/N-3988-2014; Pellegrini, Giulio/F-4921-2011; OI Fleta, Celeste/0000-0002-6591-6744; Dalla Betta, Gian-Franco/0000-0001-5516-9282; Grinstein, Sebastian/0000-0002-6460-8694; Pellegrini, Giulio/0000-0002-1606-3546; Baselga, Marta/0000-0002-1533-0876 NR 13 TC 11 Z9 11 U1 0 U2 4 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD DEC 1 PY 2013 VL 730 BP 28 EP 32 DI 10.1016/j.nima.2013.03.064 PG 5 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA 251QE UT WOS:000326944100007 ER PT J AU Obertino, M Solano, A Alagoz, E Andresen, J Arndt, K Bolla, G Bortoletto, D Boscardin, M Brosius, R Bubna, M Dalla Betta, GF Jensen, F Krzywda, A Kumar, A Kwan, S Lei, CM Menasce, D Moroni, L Ngadiuba, J Osipenkov, I Perera, L Povoli, M Prosser, A Rivera, R Shipsey, I Tan, P Terzo, S Uplegger, L Wagner, S Pereira, AV Dinardo, M AF Obertino, M. Solano, A. Alagoz, E. Andresen, J. Arndt, K. Bolla, G. Bortoletto, D. Boscardin, M. Brosius, R. Bubna, M. Dalla Betta, G. -F. Jensen, F. Krzywda, A. Kumar, A. Kwan, S. Lei, C. M. Menasce, D. Moroni, L. Ngadiuba, J. Osipenkov, I. Perera, L. Povoli, M. Prosser, A. Rivera, R. Shipsey, I. Tan, P. Terzo, S. Uplegger, L. Wagner, S. Pereira, A. Vilela Dinardo, M. TI Performance of CMS 3D silicon pixel detectors before and after irradiation SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 9th International Conference on Radiation Effects on Semiconductor Materials, Detectors and Devices (RESMDD) CY OCT 09-12, 2012 CL Dipartimento Fis Astronomia, Sezione Astronomia Sci Spazio, Florence, ITALY SP Univ Studi Firenze HO Dipartimento Fis Astronomia, Sezione Astronomia Sci Spazio DE Tracking detectors; 3D silicon pixel sensors; Radiation hardness; CMS; LHC upgrade ID DESIGN AB Three-dimensional (3D) silicon detectors are emerging as one of the most promising technologies for the innermost layers of tracking devices for the foreseen upgrades of the LHC. 3D sensors compatible with the CMS readout, fabricated aL FBK (Trento, Italy), vvere tested in the laboratory and with a 120 GeVic proton beam aL the FNAL Lest beam facility, before and after irradiation up to a fluencc of 3.5 x 10(15) neq/cm(2). Preliminary results of the data analysis are presented. (C) 2013 Elsevier BM. All rights reserved. C1 [Obertino, M.] Univ Piemonte Orientale, Novara, Italy. [Obertino, M.; Solano, A.] Ist Nazl Fis Nucl, I-10125 Turin, Italy. [Solano, A.] Univ Turin, Turin, Italy. [Alagoz, E.; Arndt, K.; Bolla, G.; Bortoletto, D.; Bubna, M.; Krzywda, A.; Shipsey, I.] Purdue Univ, Dept Phys, W Lafayette, IN 47907 USA. [Andresen, J.; Jensen, F.; Lei, C. M.; Wagner, S.; Dinardo, M.] Univ Colorado, Boulder, CO 80309 USA. [Boscardin, M.] Fdn Bruno Kessler FBK, Ctr Mat & Microsistemi, Povo, TN, Italy. [Brosius, R.; Kumar, A.] SUNY Buffalo, Buffalo, NY 14260 USA. [Dalla Betta, G. -F.; Povoli, M.] INFN Padova, Grp Collegato Trento, Povo, TN, Italy. [Dalla Betta, G. -F.; Povoli, M.] Univ Trent, Povo, TN, Italy. [Kwan, S.; Prosser, A.; Rivera, R.; Tan, P.; Uplegger, L.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Menasce, D.; Moroni, L.] INFN Milano Bicocca, Milan, Italy. [Ngadiuba, J.; Terzo, S.] Univ Milano Bicocca, Milan, Italy. [Ngadiuba, J.; Terzo, S.] Ist Nazl Fis Nucl, I-20133 Milan, Italy. [Osipenkov, I.] Texas A&M Univ, College Stn, TX 77843 USA. [Perera, L.] Univ Mississippi, University, MS 38677 USA. [Pereira, A. Vilela] Univ Estado Rio de Janeiro, Rio De Janeiro, RJ, Brazil. RP Obertino, M (reprint author), Univ Piemonte Orientale, Novara, Italy. EM margherita.obertino@cern.ch RI Boscardin, Maurizio/A-4420-2014; Dalla Betta, Gian-Franco/I-1783-2012; Menasce, Dario Livio/A-2168-2016; OI Terzo, Stefano/0000-0003-3388-3906; Dalla Betta, Gian-Franco/0000-0001-5516-9282; Menasce, Dario Livio/0000-0002-9918-1686; Arndt, Kirk/0000-0002-6826-8340; Vilela Pereira, Antonio/0000-0003-3177-4626 NR 8 TC 0 Z9 0 U1 0 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD DEC 1 PY 2013 VL 730 BP 33 EP 37 DI 10.1016/j.nima.2013.04.043 PG 5 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA 251QE UT WOS:000326944100008 ER PT J AU Verbitskaya, E Eremin, V Zabrodskii, A Li, Z Luukka, P AF Verbitskaya, E. Eremin, V. Zabrodskii, A. Li, Z. Luukka, P. TI Restriction on the gain in collected charge due to carrier avalanche multiplication in heavily irradiated Si strip detectors SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 9th International Conference on Radiation Effects on Semiconductor Materials, Detectors and Devices (RESMDD) CY OCT 09-12, 2012 CL Dipartimento Fis Astronomia, Sezione Astronomia Sci Spazio, Florence, ITALY SP Univ Studi Firenze HO Dipartimento Fis Astronomia, Sezione Astronomia Sci Spazio DE Silicon detector; Radiation hardness; Electric field distribution; Charge collection; Avalanche multiplication ID SILICON-DETECTORS AB Recent experiments on silicon detectors developed by the CERN-RD50 collaboration for very high luminosity colliders showed a significant enhancement of the collected charge Q(C) in Si detectors irradiated to the fluence of 10(15)-10(16) n(eq)/cm(2) if the devices were operated at high bias voltage. The enhancement arises from carrier avalanche multiplication in high electric field of the junction. However, calculated and experimental results indicated that a maximum Q enhancement is much lower than the signal gain in avalanche photodiodes. The study of the collected charge in Si n-on-p strip detectors described here is focused on the restriction of the internal gain in irradiated Si strip detectors, It is demonstrated that (1) the gain in the collected charge clue to avalanche multiplication is strongly restricted by the negative feedback arisen from a space charge limited current (SCLC negative feedback), which is an inherent property of heavily irradiated Si detectors with high concentration of radiationinduced defects; (2) the dependence of the gain on fluence is nonmonotonous clue to competition between enhanced carrier trapping at high fluence and avalanche multiplication, which correlates with recent experimental results; (3) SCLC negative feedback makes the internal gain practically insensitive to the design of the detector region with high electric field. The results of this study show that the avalanche multiplication effect can be efficient in improving the radiation performance of Si detectors developed for the sLHC in a limited fluence range, which luckily covers the range expected in the upgraded LHC experiments. (C) 2013 Elsevier By. All rights reserved. C1 [Verbitskaya, E.; Eremin, V.; Zabrodskii, A.] Russian Acad Sci, Ioffe Phys Tech Inst, St Petersburg 194021, Russia. [Li, Z.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Luukka, P.] Helsinki Inst Phys, Helsinki, Finland. RP Verbitskaya, E (reprint author), Russian Acad Sci, Ioffe Phys Tech Inst, St Petersburg 194021, Russia. EM elena.verbitskaya@cern.ch RI Verbitskaya, Elena/D-1521-2014; Zabrodskii, Andrei/C-1423-2011; OI Luukka, Panja/0000-0003-2340-4641 NR 25 TC 3 Z9 3 U1 0 U2 3 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD DEC 1 PY 2013 VL 730 BP 66 EP 72 DI 10.1016/j.nima.2013.06.086 PG 7 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA 251QE UT WOS:000326944100015 ER PT J AU Li, Z AF Li, Zheng TI Generalization of the modeling and design considerations of concentric and spiral Si drift detectors SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT LA English DT Article; Proceedings Paper CT 9th International Conference on Radiation Effects on Semiconductor Materials, Detectors and Devices (RESMDD) CY OCT 09-12, 2012 CL Dipartimento Fis Astronomia, Sezione Astronomia Sci Spazio, Florence, ITALY SP Univ Studi Firenze HO Dipartimento Fis Astronomia, Sezione Astronomia Sci Spazio DE Silicon drift detector (SDD); Spiral SDD; Concentric SDD; SDD optimum design; Minimum drift time; Constant drift field AB The one-dimensional design consideration for the spiral (cylindrical geometry) Si drift detector (SDD) described in literature [1,2] has been modified and generalized also for small drift distance (R) compatible to the detector thickness (d), i.e. for R d, and for non-uniform backside biasing situations. With smaller R. an array of SDD with small pixel size down to a few hundreds of microns will be possible. Also, by applying a non-uniform biasing voltage with a gradient similar (proportional) to the front side, one can increase the reach-through voltage, resulting in a large drift field for carriers. This can be important for large R (> 3 mm), or For high resistivity Si substrates (8 k Omega cm). In the modeling, the one-dimensional solution to solve the electric potential and drift field, as well as the spiral design have been modified and generalized for all cases. The previous solution in the literature is an approximation of this work for Rd. (C) 2013 Elsevier RV. All rights reserved. C1 Brookhaven Natl Lab, Upton, NY 11973 USA. RP Li, Z (reprint author), Brookhaven Natl Lab, 535B, Upton, NY 11973 USA. EM zhengl@bnnl.gov NR 4 TC 4 Z9 4 U1 0 U2 1 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0168-9002 EI 1872-9576 J9 NUCL INSTRUM METH A JI Nucl. Instrum. Methods Phys. Res. Sect. A-Accel. Spectrom. Dect. Assoc. Equip. PD DEC 1 PY 2013 VL 730 BP 73 EP 78 DI 10.1016/j.nima.2013.06.066 PG 6 WC Instruments & Instrumentation; Nuclear Science & Technology; Physics, Nuclear; Physics, Particles & Fields SC Instruments & Instrumentation; Nuclear Science & Technology; Physics GA 251QE UT WOS:000326944100016 ER PT J AU Chandregowda, NG Chirayath, SS Charlton, WS Ham, Y Sitaraman, S Ahn, GH AF Chandregowda, Nandan G. Chirayath, Sunil S. Charlton, William S. Ham, Young Sitaraman, Shiva Ahn, Gil Hoon TI ASSESSMENT OF THE FINGERPRINTING METHOD FOR THE VERIFICATION OF SPENT FUEL IN MACSTOR KN-400 CANDU SPENT-FUEL DRY STORAGE SO NUCLEAR TECHNOLOGY LA English DT Article DE spent-fuel dry storage; MACSTOR KN-400; CANDU reactor AB Korea Hydro and Nuclear Power has built a new modular type of CANDU spent fuel bundle dry storage facility, MACSTOR KN-400, at the Wolsong reactor site in the Republic of Korea. Four CANDU reactors operate at the Wolsong site, and the MACSTOR KN-400 has the capacity to store up to 24 000 CANDU spent fuel bundles. The International Atomic Energy Agency safeguards regulations demand an effective method for spent-fuel re-verification at the MACSTOR KN-400 facility in the event of any loss of continuity of knowledge. A radiation signal dependent spent-fuel re-verification design of the MACSTOR KN-400 is scrutinized through mathematical model development and Monte Carlo radiation transport simulations using the state-of-the-art computer code MCNP. Both gamma and neutron transport simulations for various spent fuel bundle diversion scenarios are carried out for the central and corner re-verification tube structures. The CANDU spent fuel bundles with a burnup of 7500 MWd/tonne U (burned at a specific power of 28.39 MW/tonne) and 10 years of cooling time are considered for the radiation source term. Results of the gamma transport simulations incorporating cadmium-zinc-telluride detectors inside the reverification tube show that spent fuel bundles diverted from the inner locations of the storage basket cannot be detected by observing a gamma radiation signal change. Neutron transport simulations consisting of a He-3 detector inside the re-verification tube show that certain spent fuel bundle diversions could be detected. However, inverse MCNP neutron transport simulations show that the possibility of detecting diversion of similar to 67% of spent fuel bundles stored in the basket region on the opposite side from the collimator of the re-verification tube is small, assuming a neutron detection counting time of 1 h per re-verification tube. It is also observed that the nondetection probability for most of the diversion scenarios considered is large. Nondetection probability here is defined as the probability of not detecting the diversion of spent fuel bundles from the baskets by observing radiation signal reduction from the removal of the bundles. Containment and surveillance methods are being employed for safeguards purposes at the facility, supplemented by periodic axial profile fingerprinting. However, since the nondetection probability is large for most scenarios, the facility should consider alternatives to this method in case loss of continuity of knowledge occurs. C1 [Chandregowda, Nandan G.; Chirayath, Sunil S.; Charlton, William S.] Texas A&M Univ, Nucl Secur Sci & Policy Inst, College Stn, TX 77843 USA. [Ham, Young; Sitaraman, Shiva] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Ahn, Gil Hoon] Korea Inst Nucl Nonproliferat & Control, Taejon, South Korea. RP Chandregowda, NG (reprint author), Texas A&M Univ, Nucl Secur Sci & Policy Inst, College Stn, TX 77843 USA. EM sunilsc@tamu.edu NR 14 TC 0 Z9 0 U1 2 U2 3 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD DEC PY 2013 VL 184 IS 3 BP 320 EP 332 PG 13 WC Nuclear Science & Technology SC Nuclear Science & Technology GA 259XJ UT WOS:000327559300006 ER PT J AU Lindemann, WR Xiao, T Wang, WJ Berry, JE Anderson, NA Houk, RS Shinar, R Shinar, J Vaknin, D AF Lindemann, William R. Xiao, Teng Wang, Wenjie Berry, Jonna E. Anderson, Nathaniel A. Houk, Robert S. Shinar, Ruth Shinar, Joseph Vaknin, David TI An X-ray fluorescence study on the segregation of Cs and I in an inverted organic solar cell SO ORGANIC ELECTRONICS LA English DT Article DE Inverted organic solar cells; CsI Interlayer; X-ray fluorescence; Inductively coupled plasma mass; spectrometry; Laser ablation AB X-ray near-total-reflection fluorescence reveals that in multilayers of the inverted organic solar cell (ITO/CsI/P3HT:PCBM-based) Cs diffuses into the organic layer and iodide diffuses into the ITO. Laser ablation inductively coupled plasma mass spectrometry measurements, which integrate elemental concentration across the whole multilayer structure, indicate that the Cs:I ratio remains 1:1 confirming there is no loss of iodine from the sample. Iodide diffusion to the bulk ITO layer is also found in a similarly prepared ITO/NaI/P3HT:PCBM multilayer structure. Our results are consistent with recent XPS measurements which show that the Cs:I ratio at the ITO/CsI surface exceeds 8:1, and rationalize this observation. Published by Elsevier B. V. C1 [Lindemann, William R.; Xiao, Teng; Wang, Wenjie; Berry, Jonna E.; Anderson, Nathaniel A.; Houk, Robert S.; Shinar, Joseph; Vaknin, David] Iowa State Univ, USDOE, Ames Lab, Ames, IA 50011 USA. [Xiao, Teng; Shinar, Ruth] Iowa State Univ, Microelect Res Ctr, Ames, IA 50011 USA. [Xiao, Teng; Wang, Wenjie; Shinar, Joseph; Vaknin, David] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Berry, Jonna E.; Houk, Robert S.] Iowa State Univ, Dept Chem, Ames, IA 50011 USA. [Shinar, Ruth] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA. RP Shinar, R (reprint author), Iowa State Univ, Microelect Res Ctr, Ames, IA 50011 USA. EM rshinar@iastate.edu; vaknin@ameslab.gov RI Vaknin, David/B-3302-2009; OI Vaknin, David/0000-0002-0899-9248; Lindemann, William/0000-0002-5967-3192 FU Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC02-07CH11358]; Iowa Energy Center; Iowa State University Foundation FX We would like to acknowledge the generous financial support of the Iowa State University Foundation. The work at Ames Laboratory was supported by the Office of Basic Energy Sciences, U.S. Department of Energy under Contract No. DE-AC02-07CH11358. Ruth Shinar acknowledges partial support of the Iowa Energy Center. NR 16 TC 3 Z9 4 U1 0 U2 17 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 1566-1199 EI 1878-5530 J9 ORG ELECTRON JI Org. Electron. PD DEC PY 2013 VL 14 IS 12 BP 3190 EP 3194 DI 10.1016/j.orgel.2013.09.019 PG 5 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA 254EF UT WOS:000327146500007 ER PT J AU Olatunji-Ojo, O Taylor, CD AF Olatunji-Ojo, Olayinka Taylor, Christopher D. TI Changes in valence, coordination and reactivity that occur upon oxidation of fresh metal surfaces SO PHILOSOPHICAL MAGAZINE LA English DT Article DE oxidation; corrosion; nickel; oxygen; charge transfer; metal; oxide interface; interfaces; electrochemistry; surfaces ID SCANNING-TUNNELING-MICROSCOPY; FATIGUE-CRACK-GROWTH; GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; POLAR NIO(111) SURFACE; AUGMENTED-WAVE METHOD; ELEVATED-TEMPERATURES; INITIAL-STAGES; PASSIVE FILM; IN-SITU AB To promote a greater understanding of the process and nature of metal passivation, we have performed a first-principles analysis of partially oxidized Ni(111) and Ni(311) surface and ultra-thin film NiO layers on Ni(111). We have adopted a bimodal theoretical strategy that considers the oxidation process using either a fixed generalized gradient approximation (GGA) functional for the description of all atoms in the system, or a perturbation approach, that perturbs the electronic structure of various Ni atoms in contact with oxygen by application of the GGA+U technique. This strategy allows us to assess the relative merits of the two approaches, and whether or not the two approaches are at variance with one another as concerns the process of metal passivation. We consider oxygen binding in the cases of isolated atomic adsorption, the development of an oxygen monolayer, and epitaxial NiO(111) monolayers and bilayers with various terminations. Selective application of GGA+U drives structural and charge-transfer processes at the interface, in particular, the octopolar reconstruction of high oxygen coverage pre-passive systems, which, in fact, template an epitaxial NiO(111)-oriented film. These outputs are observable through the development of cationic states in the nickel atoms at the interface, the emergence of a band gap in the projected density of states and in oxygen binding energies that approach the energy of oxide formation. C1 [Olatunji-Ojo, Olayinka] Univ Calif Berkeley, Coll Chem, Mol Graph & Computat Facil, Berkeley, CA 94720 USA. [Taylor, Christopher D.] Los Alamos Natl Lab, Mat Technol Met Mat Sci & Technol Div, Los Alamos, NM 87545 USA. RP Taylor, CD (reprint author), Los Alamos Natl Lab, Mat Technol Met Mat Sci & Technol Div, POB 1663, Los Alamos, NM 87545 USA. EM cdtaylor@lanl.gov FU Laboratory Directed Research and Development Early Career Program; US Department of Energy [DE-AC52-06NA25396] FX This work was performed at the Los Alamos National Laboratory (LANL), and we gratefully acknowledge funding for this project through the Laboratory Directed Research and Development Early Career Program. We also acknowledge helpful discussions with Dr Steve Valone and Dr Edward Holby (LANL), Dr Tom Cundari (University of North Texas) and Dr Michael Francis (Ecole Polytechnique Federale de Lausanne). The Los Alamos National Laboratory is operated by the Los Alamos National Security LLC for the National Nuclear Security Administration of the US Department of Energy under contract DE-AC52-06NA25396. NR 65 TC 6 Z9 6 U1 0 U2 21 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PD DEC 1 PY 2013 VL 93 IS 34 BP 4286 EP 4310 DI 10.1080/14786435.2013.827801 PG 25 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 256FR UT WOS:000327295600009 ER PT J AU Oppedal, AL El Kadiri, H Tome, CN Vogel, SC Horstemeyer, MF AF Oppedal, A. L. El Kadiri, Haitham Tome, C. N. Vogel, Sven C. Horstemeyer, M. F. TI Anisotropy in hexagonal close-packed structures: improvements to crystal plasticity approaches applied to magnesium alloy SO PHILOSOPHICAL MAGAZINE LA English DT Article DE crystal plasticity; deformation twinning; magnesium alloys; microstructure; EBSD ID MECHANICAL RESPONSE; CONSTITUTIVE LAW; TEXTURE ANALYSIS; PYRAMIDAL SLIP; STRAIN-RATE; DEFORMATION; METALS; DISLOCATIONS; COMPRESSION; SIMULATION AB Due to its polarity, {10 (1) over bar2} twinning in strongly textured hexagonal close packed (HCP) structures can be maximized or minimized under particular loading conditions. The resulting anisotropy can be dramatically demonstrated for magnesium with a [0 0 0 1] fibre, for example. The stress-strain behaviour from compression loading parallel to the fibre produces a 'parabolic' stress-strain curve, but a 'sigmoidal' curve when loaded normal to the fibre. When modelling anisotropy in HCP structures with crystal plasticity, contemporary researchers usually fit hardening parameters to only these two extreme cases, i.e., maximized or minimized twinning activity, presuming that the same parameters would interpolate the correct behaviour under any other transitional stress direction. A comparison with experiments presented in this paper demonstrates that this assumption is not fully accurate, whether using the phenomenological Voce hardening model or the dislocation density based hardening model in the VPSC (visco-plastic self-consistent) framework. This indicates that slip-twin interactions are not properly captured in these models. Through a simple phenomenological implementation, we show that dislocation transmutation by twinning is an important aspect of slip-twin interactions that improve the predictability of the above crystal plasticity models for HCP structures. C1 [Oppedal, A. L.; El Kadiri, Haitham; Horstemeyer, M. F.] Mississippi State Univ, Ctr Adv Vehicular Syst, Mississippi State, MS 39762 USA. [El Kadiri, Haitham; Horstemeyer, M. F.] Mississippi State Univ, Dept Mech Engn, Mississippi State, MS 39762 USA. [Tome, C. N.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Vogel, Sven C.] Los Alamos Natl Lab, Los Alamos Neutron Sci Ctr, Los Alamos, NM 87545 USA. RP Oppedal, AL (reprint author), Mississippi State Univ, Ctr Adv Vehicular Syst, Mississippi State, MS 39762 USA. EM aoppedal@cavs.msstate.edu RI Tome, Carlos/D-5058-2013; OI Vogel, Sven C./0000-0003-2049-0361; Horstemeyer, Mark/0000-0003-4230-0063 FU DOE Southern Regional Center for Lightweight Innovative Design award [DE-FC26-06NT42755]; US Department of Energy, Office of Basic Energy Sciences; DOE [DE-AC52-06NA25396] FX The authors gratefully acknowledge the funding support through the DOE Southern Regional Center for Lightweight Innovative Design award DE-FC26-06NT42755 to carry out a portion of this research work. This work has benefited from the Lujan Neutron Scattering Center at LANSCE, which is funded by the US Department of Energy, Office of Basic Energy Sciences. Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE Contract No. DE-AC52-06NA25396. NR 31 TC 16 Z9 16 U1 4 U2 22 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PD DEC 1 PY 2013 VL 93 IS 35 BP 4311 EP 4330 DI 10.1080/14786435.2013.827802 PG 20 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 258SF UT WOS:000327478300001 ER PT J AU Ni, JE Case, ED Schmidt, RD Wu, CI Hogan, TP Trejo, RM Lara-Curzio, E Kanatzidis, MG AF Ni, Jennifer E. Case, Eldon D. Schmidt, Robert D. Wu, Chun-I Hogan, Timothy P. Trejo, Rosa M. Lara-Curzio, Edgar Kanatzidis, Mercouri G. TI Fracture mode, microstructure and temperature-dependent elastic moduli for thermoelectric composites of PbTe-PbS with SiC nanoparticle additions SO PHILOSOPHICAL MAGAZINE LA English DT Article DE elastic properties; porosity; thermoelectric; nanocomposites ID RESONANT ULTRASOUND SPECTROSCOPY; YTTRIA-STABILIZED ZIRCONIA; P-TYPE CE0.9FE3.5CO0.5SB12; GRAIN-SIZE DISTRIBUTION; ARGON-FILLED PORES; MECHANICAL-PROPERTIES; THERMAL-EXPANSION; CERAMIC MATERIALS; YOUNGS MODULUS; POISSONS RATIO AB Twenty-six (Pb0.95Sn0.05Te)(0.92)(PbS)(0.08-0).055% PbI2-SiC nanoparticle (SiCnp) composite thermoelectric specimens were either hot pressed or pulsed electric current sintered (PECS). Bloating (a thermally induced increase in porosity, P, for as-densified specimens) was observed during annealing at temperatures >603K for hot-pressed specimens and PECS-processed specimens from wet milled powders, but in contrast seven out of seven specimens densified by PECS from dry milled powders showed no observable bloating following annealing at temperatures up to 936K. In this study, bloating in the specimens was accessed via thermal annealing induced changes in (i) porosity measured by scanning electron microscopy on fractured specimen surfaces, (ii) specimen volume and (iii) elastic moduli. The moduli were measured by resonant ultrasound spectroscopy. SiCnp additions (1-3.5 vol.%) changed the fracture mode from intergranular to transgranular, inhibited grain growth, and limited bloating in the wet milled PECS specimens. Inhibition of bloating likely occurs due to cleaning of contamination from powder particle surfaces via PECS processing which has been reported previously in the literature. C1 [Ni, Jennifer E.; Case, Eldon D.; Schmidt, Robert D.; Wu, Chun-I; Hogan, Timothy P.] Michigan State Univ, E Lansing, MI 48824 USA. [Trejo, Rosa M.; Lara-Curzio, Edgar] Oak Ridge Natl Lab, High Temp Mat Lab, Oak Ridge, TN 37831 USA. [Kanatzidis, Mercouri G.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. RP Case, ED (reprint author), Michigan State Univ, E Lansing, MI 48824 USA. EM casee@egr.msu.edu RI Schmidt, Robert/I-8072-2016 OI Schmidt, Robert/0000-0002-8838-8999 FU Office of Naval Research [N00014-08-1-0613]; US Department of Energy, Office of Science, Office of Basic energy Sciences [DE-SC0001054]; U S Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program FX The authors acknowledge the financial support of Office of Naval Research Grant N00014-08-1-0613. The authors also acknowledge the Department of Energy, "Revolutionary Materials for Solid State Energy Conversion Center," an Energy Frontiers Research Center funded by the US Department of Energy, Office of Science, Office of Basic energy Sciences under award number DE-SC0001054 for financial support of Robert Schmidt for the powder processing done in this study as well as support of Jennifer Ni, Edgar Lara-Curzio and Eldon Case for the data analysis and paper preparation stage of this research. Research through the Oak Ridge National Laboratory's High Temperature Materials Laboratory User Program was sponsored by the U S Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. Edward Timm and Karl Dersch, Michigan State University, assisted the authors with hot pressing, PECS and specimen cutting. The Center for Statistical Training and Consulting at Michigan State University provided advice on the error analysis in this study. NR 82 TC 3 Z9 3 U1 5 U2 49 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1478-6435 EI 1478-6443 J9 PHILOS MAG JI Philos. Mag. PD DEC 1 PY 2013 VL 93 IS 35 BP 4412 EP 4439 DI 10.1080/14786435.2013.833354 PG 28 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter SC Materials Science; Metallurgy & Metallurgical Engineering; Physics GA 258SF UT WOS:000327478300007 ER PT J AU Lu, L Anderson-Cook, CM AF Lu, Lu Anderson-Cook, Christine M. TI Adapting the Hypervolume Quality Indicator to Quantify Trade-offs and Search Efficiency for Multiple Criteria Decision Making Using Pareto Fronts SO QUALITY AND RELIABILITY ENGINEERING INTERNATIONAL LA English DT Article DE multiple response; criteria optimization; hypervolume; Pareto optimization search; characterizing trade-offs; search method assessment ID RESPONSE-SURFACE DESIGN; OPTIMIZATION; ROC AB When choosing a best solution based on simultaneously balancing multiple objectives, the Pareto front approach allows promising solutions across the spectrum of user preferences for the weightings of the objectives to be identified and compared quantitatively. The shape of the complete Pareto front provides useful information about the amount of trade-off between the different criteria and how much compromise is needed from some criterion to improve the others. Visualizing the Pareto front in higher (3 or more) dimensions becomes difficult, so a numerical measure of this relationship helps capture the degree of trade-off. The traditional hypervolume quality indicator based on subjective scaling for multiple criteria optimization method comparison provides an arbitrary value that lacks direct interpretability. This paper proposes an interpretable summary for quantifying the nature of the relationship between criteria with a standardized hypervolume under the Pareto front (HVUPF) for a flexible number of optimization criteria, and demonstrates how this single number summary can be used to evaluate and compare the efficiency of different search methods as well as tracking the search progress in populating the complete Pareto front. A new HVUPF growth plot is developed for quantifying the performance of a search method on completeness, efficiency, as well as variability associated with the use of random starts, and offers an effective approach for method assessment and comparison. Two new enhancements for the algorithm to populate the Pareto front are described and compared with the HVUPF growth plot. The methodology is illustrated with an optimal screening design example, where new Pareto search methods are proposed to improve computational efficiency, but is broadly applicable to other multiple criteria optimization problems. Copyright (c) 2012 John Wiley & Sons, Ltd. C1 [Lu, Lu; Anderson-Cook, Christine M.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Anderson-Cook, CM (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM c-and-cook@lanl.gov NR 20 TC 8 Z9 8 U1 6 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0748-8017 EI 1099-1638 J9 QUAL RELIAB ENG INT JI Qual. Reliab. Eng. Int. PD DEC PY 2013 VL 29 IS 8 BP 1117 EP 1133 DI 10.1002/qre.1464 PG 17 WC Engineering, Multidisciplinary; Engineering, Industrial; Operations Research & Management Science SC Engineering; Operations Research & Management Science GA 257II UT WOS:000327376400004 ER PT J AU Martin, JE Snezhko, A AF Martin, James E. Snezhko, Alexey TI Driving self-assembly and emergent dynamics in colloidal suspensions by time-dependent magnetic fields SO REPORTS ON PROGRESS IN PHYSICS LA English DT Review ID STRUCTURED COMPOSITES; FARADAY INSTABILITY; ORDERED STRUCTURES; PATTERN-FORMATION; BIAXIAL FIELD; SIMULATION; CHEMIRESISTOR; FLUID; SYNCHRONIZATION; PARTICLES AB In this review we discuss recent research on driving self-assembly of magnetic particle suspensions subjected to alternating magnetic fields. The variety of structures and effects that can be induced in such systems is remarkably broad due to the large number of variables involved. The alternating field can be uniaxial, biaxial or triaxial, the particles can be spherical or anisometric, and the suspension can be dispersed throughout a volume or confined to a soft interface. In the simplest case the field drives the static or quasistatic assembly of unusual particle structures, such as sheets, networks and open-cell foams. More complex, emergent collective behaviors evolve in systems that can follow the time-dependent field vector. In these cases energy is continuously injected into the system and striking flow patterns and structures can arise. In fluid volumes these include the formation of advection and vortex lattices. At air-liquid and liquid-liquid interfaces striking dynamic particle assemblies emerge due to the particle-mediated coupling of the applied field to surface excitations. These out-of-equilibrium interface assemblies exhibit a number of remarkable phenomena, including self-propulsion and surface mixing. In addition to discussing various methods of driven self-assembly in magnetic suspensions, some of the remarkable properties of these novel materials are described. C1 [Martin, James E.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Snezhko, Alexey] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. RP Martin, JE (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM jmartin@sandia.gov; snezhko@anl.gov FU United States Department of Energy [DE-AC04-94AL85000]; Division of Materials Science, Office of Basic Energy Sciences, US Department of Energy (DOE); US Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering [DE AC02-06CH11357] FX Sandia National Laboratories is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract No DE-AC04-94AL85000. This work was supported by the Division of Materials Science, Office of Basic Energy Sciences, US Department of Energy (DOE).; The research at Argonne National Laboratory was supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Science and Engineering, under the Contract No DE AC02-06CH11357. NR 94 TC 24 Z9 24 U1 3 U2 48 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0034-4885 EI 1361-6633 J9 REP PROG PHYS JI Rep. Prog. Phys. PD DEC PY 2013 VL 76 IS 12 AR 126601 DI 10.1088/0034-4885/76/12/126601 PG 42 WC Physics, Multidisciplinary SC Physics GA 259QU UT WOS:000327542200004 PM 24188920 ER PT J AU Rumyantsev, SL Levinshtein, ME Shur, MS Cheng, L Agarwal, AK Palmour, JW AF Rumyantsev, S. L. Levinshtein, M. E. Shur, M. S. Cheng, L. Agarwal, A. K. Palmour, J. W. TI Optical triggering of high-voltage (18 kV-class) 4H-SiC thyristors SO SEMICONDUCTOR SCIENCE AND TECHNOLOGY LA English DT Article ID SILICON; STATE AB Optical triggering of high-voltage (18 kV-class) 4H-SiC thyristors with a single amplification step (pilot thyristor) is reported. It is demonstrated that the switch-on processes in such high-voltage structures are quite different from the switch-on processes in 12 kV 4H-SiC thyristors. In particular, the switch-on process occurs in two stages even at maximum light pulse energy and rather high anode biases. C1 [Rumyantsev, S. L.; Levinshtein, M. E.] Russian Acad Sci, AF Ioffe Physicotech Inst, St Petersburg 194021, Russia. [Rumyantsev, S. L.; Shur, M. S.] Rensselaer Polytech Inst, Dept Elect Comp & Syst Engn, Troy, NY 12180 USA. [Cheng, L.; Agarwal, A. K.; Palmour, J. W.] CREE Inc, Durham, NC 27703 USA. [Agarwal, A. K.] US DOE, Off Energy Efficiency & Renewable Energy, Washington, DC 20585 USA. RP Rumyantsev, SL (reprint author), Russian Acad Sci, AF Ioffe Physicotech Inst, 26 Politekhnicheskaya, St Petersburg 194021, Russia. EM melev@nimis.ioffe.rssi.ru RI Levinshtein, Michael/A-4325-2014; Shur, Michael/A-4374-2016 OI Shur, Michael/0000-0003-0976-6232 FU Charles Scozzie of Army Research Laboratory, Adelphi, MD; Russian Foundation for Basic Research; Army Research Laboratory under ARL MSME Alliance FX At Cree Inc., this work was supported by Charles Scozzie of Army Research Laboratory, Adelphi, MD. At the Ioffe Institute this work was supported by the Russian Foundation for Basic Research. The work at Rensselaer Polytechnic Institute was supported primarily by the Army Research Laboratory under ARL MSME Alliance. NR 11 TC 5 Z9 5 U1 0 U2 4 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0268-1242 EI 1361-6641 J9 SEMICOND SCI TECH JI Semicond. Sci. Technol. PD DEC PY 2013 VL 28 IS 12 AR 125017 DI 10.1088/0268-1242/28/12/125017 PG 4 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Condensed Matter SC Engineering; Materials Science; Physics GA 258NZ UT WOS:000327467300023 ER PT J AU Sanford, GR Kucharik, CJ AF Sanford, Gregg R. Kucharik, Christopher J. TI Effect of methodological consideration on soil carbon parameter estimates obtained via the acid hydrolysis-incubation method SO SOIL BIOLOGY & BIOCHEMISTRY LA English DT Article DE Soil organic carbon dynamics; Acid hydrolysis; Soil organic matter; Long term soil incubations; CO2; Carbon mineralization ID LONG-TERM INCUBATIONS; ORGANIC-MATTER; TEMPERATURE SENSITIVITY; CO2 EFFLUX; GAS CONCENTRATION; CHAMBER METHODS; NITROUS-OXIDE; PORE-SPACE; POOLS; DYNAMICS AB Many techniques such as the acid hydrolysis-incubation (AHI) method have been developed with the aim of elucidating the inherent complexity of soil organic carbon (SOC). While the utility of the AHI method has been demonstrated, there is no standardized protocol developed for conducting the long-term incubation component of the method. In the current study we evaluated the effects of chamber venting and mechanical headspace mixing on soil CO2 flux rates and the resultant size and mean residence time of three operationally defined pools of SOC obtained via the AHI method. Continuous chamber venting resulted in an estimate of the readily mineralized carbon pool that was 2.3 times larger and turned over 2.9 times slower than the same pool estimated using periodically vented chambers. These differences were primarily attributed to the suppression of CO2 flux in periodically vented chambers as a result of high internal CO2 concentrations, and a concomitantly reduced diffusivity gradient. Prior to venting the periodically-vented chambers, CO2 flux rates averaged 2.3 mu g C (g d(-1), while CO2 flux rates following venting averaged 222.6 mu g C (g soil)(-1) d(-1). We did not detect internal stratification of CO2 suggesting that mechanical headspace mixing is unnecessary in incubation chambers ranging from 1 to 2 L. A standardized protocol is called for that isolates SOC fractions that are useful in hypothesis testing, while simultaneously seeking to minimize laboratory artifacts. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Sanford, Gregg R.; Kucharik, Christopher J.] Univ Wisconsin, Dept Agron, Madison, WI 53706 USA. [Sanford, Gregg R.; Kucharik, Christopher J.] Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. [Kucharik, Christopher J.] Ctr Sustainabil & Global Environm, Madison, WI 53726 USA. RP Sanford, GR (reprint author), Univ Wisconsin, Dept Agron, 1575 Linden Dr, Madison, WI 53706 USA. EM gsanford@wisc.edu OI Kucharik, Christopher/0000-0002-0400-758X FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX The authors would like to acknowledge and thank the two reviewers of this MS for their tremendously helpful critiques and insights. We would also like to acknowledge and thank Rachael Stellar, Brianna Laube, Nicole Caine, and Caitlin Moore for their efforts in helping conduct these experiments. This research was made possible by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). NR 47 TC 0 Z9 0 U1 3 U2 17 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0038-0717 J9 SOIL BIOL BIOCHEM JI Soil Biol. Biochem. PD DEC PY 2013 VL 67 BP 295 EP 305 DI 10.1016/j.soilbio.2013.09.002 PG 11 WC Soil Science SC Agriculture GA 253RT UT WOS:000327107700033 ER PT J AU Gessert, TA Wei, SH Ma, J Albin, DS Dhere, RG Duenow, JN Kuciauskas, D Kanevce, A Barnes, TM Burst, JM Rance, WL Reese, MO Moutinho, HR AF Gessert, T. A. Wei, S. -H. Ma, J. Albin, D. S. Dhere, R. G. Duenow, J. N. Kuciauskas, D. Kanevce, A. Barnes, T. M. Burst, J. M. Rance, W. L. Reese, M. O. Moutinho, H. R. TI Research strategies toward improving thin-film CdTe photovoltaic devices beyond 20% conversion efficiency SO SOLAR ENERGY MATERIALS AND SOLAR CELLS LA English DT Article DE CdTe; Photovoltaic; Polycrystalline; Defects ID MOLECULAR-BEAM EPITAXY; II-VI COMPOUNDS; SOLAR-CELLS; CDS/CDTE INTERFACE; CARRIER LIFETIME; DOPED CDTE; PERFORMANCE; COMPENSATION; TEMPERATURE; GROWTH AB Recent studies of thin-film CdS/CdTe photovoltaic (PV) devices have suggested that a significantly higher device performance will not be achieved unless recombination in the CdTe is reduced. Although some control of CdTe recombination has been achieved historically through the careful incorporation of oxygen, chlorine, and copper, we believe a more promising avenue to higher device performance is by controlling the defects in the as-deposited CdTe. This is supported by theoretical studies that suggest much of the improvement associated with oxygen, chlorine, and copper is due to the interaction of these species with intrinsic defects related to cadmium and tellurium vacancies, interstitials, and anti-sites in the bulk as well as within the grain boundary regions. Several research projects at NREL are currently focused on altering CdTe deposition and post-deposition processes to allow for enhanced control of the as-deposited intrinsic defects. This paper discusses initial results in which process changes expected to alter the as-deposited defects are also observed to affect junction evolution and device functionality. (C) 2013 Elsevier B.V. All rights reserved. C1 [Gessert, T. A.; Wei, S. -H.; Ma, J.; Albin, D. S.; Dhere, R. G.; Duenow, J. N.; Kuciauskas, D.; Kanevce, A.; Barnes, T. M.; Burst, J. M.; Rance, W. L.; Reese, M. O.; Moutinho, H. R.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Gessert, TA (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM tim.gessert@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract no. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 43 TC 43 Z9 44 U1 6 U2 99 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0927-0248 EI 1879-3398 J9 SOL ENERG MAT SOL C JI Sol. Energy Mater. Sol. Cells PD DEC PY 2013 VL 119 SI SI BP 149 EP 155 DI 10.1016/j.solmat.2013.05.055 PG 7 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA 251DM UT WOS:000326908000019 ER PT J AU Gooch, M Doan, P Lorenz, B Tang, ZJ Guloy, AM Chu, CW AF Gooch, M. Doan, P. Lorenz, B. Tang, Z. J. Guloy, A. M. Chu, C. W. TI High pressure study of the normal and superconducting states of the layered pnictide oxide Ba1-xNa1-xTi2Sb2O with x=0, 0.10, and 0.15 SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article ID NA2TI2SB2O; TRANSITION; CRYSTAL; PN; SB AB Here we present a systematic study of the effects of pressure on the superconducting and spin/charge density wave (SDW/CDW) transitions of Ba1-xNaxTi2Sb2O (x = D 0, 0.10, and 0.15) by means of resistivity measurements. For x D 0 and 0.10, external pressure results in a decease of the SDW/CDW transition temperature T-c; however, no measurable change is observed for the x = 0.15. The pressure effect on the superconducting transition temperature is different for all three samples. For BaTi2Sb2O (x = 0), T-c increases significantly from 1.2 K at zero pressure to similar to 2.9 K at 16.1 kbar. The 10% Na-doped sample shows an initial Tc increase up to 4.2 K with pressure which saturates at higher pressure values. For higher Na concentrations (x = 0.15), Tc continuously decreases with increasing pressure. C1 [Gooch, M.; Doan, P.; Lorenz, B.; Tang, Z. J.; Guloy, A. M.; Chu, C. W.] Univ Houston, TCSUH, Houston, TX 77204 USA. [Gooch, M.; Lorenz, B.; Chu, C. W.] Univ Houston, Dept Phys, Houston, TX 77204 USA. [Doan, P.; Tang, Z. J.; Guloy, A. M.] Univ Houston, Dept Chem, Houston, TX 77204 USA. [Chu, C. W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Gooch, M (reprint author), Univ Houston, TCSUH, Houston, TX 77204 USA. EM mgooch@uh.edu; cwchu@uh.edu FU TLL Temple Foundation; JJ and R Moores Endowment; State of Texas through Texas Center for Superconductivity; US Air Force office of Scientific Research; LBNL through USDOE; NSF [CHE-0616805]; R A Welch Foundation [E-1297] FX This work is supported in part by the TLL Temple Foundation, the JJ and R Moores Endowment, the State of Texas through Texas Center for Superconductivity, the US Air Force office of Scientific Research, and at LBNL through USDOE. Support from the NSF (CHE-0616805) and the R A Welch Foundation (E-1297) is also gratefully acknowledged. NR 37 TC 5 Z9 5 U1 3 U2 30 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD DEC PY 2013 VL 26 IS 12 AR 125011 DI 10.1088/0953-2048/26/12/125011 PG 5 WC Physics, Applied; Physics, Condensed Matter SC Physics GA 258GL UT WOS:000327447200014 ER PT J AU Mancarella, F Balatsky, AV Wallin, M Rosengren, A AF Mancarella, Francesco Balatsky, Alexander V. Wallin, Mats Rosengren, Anders TI Angular momentum blockade in nanoscale high-T-c superconducting grains SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article ID D-WAVE SUPERCONDUCTORS; THERMAL-CONDUCTIVITY; CUPRATE SUPERCONDUCTORS; MARGINAL STABILITY; S-WAVE; STATES; FIELD; SYMMETRY; BI2SR2CACU2O8; ANISOTROPY AB We discuss the angular momentum blockade in small d-wave superconducting grains in an external field. We find that abrupt changes in the angular momentum state of the condensate, angular momentum blockade, occur as a result of changes in the angular momentum of the condensate in an external magnetic field. The effect represents a direct analogy with the Coulomb blockade. We use the Ginzburg-Landau formalism to illustrate how a magnetic field induces a deviation from the d-wave symmetry which is described by a (d(x2-y2)+id(xy))-order parameter. We derive the behavior of the volume magnetic susceptibility as a function of the magnetic field, and corresponding magnetization jumps at critical values of the field that should be experimentally observable in superconducting grains. C1 [Mancarella, Francesco; Balatsky, Alexander V.] Nord Inst Theoret Phys NORDITA, SE-10691 Stockholm, Sweden. [Mancarella, Francesco; Wallin, Mats; Rosengren, Anders] KTH Royal Inst Technol, Dept Theoret Phys, SE-10691 Stockholm, Sweden. [Balatsky, Alexander V.] Los Alamos Natl Lab, Div Theoret, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. RP Mancarella, F (reprint author), NORDITA, Roslagstullsbacken 23, SE-10691 Stockholm, Sweden. EM framan@kth.se FU Swedish Research Council [VR 621-2012-298, VR 621-2012-3984]; ERC; DOE FX This work has been supported by the Swedish Research Council grants VR 621-2012-298, VR 621-2012-3984, ERC and DOE. We are grateful to B Altshuler for an earlier discussion of angular momentum blockade. NR 27 TC 0 Z9 0 U1 0 U2 3 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0953-2048 EI 1361-6668 J9 SUPERCOND SCI TECH JI Supercond. Sci. Technol. PD DEC PY 2013 VL 26 IS 12 AR 125014 DI 10.1088/0953-2048/26/12/125014 PG 7 WC Physics, Applied; Physics, Condensed Matter SC Physics GA 258GL UT WOS:000327447200017 ER PT J AU Glaeser, RM Sassolini, S Cambie, R Jin, J Cabrini, S Schmid, AK Danev, R Buijsse, B Csencsits, R Downing, KH Larson, DM Typke, D Han, BG AF Glaeser, Robert M. Sassolini, Simone Cambie, Rossana Jin, Jian Cabrini, Stefano Schmid, Andreas K. Danev, Radostin Buijsse, Bart Csencsits, Roseann Downing, Kenneth H. Larson, David M. Typke, Dieter Han, B. G. TI Minimizing electrostatic charging of an aperture used to produce in-focus phase contrast in the TEM SO ULTRAMICROSCOPY LA English DT Article DE Phase contrast; Charging; Cryo-EM; Phase plate ID IRRADIATED GRAPHITE; ENERGY-RELEASE; CRYO-EM; MICROSCOPY; PLATES; STREPTAVIDIN; IMAGE; SPECIMEN; CRYSTALS; DESIGN AB Microfabricated devices designed to provide phase contrast in the transmission electron microscope must be free of phase distortions caused by unexpected electrostatic effects. We find that such phase distortions occur even when a device is heated to 300 degrees C during use in order to avoid the formation of polymerized, carbonaceous contamination. Remaining factors that could cause unwanted phase distortions include patchy variations in the work function of a clean metal surface, radiation-induced formation of a localized oxide layer, and creation of a contact potential between an irradiated area and the surround due to radiation-induced structural changes. We show that coating a microfabricated device with evaporated carbon apparently eliminates the problem of patchy variation in the work function. Furthermore, we show that a carbon-coated titanium device is superior to a carbon-coated gold device, with respect to radiation-induced electrostatic effects. A carbon-coated, hybrid double-sideband/single-sideband aperture is used to record in-focus, cryo-EM images of monolayer crystals of streptavidin. Images showing no systematic phase error due to charging are achievable under conditions of lowdose data collection. The contrast in such in-focus images is sufficient that one can readily see individual streptavidin tetramer molecules. Nevertheless, these carbon-coated devices perform well for only a limited length of time, and the cause of failure is not yet understood. (C) 2013 Elsevier B.V. All rights reserved. C1 [Glaeser, Robert M.; Csencsits, Roseann; Downing, Kenneth H.; Larson, David M.; Typke, Dieter; Han, B. G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. [Sassolini, Simone; Cambie, Rossana; Jin, Jian] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Engn, Berkeley, CA 94720 USA. [Cabrini, Stefano] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Mol Foundry, Berkeley, CA 94720 USA. [Schmid, Andreas K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA. [Danev, Radostin] Max Planck Inst Biochem, D-82152 Martinsried, Germany. [Buijsse, Bart] FEI Co, NL-5600 KA Eindhoven, Netherlands. RP Glaeser, RM (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. EM rmglaeser@lbl.gov RI Foundry, Molecular/G-9968-2014 FU NIH [GM083039]; LBNL Molecular Foundry FX This work was supported in part by NIH grant GM083039 and by the LBNL Molecular Foundry. We thank Robert Nordmeyer, who designed and built the aperture assembly and airlock box, and Earl Cornell, who wrote the control software for the aperture assembly. RMG also thanks Dr. Archie Howie for information and advice regarding the patch potential effect. NR 31 TC 9 Z9 9 U1 2 U2 17 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-3991 EI 1879-2723 J9 ULTRAMICROSCOPY JI Ultramicroscopy PD DEC PY 2013 VL 135 BP 6 EP 15 DI 10.1016/j.ultramic.2013.05.023 PG 10 WC Microscopy SC Microscopy GA 251PE UT WOS:000326941500002 PM 23872037 ER PT J AU Welch, DA Faller, R Evans, JE Browning, ND AF Welch, David A. Faller, Roland Evans, James E. Browning, Nigel D. TI Simulating realistic imaging conditions for in situ liquid microscopy SO ULTRAMICROSCOPY LA English DT Article DE Image simulation; Atomistic model; In situ microscopy; Nanoparticle growth ID TRANSMISSION ELECTRON-MICROSCOPY; GROWTH; IMAGES AB In situ transmission electron microscopy enables the imaging of biological cells, macromolecular protein complexes, nanoparticles, and other systems in a near- native environment. In order to improve interpretation of image contrast features and also predict ideal imaging conditions ahead of time, new virtual electron microscopic techniques are needed. A technique for virtual fluid- stage high- angle annular dark- field scanning transmission electron microscopy with the multislice method is presented that enables the virtual imaging of model fluid- stage systems composed of millions of atoms. The virtual technique is exemplified by simulating images of PbS nanoparticles under different imaging conditions and the results agree with previous experimental findings. General insight is obtained on the influence of the effects of fluid path length, membrane thickness, nanoparticle position, defocus and other microscope parameters on attainable image quality. (C) 2013 Elsevier B.V. All rights reserved. C1 [Welch, David A.; Faller, Roland] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. [Evans, James E.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Browning, Nigel D.] Pacific NW Natl Lab, Fundamental Computat Sci Directorate, Richland, WA 99352 USA. RP Welch, DA (reprint author), Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA. EM dawelch@ucdavis.edu OI Browning, Nigel/0000-0003-0491-251X FU LDRD project at the Pacific Northwest National Laboratory (PNNL); U.S. Department of Energy [DE-AC05-76RL01830]; DOE NNSA-SSAA [DE-FG52-06NA26213]; NIH [RR025032-01, 5RC1GM091755] FX We thank Patricia Abellan Baeza for helpful advice on virtual imaging. We also thank Christoph Koch and Julian Gale for their respective softwares, QSTEM and GULP, which were instrumental to the completion of this work. Aspects of this work were supported by an LDRD project at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract no. DE-AC05-76RL01830. Aspects of this work were also supported by DOE NNSA-SSAA Grant number DE-FG52-06NA26213 and by NIH Grant numbers RR025032-01 and 5RC1GM091755. NR 41 TC 7 Z9 7 U1 0 U2 44 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-3991 EI 1879-2723 J9 ULTRAMICROSCOPY JI Ultramicroscopy PD DEC PY 2013 VL 135 BP 36 EP 42 DI 10.1016/j.ultramic.2013.05.010 PG 7 WC Microscopy SC Microscopy GA 251PE UT WOS:000326941500005 PM 23872040 ER PT J AU Hanson, TA AF Hanson, Todd A. TI Fallout Shelter: Designing for Civil Defense in the Cold War SO WINTERTHUR PORTFOLIO-A JOURNAL OF AMERICAN MATERIAL CULTURE LA English DT Book Review C1 [Hanson, Todd A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Hanson, TA (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87545 USA. OI Hanson, Todd/0000-0002-8440-4760 NR 2 TC 0 Z9 0 U1 1 U2 1 PU UNIV CHICAGO PRESS PI CHICAGO PA 1427 E 60TH ST, CHICAGO, IL 60637-2954 USA SN 0084-0416 EI 1545-6927 J9 WINTERTHUR PORTFOLIO JI Winterthur Portfol.-J. Amer. Mater. Cult. PD DEC 1 PY 2013 VL 47 IS 4 BP 296 EP 300 DI 10.1086/674084 PG 2 WC Art SC Art GA 254UK UT WOS:000327193100007 ER PT J AU Beckingham, LE Peters, CA Um, W Jones, KW Lindquist, WB AF Beckingham, L. E. Peters, C. A. Um, W. Jones, K. W. Lindquist, W. B. TI 2D and 3D imaging resolution trade-offs in quantifying pore throats for prediction of permeability SO ADVANCES IN WATER RESOURCES LA English DT Article DE Pore network modeling; Permeability; Mineral precipitation; Hanford; CO2 sequestration; Alberta sedimentary basin ID RAY COMPUTED-TOMOGRAPHY; POROUS-MEDIA; NETWORK STRUCTURE; BEREA SANDSTONE; IMAGES; EVOLUTION; POROSITY; ROCKS; FLOW; PRECIPITATION AB Although the impact of subsurface geochemical reactions on porosity is relatively well understood, changes in permeability remain difficult to estimate. In this work, pore-network modeling was used to predict permeability based on pore- and pore-throat size distributions determined from analysis of 2D scanning electron microscopy (SEM) images of thin sections and 3D X-ray computed microtomography (CMT) data. The analyzed specimens were a Viking sandstone sample from the Alberta sedimentary basin and an experimental column of reacted Hanford sediments. For the column, a decrease in permeability due to mineral precipitation was estimated, but the permeability estimates were dependent on imaging technique and resolution. X-ray CT imaging has the advantage of reconstructing a 3D pore network while 2D SEM imaging can easily analyze sub-grain and intragranular variations in mineralogy. Pore network models informed by analyses of 2D and 3D images at comparable resolutions produced permeability estimates with relatively good agreement. Large discrepancies in predicted permeabilities resulted from small variations in image resolution. Images with resolutions 0.4 to 4 mu m predicted permeabilities differing by orders of magnitude. While lower-resolution scans can analyze larger specimens, small pore throats may be missed due to resolution limitations, which in turn overestimates permeability in a pore-network model in which pore-to-pore conductances are statistically assigned. Conversely, high-resolution scans are capable of capturing small pore throats, but if they are not actually flow-conducting predicted permeabilities will be below expected values. In addition, permeability is underestimated due to misinterpreting surface-roughness features as small pore throats. Comparison of permeability predictions with expected and measured permeability values showed that the largest discrepancies resulted from the highest resolution images and the best predictions of permeability will result from images between 2 and 4 mu m resolution. To reduce permeability underestimation from analyses of high-resolution images, a resolution threshold between 3 and 15 mu m was found to be effective, but it is not known whether this range is applicable beyond the samples studied here. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Beckingham, L. E.; Peters, C. A.] Princeton Univ, Princeton, NJ 08544 USA. [Um, W.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Jones, K. W.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Lindquist, W. B.] SUNY Stony Brook, Stony Brook, NY 11794 USA. RP Peters, CA (reprint author), Princeton Univ, Princeton, NJ 08544 USA. EM cap@princeton.edu RI Peters, Catherine/B-5381-2013 OI Peters, Catherine/0000-0003-2418-795X FU Department of Energy [DE-FG02-09ER64747, DE-FG02-09ER64748, KP1702030-54908]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886]; NSF MRSEC program through the Princeton Center for Complex Materials [DMR-0819860] FX This material is based upon work supported by the Department of Energy under Award Numbers DE-FG02-09ER64747 (SUNY Stony Brook); DE-FG02-09ER64748 (Princeton University); and KP1702030-54908 (Pacific Northwest National Laboratory). The information does not necessarily reflect the opinion or policy of the federal government and no official endorsement should be inferred. Use of the National Synchrotron Light Source, Brookhaven National Laboratory, was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886. We also acknowledge the use of PRISM Imaging and Analysis Center, which is supported in part by the NSF MRSEC program through the Princeton Center for Complex Materials (Grant DMR-0819860). NR 59 TC 10 Z9 10 U1 7 U2 57 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 DEC PY 2013 VL 62 BP 1 EP 12 DI 10.1016/j.advwatres.2013.08.010 PN A PG 12 WC Water Resources SC Water Resources GA 254DM UT WOS:000327144300001 ER PT J AU Dubey, A Heinonen, O AF Dubey, Archana Heinonen, Olle TI First-principles electronic structure study of rhizoferrin and its Fe(III) complexes SO BIOMETALS LA English DT Article DE Rhizoferrin; Siderophore; Iron transport ID MOLECULAR-ORBITAL METHODS; DRUG-DELIVERY AGENTS; GAUSSIAN-TYPE BASIS; COUPLING-CONSTANTS; SIDEROPHORE RHIZOFERRIN; DIRECTED FERMENTATION; ORGANIC-MOLECULES; IRON; ANALOGS; DEPENDENCE AB We have determined the structure and coordination chemistry of rhizoferrin (Rf), which is a particular type of siderophore, and its Fe(III) complexes using density functional theory calculations. Our results show that the Fe(III) ion binds in an octahedral coordination, with a low-spin (S = 1/2) charge-neutral chiral complex having the largest binding energy of the investigated complexes. We have also calculated nuclear magnetic resonance parameters, such as chemical shifts for H-1 and C-13, and indirect nuclear spin-spin couplings for H-1-H-1 and C-13-H-1 in free Rf and in a low-spin neutral Rf metal complex, as well as nuclear quadrupole interaction parameters, such as asymmetry parameter and nuclear quadrupole coupling constants for N-14. Our calculated values for the chemical shifts for free Rf are in excellent agreement with experimental data while the calculated NMR parameters for Fe(III) complexes are predictions for future experimental work. C1 [Dubey, Archana] Univ Cent Florida, Dept Phys & Astron, Orlando, FL 32816 USA. [Heinonen, Olle] Argonne Natl Lab, Div Mat Sci, Chicago, IL USA. [Heinonen, Olle] Northwestern Univ, Dept Phys & Astron, Chicago, IL 60611 USA. RP Heinonen, O (reprint author), Argonne Natl Lab, Div Mat Sci, Chicago, IL USA. EM heinonen@anl.gov OI Heinonen, Olle/0000-0002-3618-6092 FU US DOE Science Laboratory by UChicago Argonne, LLC. [DE-AC02-06CH11357]; U.S. Department of Energy; National Science Foundation [OCI-1053575] FX Argonne National Laboratory is a US DOE Science Laboratory operated under contract no. DE-AC02-06CH11357 by UChicago Argonne, LLC. The research was performed, in part, at Argonne National Laboratory as a research participant in the Visiting Faculty Program. The program is administered by Argonne's Division of Communication, Education, and Public Affairs (CEPA) with funding provided by the U.S. Department of Energy. This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation grant number OCI-1053575. The authors acknowledge the University of Central Florida Stokes Advanced Research Computing Center for providing computational resources and support that have contributed to results reported herein. URL: http://webstokes.ist.ucf.edu. NR 40 TC 1 Z9 1 U1 1 U2 20 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0966-0844 EI 1572-8773 J9 BIOMETALS JI Biometals PD DEC PY 2013 VL 26 IS 6 BP 1003 EP 1012 DI 10.1007/s10534-013-9677-4 PG 10 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 251KG UT WOS:000326926800013 PM 24065571 ER PT J AU Bellesia, G Gnanakaran, S AF Bellesia, Giovanni Gnanakaran, S. TI Sodium chloride interaction with solvated and crystalline cellulose: sodium ion affects the cellotetraose molecule and the cellulose fibril in aqueous solution SO CELLULOSE LA English DT Article DE Biomass; Sodium chloride; Molecular dynamics; Conformations ID NEUTRON FIBER DIFFRACTION; SYNCHROTRON X-RAY; FAST PYROLYSIS; DYNAMICS; SIMULATION; SYSTEM AB Inorganic salts are a natural component of biomass which have a significant effect on the product yields from a variety of biomass conversion processes. Understanding their effect on biomass at the microscopic level can help discover their mechanistic role. We present a study of the effect of aqueous sodium chloride on the largest component of biomass, cellulose, focused on the thermodynamic and structural effect of a sodium ion on the cellotetraose molecule and the cellulose fibril. Replica exchange molecular dynamics simulations of a cellotetraose molecule reveal a number of preferred cellulose-Na contacts and bridging positions. Large scale MD simulations on a model cellulose fibril find that Na+ perturbs the hydroxymethyl rotational state population and consequently disrupts the 'native' hydrogen bonding network. C1 [Bellesia, Giovanni; Gnanakaran, S.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Theoret Biol & Biophys Grp, Los Alamos, NM 87545 USA. RP Bellesia, G (reprint author), Univ Calif Santa Barbara, Dept Comp Sci, Santa Barbara, CA 93106 USA. EM giovanni.bellesia@gmail.com OI Gnanakaran, S/0000-0002-9368-3044 NR 27 TC 7 Z9 7 U1 2 U2 39 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0969-0239 EI 1572-882X J9 CELLULOSE JI Cellulose PD DEC PY 2013 VL 20 IS 6 BP 2695 EP 2702 DI 10.1007/s10570-013-0063-8 PG 8 WC Materials Science, Paper & Wood; Materials Science, Textiles; Polymer Science SC Materials Science; Polymer Science GA 253XL UT WOS:000327123000004 ER PT J AU Wu, M Sawada, D Ogawa, Y Kimura, S Wada, M Kuga, S AF Wu, Min Sawada, Daisuke Ogawa, Yu Kimura, Satoshi Wada, Masahisa Kuga, Shigenori TI Crystalline alignment of metal ions templated by beta-chitin ester SO CELLULOSE LA English DT Article DE Chitin; Intercalation; Esterification; Ion exchange ID DIFFRACTION AB The highly crystalline beta-chitin from diatom Thalassiosira weissflogii was esterified via intercalation with succinic anhydride followed by simple heating, maintaining the original crystalline order. Due to the introduced free carboxyl groups, the chitin ester crystal showed ion exchange ability for metal cations in aq. solution. Heavy metal cations such as Pb2+ bound to the beta-chitin succinate gave characteristic X-ray diffraction patterns, indicating regular alignment of metal ions. Such materials represent a new type of organometallic architecture, possibly leading to novel functionalities. C1 [Wu, Min; Sawada, Daisuke; Ogawa, Yu; Kimura, Satoshi; Wada, Masahisa; Kuga, Shigenori] Univ Tokyo, Dept Biomat Sci, Grad Sch Agr & Life Sci, Bunkyo Ku, Tokyo 1138657, Japan. [Wu, Min] Chinese Acad Sci, Natl Engn Res Ctr Plast, Tech Inst Phys & Chem, Beijing, Peoples R China. [Sawada, Daisuke] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Ogawa, Yu] Japan Soc Promot Sci, Tokyo, Japan. [Kimura, Satoshi; Wada, Masahisa] Kyung Hee Univ, Coll Life Sci, Dept Plant & Environm New Resources, Yongin 446701, Gyeonggi Do, South Korea. RP Ogawa, Y (reprint author), Univ Tokyo, Dept Biomat Sci, Grad Sch Agr & Life Sci, Bunkyo Ku, 1-1-1 Yayoi, Tokyo 1138657, Japan. EM ayogwa@gmail.com FU [23-2362] FX This study was supported partially by a Grant-in-Aid for JSPS fellows (No. 23-2362). NR 11 TC 1 Z9 1 U1 5 U2 26 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0969-0239 EI 1572-882X J9 CELLULOSE JI Cellulose PD DEC PY 2013 VL 20 IS 6 BP 2757 EP 2763 DI 10.1007/s10570-013-0064-7 PG 7 WC Materials Science, Paper & Wood; Materials Science, Textiles; Polymer Science SC Materials Science; Polymer Science GA 253XL UT WOS:000327123000009 ER PT J AU Chen, CG Leyffer, S Fletcher, R AF Chen, Chungen Leyffer, Sven Fletcher, Roger TI COAP 2012 Best Paper Prize SO COMPUTATIONAL OPTIMIZATION AND APPLICATIONS LA English DT Editorial Material ID LOCAL CONVERGENCE C1 [Chen, Chungen] Shanghai Finance Univ, Dept Appl Math, Shanghai, Peoples R China. [Leyffer, Sven] Argonne Natl Lab, Argonne, IL 60439 USA. [Fletcher, Roger] Univ Dundee, Dundee DD1 4HN, Scotland. RP Chen, CG (reprint author), Shanghai Finance Univ, Dept Appl Math, Shanghai, Peoples R China. NR 5 TC 0 Z9 0 U1 0 U2 3 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0926-6003 EI 1573-2894 J9 COMPUT OPTIM APPL JI Comput. Optim. Appl. PD DEC PY 2013 VL 56 IS 3 BP 503 EP 506 DI 10.1007/s10589-013-9620-1 PG 4 WC Operations Research & Management Science; Mathematics, Applied SC Operations Research & Management Science; Mathematics GA 255LM UT WOS:000327240600001 ER PT J AU Steed, CA Ricciuto, DM Shipman, G Smith, B Thornton, PE Wang, DL Shi, XY Williams, DN AF Steed, Chad A. Ricciuto, Daniel M. Shipman, Galen Smith, Brian Thornton, Peter E. Wang, Dali Shi, Xiaoying Williams, Dean N. TI Big data visual analytics for exploratory earth system simulation analysis SO COMPUTERS & GEOSCIENCES LA English DT Article DE Visualization; Parallel coordinates; Climate; Sensitivity analysis; Data intensive computing; Data mining; Statistical visualization; Multivariate; Big data ID CLIMATE ANALYSIS; PARALLEL; VISUALIZATION AB Rapid increases in high performance computing are feeding the development of larger and more complex data sets in climate research, which sets the stage for so-called "big data" analysis challenges. However, conventional climate analysis techniques are inadequate in dealing with the complexities of today's data. In this paper, we describe and demonstrate a visual analytics system, called the Exploratory Data analysis ENvironment (EDEN), with specific application to the analysis of complex earth system simulation data sets. EDEN represents the type of interactive visual analysis tools that are necessary to transform data into insight, thereby improving critical comprehension of earth system processes. In addition to providing an overview of EDEN, we describe real-world studies using both point ensembles and global Community Land Model Version 4 (CLM4) simulations. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Steed, Chad A.; Ricciuto, Daniel M.; Shipman, Galen; Smith, Brian; Thornton, Peter E.; Wang, Dali; Shi, Xiaoying] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. [Williams, Dean N.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Steed, CA (reprint author), Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA. EM csteed@acm.org; ricciutodm@ornl.gov; gshipman@ornl.gov; smithbe@ornl.gov; thorntonpe@ornl.gov; wangd@ornl.gov; shix@ornl.gov; williams13@llnl.gov RI Thornton, Peter/B-9145-2012; Ricciuto, Daniel/I-3659-2016; OI Thornton, Peter/0000-0002-4759-5158; Ricciuto, Daniel/0000-0002-3668-3021; Steed, Chad/0000-0002-3501-909X FU Office of Biological and Environmental Research; U.S. Department of Energy; Department of Energy [DE-AC05-00OR22725]; Office of Science of the U.S. Department of Energy [DE-AC0500OR22725] FX We wish to express our gratitude to the reviewers and editorial staff of Computers & Geosciences for their valuable feedback. We would also like to thank Jiafu Mao (ORNL) and Zhangshaun Hou (PNNL) for generating the global simulation data sets and parameter samples for the point simulations, respectively. This research is sponsored by the Office of Biological and Environmental Research; U.S. Department of Energy. The work was performed at the Oak Ridge National Laboratory, which is managed by UT-Battelle, LLC, for the Department of Energy, under Contract no. DE-AC05-00OR22725. This research used resources of the Center for Computational Sciences at Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract no. DE-AC0500OR22725. NR 33 TC 19 Z9 19 U1 7 U2 112 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0098-3004 EI 1873-7803 J9 COMPUT GEOSCI-UK JI Comput. Geosci. PD DEC PY 2013 VL 61 BP 71 EP 82 DI 10.1016/j.cageo.2013.07.025 PG 12 WC Computer Science, Interdisciplinary Applications; Geosciences, Multidisciplinary SC Computer Science; Geology GA 252JD UT WOS:000327000100008 ER PT J AU Hoefler, T Dinan, J Buntinas, D Balaji, P Barrett, B Brightwell, R Gropp, W Kale, V Thakur, R AF Hoefler, Torsten Dinan, James Buntinas, Darius Balaji, Pavan Barrett, Brian Brightwell, Ron Gropp, William Kale, Vivek Thakur, Rajeev TI MPI + MPI: a new hybrid approach to parallel programming with MPI plus shared memory SO COMPUTING LA English DT Article DE MPI-3.0; Shared memory; Hybrid parallel programming ID MEMORY MODEL; PROGRAM; THREADS; CODE AB Hybrid parallel programming with the message passing interface (MPI) for internode communication in conjunction with a shared-memory programming model to manage intranode parallelism has become a dominant approach to scalable parallel programming. While this model provides a great deal of flexibility and performance potential, it saddles programmers with the complexity of utilizing two parallel programming systems in the same application. We introduce an MPI-integrated shared-memory programming model that is incorporated into MPI through a small extension to the one-sided communication interface. We discuss the integration of this interface with the MPI 3.0 one-sided semantics and describe solutions for providing portable and efficient data sharing, atomic operations, and memory consistency. We describe an implementation of the new interface in the MPICH2 and Open MPI implementations and demonstrate an average performance improvement of 40 % to the communication component of a five-point stencil solver. C1 [Hoefler, Torsten] ETH, Zurich, Switzerland. [Dinan, James; Buntinas, Darius; Balaji, Pavan; Thakur, Rajeev] Argonne Natl Lab, Argonne, IL 60439 USA. [Barrett, Brian; Brightwell, Ron] Sandia Natl Labs, Sandia, NM USA. [Gropp, William; Kale, Vivek] Univ Illinois, Urbana, IL 61801 USA. RP Hoefler, T (reprint author), ETH, Zurich, Switzerland. EM htor@inf.ethz.ch; dinan@mcs.anl.gov; buntinas@mcs.anl.gov; balaji@mcs.anl.gov; bwbarre@sandia.gov; rbbrigh@sandia.gov; wgropp@illinois.edu; vivek@illinois.edu; thakur@mcs.anl.gov OI Gropp, William/0000-0003-2905-3029 FU U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research [DE-AC02-06CH11357, DE-FC02-10ER26011, DE-FG02-08ER25835]; Department of Energy, Office of Science, U.S. DOE [DE-SC0004131]; United States Department of Energys National Nuclear Security Administration [DE-AC-94AL85000] FX We thank the members of the MPI Forum and the MPI community for their efforts in creating the MPI 3.0 specification. In addition, we thank Jeff RHammond for reviewing a draft of this article. This work was supported by the U.S. Department of Energy, Office of Science, Advanced Scientific Computing Research, under Contract DE-AC02-06CH11357, under award number DE-FC02-10ER26011 with program manager Sonia Sachs, under award number DE-FG02-08ER25835, and as part of the Extreme-scale Algorithms and Software Institute (EASI) by the Department of Energy, Office of Science, U.S. DOE award DE-SC0004131. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energys National Nuclear Security Administration, under contract DE-AC-94AL85000. NR 29 TC 10 Z9 11 U1 1 U2 11 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0010-485X EI 1436-5057 J9 COMPUTING JI Computing PD DEC PY 2013 VL 95 IS 12 BP 1121 EP 1136 DI 10.1007/s00607-013-0324-2 PG 16 WC Computer Science, Theory & Methods SC Computer Science GA 250VT UT WOS:000326885100002 ER PT J AU Revetta, RP Gomez-Alvarez, V Gerke, TL Curioso, C Domingo, JWS Ashbolt, NJ AF Revetta, Randy P. Gomez-Alvarez, Vicente Gerke, Tammie L. Curioso, Claudine Domingo, Jorge W. Santo Ashbolt, Nicholas J. TI Establishment and early succession of bacterial communities in monochloramine-treated drinking water biofilms SO FEMS MICROBIOLOGY ECOLOGY LA English DT Article DE monochloramine; microbial communities; colonization; succession; Mycobacterium; drinking water ID MYCOBACTERIUM-AVIUM; DISTRIBUTION-SYSTEMS; OPPORTUNISTIC PATHOGENS; DIVERSITY; BIODIVERSITY; GENERATION; CHLORINE; MODELS; INTRACELLULARE; CONTAMINATION AB Monochloramine is an increasingly used drinking water disinfectant and has been shown to increase nitrifying bacteria and mycobacteria in drinking waters. The potential successions and development of these bacteria were examined by 16S rRNA gene clone libraries generated from various biofilms within a water distribution system simulator. Biofilms were obtained from in-line and off-line devices using borosilicate glass beads, along with polycarbonate coupons from annular reactors incubated for up to 8months in monochloramine-treated drinking water. No significant difference in community structures was observed between biofilm devices and coupon material; however, all biofilm communities that developed on different devices underwent similar successions over time. Early stages of biofilm formation were dominated by Serratia (29%), Cloacibacterium (23%), Diaphorobacter (16%), and Pseudomonas (7%), while Mycobacterium-like phylotypes were the most predominant populations (>27%) in subsequent months. The development of members of the nontuberculous mycobacteria (NTM) after 3months may impact individuals with predisposing conditions, while nitrifiers (related to Nitrospira moscoviensis and Nitrosospira multiformis) could impact water quality. Overall, 90% of the diversity in all the clone library samples was associated with the phyla Proteobacteria, Actinobacteria, and Bacteroidetes. These results provide an ecological insight into biofilm bacterial successions in monochloramine-treated drinking water. C1 [Revetta, Randy P.; Gomez-Alvarez, Vicente; Curioso, Claudine; Domingo, Jorge W. Santo; Ashbolt, Nicholas J.] US EPA, Off Res & Dev, Cincinnati, OH 45268 USA. [Gerke, Tammie L.] US EPA, ORISE, Cincinnati, OH 45268 USA. RP Ashbolt, NJ (reprint author), US EPA, Off Res & Dev, Cincinnati, OH 45268 USA. EM ashbolt.nick@epa.gov NR 72 TC 23 Z9 24 U1 5 U2 50 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0168-6496 EI 1574-6941 J9 FEMS MICROBIOL ECOL JI FEMS Microbiol. Ecol. PD DEC PY 2013 VL 86 IS 3 BP 404 EP 414 DI 10.1111/1574-6941.12170 PG 11 WC Microbiology SC Microbiology GA 251VQ UT WOS:000326960000004 PM 23789638 ER PT J AU Mohan, AM Hartsock, A Hammack, RW Vidic, RD Gregory, KB AF Mohan, Arvind Murali Hartsock, Angela Hammack, Richard W. Vidic, Radisav D. Gregory, Kelvin B. TI Microbial communities in flowback water impoundments from hydraulic fracturing for recovery of shale gas SO FEMS MICROBIOLOGY ECOLOGY LA English DT Article DE impoundments; hydraulic fracturing; flowback water; petroleum microbiology ID SP-NOV; OIL-FIELD; BACTERIAL COMMUNITIES; GEN-NOV; PETROLEUM RESERVOIR; REDUCING BACTERIUM; BARNETT SHALE; DIVERSITY; SEDIMENTS; WELLS AB Hydraulic fracturing for natural gas extraction from shale produces waste brine known as flowback that is impounded at the surface prior to reuse and/or disposal. During impoundment, microbial activity can alter the fate of metals including radionuclides, give rise to odorous compounds, and result in biocorrosion that complicates water and waste management and increases production costs. Here, we describe the microbial ecology at multiple depths of three flowback impoundments from the Marcellus shale that were managed differently. 16S rRNA gene clone libraries revealed that bacterial communities in the untreated and biocide-amended impoundments were depth dependent, diverse, and most similar to species within the taxa -proteobacteria, -proteobacteria, -proteobacteria, Clostridia, Synergistetes, Thermotogae, Spirochetes, and Bacteroidetes. The bacterial community in the pretreated and aerated impoundment was uniform with depth, less diverse, and most similar to known iodide-oxidizing bacteria in the -proteobacteria. Archaea were identified only in the untreated and biocide-amended impoundments and were affiliated to the Methanomicrobia class. This is the first study of microbial communities in flowback water impoundments from hydraulic fracturing. The findings expand our knowledge of microbial diversity of an emergent and unexplored environment and may guide the management of flowback impoundments. C1 [Mohan, Arvind Murali; Hartsock, Angela; Hammack, Richard W.; Vidic, Radisav D.; Gregory, Kelvin B.] Natl Energy Technol Lab, Pittsburgh, PA USA. [Mohan, Arvind Murali; Gregory, Kelvin B.] Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15213 USA. [Vidic, Radisav D.] Univ Pittsburgh, Dept Civil & Environm Engn, Pittsburgh, PA USA. RP Gregory, KB (reprint author), Carnegie Mellon Univ, Dept Civil & Environm Engn, 5000 Forbes Ave,119 Porter Hall, Pittsburgh, PA 15213 USA. EM kelvin@cmu.edu OI Gregory, Kelvin/0000-0001-5488-2297; Vidic, Radisav/0000-0001-7969-6845 FU RES [DE-FE0004000]; Carnegie Mellon Steinbrenner Institute for Environmental Education and Research FX As part of the National Energy Technology Laboratory's Regional University Alliance (NETL-RUA), a collaborative initiative of the NETL, this technical effort was performed under the RES contract DE-FE0004000. The authors also acknowledge a Graduate Fellowship from the Carnegie Mellon Steinbrenner Institute for Environmental Education and Research to A.M.M. We thank Dr Juan Peng for assistance with sampling procedures and the anonymous reviewers for their thoughtful suggestions and comments on the manuscript. NR 75 TC 29 Z9 30 U1 8 U2 120 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0168-6496 EI 1574-6941 J9 FEMS MICROBIOL ECOL JI FEMS Microbiol. Ecol. PD DEC PY 2013 VL 86 IS 3 BP 567 EP 580 DI 10.1111/1574-6941.12183 PG 14 WC Microbiology SC Microbiology GA 251VQ UT WOS:000326960000016 ER PT J AU Biernat, EP Gross, F Pena, T Stadler, A AF Biernat, Elmar P. Gross, Franz Pena, Teresa Stadler, Alfred TI Scalar-Particle Self-Energy Amplitudes and Confinement in Minkowski Space SO FEW-BODY SYSTEMS LA English DT Article ID FEW-BODY PROBLEM; EQUATIONS; MODEL; COVARIANT; MESONS AB We analyze the analytic structure of the Covariant Spectator Theory (CST) contribution to the self-energy amplitude for a scalar particle in a theory. To this end we derive dispersion relations in 1+1 and in 3+1 dimensional Minkowski space. The divergent loop integrals in 3+1 dimensions are regularized using dimensional regularization. We find that the CST dispersion relations exhibit, in addition to the usual right-hand branch cut, also a left-hand cut. The origin of this "spectator" left-hand cut can be understood in the context of scattering for a scalar -type theory. If the interaction kernel contains a linear confining component, its contribution to the self-energy vanishes exactly. C1 [Biernat, Elmar P.; Pena, Teresa] Univ Tecn Lisboa, Inst Super Tecn, CFTP, P-1049001 Lisbon, Portugal. [Gross, Franz] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Gross, Franz] Coll William & Mary, Williamsburg, VA 23187 USA. [Stadler, Alfred] Univ Evora, Dept Fis, P-7000671 Evora, Portugal. [Stadler, Alfred] Univ Lisbon, Ctr Fis Nucl, P-1649003 Lisbon, Portugal. RP Stadler, A (reprint author), Univ Lisbon, Ctr Fis Nucl, P-1649003 Lisbon, Portugal. EM elmar.biernat@ist.utl.pt; gross@jlab.org; teresa.pena@ist.utl.pt; stadler@cii.fc.ul.pt RI Stadler, Alfred/C-5550-2009; Pena, Teresa/M-4683-2013; Biernat, Elmar/M-6173-2013 OI Stadler, Alfred/0000-0002-9596-0770; Pena, Teresa/0000-0002-3529-2408; Biernat, Elmar/0000-0001-8043-1932 FU Fundacao para a Ciencia e a Tecnologia (FCT) [PTDC/FIS/113940/2009, POCTI/ISFL/2/275]; European Union under the HadronPhysics3 Grant [283286]; Jefferson Science Associates, LLC under U.S. DOE [DE-AC05-06OR23177] FX This work received financial support from Fundacao para a Ciencia e a Tecnologia (FCT) under grant Nos. PTDC/FIS/113940/2009 and POCTI/ISFL/2/275. This work was also partially supported by the European Union under the HadronPhysics3 Grant No. 283286, and by Jefferson Science Associates, LLC under U.S. DOE Contract No. DE-AC05-06OR23177. NR 19 TC 1 Z9 1 U1 0 U2 2 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0177-7963 EI 1432-5411 J9 FEW-BODY SYST JI Few-Body Syst. PD DEC PY 2013 VL 54 IS 12 BP 2283 EP 2301 DI 10.1007/s00601-012-0491-2 PG 19 WC Physics, Multidisciplinary SC Physics GA 253GL UT WOS:000327072000011 ER PT J AU Afnan, IR Gibson, BF AF Afnan, I. R. Gibson, B. F. TI The Reid93 Potential Triton in the Unitary Pole Approximation SO FEW-BODY SYSTEMS LA English DT Article ID 3-NUCLEON SYSTEM AB The Reid93 potential provides a representation of the nucleon-nucleon (NN) scattering data that rivals that of a partial wave analysis. We present here a unitary pole approximation (UPA) for this contemporary NN potential that provides a rank one separable potential for which the wave function of the deuteron (S-3(1)-D-3(1)) and singlet anti-bound (S-1(0)) state are exactly those of the original potential. Our motivation is to use this UPA potential to investigate the sensitivity of the electric dipole moment for the deuteron and H-3 and He-3 to the ground state nuclear wave function. We compare the Reid93 results with those for the original Reid (Reid68) potential to illustrate the accuracy of the bound state properties. C1 [Afnan, I. R.] Flinders Univ S Australia, Sch Chem & Phys Sci, Adelaide, SA 5001, Australia. [Gibson, B. F.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Gibson, BF (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM Iraj.Afnan@Flinders.edu.au; bfgibson@lanl.gov FU National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396] FX The work of BFG was performed 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. NR 16 TC 2 Z9 2 U1 0 U2 1 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0177-7963 EI 1432-5411 J9 FEW-BODY SYST JI Few-Body Syst. PD DEC PY 2013 VL 54 IS 12 BP 2303 EP 2316 DI 10.1007/s00601-012-0496-x PG 14 WC Physics, Multidisciplinary SC Physics GA 253GL UT WOS:000327072000012 ER PT J AU Sanchez-Castro, M Gordon, CT Petit, F Nord, AS Callier, P Andrieux, J Guerin, P Pichon, O David, A Abadie, V Bonnet, D Visel, A Pennacchio, LA Amiel, J Lyonnet, S Le Caignec, C AF Sanchez-Castro, Marta Gordon, Christopher T. Petit, Florence Nord, Alex S. Callier, Patrick Andrieux, Joris Guerin, Patrice Pichon, Olivier David, Albert Abadie, Veronique Bonnet, Damien Visel, Axel Pennacchio, Len A. Amiel, Jeanne Lyonnet, Stanislas Le Caignec, Cedric TI Congenital Heart Defects in Patients with Deletions Upstream of SOX9 SO HUMAN MUTATION LA English DT Article DE congenital heart defect; pierre robin sequence; SOX9; copy number variant; CNV ID PIERRE-ROBIN-SEQUENCE; CAMPOMELIC DYSPLASIA; NONCODING ELEMENTS; PHENOTYPE; MICRODELETION; ORGANIZATION; VALVES; KCNJ2 AB Heterozygous loss-of-function coding-sequence mutations of the transcription factor SOX9 cause campomelic dysplasia, a rare skeletal dysplasia with congenital bowing of long bones (campomelia), hypoplastic scapulae, a missing pair of ribs, pelvic, and vertebral malformations, clubbed feet, Pierre Robin sequence (PRS), facial dysmorphia, and disorders of sex development. We report here two unrelated families that include patients with isolated PRS, isolated congenital heart defect (CHD), or both anomalies. Patients from both families carried a very similar approximate to 1Mb deletion upstream of SOX9. Analysis of ChIP-Seq from mouse cardiac tissue for H3K27ac, a marker of active regulatory elements, led us to identify several putative cardiac enhancers within the deleted region. One of these elements is known to interact with Nkx2.5 and Gata4, two transcription factors responsible for CHDs. Altogether, these data suggest that disruption of cardiac enhancers located upstream of SOX9 may be responsible for CHDs in humans. (C) 2013 Wiley Periodicals, Inc. C1 [Sanchez-Castro, Marta; Guerin, Patrice; Le Caignec, Cedric] INSERM, UMR1087, Inst Thorax, Nantes, France. [Sanchez-Castro, Marta; Guerin, Patrice; Le Caignec, Cedric] Univ Nantes, Nantes, France. [Gordon, Christopher T.; Amiel, Jeanne; Lyonnet, Stanislas] Hop Necker Enfants Malad, INSERM, U781, Paris, France. [Gordon, Christopher T.; Amiel, Jeanne; Lyonnet, Stanislas] Univ Paris 05, Sorbonne Paris Cite, Inst Imagine, Paris, France. [Petit, Florence] CHRU Lille, Hop Jeanne de Flandre, Serv Genet Clin, Lille, France. [Nord, Alex S.; Visel, Axel; Pennacchio, Len A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. [Nord, Alex S.; Pennacchio, Len A.] US DOE, Joint Genome Inst, Walnut Creek, CA USA. [Callier, Patrick] Hop Le Bocage, Dept Genet, Dijon, France. [Andrieux, Joris] CHRU Lille, Hop Jeanne de Flandre, Inst Genet Med, Lille, France. [Pichon, Olivier; David, Albert; Le Caignec, Cedric] CHU Nantes, Serv Genet Med, F-44093 Nantes, France. [Abadie, Veronique] Univ Paris 05, Hop Necker Enfants Malad, Serv Pediat Gen, Paris, France. [Abadie, Veronique; Amiel, Jeanne; Lyonnet, Stanislas] CRMR Natl Reference Ctr Pierre Robin Syndromes &, Paris, France. [Bonnet, Damien] Hop Necker Enfants Malad, AP HP, Ctr Reference Malformat Cardiaques Congenitales C, Paris, France. [Amiel, Jeanne; Lyonnet, Stanislas] Hop Necker Enfants Malad, AP HP, Dept Genet, Paris, France. RP Le Caignec, C (reprint author), CHU Nantes, Serv Genet Med, 9 Quai Moncousu, F-44093 Nantes, France. EM cedric.lecaignec@chu-nantes.fr RI Le Caignec, Cedric/K-8467-2015; Guerin, Patrice/L-6004-2015; Gordon, Christopher/F-1267-2017; Visel, Axel/A-9398-2009; Guerin, Patrice/G-9833-2015 OI Le Caignec, Cedric/0000-0002-0598-653X; Gordon, Christopher/0000-0002-9300-8399; petit, florence/0000-0002-1368-1023; Visel, Axel/0000-0002-4130-7784; FU PHRC Inter regional; Societe Francaise de Cardiologie/Federation Francaise de Cardiologie; Translational Research of Region des Pays de la Loire; Ecole nationale superieure des mines de Nantes; National Human Genome Research Institute [R01HG003988, U54HG006997]; NIDCR [U01-DE020060]; NIH/NIGMS F32 Fellowship [GM105202]; Agence Nationale de la Recherche (EvoDevoMut) FX Contract grant sponsors: PHRC Inter regional (2008); Societe Francaise de Cardiologie/Federation Francaise de Cardiologie (2009); Translational Research of Region des Pays de la Loire (2009); Ecole nationale superieure des mines de Nantes; National Human Genome Research Institute (R01HG003988, U54HG006997); NIDCR (U01-DE020060); NIH/NIGMS F32 Fellowship (GM105202); Agence Nationale de la Recherche (EvoDevoMut 2010). NR 19 TC 15 Z9 17 U1 0 U2 10 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 DEC PY 2013 VL 34 IS 12 BP 1628 EP 1631 DI 10.1002/humu.22449 PG 4 WC Genetics & Heredity SC Genetics & Heredity GA 250PC UT WOS:000326864200008 PM 24115316 ER PT J AU Liu, YL Singh, AK AF Liu, Yanli Singh, Anup K. TI Microfluidic Platforms for Single-Cell Protein Analysis SO JALA LA English DT Review DE microfluidics; single cell; heterogeneity; protein analysis; laminar flow; droplet ID IONIZATION MASS-SPECTROMETRY; PICOLITER-VOLUME; SOFT LITHOGRAPHY; MAMMALIAN-CELLS; GENE-EXPRESSION; SMALL MOLECULES; CHEMICAL LYSIS; FLOW-CYTOMETRY; LIVING CELLS; DEVICES AB Elucidation of the heterogeneity of cells is a challenging task due to the lack of efficient analytical tools to make measurements with single-cell resolution. Microfluidics has emerged as a powerful platform for single-cell analysis with the ability to manipulate small volume and integrate multiple sample preparation steps into one device. In this review, we discuss the differentiating advantages of microfluidic platforms that have been demonstrated for single-cell protein analysis. C1 [Liu, Yanli; Singh, Anup K.] Sandia Natl Labs, Livermore, CA 94551 USA. RP Singh, AK (reprint author), Sandia Natl Labs, Dept Biotechnol & Bioengn, 7011 East Ave,MS 9292, Livermore, CA 94551 USA. EM aksingh@sandia.gov FU National Institute of Dental and Craniofacial Research [R01 DE020891]; National Institute of General Medical Sciences [P50GM085273]; ENIGMA, a Lawrence Berkeley National Laboratory Scientific Focus Area Program; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX The authors disclosed receipt of the following financial support for the research, authorship, and/or publication of this article: Financial support for preparation and some of the work included was provided by the following grants: R01 DE020891, funded by the National Institute of Dental and Craniofacial Research; P50GM085273 (the New Mexico Spatiotemporal Modeling Center), funded by the National Institute of General Medical Sciences; and ENIGMA, a Lawrence Berkeley National Laboratory Scientific Focus Area Program supported by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 82 TC 8 Z9 8 U1 9 U2 99 PU SAGE PUBLICATIONS INC PI THOUSAND OAKS PA 2455 TELLER RD, THOUSAND OAKS, CA 91320 USA SN 2211-0682 EI 1540-2452 J9 JALA-J LAB AUTOM JI JALA PD DEC PY 2013 VL 18 IS 6 SI SI BP 446 EP 454 DI 10.1177/2211068213494389 PG 9 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA 252CB UT WOS:000326981000005 PM 23821679 ER PT J AU Li, X Liu, KH Wu, B Sanchez-Diaz, LE Smith, GS Chen, WR AF Li, Xin Liu, Kao-Hsiang Wu, Bin Sanchez-Diaz, Luis Enrique Smith, Gregory S. Chen, Wei-Ren TI Scattering functions of yolk-shell particles SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID SMALL-ANGLE SCATTERING; HOLLOW SILICA; TEMPLATE; COLLOIDS; SYSTEMS AB The single-particle small-angle scattering properties of the yolk-shell particle, a new type of core-shell particle with a mobile core within the hosting shell, are systematically investigated. The Debye spatial autocorrelation function, pair distance distribution function and intraparticle structure factor (form factor) are calculated and compared with the corresponding scattering functions of reference systems of hard sphere and concentric core-shell particles with identical sizes. On the basis of these theoretical calculations, it is found that the broken centrosymmetry, originating from the mobility of the trapped yolk, results in an imaginary scattering amplitude. As a result, it contributes an additional destructive interference term which smears certain features present in the scattering functions of the reference systems. These theoretical models raise the prospect of jointly using small-angle neutron and X-ray scattering techniques to quantitatively determine the structural characteristics of yolk-shell particles. C1 [Li, Xin; Wu, Bin; Sanchez-Diaz, Luis Enrique; Smith, Gregory S.; Chen, Wei-Ren] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Liu, Kao-Hsiang] MIT, Cambridge, MA 02139 USA. [Liu, Kao-Hsiang] Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan. RP Chen, WR (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. EM chenw@ornl.gov RI Smith, Gregory/D-1659-2016 OI Smith, Gregory/0000-0001-5659-1805 FU US Department of Energy, Basic Energy Sciences, Materials Sciences and Energy Division, and the Scientific User Facilities Division; National Science Council, Taiwan FX The research presented in this work was supported by the US Department of Energy, Basic Energy Sciences, Materials Sciences and Energy Division, and the Scientific User Facilities Division. KHL thanks the New Partnership Program for the Connection to Top Laboratories in the World from the National Science Council, Taiwan, for support. NR 20 TC 2 Z9 2 U1 1 U2 28 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD DEC PY 2013 VL 46 BP 1551 EP 1557 DI 10.1107/S0021889813022917 PN 6 PG 7 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 253FX UT WOS:000327070000003 ER PT J AU Michels-Clark, TM Lynch, VE Hoffmann, CM Hauser, J Weber, T Harrison, R Burgi, HB AF Michels-Clark, T. M. Lynch, V. E. Hoffmann, C. M. Hauser, J. Weber, T. Harrison, R. Buergi, H. B. TI Analyzing diffuse scattering with supercomputers SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID MONTE-CARLO METHODS; GENETIC ALGORITHMS; STACKING DISORDER; EVOLUTIONARY ALGORITHMS; OPTIMIZATION; DIFFRACTION; COMPUTATION AB Two new approaches to quantitatively analyze diffuse diffraction intensities from faulted layer stacking are reported. The parameters of a probability-based growth model are determined with two iterative global optimization methods: a genetic algorithm (GA) and particle swarm optimization (PSO). The results are compared with those from a third global optimization method, a differential evolution (DE) algorithm [Storn & Price (1997). J. Global Optim. 11, 341-359]. The algorithm efficiencies in the early and late stages of iteration are compared. The accuracy of the optimized parameters improves with increasing size of the simulated crystal volume. The wall clock time for computing quite large crystal volumes can be kept within reasonable limits by the parallel calculation of many crystals (clones) generated for each model parameter set on a super- or grid computer. The faulted layer stacking in single crystals of trigonal three-pointed-star-shaped tris(bicylco[2.1.1]hexeno)benzene molecules serves as an example for the numerical computations. Based on numerical values of seven model parameters (reference parameters), nearly noise-free reference intensities of 14 diffuse streaks were simulated from 1280 clones, each consisting of 96 000 layers (reference crystal). The parameters derived from the reference intensities with GA, PSO and DE were compared with the original reference parameters as a function of the simulated total crystal volume. The statistical distribution of structural motifs in the simulated crystals is in good agreement with that in the reference crystal. The results found with the growth model for layer stacking disorder are applicable to other disorder types and modeling techniques, Monte Carlo in particular. C1 [Michels-Clark, T. M.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Michels-Clark, T. M.; Lynch, V. E.; Hoffmann, C. M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Hauser, J.; Buergi, H. B.] Univ Bern, Dept Chem & Biochem, CH-3012 Bern, Switzerland. [Weber, T.] ETH, Lab Kristallog, CH-8093 Zurich, Switzerland. [Harrison, R.] SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA. [Buergi, H. B.] Univ Zurich, Inst Organ Chem, CH-8057 Zurich, Switzerland. RP Michels-Clark, TM (reprint author), Univ Tennessee, Dept Chem, 552 Beuhler Hall,1420 Circle Dr, Knoxville, TN 37996 USA. EM tmichels-clark@ion.chem.utk.edu RI Lynch, Vickie/J-4647-2012; hoffmann, christina/D-2292-2016 OI Lynch, Vickie/0000-0002-5836-7636; hoffmann, christina/0000-0002-7222-5845 FU Sinergia project of the Swiss National Science Foundation; US Department of Energy [DE-AC05-00OR22725] FX We acknowledge John Cobb and Steve Miller for granting us access to the TeraGrid and OIC computing resources and Phillip Bentley from ESS (European Spallation Source) for the use of PSO and GA algorithms implemented in the optimization suite Vop. Many thanks go to Anthony Linden for helpful suggestions and editing and to Michal Chodkiewicz for many fruitful discussions. A special acknowledgment is extended to Andrei Savici for his help in figure and manuscript preparation. We also thank Peter Peterson for his suggestions of computing methods and use of resources. This research was partly funded by a Sinergia project of the Swiss National Science Foundation. This manuscript has been coauthored by the Oak Ridge National Laboratory, managed by UT-Battelle LLC under contract No. DE-AC05-00OR22725 with the US Department of Energy. NR 26 TC 10 Z9 10 U1 1 U2 17 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD DEC PY 2013 VL 46 BP 1616 EP 1625 DI 10.1107/S0021889813025399 PN 6 PG 10 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 253FX UT WOS:000327070000012 ER PT J AU Mason, JK Johnson, OK AF Mason, Jeremy K. Johnson, Oliver K. TI Convergence of the hyperspherical harmonic expansion for crystallographic texture SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID ORIENTATION DISTRIBUTION FUNCTION; POLE-FIGURE INVERSION; POSITIVITY METHOD; OPTIMIZATION; REPRESENTATION; MICROSCOPY; MODEL; MTEX; ODF AB Advances in instrumentation allow a material texture to be measured as a collection of spatially resolved crystallite orientations rather than as a collection of pole figures. However, the hyperspherical harmonic expansion of a collection of spatially resolved crystallite orientations is subject to significant truncation error, resulting in ringing artifacts (spurious oscillations around sharp transitions) and false peaks in the orientation distribution function. This article finds that the ringing artifacts and the accompanying regions of negative probability density may be mitigated or removed entirely by modifying the coefficients of the hyperspherical harmonic expansion by a simple multiplicative factor. An addition theorem for the hyperspherical harmonics is derived as an intermediate result. C1 [Mason, Jeremy K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Mason, Jeremy K.] Bogazici Univ Bebek, TR-34342 Istanbul, Turkey. [Johnson, Oliver K.] MIT, Boston, MA 02139 USA. RP Mason, JK (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM jkylemason@gmail.com RI Mason, Jeremy/P-8188-2014; Mason, Jeremy/P-9567-2015; OI Mason, Jeremy/0000-0002-0425-9816; Mason, Jeremy/0000-0002-0425-9816; Johnson, Oliver/0000-0001-7827-1271 FU US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Lawrence Postdoctoral Fellowship program; Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program; US Department of Energy, Office of Basic Energy Sciences [DE-SC0008926] FX JKM was supported under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under contract DE-AC52-07NA27344, and received further support through the Lawrence Postdoctoral Fellowship program. OKJ received support from the Department of Defense (DoD) through the National Defense Science & Engineering Graduate Fellowship (NDSEG) Program, and received further support for computational resources from the US Department of Energy, Office of Basic Energy Sciences, under award No. DE-SC0008926. NR 31 TC 0 Z9 0 U1 1 U2 13 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD DEC PY 2013 VL 46 BP 1722 EP 1728 DI 10.1107/S0021889813022814 PN 6 PG 7 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 253FX UT WOS:000327070000024 ER PT J AU Wolff, M Kuhns, P Liesche, G Ankner, JF Browning, JF Gutfreund, P AF Wolff, M. Kuhns, P. Liesche, G. Ankner, J. F. Browning, J. F. Gutfreund, P. TI Combined neutron reflectometry and rheology SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID SOLID-LIQUID INTERFACE; HYDROPHOBIC SURFACES; TRIBLOCK COPOLYMERS; AQUEOUS-SOLUTIONS; POLYMER MICELLES; COMPLEX FLUIDS; THIN-FILMS; SHEAR; WATER; FLOW AB Neutron reflectometry has been combined with rheology in order to investigate the solid boundary of liquids and polymers under shear deformation. This approach allows one to apply a controlled stress to a material while resolving the structural arrangements on the sub-nanometre length scale with neutron reflectivity, off-specular scattering and small-angle scattering at the same time. The specularly reflected neutron intensity of a 20% by weight solution of Pluronic F127 in deuterated water in contact with an octadecyl trichlorosilane-covered and a piranha-treated silicon wafer is evaluated. A pronounced difference is found in the structure formed by the polymer micelles at the two surfaces, which is explained by the difference in the affinity of the micellar shell to the solid interfaces. Under deformation, the near interface structure changes at deformations of about 2, 30 and 900%. The structural changes are correlated with changes in the storage and loss modulus of the polymer solution, revealing a transition from more solid to more liquid like properties. C1 [Wolff, M.; Kuhns, P.] Uppsala Univ, Dept Phys & Astron, Div Mat Phys, S-75120 Uppsala, Sweden. [Liesche, G.] Hsch Bremerhaven, Bremerhaven, Germany. [Liesche, G.; Gutfreund, P.] Inst Max Von Laue Paul Langevin, F-38042 Grenoble, France. [Ankner, J. F.; Browning, J. F.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN USA. RP Wolff, M (reprint author), Uppsala Univ, Dept Phys & Astron, Div Mat Phys, Box 516, S-75120 Uppsala, Sweden. EM max.wolff@physics.uu.se; gutfreund@ill.eu OI Browning, James/0000-0001-8379-259X; Ankner, John/0000-0002-6737-5718 FU Swedish Research Council [90045401, A0505501]; STINT [IG2011-2067] FX The authors acknowledge the help of R. Campbell and C. Halbert during the various neutron scattering experiments, as well as the Swedish Research Council (travel grant No. 90045401 and project grant A0505501) and STINT (contract No. IG2011-2067) for financial support. The authors thank the Partnership for Soft Condensed Matter at ILL. NR 37 TC 4 Z9 4 U1 0 U2 20 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD DEC PY 2013 VL 46 BP 1729 EP 1733 DI 10.1107/S0021889813024059 PN 6 PG 5 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 253FX UT WOS:000327070000025 ER PT J AU Wadley, P Crespi, A Gazquez, J Roldan, MA Garcia, P Novak, V Campion, R Jungwirth, T Rinaldi, C Marti, X Holy, V Frontera, C Rius, J AF Wadley, P. Crespi, A. Gazquez, J. Roldan, M. A. Garcia, P. Novak, V. Campion, R. Jungwirth, T. Rinaldi, C. Marti, X. Holy, V. Frontera, C. Rius, J. TI Obtaining the structure factors for an epitaxial film using Cu X-ray radiation SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID TETRAGONAL PHASE; CUMNAS AB Determining atomic positions in thin films by X-ray diffraction is, at present, a task reserved for synchrotron facilities. Here an experimental method is presented which enables the determination of the structure factor amplitudes of thin films using laboratory-based equipment (Cu K alpha radiation). This method was tested using an epitaxial 130 nm film of CuMnAs grown on top of a GaAs substrate, which unlike the orthorhombic bulk phase forms a crystal structure with tetragonal symmetry. From the set of structure factor moduli obtained by applying this method, the solution and refinement of the crystal structure of the film has been possible. The results are supported by consistent high-resolution scanning transmission electron microscopy and stoichiometry analyses. C1 [Wadley, P.; Novak, V.; Jungwirth, T.; Marti, X.] Inst Phys ASCR, Vvi Cukrovarnicka, Prague, Czech Republic. [Wadley, P.; Campion, R.; Jungwirth, T.] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England. [Crespi, A.; Gazquez, J.; Frontera, C.; Rius, J.] ICMAB CSIC, Inst Ciencia Mat Barcelona, Bellaterra, Spain. [Roldan, M. A.] Univ Complutense Madrid, Dept Fis Aplicada 3, Madrid, Spain. [Roldan, M. A.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Garcia, P.] CIN2, Ctr Invest Nanociencia Nanotecnol, Bellaterra, Spain. [Rinaldi, C.] Politecn Milan, LNESS Dipartimento Fis, Como, Italy. [Marti, X.; Holy, V.] Charles Univ Prague, Fac Math & Phys, CR-11636 Prague 1, Czech Republic. [Marti, X.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. RP Marti, X (reprint author), Inst Phys ASCR, Vvi Cukrovarnicka, Prague, Czech Republic. EM xaviermarti@berkeley.edu RI Marti, Xavier/E-1103-2014; Frontera, Carlos/B-4910-2008; Novak, Vit/G-6844-2014; Jungwirth, Tomas/G-8952-2014; Holy, Vaclav/E-1508-2017; OI Marti, Xavier/0000-0003-1653-5619; Frontera, Carlos/0000-0002-0091-4756; Jungwirth, Tomas/0000-0002-9910-1674; Holy, Vaclav/0000-0002-0370-6928; Campion, Richard/0000-0001-8990-8987; Rinaldi, Christian/0000-0001-6930-211X FU Czech Science Foundation [P204/11/P339]; ERC [239739 STEMOX, 268066-0MSPIN]; ORNL's Shared Research Equipment (ShaRE) User Facility; Office of BES, US DOE; Spanish Ministerio de Ciencia e Innovacion Tecnologica [MAT2009-07967, NANOSELECT CSD2007-00041]; Generalitat de Catalunya; Ministry of Education of the Czech Republic [LM2011026]; Fondazione Cariplo via the project EcoMag [2010-0584] FX All of the authors thank X. Llobet from the Scientific and Technological Center of the University of Barcelona for the chemical analysis. XM acknowledges the Czech Science Foundation (project P204/11/P339). JG acknowledges a JAE CSIC grant. Research at UCM (MAR) was supported by an ERC starting investigator award, grant No. 239739 STEMOX. The research was supported in part by ORNL's Shared Research Equipment (ShaRE) User Facility, which is sponsored by the Office of BES, US DOE. JR and CF acknowledge financial support from the Spanish Ministerio de Ciencia e Innovacion Tecnologica (projects MAT2009-07967, consolider NANOSELECT CSD2007-00041) and the Generalitat de Catalunya. TJ and VN acknowledge support from the ERC Advanced Grant 268066-0MSPIN and from the Ministry of Education of the Czech Republic (grant No. LM2011026). CR acknowledges financial support from Fondazione Cariplo via the project EcoMag (project No. 2010-0584). NR 12 TC 5 Z9 5 U1 3 U2 31 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD DEC PY 2013 VL 46 BP 1749 EP 1754 DI 10.1107/S002188981302414X PN 6 PG 6 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 253FX UT WOS:000327070000028 ER PT J AU Chourou, ST Sarje, A Li, XYS Chan, ER Hexemer, A AF Chourou, Slim T. Sarje, Abhinav Li, Xiaoye S. Chan, Elaine R. Hexemer, Alexander TI HipGISAXS: a high-performance computing code for simulating grazing-incidence X-ray scattering data SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID DIBLOCK COPOLYMER FILMS; THIN-FILMS; BLOCK-COPOLYMERS; POLYMER-FILMS; NANOPARTICLE; APPROXIMATION; REFLECTIVITY; MULTILAYERS; GISAXS; ORDER AB This article describes the development of a flexible grazing-incidence small-angle X-ray scattering (GISAXS) simulation code in the framework of the distorted wave Born approximation that effectively utilizes the parallel processing power provided by graphics processors and multicore processors. The code, entitled High-Performance GISAXS, computes the GISAXS image for any given superposition of user-defined custom shapes or morphologies in a material and for various grazing-incidence angles and sample orientations. These capabilities permit treatment of a wide range of possible sample structures, including multilayered polymer films and nanoparticles on top of or embedded in a substrate or polymer film layers. In cases where the material displays regions of significant refractive index contrast, an algorithm has been implemented to perform a slicing of the sample and compute the averaged refractive index profile to be used as the reference geometry of the unperturbed system. A number of case studies are presented, which demonstrate good agreement with the experimental data for a variety of polymer and hybrid polymer/nanoparticle composite materials. The parallelized simulation code is well suited for addressing the analysis efforts required by the increasing amounts of GISAXS data being produced by high-speed detectors and ultrafast light sources. C1 [Chourou, Slim T.; Sarje, Abhinav; Li, Xiaoye S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA. [Chan, Elaine R.; Hexemer, Alexander] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Hexemer, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM ahexemer@lbl.gov FU Office of Science, of the US Department of Energy [DE-AC02-05CH11231, DE-AC05-00OR22725]; Office of Science, Office of Basic Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Director, Office of Science, of the US Department of Energy under contract No. DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the US Department of Energy under contract No. DE-AC02-05CH11231. This work also used resources of the Oak Ridge Leadership Computing Facility at Oak Ridge National Laboratory, which is supported by the Office of Science of the US Department of Energy under contract No. DE-AC05-00OR22725. The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences, of the US Department of Energy under contract No. DE-AC02-05CH11231. We would like to further acknowledge Sunil Sinha, Wen-li Wu, Christopher Soles, Joseph Kline, Kevin Yager, Ting Xu, James Rogers, Edward Kramer, Xiaodan Gu and Thomas Russell for their valuable insights and discussions throughout the various development stages of HipGISAXS and for providing their experimental data sets. NR 42 TC 18 Z9 18 U1 4 U2 32 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD DEC PY 2013 VL 46 BP 1781 EP 1795 DI 10.1107/S0021889813025843 PN 6 PG 15 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 253FX UT WOS:000327070000031 ER PT J AU Dejoie, C McCusker, LB Baerlocher, C Kunz, M Tamura, N AF Dejoie, Catherine McCusker, Lynne B. Baerlocher, Christian Kunz, Martin Tamura, Nobumichi TI Can Laue microdiffraction be used to solve and refine complex inorganic structures? SO JOURNAL OF APPLIED CRYSTALLOGRAPHY LA English DT Article ID CRYSTAL-STRUCTURE DETERMINATION; X-RAY-DIFFRACTION; SYNCHROTRON-RADIATION; PROTEIN CRYSTALLOGRAPHY; QUANTITATIVE-ANALYSIS; WHITE-BEAM; PHOTOGRAPHS; PATTERNS; DYNAMICS; STRESS AB The white-beam Laue diffraction experiment is an attractive alternative to the more conventional monochromatic one for single-crystal structure analysis, because it takes full advantage of the X-ray energy spectrum of a synchrotron source and requires no rotation of the crystal in the beam. Therefore, it could be used for structural characterizations under in situ or operando conditions. The potential of Laue diffraction was recognized and exploited by the protein community many years ago, and the methodology, which involved positioning and rotating the crystal in the beam, has been successfully applied to the determination of both protein and small-molecule crystal structures. Here, it is proposed that the specificities of Laue diffraction are exploited to study randomly oriented stationary microcrystals of inorganic materials. In order to determine the best strategy for collecting a reasonable quantity of data from stationary crystals, a series of simulations on four model structures for three experimental setups have been performed. It is shown that the structures of the four samples can be solved with the dual-space method in SHELX, even though the data sets are highly incomplete and much of the low-resolution part is missing. The experimental setup and data collection strategy for measuring such microcrystals have been developed on BL12.3.2 at the Advanced Light Source in Berkeley. The intensities of reflections with one and two harmonics can be extracted reliably by exploiting the tunable low-energy threshold of a Pilatus detector. In this way, the number of usable reflections can be increased from 75 to 95%. Such Laue microdiffraction data have been measured and used successfully to refine the structures of the model samples. C1 [Dejoie, Catherine; McCusker, Lynne B.; Baerlocher, Christian] ETH, Crystallog Lab, CH-8093 Zurich, Switzerland. [Kunz, Martin; Tamura, Nobumichi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Dejoie, C (reprint author), ETH, Crystallog Lab, Wolfgang Pauli Str 10, CH-8093 Zurich, Switzerland. EM cdejoielbl@gmail.com OI McCusker, Lynne/0000-0003-0074-1733 FU Chevron (Richmond, CA, USA); PSI (Villigen, Switzerland); Swiss National Science Foundation; Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division of the US Department of Energy [DE-AC02-05CH11231] FX The authors would like to thank B. Smith from the Advanced Light Source in Berkeley for the development of the software for the new viewing system on BL-12.3.2. CD gratefully acknowledges funding from Chevron (Richmond, CA, USA), PSI (Villigen, Switzerland) and the Swiss National Science Foundation. The Advanced Light Source at the Lawrence Berkeley National Laboratory is supported by the Office of Science, Office of Basic Energy Sciences, Scientific User Facilities Division of the US Department of Energy under contract No. DE-AC02-05CH11231. NR 53 TC 12 Z9 12 U1 2 U2 22 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0021-8898 EI 1600-5767 J9 J APPL CRYSTALLOGR JI J. Appl. Crystallogr. PD DEC PY 2013 VL 46 BP 1805 EP 1816 DI 10.1107/S0021889813026307 PN 6 PG 12 WC Chemistry, Multidisciplinary; Crystallography SC Chemistry; Crystallography GA 253FX UT WOS:000327070000033 ER PT J AU O'Brien, TA Li, FY Collins, WD Rauscher, SA Ringler, TD Taylor, M Hagos, SM Leung, LR AF O'Brien, Travis A. Li, Fuyu Collins, William D. Rauscher, Sara A. Ringler, Todd D. Taylor, Mark Hagos, Samson M. Leung, L. Ruby TI Observed Scaling in Clouds and Precipitation and Scale Incognizance in Regional to Global Atmospheric Models SO JOURNAL OF CLIMATE LA English DT Article DE Cloud parameterizations; Convective parameterization; General circulation models; Model evaluation; performance; Regional models; Subgrid-scale processes ID HORIZONTAL RESOLUTION; MICROPHYSICS SCHEME; TRMM PRECIPITATION; DYNAMICAL CORE; VERSION 3; PART I; COMMUNITY; SIMULATIONS; SENSITIVITY; CAM3 AB Observations of robust scaling behavior in clouds and precipitation are used to derive constraints on how partitioning of precipitation should change with model resolution. Analysis indicates that 90%-99% of stratiform precipitation should occur in clouds that are resolvable by contemporary climate models (e.g., with 200-km or finer grid spacing). Furthermore, this resolved fraction of stratiform precipitation should increase sharply with resolution, such that effectively all stratiform precipitation should be resolvable above scales of similar to 50 km. It is shown that the Community Atmosphere Model (CAM) and the Weather Research and Forecasting model (WRF) also exhibit the robust cloud and precipitation scaling behavior that is present in observations, yet the resolved fraction of stratiform precipitation actually decreases with increasing model resolution. A suite of experiments with multiple dynamical cores provides strong evidence that this scale-incognizant behavior originates in one of the CAM4 parameterizations. An additional set of sensitivity experiments rules out both convection parameterizations, and by a process of elimination these results implicate the stratiform cloud and precipitation parameterization. Tests with the CAM5 physics package show improvements in the resolution dependence of resolved cloud fraction and resolved stratiform precipitation fraction. C1 [O'Brien, Travis A.; Li, Fuyu; Collins, William D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Collins, William D.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Rauscher, Sara A.; Ringler, Todd D.] Los Alamos Natl Lab, Los Alamos, NM USA. [Taylor, Mark] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Hagos, Samson M.; Leung, L. Ruby] Pacific NW Natl Lab, Richland, WA 99352 USA. RP O'Brien, TA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 84R-0171, Berkeley, CA 94720 USA. EM taobrien@lbl.gov RI Collins, William/J-3147-2014; O'Brien, Travis/M-5250-2013 OI Collins, William/0000-0002-4463-9848; O'Brien, Travis/0000-0002-6643-1175 FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; DOE [DE-AC05-76RL01830] FX The authors would like to formally thank the following people for help with this manuscript: two anonymous reviewers whose thorough and insightful comments greatly improved the manuscript's clarity, Dr. Brian Medeiros of NCAR for advice on running CAM5 in aquaplanet mode, Dr. Peter Caldwell of LLNL for advice in implementing the subgrid-off experiment, and Drs. Matus Martini of PNNL and Andrew Jones of LBNL for a meticulous proofreading of this manuscript. This research was supported by the Director, Office of Science, Office of Biological and Environmental Research of the U.S. Department of Energy Regional and Global Climate Modeling Program (RGCM) and used resources of the National Energy Research Scientific Computing Center (NERSC), also supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC02-05CH11231. The Pacific Northwest National Laboratory is operated for the DOE by Battelle Memorial Institute under Contract DE-AC05-76RL01830. NR 39 TC 17 Z9 17 U1 2 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 DEC PY 2013 VL 26 IS 23 BP 9313 EP 9333 DI 10.1175/JCLI-D-13-00005.1 PG 21 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 253AN UT WOS:000327054100004 ER PT J AU Huang, MY Hou, ZS Leung, LR Ke, YH Liu, Y Fang, ZF Sun, Y AF Huang, Maoyi Hou, Zhangshuan Leung, L. Ruby Ke, Yinghai Liu, Ying Fang, Zhufeng Sun, Yu TI Uncertainty Analysis of Runoff Simulations and Parameter Identifiability in the Community Land Model: Evidence from MOPEX Basins SO JOURNAL OF HYDROMETEOROLOGY LA English DT Article DE Hydrology; Surface fluxes; Land surface model; Model evaluation; performance; Model output statistics ID MINIMUM RELATIVE ENTROPY; METROPOLIS ALGORITHM; GLOBAL OPTIMIZATION; CLIMATE-CHANGE; CALIBRATION; RAINFALL; TOPMODEL; PREDICTION; IDENTIFICATION; INFORMATION AB In this study, the authors applied version 4 of the Community Land Model (CLM4) integrated with an uncertainty quantification (UQ) framework to 20 selected watersheds from the Model Parameter Estimation Experiment (MOPEX) spanning a wide range of climate and site conditions to investigate the sensitivity of runoff simulations to major hydrologic parameters and to assess the fidelity of CLM4, as the land component of the Community Earth System Model (CESM), in capturing realistic hydrological responses. They found that for runoff simulations, the most significant parameters are those related to the subsurface runoff parameterizations. Soil texture-related parameters and surface runoff parameters are of secondary significance. Moreover, climate and soil conditions play important roles in the parameter sensitivity. In general, water-limited hydrologic regime and finer soil texture result in stronger sensitivity of output variables, such as runoff and its surface and subsurface components, to the input parameters in CLM4. This study evaluated the parameter identifiability of hydrological parameters from streamflow observations at selected MOPEX basins and demonstrated the feasibility of parameter inversion/calibration for CLM4 to improve runoff simulations. The results suggest that in order to calibrate CLM4 hydrologic parameters, model reduction is needed to include only the identifiable parameters in the unknowns. With the reduced parameter set dimensionality, the inverse problem is less ill posed. C1 [Huang, Maoyi; Hou, Zhangshuan; Leung, L. Ruby; Ke, Yinghai; Liu, Ying; Fang, Zhufeng; Sun, Yu] Pacific NW Natl Lab, Richland, WA 99352 USA. [Ke, Yinghai] Capital Normal Univ, Dept Resource Environm & Tourism, State Key Lab Urban Environm Proc & Digital Model, Beijing, Peoples R China. [Sun, Yu] Tsinghua Univ, Dept Hydraul Engn, State Key Lab Hydrosci & Engn, Beijing 100084, Peoples R China. RP Huang, MY (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM maoyi.huang@pnnl.gov RI Huang, Maoyi/I-8599-2012; Hou, Zhangshuan/B-1546-2014; OI Huang, Maoyi/0000-0001-9154-9485; Hou, Zhangshuan/0000-0002-9388-6060; Fang, Zhufeng/0000-0002-7085-8016 FU project "Climate Science for a Sustainable Energy Future"; DOE Earth System Modeling Program; U.S. DOE [DE-AC05-76RL01830] FX This work is supported by the project "Climate Science for a Sustainable Energy Future" funded by the DOE Earth System Modeling Program. The Pacific Northwest National Laboratory (PNNL) Platform for Regional Integrated Modeling and Analysis (PRIMA) Initiative provided support for the model configuration and datasets used in the numerical experiments. The authors thank Drs. Matej Durcik, Peter Troch, and Murugesu Sivapalan, as well as the National Weather Service for providing datasets for the MOPEX sites, and Drs. D. Lawrence, S. Swenson, and G.-Y. Niu and the three anonymous reviewers for their constructive comments and suggestions on this study. PNNL is operated for the U.S. DOE by Battelle Memorial Institute under Contract DE-AC05-76RL01830. NR 61 TC 24 Z9 24 U1 1 U2 40 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 1525-755X EI 1525-7541 J9 J HYDROMETEOROL JI J. Hydrometeorol. PD DEC PY 2013 VL 14 IS 6 BP 1754 EP 1772 DI 10.1175/JHM-D-12-0138.1 PG 19 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 255QF UT WOS:000327254200005 ER PT J AU Torriero, AAJ Feldberg, SW Zhang, J Simonov, AN Bond, AM AF Torriero, Angel A. J. Feldberg, Stephen W. Zhang, Jie Simonov, Alexandr N. Bond, Alan M. TI On choosing a reference redox system for electrochemical measurements: a cautionary tale SO JOURNAL OF SOLID STATE ELECTROCHEMISTRY LA English DT Article DE Cyclic voltammetry; Internal reference redox system; Analyte system; Potential zone; Quasi-reference electrode; QRE; Cross-reaction; Midpoint potential; Formal potential AB The potential of a quasi-reference electrode can be determined by introducing an internal reference redox system (IRRS) which comprises either the oxidizable or reducible form of a reversible (and, ideally, outer-sphere) redox couple and then observing the cyclic voltammetric responses. The objective is to choose the IRRS so that the cyclic voltammetric response for the simultaneously present electroactive analyte system (ANS) can be observed independently of the IRRS response. We identify three fundamental paradigms describing the relative positioning of the IRRS and ANS on the potential scale, the operative redox components for the IRRS and ANS, and the starting potential (E (start)), reversing potential (E (rev)), and ending potential (E (end)) for the cyclic voltammetric scan as follows: paradigm A, an optimal paradigm which can produce completely independent cyclic voltammetric responses for the IRRS or for ANS; paradigm B, a less-than-optimal paradigm which can produce an independent cyclic voltammetry (CV) response for the ANS or a mixed response for the IRRS with that response on top of the ANS response; paradigm C, a problematic paradigm that can produce an independent CV response for the IRRS or a mixed response for the ANS with that response on top of the IRRS response; and any mixed response produces a thermodynamically favored redox cross-reaction which couples the IRRS and ANS systems and which can complicate the analysis of the ANS and IRRS responses. The conclusion is that paradigm C is to be avoided. C1 [Torriero, Angel A. J.] Deakin Univ, Inst Frontier Mat, Melbourne, Vic 3125, Australia. [Feldberg, Stephen W.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Feldberg, Stephen W.; Zhang, Jie; Simonov, Alexandr N.; Bond, Alan M.] Monash Univ, Sch Chem, Melbourne, Vic 3800, Australia. RP Feldberg, SW (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM Feldberg@bnl.gov RI Zhang, Jie/E-1525-2011; Simonov, Alexandr/K-1118-2013 OI Zhang, Jie/0000-0003-2493-5209; Simonov, Alexandr/0000-0003-3063-6539 FU Australian Research Council FX S.W.F. thanks Dennis Evans, Darrell Elton, and Allen Bard for their helpful discussion. S. W. F. gratefully acknowledges the Australian Research Council for funding the travel to Australia, and also, thanks go to John Miller and the Chemistry Department, Brookhaven National Laboratory, for supporting his guest appointment in that department; A. M. B., J.Z., and A.N.S. thank the Australian Research Council for support of this work. S. W. F. would also like to thank Alan Bond for nearly 25 years of stimulating collaboration. NR 9 TC 2 Z9 2 U1 1 U2 12 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1432-8488 EI 1433-0768 J9 J SOLID STATE ELECTR JI J. Solid State Electrochem. PD DEC PY 2013 VL 17 IS 12 SI SI BP 3021 EP 3026 DI 10.1007/s10008-013-2183-3 PG 6 WC Electrochemistry SC Electrochemistry GA 253ID UT WOS:000327077000008 ER PT J AU Lentz, M Klaus, M Reimers, W Clausen, B AF Lentz, M. Klaus, M. Reimers, W. Clausen, B. TI Effect of high temperature heat treatments on the deformation behavior of Mg-2%Mn-0.7%Ce extrusions investigated by in-situ energy-dispersive synchrotron X-ray diffraction and elasto-plastic self-consistent modeling SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING LA English DT Article DE Mg-RE alloy; Heat treatment; EPSC; In-situ diffraction; Deformation behavior ID GRAIN-SIZE; MECHANICAL-PROPERTIES; NEUTRON-DIFFRACTION; MAGNESIUM ALLOY; TEXTURE; MG; DUCTILITY; ME21 AB The effect of high temperature heat treatments on the deformation behavior of ME21 extrusions was analyzed. Heat treatments at temperatures > 475 degrees C result in significant grain growth with an associated enhancement of the rare earth (RE) texture component and in the growth of Mg12Ce precipitates and manganese containing dispersoids. Additionally, the number density of the dispersoids is decreased drastically. These microstructural changes produce a dramatic increase in the elongation to failure in room-temperature uniaxial compression tests. Thereby, elongations to failure up to 0.7 true strain where observed. The combination of in-situ energy-dispersive synchrotron X-ray diffraction and Elasto-Plastic Self-Consistent (EPSC) modeling shows that the texture modification increases the activity of slip-systems reducing the twin volume fraction. The deformation at high strains is predominantly realized by (c+a)pyramidal and (a)-basal slip. (C) 2013 Elsevier B.V. All rights reserved. C1 [Lentz, M.; Reimers, W.] Tech Univ Berlin, D-10587 Berlin, Germany. [Klaus, M.] Helmholtz Zentrum Berlin Mat & Energien, D-12489 Berlin, Germany. [Clausen, B.] Los Alamos Natl Lab, LANSCE LC, Los Alamos, NM 87545 USA. RP Lentz, M (reprint author), Tech Univ Berlin, Ernst Reuter Pl 1, D-10587 Berlin, Germany. EM martin.lentz@tu-berlin.de RI Clausen, Bjorn/B-3618-2015; OI Clausen, Bjorn/0000-0003-3906-846X; Lentz, Martin/0000-0001-8310-0063 FU Deutsche Forschungsgemeinschaft (DFG) [RE 688/67-1]; US Department of Energy Office of Basic Energy Science [FWP 06SCPE401] FX The authors M. Lentz and W. Reimers are grateful for the financial support of the Deutsche Forschungsgemeinschaft (DFG) under the contract number RE 688/67-1. B. Clausen acknowledges support from US Department of Energy Office of Basic Energy Science through Project FWP 06SCPE401. The authors would like to thank Dr. T. Link (TU Berlin, Metallische Werkstoffe) for his support of the TEM analysis. The authors thank Dipl.-Ing. Iryna Driehorst for the realization of the SEM. The authors thank Dr. C.N. Tome (Los Alamos National Laboratory, MST-8, NM, USA) for providing the EPSC 4 code and the helpful discussion. NR 22 TC 6 Z9 6 U1 1 U2 17 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 DEC 1 PY 2013 VL 586 BP 178 EP 189 DI 10.1016/j.msea.2013.08.020 PG 12 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA 251BW UT WOS:000326903800024 ER PT J AU Brown, DW Clausen, B Sisneros, TA Balogh, L Beyerlein, IJ AF Brown, Donald W. Clausen, B. Sisneros, T. A. Balogh, L. Beyerlein, I. J. TI In Situ Neutron Diffraction Measurements During Annealing of Deformed Beryllium With Differing Initial Textures SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID LINE-PROFILE ANALYSIS; HOT-PRESSED BERYLLIUM; X-RAY-DIFFRACTION; STRAIN-RATE; PLASTIC-DEFORMATION; MAGNESIUM; TEMPERATURE; SLIP; DIFFRACTOMETER; EVOLUTION AB The recovery of deformed beryllium was studied with mechanical testing and in situ neutron diffraction measurements. The initial texture of the material and the deformation rate were manipulated to produce four distinct deformation microstructures. The dislocation density was determined from line profile analysis of the neutron diffraction data collected as a function of temperature during annealing to a maximum homologous temperature of 0.53 following deformation. Mechanical testing was completed after the in situ annealing to determine the extent of the recovery of the flow stress. Both the dislocation density and flow stress recovered significantly by a relatively low homologous temperature of 0.3. A comparison with model calculations using a dislocation-based hardening law indicates that it is forest-type dislocations that annihilate during the relatively low temperature anneal; the dislocation substructure was stable at these temperatures. Finally, the motion of the dislocations during annealing prevented the development of intergranular thermal stresses due to the crystallographically anisotropic thermal expansion of beryllium. C1 [Brown, Donald W.; Sisneros, T. A.; Balogh, L.] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. [Clausen, B.] Los Alamos Natl Lab, LANSCE LC, Los Alamos, NM 87545 USA. [Beyerlein, I. J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Brown, DW (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA. EM dbrown@lanl.gov RI Clausen, Bjorn/B-3618-2015; Balogh, Levente/S-1238-2016 OI Clausen, Bjorn/0000-0003-3906-846X; FU U.S. DOE, Office of Basic Energy Sciences; DOE [DE-AC52-06NA25396]; US Department of Energy, Office of Basic Energy Sciences [FWP-06SCPE401] FX The Lujan Center at the Los Alamos Neutron Science Center at LANSCE is funded by the U.S. DOE, Office of Basic Energy Sciences. The Los Alamos National Laboratory is operated by Los Alamos National Security LLC under DOE contract DE-AC52-06NA25396. IJB acknowledges full support and DWB partial support by the US Department of Energy, Office of Basic Energy Sciences (ProjectNo: FWP-06SCPE401). The authors wish to thank Dr. Carlos Tome for critical reading of the manuscript. NR 46 TC 5 Z9 5 U1 1 U2 17 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 DEC PY 2013 VL 44A IS 13 BP 5665 EP 5675 DI 10.1007/s11661-013-1932-3 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 255OH UT WOS:000327249200008 ER PT J AU Naleway, SE Greene, RB Gludovatz, B Dave, NKN Ritchie, RO Kruzic, JJ AF Naleway, Steven E. Greene, Rawley B. Gludovatz, Bernd Dave, Neil K. N. Ritchie, Robert O. Kruzic, Jamie J. TI A Highly Fatigue-Resistant Zr-Based Bulk Metallic Glass SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE LA English DT Article ID CRACK-GROWTH-BEHAVIOR; CORROSION-FATIGUE; AMORPHOUS ALLOY; FRACTURE AB The strength-normalized fatigue endurance strength of the bulk metallic glass (BMG) Zr52.5Cu17.9Ni14.6Al10Ti5 (Vitreloy 105) has been reported to be the highest for any BMG; however, to date, there has been no explanation of why this material is so much better than other Zr-based compositions. In this study, the fatigue-crack growth behavior of Zr52.5Cu17.9Ni14.6Al10Ti5 was compared in ambient air vs dry nitrogen environment. The excellent fatigue life behavior is attributed to a relatively high fatigue threshold (Delta K (TH) a parts per thousand 2 MPaaem) and a lack of sensitivity to environmental effects on fatigue-crack growth in ambient air, as compared to other Zr-based BMGs. Fatigue life experiments conducted in ambient air confirmed the excellent fatigue life properties with a 10(7)-cycle endurance strength of similar to 0.24 of the ultimate tensile strength; however, it was also found that casting porosity, even in limited amounts, could reduce this endurance strength by as much as similar to 60 pct. Overall, the BMG Zr52.5Cu17.9Ni14.6Al10Ti5 appears to have excellent strength and fatigue properties and should be considered as a prime candidate material for future applications where good mechanical fatigue resistance is required. C1 [Naleway, Steven E.; Greene, Rawley B.; Kruzic, Jamie J.] Oregon State Univ, Sch Mech Ind & Mfg Engn, Mat Sci Program, Corvallis, OR 97331 USA. [Gludovatz, Bernd; Dave, Neil K. N.; Ritchie, Robert O.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Dave, Neil K. N.; Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Kruzic, JJ (reprint author), Oregon State Univ, Sch Mech Ind & Mfg Engn, Mat Sci Program, Corvallis, OR 97331 USA. EM jamie.kruzic@oregonstate.edu RI Ritchie, Robert/A-8066-2008; Kruzic, Jamie/M-3558-2014; Naleway, Steven/K-3497-2016; OI Ritchie, Robert/0000-0002-0501-6998; Kruzic, Jamie/0000-0002-9695-1921; Naleway, Steven/0000-0001-9413-0399; Gludovatz, Bernd/0000-0002-2420-3879 FU Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, of the U. S. Department of Energy [DE-AC02-05CH11231]; Arthur E. Hitsman Faculty Scholarship FX The authors wish to thank Melissa McGee for aid in sample preparation and testing and Andy Waniuk of Liquidmetal Technologies for help in preparing the BMG plates. Support for BG and ROR was provided by the Director, Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, of the U. S. Department of Energy under Contract No. DE-AC02-05CH11231. JJK would like to acknowledge the support of the Arthur E. Hitsman Faculty Scholarship. NR 26 TC 6 Z9 7 U1 1 U2 51 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 DEC PY 2013 VL 44A IS 13 BP 5688 EP 5693 DI 10.1007/s11661-013-1923-4 PG 6 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA 255OH UT WOS:000327249200010 ER PT J AU Yu, XY Liu, BW Yang, L AF Yu, Xiao-Ying Liu, Bingwen Yang, Li TI Imaging liquids using microfluidic cells SO MICROFLUIDICS AND NANOFLUIDICS LA English DT Review DE Microfluidic cell; Fabrication; Liquid; Vacuum compatible; In situ; Imaging ID TRANSMISSION ELECTRON-MICROSCOPY; IN-SITU OBSERVATION; X-RAY-DIFFRACTION; PROTEIN CRYSTALLIZATION; SPECTROSCOPIC DETECTION; SYNCHROTRON-RADIATION; ELECTROCHEMICAL-CELL; LITHIUM BATTERIES; ENVIRONMENTAL TEM; MASS-SPECTROMETRY AB Chemistry occurring in the liquid and liquid surface is important in many applications. Chemical imaging of liquids using vacuum-based analytical techniques is challenging due to the difficulty in working with liquids with high volatility. Recent development in microfluidics enabled and increased our capabilities to study liquid in situ using sensitive techniques such as electron microscopy and spectroscopy. Due to its small size, low cost, and flexibility in design, liquid cells based on microfluidics have been increasingly used in studying and imaging complex phenomena involving liquids. This paper presents a review of microfluidic cells that were developed to adapt to electron microscopes and various spectrometers for in situ chemical analysis and imaging of liquids. The following topics will be covered, including cell designs, fabrication techniques, unique technical features for vacuum compatible cells (e.g., detection windows, device materials), and imaging with electron microscopy and spectroscopy. Challenges are summarized and recommendations for future development priority are proposed. C1 [Yu, Xiao-Ying; Liu, Bingwen] Pacific NW Natl Lab, Atmospher Sci & Global Climate Change Div, Richland, WA 99352 USA. [Yang, Li] Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA. RP Yu, XY (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Climate Change Div, Richland, WA 99352 USA. EM xiaoying.yu@pnnl.gov; bingwen.liu@pnnl.gov; li.yang@pnnl.gov RI Yu, Xiao-Ying/L-9385-2013 OI Yu, Xiao-Ying/0000-0002-9861-3109 FU US Department of Energy; PNNL Laboratory Directed Research and Development fund; Department of Energy's Office of Biological and Environmental Research (OBER) FX The work was supported by US Department of Energy under the auspices of the Use At the Facility Fund at the Pacific Northwest National Laboratory (PNNL) and the PNNL Laboratory Directed Research and Development fund. The authors are grateful for the editorial suggestions from Bruce Harrer. The research was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research (OBER) and located at PNNL. NR 125 TC 9 Z9 9 U1 3 U2 89 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1613-4982 EI 1613-4990 J9 MICROFLUID NANOFLUID JI Microfluid. Nanofluid. PD DEC PY 2013 VL 15 IS 6 BP 725 EP 744 DI 10.1007/s10404-013-1199-4 PG 20 WC Nanoscience & Nanotechnology; Instruments & Instrumentation; Physics, Fluids & Plasmas SC Science & Technology - Other Topics; Instruments & Instrumentation; Physics GA 254AD UT WOS:000327131200001 ER PT J AU Garbrecht, B Glowna, F Schwaller, P AF Garbrecht, Bjoern Glowna, Frank Schwaller, Pedro TI Scattering rates for leptogenesis: Damping of lepton flavour coherence and production of singlet neutrinos SO NUCLEAR PHYSICS B LA English DT Article ID BARYOGENESIS; ASYMMETRIES; MODEL AB Using the Closed Time Path (CTP) approach, we perform a systematic leading order calculation of the relaxation rate of flavour correlations of left-handed Standard Model leptons. This quantity is of pivotal relevance for flavoured leptogenesis in the Early Universe, and we find it to be 5.19 x 10(-3)T at T = 10(7) GeV and 4.83 x 10(-3)T at T = 10(13) GeV, in substantial agreement with estimates used in previous phenomenological analyses. These values apply to the Standard Model with a Higgs-boson mass of 125 GeV. The dependence of the numerical coefficient on the temperature T is due to the renormalisation group running. The leading linear and logarithmic dependencies of the flavour relaxation rate on the gauge and top-quark couplings are extracted, such that the results presented in this work can readily be applied to extensions of the Standard Model. We also derive the production rate of light (compared to the temperature) sterile right-handed neutrinos, a calculation that relies on the same methods. We confirm most details of earlier results, but find a substantially larger contribution from the t-channel exchange of fermions. (C) 2013 Elsevier B.V. All rights reserved. C1 [Garbrecht, Bjoern; Glowna, Frank] Tech Univ Munich, Phys Dept T70, D-85748 Garching, Germany. [Garbrecht, Bjoern; Glowna, Frank] Rhein Westfal TH Aachen, Inst Theoret Teilchenphys & Kosmol, D-52056 Aachen, Germany. [Schwaller, Pedro] Argonne Natl Lab, HEP Div, Argonne, IL 60439 USA. [Schwaller, Pedro] Univ Illinois, Dept Phys, Chicago, IL 60607 USA. RP Garbrecht, B (reprint author), Tech Univ Munich, Phys Dept T70, James Franck Str, D-85748 Garching, Germany. EM garbrecht@tum.de FU U.S. Department of Energy, Division of High Energy Physics [DE-AC02-06CH1 1357, DE-FG02-12ER41811]; Gottfried Wilhelm Leibniz programme of the DFG; DFG cluster of excellence 'Origin and Structure of the Universe' FX We thank M. Beneke for discussions and collaboration in early stages of this project. Research of P.S. was supported by the U.S. Department of Energy, Division of High Energy Physics, under contracts DE-AC02-06CH1 1357 and DE-FG02-12ER41811. B.G. and F.G. acknowledge support by the Gottfried Wilhelm Leibniz programme of the DFG, and by the DFG cluster of excellence 'Origin and Structure of the Universe'. NR 50 TC 13 Z9 13 U1 0 U2 1 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 DEC 1 PY 2013 VL 877 IS 1 BP 1 EP 35 DI 10.1016/j.nuclphysb.2013.08.020 PG 35 WC Physics, Particles & Fields SC Physics GA 253QT UT WOS:000327105100001 ER PT J AU Vilasi, M Pint, B Monceau, D AF Vilasi, Michel Pint, Bruce Monceau, Daniel TI Hot Corrosion and Degradation in Complex Atmospheres SO OXIDATION OF METALS LA English DT Editorial Material C1 [Vilasi, Michel] Univ Lorraine, Nancy, France. [Pint, Bruce] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Monceau, Daniel] CIRIMAT, INP Toulouse CNRS, F-31030 Toulouse, France. RP Vilasi, M (reprint author), Univ Lorraine, Nancy, France. EM michel.vilasi@ijl.nancy-universite.fr; pintba@ornl.gov; daniel.monceau@ensiacet.fr RI Pint, Bruce/A-8435-2008 OI Pint, Bruce/0000-0002-9165-3335 NR 0 TC 0 Z9 0 U1 1 U2 8 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 DEC PY 2013 VL 80 IS 5-6 BP 453 EP 454 DI 10.1007/s11085-013-9402-2 PG 2 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA 253JN UT WOS:000327081200001 ER PT J AU Holcomb, GR Tylczak, J Meier, GH Lutz, BS Jung, K Mu, N Yanar, NM Pettit, FS Zhu, JX Wise, A Laughlin, DE Sridhar, S AF Holcomb, Gordon R. Tylczak, Joseph Meier, Gerald H. Lutz, Bradley S. Jung, Keeyoung Mu, Nan Yanar, Nazik M. Pettit, Frederick S. Zhu, Jingxi Wise, Adam Laughlin, David E. Sridhar, Seetharaman TI Fireside Corrosion in Oxy-fuel Combustion of Coal SO OXIDATION OF METALS LA English DT Article DE Fireside corrosion; Oxidation; Oxy-fuel combustion; Boilers AB Oxy-fuel combustion is burning a fuel in oxygen rather than air for ease of capture of CO2 from for reuse or sequestration. Corrosion issues associated with the environment change (replacement of much of the N-2 with CO2 and higher sulfur levels) from air- to oxy-firing were examined. Alloys studied included model Fe-Cr alloys and commercial ferritic steels, austenitic steels, and nickel base superalloys. The corrosion behavior is described in terms of corrosion rates, scale morphologies, and scale/ash interactions for the different environmental conditions. Evidence was found for a threshold for severe attack between 10(-4) and 10(-3) atm of SO3 at 700 A degrees C. C1 [Holcomb, Gordon R.; Tylczak, Joseph] Natl Energy Technol Lab, Albany, OR 97321 USA. [Meier, Gerald H.; Lutz, Bradley S.; Jung, Keeyoung; Mu, Nan; Yanar, Nazik M.; Pettit, Frederick S.; Zhu, Jingxi; Wise, Adam; Laughlin, David E.; Sridhar, Seetharaman] Natl Energy Technol Lab, Pittsburgh, PA USA. [Meier, Gerald H.; Lutz, Bradley S.; Jung, Keeyoung; Mu, Nan; Yanar, Nazik M.; Pettit, Frederick S.] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA. [Zhu, Jingxi; Wise, Adam; Laughlin, David E.; Sridhar, Seetharaman] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA. RP Holcomb, GR (reprint author), Natl Energy Technol Lab, 1450 Queen Ave SW, Albany, OR 97321 USA. EM gordon.holcomb@netl.doe.gov; joseph.tylczak@netl.doe.gov; ghmeier@pitt.edu; bll30@pitt.edu; keejoung.jung@rist.re.kr; austinmu@hotmail.com; nmy4@pitt.edu; pettitfs@pitt.edu; jingxiz@andrew.cmu.edu; adamwise@andrew.cmu.edu; dl0p@andrew.cmu.edu; sridhars@andrew.cmu.edu RI Holcomb, Gordon/G-9070-2013; Tylczak, Joseph/C-7956-2009; OI Holcomb, Gordon/0000-0003-3542-5319; Tylczak, Joseph/0000-0002-0391-2350; Zhu, Jingxi/0000-0002-0019-0647 FU United States Government FX This report was prepared as an account of work sponsored by an agency of the United States Government. Neither the United States Government nor any agency thereof, nor any of their employees, makes any warranty, express or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 10 TC 6 Z9 7 U1 0 U2 30 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 DEC PY 2013 VL 80 IS 5-6 BP 599 EP 610 DI 10.1007/s11085-013-9399-6 PG 12 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA 253JN UT WOS:000327081200014 ER PT J AU Zhang, JS AF Zhang, Jinsuo TI Long-Term Behaviors of Oxide Layer in Liquid Lead-Bismuth Eutectic (LBE), Part I: Model Development and Validation SO OXIDATION OF METALS LA English DT Article DE Corrosion model; Liquid metal; Oxidation; Protective layer ID CR ALLOYS; OXIDATION; CORROSION; STEELS; MECHANISM; KINETICS; SYSTEMS; FLOW AB For all LBE-cooled systems, the oxygen control technology must be applied for inhibiting corrosion by the liquid metal through formation of protective oxide layers on the structural material surface. The present study focuses on the stability of the protective layer in long-term operations subjected to LBE corrosion. This article, focusing on the modeling development and validation, is the first part of the systematic study. A chemical corrosion model, taking into account the oxide layer removal mechanisms by LBE, is developed. The model is partially validated by available long-term and short-term experimental measurements. C1 [Zhang, Jinsuo] Ohio State Univ, Dept Mech & Aerosp Engn, Columbus, OH 43210 USA. [Zhang, Jinsuo] Los Alamos Natl Lab, Los Alamos, NM USA. [Zhang, Jinsuo] Peter L&C, Scott Lab, Columbus, OH 43210 USA. RP Zhang, JS (reprint author), Peter L&C, Scott Lab, 201 W 19th Ave, Columbus, OH 43210 USA. EM zhang.3558@osu.edu RI Zhang, Jinsuo/H-4717-2012 OI Zhang, Jinsuo/0000-0002-3412-7769 FU Hyperion Power LLC through a CRADA [LA-UR-11-04116]; LANL FX This paper was based on a report (LA-UR-11-04116) which was prepared as an account of work sponsored by the Hyperion Power LLC through a CRADA with LANL. The author is grateful to P. McClure, R. Kapernick, D. Poston and D. Dixon for discussion and good comments. Special thinks go to Dr. Carsten Schroer at Karlsruher Institut fuer Technologie (KIT) for providing long-term experimental data. NR 30 TC 4 Z9 4 U1 1 U2 11 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 DEC PY 2013 VL 80 IS 5-6 BP 669 EP 685 DI 10.1007/s11085-013-9450-7 PG 17 WC Metallurgy & Metallurgical Engineering SC Metallurgy & Metallurgical Engineering GA 253JN UT WOS:000327081200019 ER PT J AU Hovis, KM Mojica, S McDermott, JE Pedersen, L Simhi, C Rank, RG Myers, GSA Ravel, J Hsia, RC Bavoil, PM AF Hovis, Kelley M. Mojica, Sergio McDermott, Jason E. Pedersen, Laura Simhi, Chana Rank, Roger G. Myers, Garry S. A. Ravel, Jacques Hsia, Ru-ching Bavoil, Patrik M. TI Genus-optimized strategy for the identification of chlamydial type III secretion substrates SO PATHOGENS AND DISEASE LA English DT Article DE Chlamydia; type III secretion; effector ID EARLY-CYCLE DEVELOPMENT; GRAM-NEGATIVE BACTERIA; YERSINIA-PSEUDOTUBERCULOSIS; TRANSLOCATED PROTEIN; TRACHOMATIS; PNEUMONIAE; INFECTION; LOCALIZATION; CHAPERONES; EXPRESSION AB Among chlamydial virulence factors are the type III secretion (T3S) system and its effectors. T3S effectors target host proteins to benefit the infecting chlamydiae. The assortment of effectors, each with a unique function, varies between species. This variation likely contributes to differences in host specificity and disease severity. A dozen effectors of Chlamydia trachomatis have been identified; however, estimates suggest that more exist. A T3S prediction algorithm, SVM-based Identification and Evaluation of Virulence Effectors (SIEVE), along with a Yersinia surrogate secretion system helped to identify a new T3S substrate, CT082, which rather than functioning as an effector associates with the chlamydial envelope after secretion. SIEVE was modified to improve/expand effector predictions to include all sequenced genomes. Additional adjustments were made to the existing surrogate system whereby the N terminus of putative effectors was fused to a known effector lacking its own N terminus and was tested for secretion. Expansion of effector predictions by cSIEVE and modification of the surrogate system have also assisted in identifying a new T3S substrate from C.psittaci. The expanded predictions along with modifications to improve the surrogate secretion system have enhanced our ability to identify novel species-specific effectors, which upon characterization should provide insight into the unique pathogenic properties of each species. The manuscript describes the application of new algorithms for computational discovery of type III secretion substrates in Chlamydiae, a group of pathogenic bacteria with limited experimental tools available for virulence gene discovery. C1 [Hovis, Kelley M.; Mojica, Sergio; Pedersen, Laura; Simhi, Chana; Bavoil, Patrik M.] Univ Maryland, Sch Dent, Dept Microbial Pathogenesis, Baltimore, MD 21201 USA. [McDermott, Jason E.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Rank, Roger G.] Arkansas Childrens Hosp, Res Inst, Little Rock, AR 72202 USA. [Myers, Garry S. A.; Ravel, Jacques] Univ Maryland, Sch Med, Inst Genome Sci, Baltimore, MD 21201 USA. [Hsia, Ru-ching] Univ Maryland, Sch Dent, Core Imaging Facil, Baltimore, MD 21201 USA. RP Hovis, KM (reprint author), Univ Maryland, Sch Dent, Dept Microbial Pathogenesis, 650 West Baltimore St, Baltimore, MD 21201 USA. EM khovis@umaryland.edu RI Myers, Garry/E-7708-2011; OI Myers, Garry/0000-0002-4756-4810; Ravel, Jacques/0000-0002-0851-2233 FU National Institute of Allergy and Infectious Diseases (NIAID) of the National Institutes of Health (NIH) [U19AI084044]; NIH-NIAID [Y1-A1-8401-01, AI007540]; NIH/NIAID [A1022933-22A1]; NIH-NIDR [DE007309]; NIH-NIAID; UMB School of Dentistry FX Research reported in this publication was supported by the National Institute of Allergy and Infectious Diseases (NIAID) of the National Institutes of Health (NIH) under award number U19AI084044 to R.R., G.M., J.R., and P.B.; J.M. was supported by the NIH-NIAID through interagency agreement Y1-A1-8401-01 and by Grant NIH/NIAID A1022933-22A1. K.H. was supported in parts by NIH-NIDR T32 training grant no. DE007309. S.M. was supported by NIH-NIAID T32 training Grant No. AI007540. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Institutes of Health. C.S. was supported by the Summer Research Training Program of the UMB School of Dentistry. NR 32 TC 11 Z9 11 U1 0 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 2049-632X J9 PATHOG DIS JI Pathog. Dis. PD DEC PY 2013 VL 69 IS 3 BP 213 EP 222 DI 10.1111/2049-632X.12070 PG 10 WC Immunology; Infectious Diseases; Microbiology SC Immunology; Infectious Diseases; Microbiology GA 255CJ UT WOS:000327216600006 PM 23873765 ER PT J AU Koecher, M Yeager, JD Park, T Fullwood, D Colton, JS Mara, N Hansen, N AF Koecher, Michael Yeager, John D. Park, Tyler Fullwood, David Colton, John S. Mara, Nathan Hansen, Nathan TI Characterization of Nickel Nanostrand Nanocomposites Through Dielectric Spectroscopy and Nanoindentation SO POLYMER ENGINEERING AND SCIENCE LA English DT Article ID POLYMER MATRIX COMPOSITES; MICROMECHANICAL TECHNIQUE; CARBON; PIEZORESISTIVITY; ELASTOMERS; REINFORCEMENT; CONDUCTIVITY; STRAIN; RUBBER; MODEL AB One particularly promising model of electrical properties of conductive nanocomposites involves a combined quantum tunneling/percolation approach. However, two key inputs to the modelthe polymer matrix barrier height and the average gap between conductive filler particlesare difficult to determine experimentally. This article demonstrates improved methods for determining barrier height in polymer materials via conductive nanoindentation, with barrier heights measured between 0.4 and 1.7 eV for five different polymers. By using dielectric spectroscopy techniques, combined with the barrier height measurements, the average junction gap was determined for the first time for nickel-nanostrand nanocomposites with six different polymer matrices; the values range from 1.31 to 3.28 nm. Using those measured values for barrier height and junction gap distances in a simple model, we have tested predictions for bulk resistivity of six polymers. The model worked well for four of the six, which suggests that for a given volume fraction of filler, knowledge of the barrier height and the junction distance may in many cases be sufficient to provide an estimate of the bulk resistivity of the polymer-nanostrand blend, an important parameter in nanocomposite engineering. (c) 2013 Society of Plastics Engineers C1 [Koecher, Michael; Park, Tyler; Fullwood, David; Colton, John S.] Brigham Young Univ, Provo, UT 84602 USA. [Yeager, John D.; Mara, Nathan] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Hansen, Nathan] Conduct Composites, Heber City, UT 84032 USA. RP Fullwood, D (reprint author), Brigham Young Univ, 435 CTB, Provo, UT 84602 USA. EM dfullwood@byu.edu RI Mara, Nathan/J-4509-2014; OI Yeager, John/0000-0002-3121-6053; Mara, Nathan/0000-0002-9135-4693 FU NSF [CMMI-1235365] FX Contract grant sponsor: NSF; contract grant number: CMMI-1235365. NR 42 TC 1 Z9 1 U1 1 U2 7 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0032-3888 EI 1548-2634 J9 POLYM ENG SCI JI Polym. Eng. Sci. PD DEC PY 2013 VL 53 IS 12 BP 2666 EP 2673 DI 10.1002/pen.23511 PG 8 WC Engineering, Chemical; Polymer Science SC Engineering; Polymer Science GA 249GE UT WOS:000326764900021 ER PT J AU Lipiec, E Birarda, G Kowalska, J Lekki, J Vaccari, L Wiechec, A Wood, BR Kwiatek, WM AF Lipiec, E. Birarda, G. Kowalska, J. Lekki, J. Vaccari, L. Wiechec, A. Wood, B. R. Kwiatek, W. M. TI A new approach to studying the effects of ionising radiation on single cells using FTIR synchrotron microspectroscopy SO RADIATION PHYSICS AND CHEMISTRY LA English DT Article; Proceedings Paper CT 11th International School and Symposium on Synchrotron Radiation in Natural Science (ISSRNS) CY MAY 20-25, 2012 CL Krakow, POLAND SP Polish Synchrotron Radiat Soc, Polish Acad Sci, Henryk Niewodniczanski Inst Nucl Phys, Polish Minist Sci & Higher Educ, Hamamatsu, Bruker Poland, Bruker Opt, Panalyt, Netzsch, Spectro Lab DE FUR microspectroscopy; DNA damage; Single cell irradiation; DU-145; Proton microbeam ID TRANSFORM INFRARED-SPECTROSCOPY; IRRADIATION; PERFORMANCE; DAMAGE; DNA AB The effect of ionizing radiation on single cells using a proton source was investigated using Fourier transform infrared (FTIR) microspectroscopy. The prostate cancer cells (DU-145) were irradiated by a specific number (50, 200, 400, 2000 and 4000) of protons per cell. Next after fixing the cells with 70% ethanol micro-FTIR spectra were obtained using both: (a) the synchrotron radiation source with a Mercury-Cadmium-Telluride (MCT) detector and (b) a globar source with a focal plane array (FPA) detector. FUR spectra obtained from both instrumental configurations were analyzed independently to investigate the changes in the DNA phosphodiester region (1150-950 cm(-1)) of irradiated and control (untreated by ionizing radiation) cells. A Principal Component Analysis (PCA) scores plot revealed distinct clusters for all groups of irradiated cells, even for those irradiated by the smallest dose of protons. The dose-dependent changes in the relative intensities of DNA peak at 970 cm(-1) (ribose-phosphate skeletal motions), along with a shift of the O-P-O band corresponding to the symmetric phosphodiester stretching mode at 1090 cm(-1) were observed. The results demonstrate that FTIR spectroscopy is a promising tool to investigate DNA damage in single cells and may become an important tool in assessing cell damage following radiotherapy. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Lipiec, E.; Kowalska, J.; Lekki, J.; Wiechec, A.; Kwiatek, W. M.] Henryk Niewodniczanski Inst Nucl Phys PAN, PL-31342 Krakow, Poland. [Birarda, G.; Vaccari, L.] ELETTRA Synchrotron Light Lab, I-34012 Trieste, Italy. [Wood, B. R.] Monash Univ, Sch Chem, Ctr Biospect, Clayton, Vic 3800, Australia. [Birarda, G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Kwiatek, WM (reprint author), Henryk Niewodniczanski Inst Nucl Phys PAN, PL-31342 Krakow, Poland. EM Wojciech.Kwiatek@ifj.edu.pl RI Kowalska, Joanna/L-4423-2013 OI Kowalska, Joanna/0000-0003-1314-2924 NR 27 TC 4 Z9 4 U1 0 U2 26 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0969-806X J9 RADIAT PHYS CHEM JI Radiat. Phys. Chem. PD DEC PY 2013 VL 93 BP 135 EP 141 DI 10.1016/j.radphyschem.2013.03.037 PG 7 WC Chemistry, Physical; Nuclear Science & Technology; Physics, Atomic, Molecular & Chemical SC Chemistry; Nuclear Science & Technology; Physics GA 251EP UT WOS:000326910900025 ER PT J AU Ceder, G Persson, K AF Ceder, Gerbrand Persson, Kristin TI WORLD CHANGING IDEAS SO SCIENTIFIC AMERICAN LA English DT Article C1 [Ceder, Gerbrand] MIT, Cambridge, MA 02139 USA. [Ceder, Gerbrand] Mat Project, Cambridge, MA USA. [Persson, Kristin] Lawrence Berkeley Natl Lab, Berkeley, CA USA. RP Ceder, G (reprint author), MIT, Cambridge, MA 02139 USA. NR 0 TC 10 Z9 10 U1 4 U2 33 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 0036-8733 J9 SCI AM JI Sci.Am. PD DEC PY 2013 VL 309 IS 6 BP 34 EP 40 PG 7 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 255FO UT WOS:000327225000024 PM 24383363 ER PT J AU Ingraham, MD Issen, KA Holcomb, DJ AF Ingraham, Mathew D. Issen, Kathleen A. Holcomb, David J. TI Use of acoustic emissions to investigate localization in high-porosity sandstone subjected to true triaxial stresses SO ACTA GEOTECHNICA LA English DT Article DE Acoustic emission; Deformation band; Failure; Sandstone; Strain localization ID CIRCUMFERENTIALLY NOTCHED SAMPLES; POROUS ROCK; COMPACTION BANDS; COMPUTED-TOMOGRAPHY; SHEAR BANDS; EVOLUTION; FRACTURE; DAMAGE; DEFORMATION; PROPAGATION AB Acoustic emissions were used to investigate the evolution of damage and strain localization in Castlegate sandstone specimens subjected to true triaxial states of stress, where the intermediate principal stress ranged from equal to minimum compression to equal to maximum compression. Three failure modes were observed: shear band formation at low mean stresses, compaction localization at intermediate stresses, and no localization at high mean stresses. For shear bands, the onset of localization consistently occurred prior to peak stress, while compaction localization initiated at the beginning of a stress plateau. The band angle (defined as the angle between the band normal and the maximum compression direction) determined by fitting a plane through the localized acoustic emission events corresponded well with the shear band angle expressed on the specimen jacket. As expected, the band angle decreased with increasing mean stress. The theoretically predicted dependence of band angle on deviatoric stress state was not confirmed; however, data scatter due to natural variations in material could obscure such a trend. Each failure mode displayed a unique acoustic emission rate response; therefore, this rate response alone can be used to determine the failure mode and the onset of localization in Castlegate sandstone. C1 [Ingraham, Mathew D.; Issen, Kathleen A.] Clarkson Univ, Potsdam, NY 13699 USA. [Ingraham, Mathew D.; Holcomb, David J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Ingraham, MD (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM mdingr@sandia.gov OI Ingraham, Mathew/0000-0001-9149-0460 FU National Science Foundation [EAR-0711346] FX The authors thank Steve Bauer, David Bronowski, Scott Broome, the late Robert Hardy, John Hofer, and Wolfgang Wawersik for their stimulating conversations, advice, and assistance in conducting the experiments. We also thank Thomas Pfeifle, Thomas Dewers, and the Sandia National Laboratories Geomechanics department for their support and access to their laboratory facilities. Financial support was provided by the National Science Foundation, award EAR-0711346, to Clarkson University. Finally, we thank two anonymous reviewers and the Editor handling this submission for their insightful comments, which resulted in an improved manuscript. NR 43 TC 4 Z9 4 U1 3 U2 27 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1861-1125 EI 1861-1133 J9 ACTA GEOTECH JI Acta Geotech. PD DEC PY 2013 VL 8 IS 6 BP 645 EP 663 DI 10.1007/s11440-013-0275-y PG 19 WC Engineering, Geological SC Engineering GA 247GO UT WOS:000326605200006 ER PT J AU Pyatina, T Sugama, T AF Pyatina, Tatiana Sugama, Toshifumi TI High-temperature alkaline stability of cement set retarders and their performance at 70-90 degrees C SO ADVANCES IN CEMENT RESEARCH LA English DT Article ID SITU ATR-FTIR; THERMAL-DECOMPOSITION; INFRARED-SPECTROSCOPY; PORTLAND-CEMENT; CLINKER PASTES; SPECTRA; ADSORPTION; CARBONATES; FORMATE; ACID AB Hydroxycarboxylic acid salt (sodium gluconate), sodium lignosulfonate and a combination of carboxylic acid and sulfonate-type retarder (poly(4-styrenesulfonic acid-co-maleic acid) sodium salt) are typical set retarders for oil-well cement. The potential high-temperature alkali degradation of these retarders is assessed, and its role in altering the kinetics of cement hydration at temperatures between 70 and 90 degrees C. The high-temperature alkaline stability of cement set retarders is poorly studied. However, it may represent one way to understand the delay in hydration induced by such additives, and the discontinuity of cement hydration, with the longer setting times at higher temperatures in that range. Degradation products are identified and their thermal stability is evaluated. Retarders containing carboxylic acid become partially fragmented at high pH and 90 degrees C. The effect on cement setting kinetics is similar for hydrolysed retarders containing carboxylic acid groups: the setting times are longer at 80 degrees C than at 70 and 90 degrees C. The sulfonate groups of lignosulfonate-type retarder, treated at pH 13.4, 90 degrees C, are partially converted to sulfate and the ether groups to alkoxides. The setting time changes linearly with temperature for the high-pH-treated lignosulfonate retarder in the studied temperature range. C1 [Pyatina, Tatiana; Sugama, Toshifumi] Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA. RP Pyatina, T (reprint author), Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA. NR 33 TC 1 Z9 1 U1 1 U2 19 PU ICE PUBLISHING PI WESTMINISTER PA INST CIVIL ENGINEERS, 1 GREAT GEORGE ST, WESTMINISTER SW 1P 3AA, ENGLAND SN 0951-7197 EI 1751-7605 J9 ADV CEM RES JI Adv. Cem. Res. PD DEC PY 2013 VL 25 IS 6 BP 332 EP 341 DI 10.1680/adcr.12.00051 PG 10 WC Construction & Building Technology; Materials Science, Multidisciplinary SC Construction & Building Technology; Materials Science GA 251JA UT WOS:000326923300004 ER PT J AU Ho, SP Kurylo, MP Grandfield, K Hurng, J Herber, RP Ryder, MI Altoe, V Aloni, S Feng, JQ Webb, S Marshall, GW Curtis, D Andrews, JC Pianetta, P AF Ho, Sunita P. Kurylo, Michael P. Grandfield, Kathryn Hurng, Jonathan Herber, Ralf-Peter Ryder, Mark I. Altoe, Virginia Aloni, Shaul Feng, Jian Q. (Jerry) Webb, Samuel Marshall, Grayson W. Curtis, Donald Andrews, Joy C. Pianetta, Piero TI The plastic nature of the human bone-periodontal ligament-tooth fibrous joint SO BONE LA English DT Article DE Bone-PDL-tooth fibrous joint; Periodontal ligament; Alveolar bone; Bundle bone; Bone functional adaptation; Discontinuities ID MECHANICAL-PROPERTIES; NANOMECHANICAL PROPERTIES; CEMENTUM COMPLEX; ATTACHMENT SITES; BIGLYCAN; TENDONS; TISSUE; ENTHESES; STRENGTH; JUNCTION AB This study investigates bony protrusions within a narrowed periodontal ligament space (PDL-space) of a human bone-PDL-tooth fibrous joint by mapping structural, biochemical, and mechanical heterogeneity. Higher resolution structural characterization was achieved via complementary atomic force microscopy (AFM), nano-transmission X-ray microscopy (nano-TXM), and microtomography (MicroXCT (TM)). Structural heterogeneity was correlated to biochemical and elemental composition, illustrated via histochemistry and microprobe X-ray fluorescence analysis (mu-XRF), and mechanical heterogeneity evaluated by AFM-based nanoindentation. Results demonstrated that the narrowed PDL-space was due to invasion of bundle bone (BB) into PDL-space. Protruded BB had a wider range with higher elastic modulus values (2-8 GPa) compared to lamellar bone (0.8-6 GPa), and increased quantities of Ca, P and Zn as revealed by mu-XRF. Interestingly, the hygroscopic 10-30 mu m interface between protruded BB and lamellar bone exhibited higher X-ray attenuation similar to cement lines and lamellae within bone. Localization of the small leucine rich proteoglycan biglycan (BGN) responsible for mineralization was observed at the PDL-bone interface and around the osteocyte lacunae. Based on these results, it can be argued that the LB-BB interface was the original site of PDL attachment, and that the genesis of protruded BB identified as protrusions occurred as a result of shift in strain. We emphasize the importance of bony protrusions within the context of organ function and that additional study is warranted. Published by Elsevier Inc. C1 [Ho, Sunita P.; Kurylo, Michael P.; Grandfield, Kathryn; Hurng, Jonathan; Marshall, Grayson W.; Curtis, Donald] Univ Calif San Francisco, Div Biomat & Bioengn, Dept Prevent & Restorat Dent Sci, San Francisco, CA 94143 USA. [Herber, Ralf-Peter] Univ Calif San Francisco, Dept Orofacial Sci, Div Orthodont, San Francisco, CA 94143 USA. [Ryder, Mark I.] Univ Calif San Francisco, Dept Orofacial Sci, Div Periodont, San Francisco, CA 94143 USA. [Altoe, Virginia; Aloni, Shaul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Div Mat Sci, Berkeley, CA 94720 USA. [Feng, Jian Q. (Jerry)] Texas A&M, Baylor Coll Dent, Dallas, TX USA. [Webb, Samuel; Andrews, Joy C.; Pianetta, Piero] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA USA. RP Ho, SP (reprint author), Univ Calif San Francisco, Div Biomat & Bioengn, Dept Prevent & Restorat Dent Sci, 707 Parnassus Ave, San Francisco, CA 94143 USA. EM sunita.ho@ucsf.edu RI Webb, Samuel/D-4778-2009; Foundry, Molecular/G-9968-2014 OI Webb, Samuel/0000-0003-1188-0464; FU NIH/NIDCR [R00DE018212, NIH/NIDCR-R01DE022032, T32 DE07306, NIH/NCRR S10RR026645]; Department of Preventive and Restorative Dental Sciences, UCSF; Department of Orofacial Sciences, UCSF; Faculty of Engineering, McMaster University (Hamilton, Canada); National Institutes of Health (NIH)/National Institute of Biomedical Imaging and Bioengineering [R01-EB004321]; U.S. Department of Energy [DE-AC02-76SF00515]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors acknowledge funding support from NIH/NIDCR R00DE018212 (SPH), NIH/NIDCR-R01DE022032 (SPH), NIH/NIDCR T32 DE07306, NIH/NCRR S10RR026645, (SPH) and Departments of Preventive and Restorative Dental Sciences and Orofacial Sciences, UCSF; Faculty of Engineering, McMaster University (Hamilton, Canada) (KG). In addition, assistance from national facilities through user based program was provided by Stanford Synchrotron Radiation Lightsource (SSRL), SLAC National Accelerator Laboratory, Stanford University, CA and The Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, CA. The TXM work performed at SSRL, SIAC was done on TXM purchased through a grant from National Institutes of Health (NIH)/National Institute of Biomedical Imaging and Bioengineering grant number R01-EB004321 (PP). Work at the SSRL was supported by the U.S. Department of Energy under contract number DE-AC02-76SF00515. 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. NR 57 TC 9 Z9 9 U1 0 U2 24 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 8756-3282 EI 1873-2763 J9 BONE JI Bone PD DEC PY 2013 VL 57 IS 2 BP 455 EP 467 DI 10.1016/j.bone.2013.09.007 PG 13 WC Endocrinology & Metabolism SC Endocrinology & Metabolism GA 250JB UT WOS:000326848000018 PM 24063947 ER PT J AU Mota, A Sun, WC Ostien, JT Foulk, JW Long, KN AF Mota, Alejandro Sun, WaiChing Ostien, Jakob T. Foulk, James W., III Long, Kevin N. TI Lie-group interpolation and variational recovery for internal variables SO COMPUTATIONAL MECHANICS LA English DT Article DE Variational methods; Internal variables; Recovery; Interpolation; Lie groups ID MATRIX; FORMULATION; PLASTICITY; LOGARITHM; ERROR; ELASTOPLASTICITY; MINIMIZATION; DEFORMATION; RELAXATION; REFINEMENT AB We propose a variational procedure for the recovery of internal variables, in effect extending them from integration points to the entire domain. The objective is to perform the recovery with minimum error and at the same time guarantee that the internal variables remain in their admissible spaces. The minimization of the error is achieved by a three-field finite element formulation. The fields in the formulation are the deformation mapping, the target or mapped internal variables and a Lagrange multiplier that enforces the equality between the source and target internal variables. This formulation leads to an projection that minimizes the distance between the source and target internal variables as measured in the norm of the internal variable space. To ensure that the target internal variables remain in their original space, their interpolation is performed by recourse to Lie groups, which allows for direct polynomial interpolation of the corresponding Lie algebras by means of the logarithmic map. Once the Lie algebras are interpolated, the mapped variables are recovered by the exponential map, thus guaranteeing that they remain in the appropriate space. C1 [Mota, Alejandro; Sun, WaiChing; Ostien, Jakob T.; Foulk, James W., III] Sandia Natl Labs, Mech Mat Dept, Livermore, CA 94550 USA. [Long, Kevin N.] Sandia Natl Labs, Dept Solid Mech, Albuquerque, NM 87185 USA. RP Mota, A (reprint author), Sandia Natl Labs, Mech Mat Dept, Livermore, CA 94550 USA. EM amota@sandia.gov RI Sun, WaiChing/A-2638-2009; Ostien, Jakob/K-7053-2012 OI Sun, WaiChing/0000-0002-3078-5086; FU U.S. Department of Energy (DOE); Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Joint U. S. Department of Defense (DoD)/DOE Munitions Technology Development Program FX Support for this work was received through the U.S. Department of Energy's (DOE) Advanced Simulation and Computing (ASC) Program at Sandia National Laboratories. Sandia National Laboratories is a multi- program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U. S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. This work was also supported in part by the Joint U. S. Department of Defense (DoD)/DOE Munitions Technology Development Program. NR 41 TC 4 Z9 4 U1 1 U2 9 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 DEC PY 2013 VL 52 IS 6 BP 1281 EP 1299 DI 10.1007/s00466-013-0876-1 PG 19 WC Mathematics, Interdisciplinary Applications; Mechanics SC Mathematics; Mechanics GA 249TB UT WOS:000326798600004 ER PT J AU Sloan, VL Fletcher, BJ Press, MC Williams, M Phoenix, GK AF Sloan, Victoria L. Fletcher, Benjamin J. Press, Malcolm C. Williams, Mathew Phoenix, Gareth K. TI Leaf and fine root carbon stocks and turnover are coupled across Arctic ecosystems SO GLOBAL CHANGE BIOLOGY LA English DT Article DE Arctic; biomass; carbon stocks; fine root; leaf area index; root:leaf ratio; turnover ID LONG-TERM FERTILIZATION; AREA INDEX; ECONOMICS SPECTRUM; CLIMATE-CHANGE; PRIMARY PRODUCTIVITY; VEGETATION TYPES; NORTHERN ALASKA; GLOBAL CHANGE; PLANT-GROWTH; TOOLIK LAKE AB Estimates of vegetation carbon pools and their turnover rates are central to understanding and modelling ecosystem responses to climate change and their feedbacks to climate. In the Arctic, a region containing globally important stores of soil carbon, and where the most rapid climate change is expected over the coming century, plant communities have on average sixfold more biomass below ground than above ground, but knowledge of the root carbon pool sizes and turnover rates is limited. Here, we show that across eight plant communities, there is a significant positive relationship between leaf and fine root turnover rates (r(2)=0.68, P<0.05), and that the turnover rates of both leaf (r(2)=0.63, P<0.05) and fine root (r(2)=0.55, P<0.05) pools are strongly correlated with leaf area index (LAI, leaf area per unit ground area). This coupling of root and leaf dynamics supports the theory of a whole-plant economics spectrum. We also show that the size of the fine root carbon pool initially increases linearly with increasing LAI, and then levels off at LAI=1m(2)m(-2), suggesting a functional balance between investment in leaves and fine roots at the whole community scale. These ecological relationships not only demonstrate close links between above and below-ground plant carbon dynamics but also allow plant carbon pool sizes and their turnover rates to be predicted from the single readily quantifiable (and remotely sensed) parameter of LAI, including the possibility of estimating root data from satellites. C1 [Sloan, Victoria L.; Fletcher, Benjamin J.; Phoenix, Gareth K.] Univ Sheffield, Dept Anim & Plant Sci, Sheffield S10 2TN, S Yorkshire, England. [Press, Malcolm C.] Coll Life & Environm Sci, Birmingham B15 2TT, W Midlands, England. [Williams, Mathew] Univ Edinburgh, Sch Geosci, Edinburgh EH9 3JN, Midlothian, Scotland. RP Sloan, VL (reprint author), Oak Ridge Natl Lab, Div Environm Sci, 1 Bethel Valley Rd,Bldg 2040,MS 6301, Oak Ridge, TN 37831 USA. EM sloanvl@ornl.gov RI Williams, Mathew/G-6140-2016; OI Williams, Mathew/0000-0001-6117-5208; Phoenix, Gareth/0000-0002-0911-8107 FU NERC as part of the ABACUS-IPY consortium [NE/D005884/1]; NERC Blue Skies studentship [NER/S/A/2006/14202] FX Funding was provided by NERC Grant NE/D005884/1 as part of the ABACUS-IPY consortium and NERC Blue Skies studentship NER/S/A/2006/14202. We thank R. O'Connor, A. Cole, A. Goodenough, A. Thierry, K. Yarlett, H. Metcalfe, S. Tricoglus, H. Mithen, E. Ledgerwood and the staff of Abisko Scientific Research Station and Kevo Subarctic Research Institute for assistance in the field and laboratory and Jill Edmondson, Simon Caporn and David McKendry for assistance with carbon analysis. Thanks are also due to F.I Woodward for comments on an earlier version of the manuscript. NR 50 TC 15 Z9 16 U1 4 U2 97 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 DEC PY 2013 VL 19 IS 12 BP 3668 EP 3676 DI 10.1111/gcb.12322 PG 9 WC Biodiversity Conservation; Ecology; Environmental Sciences SC Biodiversity & Conservation; Environmental Sciences & Ecology GA 250FN UT WOS:000326836000010 PM 23846848 ER PT J AU Xu, FY Zhu, XJ Tan, CC Li, Q Yan, GH Wu, J AF Xu, Fengyuan Zhu, Xiaojun Tan, Chiu C. Li, Qun Yan, Guanhua Wu, Jie TI SmartAssoc: Decentralized Access Point Selection Algorithm to Improve Throughput SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS LA English DT Article DE AP association; wireless LAN; online algorithms; competitive ratio; minimum throughput maximization ID CONGESTION GAMES; USERS AB As the first step of the communication procedure in 802.11, an unwise selection of the access point (AP) hurts one client's throughput. This performance downgrade is usually hard to be offset by other methods, such as efficient rate adaptations. In this paper, we study this AP selection problem in a decentralized manner, with the objective of maximizing the minimum throughput among all clients. We reveal through theoretical analysis that the selfish strategy, which commonly applies in decentralized systems, cannot effectively achieve this objective. Accordingly, we propose an online AP association strategy that not only achieves a minimum throughput (among all clients) that is provably close to the optimum, but also works effectively in practice with reasonable computation and transmission overhead. The association protocol applying this strategy is implemented on the commercial hardware and compatible with legacy APs without any modification. We demonstrate its feasibility and performance through real experiments and intensive simulations. C1 [Xu, Fengyuan] NEC Labs Amer, Princeton, NJ 08540 USA. [Li, Qun] Coll William & Mary, Dept Comp Sci, Williamsburg, VA 23187 USA. [Zhu, Xiaojun] Nanjing Univ, Dept Comp Sci & Technol, Nanjing 210093, Jiangsu, Peoples R China. [Tan, Chiu C.; Wu, Jie] Temple Univ, Dept Comp & Informat Sci, Philadelphia, PA 19122 USA. [Yan, Guanhua] Los Alamos Natl Lab, Informat Sci Grp, Los Alamos, NM 87545 USA. RP Xu, FY (reprint author), NEC Labs Amer, 4 Independence Way,Suite 200, Princeton, NJ 08540 USA. EM fxu@cs.wm.edu; gxjzhu@gmail.com; cctan@temple.edu; liqun@cs.wm.edu; ghyan@lanl.gov; jiewu@temple.edu OI Zhu, Xiaojun/0000-0003-0931-2927 FU US National Science Foundation [CNS-0721443, CNS-0831904, CNS-0747108, CNS-0626240, CCF-0830289, CNS-0948184, CNS-1117412] FX The authors would like to thank all reviewers for their helpful comments. This project was supported in part by US National Science Foundation grants CNS-0721443, CNS-0831904, CAREER Award CNS-0747108, CNS-0626240, CCF-0830289, CNS-0948184, and CNS-1117412. NR 34 TC 9 Z9 9 U1 0 U2 6 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 DEC PY 2013 VL 24 IS 12 BP 2482 EP 2491 DI 10.1109/TPDS.2013.10 PG 10 WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic SC Computer Science; Engineering GA 245YP UT WOS:000326501400017 ER PT J AU Mendell, MJ Eliseeva, EA Davies, MM Spears, M Lobscheid, A Fisk, WJ Apte, MG AF Mendell, M. J. Eliseeva, E. A. Davies, M. M. Spears, M. Lobscheid, A. Fisk, W. J. Apte, M. G. TI Association of classroom ventilation with reduced illness absence: a prospective study in California elementary schools SO INDOOR AIR LA English DT Article DE Carbon dioxide; Indoor environmental quality; Schools; Ventilation; Illness absence ID INDOOR AIR-QUALITY; CO2 CONCENTRATIONS; SUPPLY RATE; HEALTH; RATES; RISK; TRANSMISSION; SYMPTOMS AB Limited evidence associates inadequate classroom ventilation rates (VRs) with increased illness absence (IA). We investigated relationships between VRs and IA in California elementary schools over two school years in 162 3rd-5th-grade classrooms in 28 schools in three school districts: South Coast (SC), Bay Area (BA), and Central Valley (CV). We estimated relationships between daily IA and VR (estimated from two year daily real-time carbon dioxide in each classroom) in zero-inflated negative binomial models. We also compared IA benefits and energy costs of increased VRs. All school districts had median VRs below the 7.1l/s-person California standard. For each additional 1l/s-person of VR, IA was reduced significantly (p<0.05) in models for combined districts (-1.6%) and for SC (-1.2%), and nonsignificantly for districts providing less data: BA (-1.5%) and CV (-1.0%). Assuming associations were causal and generalizable, increasing classroom VRs from the California average (4l/s-person) to the State standard would decrease IA by 3.4%, increase attendance-linked funding to schools by $33million annually, and increase costs by only $4million. Further increasing VRs would provide additional benefits. These findings, while requiring confirmation, suggest that increasing classroom VRs above the State standard would substantially decrease illness absence and produce economic benefits. C1 [Mendell, M. J.; Eliseeva, E. A.; Davies, M. M.; Spears, M.; Lobscheid, A.; Fisk, W. J.; Apte, M. G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Indoor Environm Grp, Berkeley, CA 94720 USA. RP Mendell, MJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 90-3058, Berkeley, CA 94720 USA. EM mjmendell@lbl.gov FU California Energy Commission (CEC) through their Public Interest Energy Research Program (PIER); Office of Building Technology, State, and Community Programs, of the US Department of Energy [DE-AC02-05CH11231] FX Funds for this project came from an award from the California Energy Commission (CEC) through their Public Interest Energy Research Program (PIER). The project was also supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Building Technology, State, and Community Programs, of the US Department of Energy under Contract No. DE-AC02-05CH11231. We thank Pawel Wargocki and Alan Hubbard for their helpful reviews of the draft manuscript. NR 30 TC 38 Z9 38 U1 4 U2 33 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 DEC PY 2013 VL 23 IS 6 BP 515 EP 528 DI 10.1111/ina.12042 PG 14 WC Construction & Building Technology; Engineering, Environmental; Public, Environmental & Occupational Health SC Construction & Building Technology; Engineering; Public, Environmental & Occupational Health GA 248WX UT WOS:000326737600007 PM 23506393 ER PT J AU Cai, N Qin, HL Tong, X Zhou, GW AF Cai, Na Qin, Hailang Tong, Xiao Zhou, Guangwen TI Growth of ultrathin amorphous alumina films during the oxidation of NiAl(100) SO SURFACE SCIENCE LA English DT Article DE Ultrathin oxide film; NiAl; Alumina; Oxidation ID X-RAY-DIFFRACTION; OXIDE-FILMS; THERMAL-OXIDATION; THIN-FILMS; SURFACES; ELECTRONICS; INTERFACES; CATALYSTS; SUPPORTS; METALS AB The effect of temperature on the oxidation of NiAl(100) is comparatively studied at 25 degrees C and 300 degrees C using X-ray Photoelectron Spectroscopy to elucidate the effect of oxide-alloy interfacial reaction on the growth of ultrathin alumina thin films. The oxidation at 25 degrees C results in self-limiting aluminum oxide film growth to a less extent of the limiting thickness regimes with non-stoichiometric oxide films exhibiting a deficiency of Al cations, whereas for the oxidation at 300 degrees C the oxide films grow to a larger limiting thickness with relatively enriched with Al at the limiting thickness. The temperature dependent limiting thickness and composition of the oxide films are ascribed to the transport velocity of Al from deeper layers to the oxide/alloy interface during the oxide growth. For the oxidation at 25 degrees C the oxide film growth depletes Al and forms an underlying Ni-rich interfacial layer that blocks the supply of Al atoms to the oxide/substrate interface, whereas for the oxidation at 300 degrees C the enhanced diffusion rate maintains adequate supply of Al atoms to the oxide/alloy interface to sustain the oxide film growth to the full extent of the limiting thickness. (C) 2013 Elsevier B.V. All rights reserved. C1 [Cai, Na; Qin, Hailang; Zhou, Guangwen] SUNY Binghamton, Dept Mech Engn, Binghamton, NY 13902 USA. [Cai, Na; Qin, Hailang; Zhou, Guangwen] SUNY Binghamton, Multidisciplinary Program Mat Sci & Engn, Binghamton, NY 13902 USA. [Tong, Xiao] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. RP Zhou, GW (reprint author), SUNY Binghamton, Dept Mech Engn, Binghamton, NY 13902 USA. EM gzhou@binghamton.edu FU National Science Foundation [CBET-0932814]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX We acknowledge support from the National Science Foundation grant no. CBET-0932814. Research was carried out in part at the Center for Functional Nanomaterials, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under contract no. DE-AC02-98CH10886. NR 41 TC 5 Z9 5 U1 2 U2 19 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-6028 EI 1879-2758 J9 SURF SCI JI Surf. Sci. PD DEC PY 2013 VL 618 BP 20 EP 26 DI 10.1016/j.susc.2013.09.011 PG 7 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 247JU UT WOS:000326614500005 ER PT J AU Wang, J Tang, JM Larson, AM Miller, GP Pohl, K AF Wang, Jun Tang, Jian-Ming Larson, Amanda M. Miller, Glen P. Pohl, Karsten TI Sharp organic interface of molecular C-60 chains and a pentacene derivative SAM on Au(788): A combined STM & DFT study SO SURFACE SCIENCE LA English DT Article DE Pentacene derivative; C-60; Bilayer heterojunctions; Scanning tunneling microscopy; Density functional theory; Self-assembled monolayers ID BILAYER SOLAR-CELL; PHOTOVOLTAIC CELLS; SURFACES; HETEROJUNCTIONS; NANOMESH; AU(111); NETWORK; DIPOLE AB Controlling the molecular structure of the donor-acceptor interface is essential to overcoming the efficiency bottleneck in organic photovoltaics. We present a study of self-assembled fullerene (C-60) molecular chains on perfectly ordered 6,13-dichloropentacene (DCP) monolayers forming on a vicinal Au(788) surface using scanning tunneling microscopy in conjunction with density functional theory calculations. DCP is a novel pentacene derivative optimized for photovoltaic applications. The molecules form a brick-wall patterned centered rectangular lattice with the long axis parallel to the monatomic steps that separate the 3.9 nm wide Au(111) terraces. The strong interaction between the C-60 molecules and the gold substrate is well screened by the DCP monolayer. At submonolayer C-60 coverage, the fullerene molecules form long parallel chains, 1.1 nm apart, with a rectangular arrangement instead of the expected close-packed configuration along the upper step edges. The perfectly ordered DCP structure is unaffected by the C-60 chain formation. The controlled sharp highly-ordered organic interface has the potential to improve the conversion efficiency in organic photovoltaics. (C) 2013 Elsevier B.V. All rights reserved. C1 [Wang, Jun; Tang, Jian-Ming; Larson, Amanda M.; Pohl, Karsten] Univ New Hampshire, Dept Phys, Durham, NH 03824 USA. [Wang, Jun; Tang, Jian-Ming; Larson, Amanda M.; Miller, Glen P.; Pohl, Karsten] Univ New Hampshire, Mat Sci Program, Durham, NH 03824 USA. [Miller, Glen P.] Univ New Hampshire, Dept Chem, Durham, NH 03824 USA. RP Wang, J (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM jun.wang@unh.edu RI Tang, Jian-Ming/B-5534-2011; Wang, Jun/N-6882-2014 OI Tang, Jian-Ming/0000-0001-9033-0350; Wang, Jun/0000-0003-4974-1240 FU Nanoscale Science and Engineering Center for High-rate Nanomanufacturing [NSF EEC-0425826]; New Hampshire Experimental Program to Stimulate Competitive Research [NSF EPS-0701730]; [NSF DMR-1006863] FX This work was supported in parts by the following research grants: NSF DMR-1006863, the Nanoscale Science and Engineering Center for High-rate Nanomanufacturing (NSF EEC-0425826), and the New Hampshire Experimental Program to Stimulate Competitive Research (NSF EPS-0701730). NR 35 TC 3 Z9 3 U1 5 U2 66 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-6028 EI 1879-2758 J9 SURF SCI JI Surf. Sci. PD DEC PY 2013 VL 618 BP 78 EP 82 DI 10.1016/j.susc.2013.08.015 PG 5 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 247JU UT WOS:000326614500013 ER PT J AU Taylor, CD AF Taylor, Christopher D. TI Oxygen induced transformations of the delta-Pu(111) surface SO SURFACE SCIENCE LA English DT Article DE Density functional theory; Plutonium; Oxidation; Chemisorption ID EMBEDDED-ATOM-METHOD; BRILLOUIN-ZONE INTEGRATIONS; BOND-ORIENTATIONAL ORDER; ANODIC PASSIVE FILMS; POINT-DEFECT MODEL; ELECTRONIC-STRUCTURE; AB-INITIO; DELTA-PU; INDUCED RECONSTRUCTION; CHEMISORBED OXYGEN AB The oxides that form on metal surfaces are critical to the preservation of the material under oxidizing conditions. For the case of plutonium, oxide film properties may affect a variety of kinetic phenomena related to the corrosion of the material. To investigate the behavior of the metal-oxygen interactions critical to the formation of such passive films, electronic structure calculations were performed on the interactions between O and the delta-Pu(111) surface. By probing the relationship between structure (coordination), charge transfer (valence) and thermodynamics (reactivity), it was found that oxidation is initially a local phenomenon, but, at 1.0 ML oxygen coverage, significant reconstructions that alter the phase structure of the near-surface region are induced. At this high-surface coverage the surface metal atoms are disbonded and the Pu - O coordination becomes four-fold as opposed to three fold. Even at this high coverage, however, the charge state more closely resembles Pu2O3 rather than PuO2. The ability for surface Pu atoms to adapt to a variety of changes in charge state and coordination provides a fundamental basis for understanding the multilayer structure of passive films formed on clean Pu surfaces. An analysis using first-principles thermodynamics also suggests that these films should develop uniformly, and not via an island or columnar growth mechanism. (C) 2013 Elsevier B.V. All rights reserved. C1 Los Alamos Natl Lab, Mat Sci & Technol Div, Mat Technol Met MST 6, Los Alamos, NM 87545 USA. RP Taylor, CD (reprint author), Los Alamos Natl Lab, Mat Sci & Technol Div, Mat Technol Met MST 6, POB 1663, Los Alamos, NM 87545 USA. EM cdtaylor@lanl.gov FU National Nuclear Security Administration of the U.S. Department of Energy [DE-AG2-06NA25396] FX This work was performed at Los Alamos National Laboratory (LANL), and the author gratefully acknowledges the funding for this project through the Laboratory Directed Research and Development Early Career Program. Helpful discussions with Dr. David Moore, Dr. Steve Valone, Dr. David Pugmire, Dr. Alison Costello and Dr. Edward Holby (LANL), Dr. Michael Francis (Ecole Polytechnique Federale de Lausanne) and Dr. Olayinka Olatunji-Ojo are gratefully acknowledged. The 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-AG2-06NA25396. NR 106 TC 4 Z9 4 U1 4 U2 34 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-6028 EI 1879-2758 J9 SURF SCI JI Surf. Sci. PD DEC PY 2013 VL 618 BP 101 EP 108 DI 10.1016/j.susc.2013.08.016 PG 8 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 247JU UT WOS:000326614500017 ER PT J AU Hu, J Cao, RX Miao, BF Liu, Z Zhong, ZF Sun, L You, B Wu, D Zhang, W Hu, A Bader, SD Ding, HF AF Hu, J. Cao, R. X. Miao, B. F. Liu, Z. Zhong, Z. F. Sun, L. You, B. Wu, D. Zhang, W. Hu, An Bader, S. D. Ding, H. F. TI Size-dependent quantum diffusion of Gd atoms within Fe nano-corrals SO SURFACE SCIENCE LA English DT Article DE Quantum size effect; Nano-corral; Atom diffusion; Scanning tunneling microscopy; Kinetic Monte Carlo simulation ID SCANNING-TUNNELING-MICROSCOPY; SURFACE; GROWTH; CONFINEMENT; ELECTRONS; AG(111); FILMS AB We systematically studied the size-dependent quantum diffusion of Gd atoms within Fe circular quantum corrals on Ag(111). By varying the size of the quantum corrals, different types of patterns are observed inside the corrals, including a single dot and circular orbits for the diffusion of Gd adatoms. In addition, the motion of the adatoms also forms circular-like orbits outside the corral. Via quantitative analysis, we confirm that the regions with adatoms' high visiting probability are consistent with the positions of the local electronic density-of-states maxima, both inside and outside the corrals within a <02 nm offset. The results agree well with kinetic Monte Carlo simulations that utilize the experimentally determined interaction between Gd and Fe circular corrals. These findings demonstrate that one can engineer adatom motion by controlling the size of the quantum corrals. (C) 2013 Elsevier B.V. All rights reserved. C1 [Hu, J.; Cao, R. X.; Miao, B. F.; Liu, Z.; Zhong, Z. F.; Sun, L.; You, B.; Wu, D.; Zhang, W.; Hu, An; Ding, H. F.] Nanjing Univ, Natl Lab Solid State Microstruct, Nanjing 210093, Jiangsu, Peoples R China. [Hu, J.; Cao, R. X.; Miao, B. F.; Liu, Z.; Zhong, Z. F.; Sun, L.; You, B.; Wu, D.; Zhang, W.; Hu, An; Ding, H. F.] Nanjing Univ, Dept Phys, Nanjing 210093, Jiangsu, Peoples R China. [Bader, S. D.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Bader, S. D.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Ding, HF (reprint author), Nanjing Univ, Natl Lab Solid State Microstruct, 22 Hankou Rd, Nanjing 210093, Jiangsu, Peoples R China. EM hfding@nju.edu.cn RI Ding, haifeng/B-4221-2010; Miao, Bingfeng/A-3943-2013; OI Ding, haifeng/0000-0001-7524-0779; Miao, Bingfeng/0000-0002-3089-0695; Wu, Di/0000-0003-2073-1022 FU State Key Program for Basic Research of China [2010CB923401]; NSFC [11023002, 11374145]; Natural Science Foundation of Jiangsu [BK2012300]; PAPD; U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-AC02-06CH11357] FX The work at Nanjing is supported by the State Key Program for Basic Research of China (Grant No. 2010CB923401), the NSFC (Grants Nos. 11023002 and 11374145), the Natural Science Foundation of Jiangsu (Grant No. BK2012300), and the PAPD. The work at Argonne is supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under contract No. DE-AC02-06CH11357. NR 33 TC 3 Z9 4 U1 1 U2 29 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-6028 EI 1879-2758 J9 SURF SCI JI Surf. Sci. PD DEC PY 2013 VL 618 BP 148 EP 153 DI 10.1016/j.susc.2013.08.020 PG 6 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 247JU UT WOS:000326614500023 ER PT J AU Kaspar, TC Chamberlin, SE Chambers, SA AF Kaspar, Tiffany C. Chamberlin, Sara E. Chambers, Scott A. TI Surface structure of alpha-Cr2O3(0001) after activated oxygen exposure SO SURFACE SCIENCE LA English DT Article DE X-ray photoelectron diffraction; Molecular beam epitaxy; Cr 2p XPS; Chromyl ID RAY PHOTOELECTRON DIFFRACTION; ALPHA-AL2O3 0001 SURFACE; MOLECULAR-BEAM EPITAXY; CHROMYL CHLORIDE; CROSS-SECTIONS; ENERGY; ALPHA-FE2O3(0001); STATE; CRYSTALLOGRAPHY; TEMPERATURE AB The surface structure of alpha-Cr2O3(0001) before and after exposure to activated oxygen from an ECR plasma source was investigated by x-ray photoelectron spectroscopy (XPS) and x-ray photoelectron diffraction (XPD). Epitaxial Cr2O3(0001) thin films were deposited on Al2O3(0001) substrates by oxygen-plasma-assisted molecular beam epitaxy (OPA-MBE). When cooled or annealed in vacuum, strong evidence for a Cr-Cr-O-3- termination was obtained by comparing the Cr3+ XPD azimuthal scan to single scattering simulations. However, after plasma exposure, a high binding energy feature was observed in the Cr 2p XPS spectrum that possesses an ordered structure distinct from the underlying Cr3+ of Cr2O3, which remains Cr-Cr-O-3-like. Investigation of this new surface structure with simulations of various candidate structures tentatively rules out CrO2-like configurations. The high binding energy feature likely arises from a higher oxidation state of Cr. One possibility is the oxidation of the surface layer of Cr to Cr6-delta with a double chromyl structure (O=Cr=O). (C) 2013 Published by Elsevier B.V. C1 [Kaspar, Tiffany C.; Chamberlin, Sara E.; Chambers, Scott A.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99354 USA. RP Kaspar, TC (reprint author), Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, POB 999, Richland, WA 99354 USA. EM tiffany.kaspar@pnnl.gov FU U.S DOE, Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering; U.S. DOE's Office of Biological and Environmental Research FX The authors wish to thank Juerg Osterwalder and Michael Greif for helpful discussions regarding the single scattering simulations, and Liang Qiao for providing the Na2CrO4 and LaCrO4 XPS spectra. This work was supported by the U.S DOE, Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering, and was performed using EMSL, a national scientific user facility sponsored by the U.S. DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle. NR 53 TC 11 Z9 11 U1 4 U2 61 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0039-6028 EI 1879-2758 J9 SURF SCI JI Surf. Sci. PD DEC PY 2013 VL 618 BP 159 EP 166 DI 10.1016/j.susc.2013.09.005 PG 8 WC Chemistry, Physical; Physics, Condensed Matter SC Chemistry; Physics GA 247JU UT WOS:000326614500025 ER PT J AU Godzaridis, E Boisvert, S Xia, FF Kandel, M Behling, S Long, B Sosa, CP Laviolette, F Corbeil, J AF Godzaridis, Elenie Boisvert, Sebastien Xia, Fangfang Kandel, Mikhail Behling, Steve Long, Bill Sosa, Carlos P. Laviolette, Francois Corbeil, Jacques TI HUMAN ANALYSTS AT SUPERHUMAN SCALES: What Has Friendly Software To Do? SO BIG DATA LA English DT Article AB As analysts are expected to process a greater amount of information in a shorter amount of time, creators of big data software are challenged with the need for improved efficiency. Ray, our group's usable, scalable genome assembler, addresses big data problems by using optimal resources and producing one, correct and conservative, timely solution. Only by abstracting the size of the data from both the computers and the humans can the real scientific question, often complex in itself, eventually be solved. To draw a curtain over the specific computational machinery of big data, we developed RayPlatform, a programming framework that allows users to concentrate on their domain-specific problems. RayPlatform is a parallel message-passing software framework that runs on clouds, supercomputers, and desktops alike. Using established technologies such as C++ and MPI (message-passing interface), we handle the genomes of hundreds of species, from viruses to plants, using machines ranging from desktop computers to supercomputers. From this experience, we present insights on making computer time more useful-and user time much more valuable. C1 [Godzaridis, Elenie] Bentley Syst Inc, Dept Strateg Technol, Montreal, PQ, Canada. [Boisvert, Sebastien; Corbeil, Jacques] Univ Laval, Fac Med, Quebec City, PQ G1K 7P4, Canada. [Boisvert, Sebastien; Corbeil, Jacques] CHUQ Res Ctr, Dept Infect & Immune Dis, Montreal, PQ, Canada. [Xia, Fangfang] Argonne Natl Lab, Math & Comp Sci Div, Lemont, IL USA. [Kandel, Mikhail] Univ Illinois, Dept Elect & Comp Engn, Champaign, IL 61820 USA. [Kandel, Mikhail; Behling, Steve; Long, Bill; Sosa, Carlos P.] Cray Inc, St Paul, MN USA. [Sosa, Carlos P.] Univ Minnesota Rochester, BICB, Minneapolis, MN USA. [Laviolette, Francois] Univ Laval, Fac Sci & Engn, Dept Comp Sci & Software Engn, Quebec City, PQ G1K 7P4, Canada. RP Boisvert, S (reprint author), CHUQ, Ctr Rech, Infectiol & Immunol, 2705 Blvd Laurier,R-5711, Quebec City, PQ G1V 4G2, Canada. EM sebastien.boisvert.3@ulaval.ca NR 83 TC 0 Z9 0 U1 1 U2 1 PU MARY ANN LIEBERT, INC PI NEW ROCHELLE PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA SN 2167-6461 EI 2167-647X J9 BIG DATA-US JI Big Data PD DEC PY 2013 VL 1 IS 4 BP BD227 EP BD236 DI 10.1089/big.2013.0031 PG 10 WC Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA V42XK UT WOS:000209646300009 PM 27447255 ER PT J AU Kolker, E Ozdemir, V Martens, L Hancock, W Anderson, G Anderson, N Aynacioglu, S Baranova, A Campagna, SR Chen, R Choiniere, J Dearth, SP Feng, WC Ferguson, L Fox, G Frishman, D Grossman, R Heath, A Higdon, R Hutz, MH Janko, I Jiang, L Joshi, S Kel, A Kemnitz, JW Kohane, IS Kolker, N Lancet, D Lee, E Li, W Lisitsa, A Llerena, A MacNealy-Koch, C Marshall, JC Masuzzo, P May, A Mias, G Monroe, M Montague, E Mooney, S Nesvizhskii, A Noronha, S Omenn, G Rajasimha, H Ramamoorthy, P Sheehan, J Smarr, L Smith, CV Smith, T Snyder, M Rapole, S Srivastava, S Stanberry, L Stewart, E Toppo, S Uetz, P Verheggen, K Voy, BH Warnich, L Wilhelm, SW Yandl, G AF Kolker, Eugene Oezdemir, Vural Martens, Lennart Hancock, William Anderson, Gordon Anderson, Nathaniel Aynacioglu, Sukru Baranova, Ancha Campagna, Shawn R. Chen, Rui Choiniere, John Dearth, Stephen P. Feng, Wu-Chun Ferguson, Lynnette Fox, Geoffrey Frishman, Dmitrij Grossman, Robert Heath, Allison Higdon, Roger Hutz, Mara H. Janko, Imre Jiang, Lihua Joshi, Sanjay Kel, Alexander Kemnitz, Joseph W. Kohane, Isaac S. Kolker, Natali Lancet, Doron Lee, Elaine Li, Weizhong Lisitsa, Andrey Llerena, Adrian MacNealy-Koch, Courtney Marshall, Jean-Claude Masuzzo, Paola May, Amanda Mias, George Monroe, Matthew Montague, Elizabeth Mooney, Sean Nesvizhskii, Alexey Noronha, Santosh Omenn, Gilbert Rajasimha, Harsha Ramamoorthy, Preveen Sheehan, Jerry Smarr, Larry Smith, Charles V. Smith, Todd Snyder, Michael Rapole, Srikanth Srivastava, Sanjeeva Stanberry, Larissa Stewart, Elizabeth Toppo, Stefano Uetz, Peter Verheggen, Kenneth Voy, Brynn H. Warnich, Louise Wilhelm, Steven W. Yandl, Gregory TI TOWARD MORE TRANSPARENT AND REPRODUCIBLE OMICS STUDIES THROUGH A COMMON METADATA CHECKLIST AND DATA PUBLICATIONS SO BIG DATA LA English DT Article AB Biological processes are fundamentally driven by complex interactions between biomolecules. Integrated high-throughput omics studies enable multifaceted views of cells, organisms, or their communities. With the advent of new post-genomics technologies, omics studies are becoming increasingly prevalent; yet the full impact of these studies can only be realized through data harmonization, sharing, meta-analysis, and integrated research. These essential steps require consistent generation, capture, and distribution of metadata. To ensure transparency, facilitate data harmonization, and maximize reproducibility and usability of life sciences studies, we propose a simple common omics metadata checklist. The proposed checklist is built on the rich ontologies and standards already in use by the life sciences community. The checklist will serve as a common denominator to guide experimental design, capture important parameters, and be used as a standard format for stand-alone data publications. The omics metadata checklist and data publications will create efficient linkages between omics data and knowledge-based life sciences innovation and, importantly, allow for appropriate attribution to data generators and infrastructure science builders in the post-genomics era. We ask that the life sciences community test the proposed omics metadata checklist and data publications and provide feedback for their use and improvement. C1 [Kolker, Eugene; Anderson, Nathaniel; Choiniere, John; Higdon, Roger; MacNealy-Koch, Courtney; Montague, Elizabeth; Stanberry, Larissa; Stewart, Elizabeth; Yandl, Gregory] Seattle Childrens Res Inst, Bioinformat & High Throughput Anal Lab, Seattle, WA USA. [Kolker, Eugene; Higdon, Roger; Kolker, Natali; Montague, Elizabeth; Stanberry, Larissa] Seattle Childrens, Predict Analyt, Seattle, WA USA. [Kolker, Eugene; Oezdemir, Vural; Martens, Lennart; Hancock, William; Anderson, Gordon; Anderson, Nathaniel; Aynacioglu, Sukru; Baranova, Ancha; Campagna, Shawn R.; Chen, Rui; Choiniere, John; Dearth, Stephen P.; Feng, Wu-Chun; Ferguson, Lynnette; Fox, Geoffrey; Frishman, Dmitrij; Grossman, Robert; Heath, Allison; Higdon, Roger; Hutz, Mara H.; Janko, Imre; Jiang, Lihua; Joshi, Sanjay; Kel, Alexander; Kemnitz, Joseph W.; Kohane, Isaac S.; Kolker, Natali; Lancet, Doron; Lee, Elaine; Li, Weizhong; Lisitsa, Andrey; Llerena, Adrian; MacNealy-Koch, Courtney; Marshall, Jean-Claude; Masuzzo, Paola; May, Amanda; Mias, George; Monroe, Matthew; Montague, Elizabeth; Mooney, Sean; Nesvizhskii, Alexey; Noronha, Santosh; Omenn, Gilbert; Rajasimha, Harsha; Ramamoorthy, Preveen; Sheehan, Jerry; Smarr, Larry; Smith, Charles V.; Smith, Todd; Snyder, Michael; Rapole, Srikanth; Srivastava, Sanjeeva; Stanberry, Larissa; Stewart, Elizabeth; Toppo, Stefano; Uetz, Peter; Verheggen, Kenneth; Voy, Brynn H.; Warnich, Louise; Wilhelm, Steven W.; Yandl, Gregory] Data Enabled Life Sci Alliance DELSA Global, Seattle, WA USA. [Oezdemir, Vural] Gaziantep Univ, Int Affairs & Global Dev Strategy, Off President, Kilis Yolu, Turkey. [Oezdemir, Vural] Univ Bulvari, Fac Commun, Kilis Yolu, Turkey. [Martens, Lennart; Masuzzo, Paola; Verheggen, Kenneth] Vlaams Inst Voor Biotechnol, Dept Med Prot Res, Ghent, Belgium. [Martens, Lennart; Verheggen, Kenneth] Univ Ghent, Dept Biochem, B-9000 Ghent, Belgium. [Hancock, William] Northeastern Univ, Barnett Inst, Dept Chem, Boston, MA 02115 USA. [Anderson, Gordon] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA USA. [Aynacioglu, Sukru] Gaziantep Univ, Dept Pharmacol, Gaziantep, Turkey. [Baranova, Ancha] George Mason Univ, Sch Syst Biol, Manassas, VA USA. [Campagna, Shawn R.; Dearth, Stephen P.; May, Amanda] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Chen, Rui; Jiang, Lihua; Mias, George; Snyder, Michael] Stanford Univ, Dept Genet, Stanford, CA 94305 USA. [Feng, Wu-Chun] Virginia Tech, Dept Comp Sci, Blacksburg, VA USA. [Feng, Wu-Chun] Virginia Tech, Dept Elect & Comp Engn, Blacksburg, VA USA. [Feng, Wu-Chun] Virginia Tech, SyNeRGy Lab, Blacksburg, VA USA. [Ferguson, Lynnette] Univ Auckland, Dept Nutr, Auckland Canc Soc Res Ctr, Auckland 1, New Zealand. [Fox, Geoffrey] Indiana Univ, Sch Informat & Comp, Bloomington, IN 47405 USA. [Frishman, Dmitrij] Tech Univ Munich, Wissenshaftzentrum Weihenstephan, Freising Weihenstephan, Germany. [Grossman, Robert; Heath, Allison] Univ Chicago, Inst Genom & Syst Biol, Chicago, IL 60637 USA. [Grossman, Robert] Univ Chicago, Dept Med, Chicago, IL 60637 USA. [Heath, Allison] Univ Chicago, Knapp Ctr Biomed Discovery, Chicago, IL 60637 USA. [Hutz, Mara H.] Univ Fed Rio Grande do Sul, Inst Biociencias, Dept Genet, BR-90049 Porto Alegre, RS, Brazil. [Kolker, Natali; Lee, Elaine] Seattle Childrens Res Inst, High Throughput Anal Core, Seattle, WA USA. [Joshi, Sanjay] EMC, Life Sci, Hopkinton, MA USA. [Kel, Alexander] GeneXplain GmbH, Wolfenbuttel, Germany. [Kemnitz, Joseph W.] Univ Wisconsin, Dept Cell & Regenerat Biol, Madison, WI USA. [Kemnitz, Joseph W.] Univ Wisconsin, Wisconsin Natl Primate Res Ctr, Madison, WI USA. [Kohane, Isaac S.] Harvard Univ, Sch Med, Pediat & Hlth Sci Technol, Childrens Hosp, Boston, MA USA. [Kohane, Isaac S.] Harvard Univ, Sch Med, Boston, MA USA. [Kohane, Isaac S.] Countway Lib Med, HMS Ctr Biomed Informat, Boston, MA USA. [Lancet, Doron] Weizmann Inst Sci, Dept Mol Genet, Crown Human Genome Ctr, IL-76100 Rehovot, Israel. [Li, Weizhong] Univ Calif San Diego, Ctr Res Biol Syst, La Jolla, CA 92093 USA. [Lisitsa, Andrey] Russian Human Proteome Org RHUPO, Moscow, Russia. [Lisitsa, Andrey] Inst Biomed Chem, Moscow, Russia. [Llerena, Adrian] Extremadura Univ Hosp & Med Sch, Clin Res Ctr, Badajoz, Spain. [Marshall, Jean-Claude] Catholic Hlth Initiat, Ctr Translat Res, Towson, MD USA. [Monroe, Matthew] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Mooney, Sean] Buck Inst Res Aging, Novato, CA USA. [Nesvizhskii, Alexey] Univ Michigan, Dept Pathol, Ann Arbor, MI 48109 USA. [Nesvizhskii, Alexey] Univ Michigan, Computat Med & Bioinformat, Ann Arbor, MI 48109 USA. [Noronha, Santosh] Indian Inst Technol, Dept Chem Engn, Mumbai 400076, Maharashtra, India. [Omenn, Gilbert] Univ Michigan, Ctr Computat Med & Bioinformat, Ann Arbor, MI 48109 USA. [Omenn, Gilbert] Univ Michigan, Dept Med & Mol Genet, Ann Arbor, MI 48109 USA. [Omenn, Gilbert] Univ Michigan, Dept Human Genet, Ann Arbor, MI 48109 USA. [Omenn, Gilbert] Univ Michigan, Dept Computat Med & Bioinformat, Ann Arbor, MI 48109 USA. [Omenn, Gilbert] Univ Michigan, Sch Publ Hlth, Ann Arbor, MI 48109 USA. [Rajasimha, Harsha] Jeeva Informat Solut LLC, Derwood, MD USA. [Ramamoorthy, Preveen] Natl Jewish Hlth, Mol Diagnost Dept, Denver, CO USA. [Sheehan, Jerry; Smarr, Larry] Univ Calif San Diego, Calif Inst Telecommun & Informat Technol, La Jolla, CA 92093 USA. [Smith, Charles V.] Seattle Childrens Res Inst, Ctr Dev Therapeut, Seattle, WA USA. [Smith, Todd] Digital World Biol, Seattle, WA USA. [Snyder, Michael] Stanford Univ, Stanford Ctr Genom & Personalized Med, Stanford, CA 94305 USA. [Rapole, Srikanth] Univ Pune, Natl Ctr Cell Sci, Prote Lab, Pune, Maharashtra, India. [Srivastava, Sanjeeva] Indian Inst Technol, Prote Lab, Mumbai 400076, Maharashtra, India. [Toppo, Stefano] Univ Padua, Dept Mol Med, Padua, Italy. [Uetz, Peter] Virginia Commonwealth Univ, Ctr Study Biol Complex, Richmond, VA USA. [Voy, Brynn H.] Univ Tennessee, Inst Agr, Dept Anim Sci, Knoxville, TN 37901 USA. [Warnich, Louise] Univ Stellenbosch, Dept Genet, Fac Agrisci, ZA-7600 Stellenbosch, South Africa. [Wilhelm, Steven W.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. RP Kolker, E (reprint author), Seattle Childrens, Seattle Childrens Res Inst, Predict Analyt, Bioinformat & High Throughput Anal Lab, 1900 Ninth Ave, Seattle, WA 98101 USA. EM eugene.kolker@seattlechildrens.org RI Wilhelm, Steven/B-8963-2008; OI Wilhelm, Steven/0000-0001-6283-8077; Omenn, Gilbert S./0000-0002-8976-6074; Masuzzo, Paola/0000-0003-3699-1195; LLerena, Adrian/0000-0002-5663-7081 NR 34 TC 3 Z9 3 U1 0 U2 0 PU MARY ANN LIEBERT, INC PI NEW ROCHELLE PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA SN 2167-6461 EI 2167-647X J9 BIG DATA JI Big Data PD DEC PY 2013 VL 1 IS 4 BP BD196 EP + DI 10.1089/big.2013.0039 PG 7 WC Computer Science, Interdisciplinary Applications; Computer Science, Theory & Methods SC Computer Science GA V42XK UT WOS:000209646300005 PM 27447251 ER PT J AU Girsang, IP Dhupia, JS Muljadi, E Singh, M Jonkman, J AF Girsang, Irving P. Dhupia, Jaspreet S. Muljadi, Eduard Singh, Mohit Jonkman, Jason TI Modeling and Control to Mitigate Resonant Load in Variable-Speed Wind Turbine Drivetrain SO IEEE JOURNAL OF EMERGING AND SELECTED TOPICS IN POWER ELECTRONICS LA English DT Article DE Gears; resonance; torque control; variable speed drives; wind power generation AB Failure of the drivetrain components is currently listed among the most problematic failures during the operational lifetime of a wind turbine. Guaranteeing robust and reliable drivetrain designs is important to minimize the wind turbine downtime as well as to meet demand in both power quantity and quality. While aeroelastic codes are often used in the design of wind turbine controllers, the drivetrain model in such codes is limited to a few (mostly two) degrees of freedom, resulting in a restricted detail in describing its dynamic behavior and assessing the effectiveness of controllers on attenuating the drivetrain load. In the previous work, the capability of the well-known FAST aeroelastic tool for wind turbine has been enhanced through integration of a dynamic model of a drivetrain. The drivetrain model, built using the Simscape in the MATLAB/Simulink environment, is applied in this paper. The model is used to develop a power-electronics-based controller to prevent excessive drivetrain load. The controller temporarily shifts the closed-loop eigenfrequency of the drivetrain through the addition of virtual inertia, thus avoiding the resonance. Simulation results demonstrating the fidelity of the expanded drivetrain model as well as the effectiveness of the virtual inertia controller are presented. C1 [Girsang, Irving P.; Dhupia, Jaspreet S.] Nanyang Technol Univ, Singapore 639798, Singapore. [Muljadi, Eduard; Singh, Mohit; Jonkman, Jason] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Girsang, IP (reprint author), Nanyang Technol Univ, Singapore 639798, Singapore. EM irving1@e.ntu.edu.sg; djaspreet@ntu.edu.sg; eduard.muljadi@nrel.gov; mohit.singh@nrel.gov; jason.jonkman@nrel.gov RI Dhupia, Jaspreet Singh/A-3818-2011 OI Girsang, Irving Paul/0000-0003-0312-9048; Dhupia, Jaspreet Singh/0000-0001-7181-1917 FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory; Energy Innovation Programme Office of the Singapore Economic Development Board; Energy Research Institute at Nanyang Technological University FX Manuscript received July 31, 2013; revised September 13, 2013; accepted September 15, 2013. Date of publication October 1, 2013; date of current version October 29, 2013. This work was supported in part by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory, in part by the Energy Innovation Programme Office of the Singapore Economic Development Board, and in part by the Energy Research Institute at Nanyang Technological University. Recommended for publication by Associate Editor Wenzhong Gao. NR 39 TC 16 Z9 18 U1 1 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2168-6777 J9 IEEE J EM SEL TOP P JI IEEE J. Emerg. Sel. Top. Power Electron. PD DEC PY 2013 VL 1 IS 4 SI SI BP 277 EP 286 DI 10.1109/JESTPE.2013.2284096 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA V40BN UT WOS:000209454200009 ER PT J AU Mandic, G Nasiri, A Ghotbi, E Muljadi, E AF Mandic, Goran Nasiri, Adel Ghotbi, Ehsan Muljadi, Eduard TI Lithium-Ion Capacitor Energy Storage Integrated With Variable Speed Wind Turbines for Power Smoothing SO IEEE JOURNAL OF EMERGING AND SELECTED TOPICS IN POWER ELECTRONICS LA English DT Article DE Energy storage; ultracapacitors; variable speed wind turbines; wind energy AB Utilization of wind energy in modern power systems creates many technical and economical challenges that need to be addressed for successful large scale wind energy integration. Variations in wind velocity result in variations of output power produced by wind turbines. Variable power output becomes a challenge as the share of wind energy in power systems increases. Large power variations cause voltage and frequency deviations from nominal values that may lead to activation of protective relay equipment, which may result in disconnection of the wind turbines from the grid. Particularly community wind power systems, where only one or few wind turbines supply loads through a weak grid such as distribution network, are sensitive to supply disturbances. Energy storage integrated with wind turbines can address this challenge. In this paper, Li-ion capacitors are investigated as a potential solution for filtering power variations at the scale of tens of seconds. A novel topology and control technique has been introduced to integrate capacitors and power conversion circuitry. Modeling and scaled-down experimental results are provided to verify the theoretical analyses. C1 [Mandic, Goran; Nasiri, Adel; Ghotbi, Ehsan] Univ Wisconsin, Dept Elect Engn, Milwaukee, WI 53211 USA. [Muljadi, Eduard] NREL, Power Syst Engn Dept, Golden, CO 80401 USA. RP Mandic, G (reprint author), Univ Wisconsin, Dept Elect Engn, Milwaukee, WI 53211 USA. EM gmandic@uwm.edu; nasiri@uwm.edu; eghotbi@uwm.edu; eduard.muljadi@nrel.gov FU U.S. Department of Energy [09EE0001386] FX Manuscript received June 30, 2013; revised September 10, 2013; accepted September 12, 2013. Date of publication October 3, 2013; date of current version October 29, 2013. This work was supported by the U.S. Department of Energy under Award 09EE0001386. Recommended for publication by Associate Editor W. Gao. NR 34 TC 12 Z9 14 U1 2 U2 5 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2168-6777 J9 IEEE J EM SEL TOP P JI IEEE J. Emerg. Sel. Top. Power Electron. PD DEC PY 2013 VL 1 IS 4 SI SI BP 287 EP 295 DI 10.1109/JESTPE.2013.2284356 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA V40BN UT WOS:000209454200010 ER PT J AU Zhang, YC Bank, J Muljadi, E Wan, YH Corbus, D AF Zhang, Yingchen Bank, Jason Muljadi, Eduard Wan, Yih-Huei Corbus, David TI Angle Instability Detection in Power Systems With High-Wind Penetration Using Synchrophasor Measurements SO IEEE JOURNAL OF EMERGING AND SELECTED TOPICS IN POWER ELECTRONICS LA English DT Article DE Angle instability; inertia; inertia constant; phasormeasurement unit; power system transient stability AB The alternating current machines in a power system have the ability to remain synchronized following a severe disturbance such as loss of generations, line switching, or fault. This is described as power system transient stability. During system transients, the machines will accelerate or decelerate because of the mismatch between electrical torque and mechanical torque. Their power angles will travel and finally settle down to a new equilibrium, if the system has enough stored energy to absorb the disturbance, and rest the system at another steady state. In case of system instability, some machines will have aperiodic angular separation from the rest of the system and finally lose synchronization. Therefore, the power system transient stability is also called angle stability. The total system inertia is an essential force to rest the system transient. The inertias stored in all rotating masses that are connected to a power system, such as synchronous generators and induction motors, typically respond to disturbances voluntarily, without any control actions; however, several types of renewable generation, particularly those with power electronic interfaces, have an inertial response governed by a control function. To ensure bulk power system stability, there is a need to estimate the equivalent inertia available from a renewable generation plant. An equivalent voluntary inertia constant analogous to that of conventional rotating machines can be used to provide a readily understandable metric, such as the angle instabilities detections, because one of the most difficult obstacles for angle instability detection is the knowledge of the real-time generator inertias. This paper explores a method that utilizes synchrophasor measurements to estimate the equivalent inertia of a power source such as synchronous generators or wind turbine generators. This paper also investigates the angle instability detection method for a system with high wind power penetration using the synchrophasor measurements. C1 [Zhang, Yingchen; Bank, Jason; Muljadi, Eduard; Wan, Yih-Huei] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Corbus, David] Natl Renewable Energy Lab, Grid Integrat Team, Golden, CO 80401 USA. RP Zhang, YC (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM yingchen.zhang@nrel.gov; jason.bank@nrel.gov; eduard.muljadi@nrel.gov; yih-huei.wan@nrel.gov; david.corbus@nrel.gov FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX Manuscript received June 3, 2013; revised September 26, 2013; accepted September 27, 2013. Date of publication October 2, 2013; date of current version October 29, 2013. This work was supported by the U.S. Department of Energy under Contract DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. Recommended for publication by Associate Editor W. Gao. NR 20 TC 5 Z9 5 U1 0 U2 0 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2168-6777 J9 IEEE J EM SEL TOP P JI IEEE J. Emerg. Sel. Top. Power Electron. PD DEC PY 2013 VL 1 IS 4 SI SI BP 306 EP 314 DI 10.1109/JESTPE.2013.2284255 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA V40BN UT WOS:000209454200012 ER PT J AU Nanos, GP AF Nanos, G. Peter TI Autonomous Systems: Guest Editor's Introduction SO JOHNS HOPKINS APL TECHNICAL DIGEST LA English DT Editorial Material C1 [Nanos, G. Peter] US Navy, Arlington County, VA USA. [Nanos, G. Peter] Def Threat Reduct Agcy, Ft Belvoir, VA USA. [Nanos, G. Peter] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Nanos, GP (reprint author), US Navy, Arlington County, VA USA. EM peter.nanos@jhuapl.edu NR 0 TC 0 Z9 0 U1 0 U2 1 PU JOHNS HOPKINS UNIV PI LAUREL PA APPLIED PHYSICS LABORATORY ATTN: TECHNICAL DIGEST JOHN HOPKINS RD, BLDG 1W-131, LAUREL, MD 20723-6099 USA SN 0270-5214 EI 1930-0530 J9 J HOPKINS APL TECH D JI Johns Hopkins APL Tech. Dig. PD DEC PY 2013 VL 32 IS 3 BP 556 EP 557 PG 2 WC Engineering, Multidisciplinary SC Engineering GA AS1OB UT WOS:000344049000001 ER PT J AU Kawanami, H Grills, DC Ishizaka, T Chatterjee, M Suzuki, A AF Kawanami, Hajime Grills, David C. Ishizaka, Takayuki Chatterjee, Maya Suzuki, Akira TI Photocatalytic reduction of CO2 under supercritical CO2 conditions: Effect of pressure, temperature, and solvent on catalytic efficiency SO JOURNAL OF CO2 UTILIZATION LA English DT Article DE Photocatalytic CO2 reduction; Rhenium catalyst; Supercritical CO2; Turnover number; Turnover frequency AB The photocatalytic reduction of CO2 to CO in single-phase, high-pressure mixtures of supercritical CO2 and N,N-dimethylformamide (DMF), using fac-ReCl(bpy)(CO)(3) as a catalyst in the presence of triethanolamine as a sacrificial electron donor has been investigated. The catalytic efficiency was found to be strongly influenced by both the CO2 and DMF concentrations. For example, the turnover number (TON) for CO formation increases linearly with CO2 pressure up to 60 at 17.8 MPa/60 degrees C. It also increases dramatically as the [DMF] is increased from 3.8 to 6.3 M, and then remains almost constant with further increases in [DMF]. This resulted in an optimized TON of 62 at 17.8 MPa CO2/60 degrees C and [DMF] = 6.3 M, and an initial turnover frequency (TOF) of similar to 56 h(-1) at 17.8 MPa CO2/60 degrees C and [DMF] = 11.4 M. These values are 5 x and 2.3 x higher, respectively than those obtained under biphasic low-pressure conditions (0.1 MPa CO2), demonstrating that significant improvements in catalytic performance are possible through the use of high concentrations of CO2. Manipulation of the incident light intensity led to further improvements in both TON (up to 72 under low light levels) and TOF (up to 117 h(-1) under the highest light level investigated). (C) 2013 Elsevier Ltd All rights reserved. C1 [Kawanami, Hajime; Ishizaka, Takayuki; Chatterjee, Maya; Suzuki, Akira] Natl Inst Adv Sci & Technol, Res Ctr Compact Chem Syst, Sendai, Miyagi 9838551, Japan. [Grills, David C.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Kawanami, H (reprint author), Natl Inst Adv Sci & Technol, Res Ctr Compact Chem Syst, 4-2-1 Nigatake, Sendai, Miyagi 9838551, Japan. EM h-kawanami@aist.go.jp; dcgrills@bnl.gov RI Grills, David/F-7196-2016; Ishizaka, Takayuki/K-8911-2016 OI Grills, David/0000-0001-8349-9158; FU Japan-U.S. cooperation project for research and standardization of Clean Energy Technologies, The Ministry of Economy, Trade and Industry (METI), Japan; U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-98-CH10886] FX H.K. is funded by the Japan-U.S. cooperation project for research and standardization of Clean Energy Technologies, The Ministry of Economy, Trade and Industry (METI), Japan. D.C.G. is funded under Contract DE-AC02-98-CH10886 with the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. We thank Dr. Etsuko Fujita (Brookhaven National Laboratory) for helpful discussions. We also thank Ms. Saeko Yaeshima for her support in our experiments. NR 26 TC 2 Z9 2 U1 12 U2 29 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2212-9820 EI 2212-9839 J9 J CO2 UTIL JI J. CO2 Util. PD DEC PY 2013 VL 3-4 BP 93 EP 97 DI 10.1016/j.jcou.2013.07.008 PG 5 WC Chemistry, Multidisciplinary; Engineering, Chemical SC Chemistry; Engineering GA V37IR UT WOS:000209270000012 ER PT J AU Lovingood, DD Owens, JR Seeber, M Kornev, KG Luzinov, I AF Lovingood, Derek D. Owens, Jeffrey R. Seeber, Michael Kornev, Konstantin G. Luzinov, Igor TI Preparation of Silica Nanoparticles Through Microwave-assisted Acid-catalysis SO JOVE-JOURNAL OF VISUALIZED EXPERIMENTS LA English DT Article DE Chemistry; Issue 82; Chemistry; chemical manufacturing; chemistry (general); materials (general); nanocomposites; catalysts (chemical); chemistry of compounds; Chemistry and Materials (General); Composite Materials; Inorganic; Organic and Physical Chemistry; Engineering (General); Microwave; nanoparticle; silica; silicic acid; NP; SiO2; synthesis AB Microwave-assisted synthetic techniques were used to quickly and reproducibly produce silica nanoparticle sols using an acid catalyst with nanoparticle diameters ranging from 30-250 nm by varying the reaction conditions. Through the selection of a microwave compatible solvent, silicic acid precursor, catalyst, and microwave irradiation time, these microwave-assisted methods were capable of overcoming the previously reported shortcomings associated with synthesis of silica nanoparticles using microwave reactors. The siloxane precursor was hydrolyzed using the acid catalyst, HCl. Acetone, a low-tan delta solvent, mediates the condensation reactions and has minimal interaction with the electromagnetic field. Condensation reactions begin when the silicic acid precursor couples with the microwave radiation, leading to silica nanoparticle sol formation. The silica nanoparticles were characterized by dynamic light scattering data and scanning electron microscopy, which show the materials' morphology and size to be dependent on the reaction conditions. Microwave-assisted reactions produce silica nanoparticles with roughened textured surfaces that are atypical for silica sols produced by Stober's methods, which have smooth surfaces. C1 [Lovingood, Derek D.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. [Owens, Jeffrey R.] Air Force Res Lab, Airbase Technol Div, Wright Patterson AFB, OH USA. [Seeber, Michael; Kornev, Konstantin G.; Luzinov, Igor] Clemson Univ, Sch Mat Sci & Engn, Clemson, SC 29631 USA. RP Lovingood, DD (reprint author), Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. EM derek.lovingood.ctr@us.af.mil FU Defense Threat Reduction Agency, Physical Science and Technology Division, Protection and Hazard Mitigation technical area; Oak Ridge Institute for Science and Education (ORISE) between the U.S. Department of Energy; Air Force Research Laboratory, Materials and Manufacturing Directorate, Airbase Technologies Division (AFRL/RXQ) FX Funding was provided by the Defense Threat Reduction Agency, Physical Science and Technology Division, Protection and Hazard Mitigation technical area. This research was supported in part by an appointment to the Postgraduate Research Participation Program at the Air Force Research Laboratory administered by the Oak Ridge Institute for Science and Education (ORISE) through an interagency agreement between the U.S. Department of Energy and the Air Force Research Laboratory, Materials and Manufacturing Directorate, Airbase Technologies Division (AFRL/RXQ). NR 33 TC 0 Z9 0 U1 2 U2 12 PU JOURNAL OF VISUALIZED EXPERIMENTS PI CAMBRIDGE PA 1 ALEWIFE CENTER, STE 200, CAMBRIDGE, MA 02140 USA SN 1940-087X J9 JOVE-J VIS EXP JI J. Vis. Exp. PD DEC PY 2013 IS 82 AR UNSP e51022 DI 10.3791/51022 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA V36RR UT WOS:000209229000060 PM 24379052 ER PT J AU Manthiram, K Beberwyck, BJ Talapin, DV Alivisatos, AP AF Manthiram, Karthish Beberwyck, Brandon J. Talapin, Dmitri V. Alivisatos, A. Paul TI Seeded Synthesis of CdSe/CdS Rod and Tetrapod Nanocrystals SO JOVE-JOURNAL OF VISUALIZED EXPERIMENTS LA English DT Article DE Chemistry; Issue 82; nanostructures; synthesis; nanocrystals; seeded rods; tetrapods; nanoheterostructures AB We demonstrate a method for the synthesis of multicomponent nanostructures consisting of CdS and CdSe with rod and tetrapod morphologies. A seeded synthesis strategy is used in which spherical seeds of CdSe are prepared first using a hot-injection technique. By controlling the crystal structure of the seed to be either wurtzite or zinc-blende, the subsequent hot-injection growth of CdS off of the seed results in either a rod-shaped or tetrapod-shaped nanocrystal, respectively. The phase and morphology of the synthesized nanocrystals are confirmed using X-ray diffraction and transmission electron microscopy, demonstrating that the nanocrystals are phase-pure and have a consistent morphology. The extinction coefficient and quantum yield of the synthesized nanocrystals are calculated using UV-Vis absorption spectroscopy and photoluminescence spectroscopy. The rods and tetrapods exhibit extinction coefficients and quantum yields that are higher than that of the bare seeds. This synthesis demonstrates the precise arrangement of materials that can be achieved at the nanoscale by using a seeded synthetic approach. C1 [Manthiram, Karthish] Univ Calif Berkeley, Dept Chem Engn, Berkeley, CA USA. [Beberwyck, Brandon J.; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Manthiram, Karthish; Beberwyck, Brandon J.; Alivisatos, A. Paul] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA USA. [Talapin, Dmitri V.] Univ Chicago, Dept Chem, Chicago, IL 60637 USA. [Talapin, Dmitri V.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM alivis@berkeley.edu RI Alivisatos , Paul /N-8863-2015 OI Alivisatos , Paul /0000-0001-6895-9048 FU Physical Chemistry of Inorganic Nanostructures Program, Office of Science, Office of Basic Energy Sciences, of the United States Department of Energy [KC3103, DE-AC02-05CH11231]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CH11357]; Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF); American Recovery and Reinvestment Act [DE-AC05-06OR23100] FX This work was supported by the Physical Chemistry of Inorganic Nanostructures Program, KC3103, Director, Office of Science, Office of Basic Energy Sciences, of the United States Department of Energy under contract DE-AC02-05CH11231. The Center for Nanoscale Materials at Argonne National Laboratory is supported by a U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract No. DE-AC02-06CH11357. K.M. and B.J.B. gratefully acknowledge the support of the Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF), made possible in part by the American Recovery and Reinvestment Act of 2009 and administered by ORISE-ORAU under contract no. DE-AC05-06OR23100. NR 23 TC 0 Z9 0 U1 2 U2 26 PU JOURNAL OF VISUALIZED EXPERIMENTS PI CAMBRIDGE PA 1 ALEWIFE CENTER, STE 200, CAMBRIDGE, MA 02140 USA SN 1940-087X J9 JOVE-J VIS EXP JI J. Vis. Exp. PD DEC PY 2013 IS 82 AR UNSP e50731 DI 10.3791/50731 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA V36RR UT WOS:000209229000014 PM 24378820 ER PT J AU Shumay, E Fowler, J Volkow, ND AF Shumay, Elena Fowler, Joanna Volkow, Nora D. TI An Interactive Effect of the Two SNPs in the Catechol-O-Methyltransferase (COMT) Gene on Dopamine Concentration in the Prefrontal Cortex SO NEUROPSYCHOPHARMACOLOGY LA English DT Meeting Abstract DE COMT gene; 11Craclopride imaging; PFC; DRD2 receptor C1 [Shumay, Elena; Fowler, Joanna; Volkow, Nora D.] Brookhaven Natl Lab, Upton, NY 11973 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 0893-133X EI 1740-634X J9 NEUROPSYCHOPHARMACOL JI Neuropsychopharmacology PD DEC PY 2013 VL 38 SU 2 MA W66 BP S477 EP S477 PG 1 WC Neurosciences; Pharmacology & Pharmacy; Psychiatry SC Neurosciences & Neurology; Pharmacology & Pharmacy; Psychiatry GA V40KI UT WOS:000209477100743 ER PT J AU Xu, TF Galama, T Sathaye, J AF Xu, Tengfang Galama, Tjebbe Sathaye, Jayant TI Reducing carbon footprint in cement material making: Characterizing costs of conserved energy and reduced carbon emissions SO SUSTAINABLE CITIES AND SOCIETY LA English DT Article DE Energy efficiency; Cost of conserved energy (CCE); Cost of carbon reduction (CCR) AB Adoption of energy efficient technologies is an important strategy to reduce demand for fossil fuels and carbon footprint in cement making. We characterized the costs of energy savings and carbon-emission reduction from applying energy efficiency technologies in cement-making plants in the United States in three historical years. Final energy savings resulting from efficiency measures identified in this study were estimated as 82 PJ, 125 PJ, and 95 PJ in 1994, 2004, and 2010, respectively; equivalent to approximately 20%, 25%, and 31% of the sector's annual final energy use. The associated carbon-emission reduction was 2.1 million metric tons of carbon (MtC), 3.3 MtC, and 2.5 MtC in 1994, 2004, and 2010, respectively. Using the concepts of cost of conserved energy (CCE) and cost of carbon-emission reduction (CCR), we estimated that cost effective measures contributed to final energy savings in the range of 15-25% of the sector's annual energy use, and carbon-emission reduction equals to 8-12% of the sector's annual carbon emissions. This study also points out the importance of future monitoring effort to track efficiency measure implementation for the industrial sector, and the need for an improved market for energy efficiency and reduced carbon footprint. (C) 2013 Elsevier B.V. All rights reserved. C1 [Xu, Tengfang; Galama, Tjebbe; Sathaye, Jayant] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. RP Xu, TF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA. EM timxu818@gmail.com FU Climate Economics Branch, Climate Change Division of U.S. Environmental Protection Agency [DE-AC02-05CH11231]; U.S. Department of Energy FX This study is sponsored by Climate Economics Branch, Climate Change Division of U.S. Environmental Protection Agency, under Contract No. DE-AC02-05CH11231 with the U.S. Department of Energy. NR 22 TC 12 Z9 12 U1 1 U2 2 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 2210-6715 J9 SUSTAIN CITIES SOC JI Sust. Cities Soc. PD DEC PY 2013 VL 9 BP 54 EP 61 DI 10.1016/j.scs.2013.03.002 PG 8 WC Construction & Building Technology; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Construction & Building Technology; Science & Technology - Other Topics; Energy & Fuels GA V41OB UT WOS:000209554400007 ER PT J AU Barthelmess, EL Love, CN Jones, KL Lance, SL AF Barthelmess, Erika L. Love, Cara N. Jones, Kenneth L. Lance, Stacey L. TI Development of polymorphic microsatellite markers for the North American porcupine, Erethizon dorsatum, using paired-end Illumina sequencing SO CONSERVATION GENETICS RESOURCES LA English DT Article DE Erethizon dorsatum; Porcupine; Illumina; Microsatellite; PAL_FINDER; PCR primers; SSR AB We isolated and characterized a total of 19 microsatellite loci from the North American porcupine, Erethizon dorsatum. Loci were screened in 22 individuals from St. Lawrence and Franklin Counties in northern New York State. The number of alleles per locus ranged from 4 to 14, observed heterozygosity ranged from 0.316 to 1.000, and the probability of identity values ranged from 0.028 to 0.243. These new loci will provide tools for examination of the effects of habitat fragmentation, for instance by roads and other infrastructure, on gene flow and population subdivision in this species. C1 [Barthelmess, Erika L.] St Lawrence Univ, Dept Biol, Canton, NY 13617 USA. [Love, Cara N.; Lance, Stacey L.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. [Jones, Kenneth L.] Univ Colorado Sch Med, Dept Biochem & Mol Genet, Aurora, CO 80045 USA. RP Barthelmess, EL (reprint author), St Lawrence Univ, Dept Biol, Canton, NY 13617 USA. EM barthelmess@stlawu.edu RI Barthelmess, Erika/A-3692-2014; Lance, Stacey/K-9203-2013 OI Barthelmess, Erika/0000-0003-0219-3216; Lance, Stacey/0000-0003-2686-1733 FU Mellon Foundation; DOE [DE-FC09-07SR22506] FX Microsatellite development was supported by a Mellon Foundation grant to St. Lawrence University. M. Brooks, C. Neill, N. Panshin and T. Barthelmess assisted with tissue collection. Manuscript preparation was partially supported by the DOE under Award Number DE-FC09-07SR22506 to the University of Georgia Research Foundation. NR 7 TC 2 Z9 2 U1 1 U2 13 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1877-7252 EI 1877-7260 J9 CONSERV GENET RESOUR JI Conserv. Genet. Resour. PD DEC PY 2013 VL 5 IS 4 BP 925 EP 927 DI 10.1007/s12686-013-9933-5 PG 3 WC Biodiversity Conservation; Genetics & Heredity SC Biodiversity & Conservation; Genetics & Heredity GA 244KS UT WOS:000326387800008 ER PT J AU Love, CN Flynn, RW Nunziata, SO Jones, KL Lance, SL AF Love, Cara N. Flynn, R. Wesley Nunziata, Schyler O. Jones, Kenneth L. Lance, Stacey L. TI Development of 31 polymorphic microsatellite markers for the mole salamander (Ambystoma talpoideum) using Illumina paired-end sequencing SO CONSERVATION GENETICS RESOURCES LA English DT Article DE Ambystoma; Illumina; Microsatellite; PAL_FINDER; PCR primers; SSR ID PEDOMORPHOSIS AB We isolated and characterized a total of 31 microsatellite loci from the mole salamander, Ambystoma talpoideum. Loci were screened in 20 individuals from a single location in Aiken, South Carolina. The number of alleles per locus ranged from 3 to 11, observed heterozygosity ranged from 0.000 to 0.700, and the probability of identity values ranged from 0.031 to 0.400. These new loci will provide tools for examining the genetic diversity, structure, mating system, and adult morph determination of A. talpoideum. C1 [Love, Cara N.; Flynn, R. Wesley; Nunziata, Schyler O.; Lance, Stacey L.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. [Jones, Kenneth L.] Univ Colorado Sch Med, Dept Biochem & Mol Genet, Aurora, CO 80045 USA. RP Lance, SL (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. EM lance@srel.edu RI Lance, Stacey/K-9203-2013 OI Lance, Stacey/0000-0003-2686-1733 FU DOE [DE-FC09-07SR22506] FX Manuscript preparation was partially supported by the DOE under Award Number DE-FC09-07SR22506 to the University of Georgia Research Foundation. We thank David Scott for assistance with sample collection. NR 12 TC 2 Z9 2 U1 1 U2 14 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1877-7252 EI 1877-7260 J9 CONSERV GENET RESOUR JI Conserv. Genet. Resour. PD DEC PY 2013 VL 5 IS 4 BP 951 EP 954 DI 10.1007/s12686-013-9940-6 PG 4 WC Biodiversity Conservation; Genetics & Heredity SC Biodiversity & Conservation; Genetics & Heredity GA 244KS UT WOS:000326387800014 ER PT J AU Parmakelis, A Balanika, K Terzopoulou, S Rigal, F Beasley, RR Jones, KL Lance, SL Whittaker, RJ Triantis, KA Borges, PAV AF Parmakelis, Aristeidis Balanika, Katerina Terzopoulou, Sofia Rigal, Francois Beasley, Rochelle R. Jones, Kenneth L. Lance, Stacey L. Whittaker, Robert J. Triantis, Kostas A. Borges, Paulo A. V. TI Development of 28 polymorphic microsatellite markers for the endemic Azorean spider Sancus acoreensis (Araneae, Tetragnathidae) SO CONSERVATION GENETICS RESOURCES LA English DT Article C1 [Parmakelis, Aristeidis; Balanika, Katerina; Terzopoulou, Sofia; Triantis, Kostas A.] Univ Athens, Fac Biol, Dept Ecol & Taxon, Athens 15784, Greece. [Parmakelis, Aristeidis; Terzopoulou, Sofia; Rigal, Francois; Triantis, Kostas A.; Borges, Paulo A. V.] Univ Acores, Dept Ciencias, Agr Azorean Biodivers Grp CITA A, P-9700042 Angra Do Heroismo, Terceira, Portugal. [Parmakelis, Aristeidis; Terzopoulou, Sofia; Rigal, Francois; Triantis, Kostas A.; Borges, Paulo A. V.] Univ Acores, PEER, P-9700042 Angra Do Heroismo, Terceira, Portugal. [Beasley, Rochelle R.; Lance, Stacey L.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29802 USA. [Jones, Kenneth L.] Univ Colorado, Sch Med, Dept Biochem & Mol Genet, Aurora, CO 80045 USA. [Whittaker, Robert J.; Triantis, Kostas A.] Univ Oxford, Ctr Environm, Conservat Biogeog & Macroecol Programme, Oxford OX1 3QY, England. [Whittaker, Robert J.] Univ Copenhagen, Dept Biol, Ctr Macroecol Evolut & Climate, DK-2100 Copenhagen, Denmark. RP Parmakelis, A (reprint author), Univ Athens, Fac Biol, Dept Ecol & Taxon, Athens 15784, Greece. EM aparmakel@biol.uoa.gr RI Borges, Paulo/B-2780-2008; Whittaker, Robert/H-1548-2015; Lance, Stacey/K-9203-2013; Beasley, Rochelle/M-1396-2015; publist, CMEC/C-3010-2012; publicationpage, cmec/B-4405-2017; OI Borges, Paulo/0000-0002-8448-7623; Whittaker, Robert/0000-0001-7775-3383; Lance, Stacey/0000-0003-2686-1733; Beasley, Rochelle/0000-0001-7325-4085; Rigal, Francois/0000-0001-6882-1591 FU Fundacao para a Ciencia e Tecnologia [PTDC/BIA-BEC/100182/2008]; US Department of Energy [DE-FC09-07SR22506] FX We would like to express our gratitude to Carla Rego, Luis Crespo, Pedro Cardoso and Isabel Amorim for providing material and ideas during the course of this study. Funded was provided by Fundacao para a Ciencia e Tecnologia (project: PTDC/BIA-BEC/100182/2008). Manuscript preparation was partially supported by the US Department of Energy (award number DE-FC09-07SR22506) to the University of Georgia Research Foundation. NR 5 TC 2 Z9 2 U1 1 U2 7 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 1877-7252 EI 1877-7260 J9 CONSERV GENET RESOUR JI Conserv. Genet. Resour. PD DEC PY 2013 VL 5 IS 4 BP 1133 EP 1134 DI 10.1007/s12686-013-9976-7 PG 2 WC Biodiversity Conservation; Genetics & Heredity SC Biodiversity & Conservation; Genetics & Heredity GA 244KS UT WOS:000326387800059 ER PT J AU Budinsky, R Gollapudi, B Albertini, RJ Valentine, R Stavanja, M Teeguarden, J Fensterheim, R Rick, D Lardie, T McFadden, L Green, A Recio, L AF Budinsky, Robert Gollapudi, Bhaskar Albertini, Richard J. Valentine, Rudolph Stavanja, Mari Teeguarden, Justin Fensterheim, Robert Rick, David Lardie, Thomas McFadden, Lisa Green, Amanda Recio, Leslie TI Nonlinear Responses for Chromosome and Gene Level Effects Induced by Vinyl Acetate Monomer and Its Metabolite, Acetaldehyde in TK6 Cells SO ENVIRONMENTAL AND MOLECULAR MUTAGENESIS LA English DT Article DE genotoxic mode-of-action; dose-response; vinyl acetate; acetaldehyde; rat nasal tumors; key events; cytotoxicity ID HUMAN LYMPHOBLASTOID-CELLS; CULTURED-MAMMALIAN-CELLS; ALDH2 KNOCKOUT MICE; INHALATION TOXICITY; HISTOCHEMICAL-LOCALIZATION; ALDEHYDE DEHYDROGENASE; FISCHER-344 RAT; DRINKING-WATER; NASAL TISSUES; DNA-ADDUCTS AB Vinyl acetate monomer (VAM) produced rat nasal tumors at concentrations in the hundreds of parts per million. However, VAM is weakly genotoxic in vitro and shows no genotoxicity in vivo. A European Union Risk Assessment concluded that VAM's hydrolysis to acetaldehyde (AA), via carboxylesterase, is a critical key event in VAM's carcinogenic potential. In the following study, we observed increases in micronuclei (MN) and thymidine kinase (Tk) mutants that were dependent on the ability of TK6 cell culture conditions to rapidly hydrolyze VAM to AA. Heat-inactivated horse serum demonstrated a high capacity to hydrolyze VAM to AA; this activity was highly correlated with a concomitant increase in MN. In contrast, heat-inactivated fetal bovine serum (FBS) did not hydrolyze VAM and no increase in MN was observed. AA's ability to induce MN was not impacted by either serum since it directly forms Schiff bases with DNA and proteins. Increased mutant frequency at the Tk locus was similarly mitigated when AA formation was not sufficiently rapid, such as incubating VAM in the presence of FBS for 4 hr. Interestingly, neither VAM nor AA induced mutations at the HPRT locus. Finally, cytotoxicity paralleled genotoxicity demonstrating that a small degree of cytotoxicity occurred prior to increases in MN. These results established 0.25 mM as a consistent concentration where genotoxicity first occurred for both VAM and AA provided VAM is hydrolyzed to AA. This information further informs significant key events related to the mode of action of VAM-induced nasal mucosal tumors in rats. Environ. Mol. Mutagen. 54:755-768, 2013. (c) 2013 Wiley Periodicals, Inc. C1 [Budinsky, Robert; Gollapudi, Bhaskar; Rick, David; Lardie, Thomas; McFadden, Lisa] Dow Chem Co USA, Midland, MI 48674 USA. [Albertini, Richard J.] Univ Vermont, Burlington, VT USA. [Valentine, Rudolph] DuPont Haskell Global Ctr Hlth & Environm Sci, Newark, DE USA. [Stavanja, Mari] Celanese Int Corp, Dallas, TX USA. [Teeguarden, Justin] Pacific NW Natl Lab, Richland, WA 99352 USA. [Fensterheim, Robert] RegNet Environm Serv, Washington, DC USA. [Green, Amanda; Recio, Leslie] ILS, Res Triangle Pk, NC USA. RP Budinsky, R (reprint author), 1803 Bldg,Washington St, Midland, MI 48674 USA. EM RABudinsky@dow.com OI Teeguarden, Justin/0000-0003-3817-4391 FU Vinyl Acetate Council FX Contract sponsor: Vinyl Acetate Council. NR 42 TC 1 Z9 1 U1 0 U2 9 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0893-6692 EI 1098-2280 J9 ENVIRON MOL MUTAGEN JI Environ. Mol. Mutagen. PD DEC PY 2013 VL 54 IS 9 BP 755 EP 768 DI 10.1002/em.21809 PG 14 WC Environmental Sciences; Genetics & Heredity; Toxicology SC Environmental Sciences & Ecology; Genetics & Heredity; Toxicology GA 246KK UT WOS:000326536600006 PM 24038327 ER PT J AU Shen, WS Cevallos-Cevallos, JM da Rocha, UN Arevalo, HA Stansly, PA Roberts, PD van Bruggen, AHC AF Shen, Weishou Cevallos-Cevallos, Juan M. da Rocha, Ulisses Nunes Arevalo, Hector A. Stansly, Philip A. Roberts, Pamela D. van Bruggen, Ariena H. C. TI Relation between plant nutrition, hormones, insecticide applications, bacterial endophytes, and Candidatus Liberibacter Ct values in citrus trees infected with Huanglongbing SO EUROPEAN JOURNAL OF PLANT PATHOLOGY LA English DT Article DE Boyd's nutritional program; Ca. Liberibacter asiaticus; Cycle threshold (Ct) value; Induced systemic resistance (ISR); Huanglongbing (HLB); Systemic acquired resistance (SAR) ID GRADIENT GEL-ELECTROPHORESIS; DIAPHORINA-CITRI; HEMIPTERA PSYLLIDAE; GREENING DISEASE; SALICYLIC-ACID; TRANSMISSION; ASIATICUS; PCR; FLORIDA; AMPLIFICATION AB Intensive insecticide and nutrient management have been attempted worldwide to reduce citrus huanglongbing (HLB) symptom development and yield loss. However, effects of insecticide and nutrient applications on HLB have been poorly understood. Leaf nutrients, jasmonic and salicylic acid contents, cycle threshold (Ct) values of Ca. Liberibacter asiaticus (Las), and community structure of endophytic alpha-proteobacteria were evaluated after insecticide treatment, 'nutrition' treatment (including systemic resistance inducing agents), or both in comparison with a control in a two-factor field experiment in 2008-2012. Leaf N, Mn, Zn and B significantly increased whilst Cu decreased after nutrient applications. Salicylic acid significantly increased in old leaves treated with insecticides, nutrients or both, and in young leaves treated with nutrients only. The jasmonic acid concentration was highest after the nutrition treatment in both old and young leaves. Ct values of Las and leaf area and weight significantly increased after long-term nutrient applications in 2011 and/or 2012. Redundancy analysis of the endophytic alpha-proteobacteria community structure indicated that the communities were mainly separated according to nutrient applications, which were positively associated with Ct values of Las and Ca, Mn, Zn, B, Mg, and Fe contents in leaf samples collected in 2012. Thus, effects of insecticides on HLB were significant in the early 2-year period whilst nutrients had significant effects on Las content and leaf size and weight after at least 3 years of application. C1 [Shen, Weishou; Cevallos-Cevallos, Juan M.; da Rocha, Ulisses Nunes; van Bruggen, Ariena H. C.] Univ Florida, Emerging Pathogens Inst, Gainesville, FL 32611 USA. [Shen, Weishou; Cevallos-Cevallos, Juan M.; da Rocha, Ulisses Nunes; van Bruggen, Ariena H. C.] Univ Florida, Dept Plant Pathol, Gainesville, FL 32611 USA. [Shen, Weishou] Nanjing Normal Univ, Dept Environm Sci & Engn, Nanjing 210023, Jiangsu, Peoples R China. [Cevallos-Cevallos, Juan M.] Escuela Super Politecn Litoral ESPOL, CIBE, Guayaquil 090112, Ecuador. [da Rocha, Ulisses Nunes] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Arevalo, Hector A.; Stansly, Philip A.; Roberts, Pamela D.] Univ Florida, Southwest Florida Res & Educ Ctr, Immokalee, FL 34142 USA. RP van Bruggen, AHC (reprint author), Univ Florida, Emerging Pathogens Inst, Gainesville, FL 32611 USA. EM ahcvanbruggen@ufl.edu FU Emerging Pathogens Institute; Smallwood Foundation FX The authors would like to thank Stephanie Shea Teems for her work with real-time PCR analyses of leaf samples at Southwest Florida Research and Education Center, University of Florida. We also like to thank Debbie Jones of the Division of Plant Industries (DPI) for providing negative and positive control samples of citrus leaves and for teaching some of us the real-time qPCR techniques used at the DPI in Gainesville. We are grateful to Ganyu Gu, Hongling Er and Christinah Chiyaka for their help with sampling. We thank Ellen Dickstein for organizing soil and plant nutrient analyses at the Soil Analysis lab of the University of Florida. Funding for this research was provided by the Emerging Pathogens Institute and the Smallwood Foundation. NR 52 TC 6 Z9 7 U1 4 U2 61 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0929-1873 EI 1573-8469 J9 EUR J PLANT PATHOL JI Eur. J. Plant Pathol. PD DEC PY 2013 VL 137 IS 4 BP 727 EP 742 DI 10.1007/s10658-013-0283-7 PG 16 WC Agronomy; Plant Sciences; Horticulture SC Agriculture; Plant Sciences GA 245HR UT WOS:000326454700009 ER PT J AU Benafan, O Noebe, RD Padula, SA Garg, A Clausen, B Vogel, S Vaidyanathan, R AF Benafan, O. Noebe, R. D. Padula, S. A., II Garg, A. Clausen, B. Vogel, S. Vaidyanathan, R. TI Temperature dependent deformation of the B2 austenite phase of a NiTi shape memory alloy SO INTERNATIONAL JOURNAL OF PLASTICITY LA English DT Article DE Shape memory alloy; Austenite deformation; Neutron diffraction; Stress induced martensite; Deformation map ID INDUCED MARTENSITIC-TRANSFORMATION; SITU NEUTRON-DIFFRACTION; SINGLE-CRYSTAL NITI; TI-NI; SUPERELASTIC NITI; CYCLIC DEFORMATION; CONSTITUTIVE MODEL; TEXTURE ANALYSIS; PSEUDOELASTICITY CHARACTERISTICS; MECHANICAL-PROPERTIES AB Temperature dependent deformation of the B2 austenite phase of a polycrystalline Ni49.9Ti50.1 (at.%) shape memory alloy was studied through combined macroscopic and microstructural characterization efforts. The objective was to determine mechanisms responsible for the macroscopic inelastic strains during isothermal loading of NiTi to 18% strain at temperatures above which the austenite phase exists in the nominally unloaded or stress-free condition (i.e., above the austenite finish temperature, A(f)). This study included in situ time-of-flight (TOF) neutron diffraction experiments used to follow the evolution of the lattice strains, texture, and phase fractions during deformation, ex situ macroscopic tensile experiments, and hot stage transmission electron microscopy (TEM). It was found that stress-induced martensite (SIM) formed at temperatures up to 310 degrees C, which is well above the stress-free A(f) of 105 degrees C. However, the stress induced martensite formed concurrently with general <001> slip processes and twinning by [114}(B2) compound deformation twins, and did not occur as a separate distinguishable mechanism. Above the temperature that martensite cannot form with stress or the martensite desist temperature, M-d, deformation was governed by the same slip and deformation twinning mechanisms, in addition to diffusion-assisted deformation processes. The overall results were combined to generate a deformation map that contained limits over which each of the identified deformation mechanisms was dominant in this Ni49.9Ti50.1 alloy. Published by Elsevier Ltd. C1 [Benafan, O.; Vaidyanathan, R.] Univ Cent Florida, Mech Mat & Aerosp Engn Dept, Adv Mat Proc & Anal Ctr AMPAC, Orlando, FL 32816 USA. [Benafan, O.; Noebe, R. D.; Padula, S. A., II; Garg, A.] NASA, Glenn Res Ctr, Struct & Mat Div, Cleveland, OH 44135 USA. [Garg, A.] Univ Toledo, Toledo, OH 43606 USA. [Clausen, B.; Vogel, S.] Los Alamos Natl Lab, Lujan Ctr, Los Alamos, NM 87545 USA. RP Benafan, O (reprint author), NASA, Glenn Res Ctr, Struct & Mat Div, Cleveland, OH 44135 USA. EM othmane.benafan@nasa.gov RI Clausen, Bjorn/B-3618-2015; OI Clausen, Bjorn/0000-0003-3906-846X; Vogel, Sven C./0000-0003-2049-0361 FU Supersonics Project [NNX08AB51A]; Aeronautical Sciences Project; NASA Fundamental Aeronautics Program; Los Alamos National Security LLC under DOE [DE-AC52-06NA25396] FX Funding from the NASA Fundamental Aeronautics Program, Supersonics Project including Grant No. NNX08AB51A, and Aeronautical Sciences Project is gratefully acknowledged. The authors thank D.W. Brown, T. Sisneros and M. Reiche at LANL and D. Gaydosh, G. Bigelow and S. Raj at NASA GRC for technical support and helpful discussions. D.E. Nicholson's help in performing the neutron diffraction experiments is gratefully acknowledged. This work has benefited from the use of the Lujan Neutron Scattering Center at LANSCE, which is funded by the Office of Basic Energy Sciences DOE. LANL is operated by Los Alamos National Security LLC under DOE Contract No. DE-AC52-06NA25396. NR 95 TC 29 Z9 29 U1 3 U2 39 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 DEC PY 2013 VL 51 BP 103 EP 121 DI 10.1016/j.ijplas.2013.06.003 PG 19 WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics SC Engineering; Materials Science; Mechanics GA 245AC UT WOS:000326430300006 ER PT J AU Park, AJ Perumalla, KS AF Park, Alfred J. Perumalla, Kalyan S. TI Efficient heterogeneous execution on large multicore and accelerator platforms: Case study using a block tridiagonal solver SO JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING LA English DT Article DE Tridiagonal solver; Linear algebra; GPU; Accelerator; Heterogeneous execution; Memory management ID GPU; SYSTEMS; MEMORY; MODEL AB The algorithmic and implementation principles are explored in gainfully exploiting GPO accelerators in conjunction with multicore processors on high-end systems with large numbers of compute nodes, and evaluated in an implementation of a scalable block tridiagonal solver. The accelerator of each compute node is exploited in combination with multicore processors of that node in performing block-level linear algebra operations in the overall, distributed solver algorithm. Optimizations incorporated include: (1) an efficient memory mapping and synchronization interface to Minimize data movement, (2) multi-process sharing of the accelerator within a node to obtain balanced load with multicore processors', and (3) an automatic memory management system to efficiently utilize accelerator memory when sub-matrices spill over the limits of device memory. Results are reported from our novel implementation that uses MAGMA and CUBLAS accelerator software systems simultaneously with ACML (2013) [2] for multithreaded execution on processors. Overall, using 940 nVidia Testa X2090 accelerators and 15,040 cores, the best heterogeneous execution delivers a 10.9-fold reduction in run time relative to an already efficient parallel multicore-only baseline implementation that is highly optimized with intra-node and inter-node concurrency and computation-communication overlap. Detailed quantitative results are presented to explain all critical runtime components contributing to hybrid performance. (C) 2013 Elsevier Inc. All rights reserved. C1 [Park, Alfred J.; Perumalla, Kalyan S.] Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN 37831 USA. RP Perumalla, KS (reprint author), Oak Ridge Natl Lab, Computat Sci & Engn Div, Oak Ridge, TN 37831 USA. EM parkaj@ornl.gov; perumallaks@ornl.gov OI Perumalla, Kalyan/0000-0002-7458-0832 FU Office of Science of the US Department of Energy [DE-AC05-00OR22725] FX This research used resources of the Oak Ridge Leadership Computing Facility at the Oak Ridge National Laboratory, which is supported by the Office of Science of the US Department of Energy under contract No. DE-AC05-00OR22725. NR 30 TC 0 Z9 0 U1 0 U2 13 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 DEC PY 2013 VL 73 IS 12 SI SI BP 1578 EP 1591 DI 10.1016/j.jpdc.2013.07.012 PG 14 WC Computer Science, Theory & Methods SC Computer Science GA 239WW UT WOS:000326057700006 ER PT J AU Karonis, NT Duffin, KL Ordonez, CE Erdelyi, B Uram, TD Olson, EC Coutrakon, G Papka, ME AF Karonis, Nicholas T. Duffin, Kirk L. Ordonez, Caesar E. Erdelyi, Bela Uram, Thomas D. Olson, Eric C. Coutrakon, George Papka, Michael E. TI Distributed and hardware accelerated computing for clinical medical imaging using proton computed tomography (pCT) SO JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING LA English DT Article DE Computed tomography; Proton computed tomography; Image reconstruction; Iterative reconstruction; Relative stopping power; RSP; MLP; GPU; PCT; CUDA; MPI; Scaling ID RECONSTRUCTION ALGORITHMS; LINEAR-SYSTEMS; ITERATIVE ALGORITHMS; PROJECTION METHODS; PATH FORMALISM; LIKELY PATH; RESOLUTION; GPUS AB Proton computed tomography (pCT) is an imaging modality that has been in development to support targeted dose delivery in proton therapy. It aims to accurately map the distribution of relative stopping power. Because protons traverse material media in non-linear paths, pCT requires individual proton processing. Image reconstruction then becomes a time-consuming process. Clinical-use scenarios that require images from billions of protons in less than ten or fifteen minutes have motivated us to use distributed and hardware-accelerated computing methods to achieve fast image reconstruction. Combined use of MPI and GPUs demonstrates that clinically viable image reconstruction is possible. On a 60-node CPU/GPU computer cluster, we achieved efficient strong and weak scaling when reconstructing images from two billion histories in under seven minutes. This represents a significant improvement over the previous state-of-the-art in pCT, which took almost seventy minutes to reconstruct an image from 131 million histories on a single-CPU, single-GPU computer. (C) 2013 Elsevier Inc. All rights reserved. C1 [Karonis, Nicholas T.; Duffin, Kirk L.; Ordonez, Caesar E.; Papka, Michael E.] No Illinois Univ, Dept Comp Sci, De Kalb, IL 60115 USA. [Erdelyi, Bela; Coutrakon, George] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA. [Uram, Thomas D.; Papka, Michael E.] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA. [Karonis, Nicholas T.] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA. [Erdelyi, Bela] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Olson, Eric C.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. RP Ordonez, CE (reprint author), No Illinois Univ, Dept Comp Sci, De Kalb, IL 60115 USA. EM karonis@niu.edu; duffin@cs.niu.edu; cordonez@cs.niu.edu; berdelyi@niu.edu; turam@mcs.anl.gov; eolson@mcs.anl.gov; gcoutrakon@niu.edu; papka@anl.gov FU US Department of Defense [W81XWH-10-1-0170]; US Department of Energy [DE-SC0005135, DE-AC02-06CH11357]; National Science Foundation [OCI-0821678]; University of Chicago; American Recovery and Reinvestment funding FX US Department of Defense contract no. W81XWH-10-1-0170 and US Department of Energy contract no. DE-SC0005135 sponsored this work. Access to the University of Chicago's Petascale Active Data Store (PADS) system was supported in part by the National Science Foundation under grant OCI-0821678 and by the University of Chicago. Access to the Magellan system Argonne National Laboratory was provided by the Argonne Leadership Computing Facility and supported with American Recovery and Reinvestment funding and by the US Department of Energy, under Contract No. DE-AC02-06CH11357. NR 34 TC 11 Z9 11 U1 0 U2 12 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 DEC PY 2013 VL 73 IS 12 SI SI BP 1605 EP 1612 DI 10.1016/j.jpdc.2013.07.016 PG 8 WC Computer Science, Theory & Methods SC Computer Science GA 239WW UT WOS:000326057700008 ER PT J AU Anzt, H Tomov, S Dongarra, J Heuveline, V AF Anzt, Hartwig Tomov, Stanimire Dongarra, Jack Heuveline, Vincent TI A block-asynchronous relaxation method for graphics processing units SO JOURNAL OF PARALLEL AND DISTRIBUTED COMPUTING LA English DT Article DE Asynchronous-relaxation; Chaotic iteration; Graphics processing units (GPUs); Jacobi method ID CONVERGENCE AB In this paper, we analyze the potential of asynchronous relaxation methods on Graphics Processing Units (GPUs). We develop asynchronous iteration algorithms in CUDA and compare them with parallel implementations of synchronous relaxation methods on CPU- or GPU-based systems. For a set of test matrices from UFMC we investigate convergence behavior, performance and tolerance to hardware failure. We observe that even for our most basic asynchronous relaxation scheme, the method can efficiently leverage the GPUs computing power and is, despite its lower convergence rate compared to the Gauss-Seidel relaxation, still able to provide solution approximations of certain accuracy in considerably shorter time than Gauss-Seidel running on CPUs- or GPU-based Jacobi. Hence, it overcompensates for the slower convergence by exploiting the scalability and the good fit of the asynchronous schemes for the highly parallel GPU architectures. Further, enhancing the most basic asynchronous approach with hybrid schemes-using multiple iterations within the "subdomain" handled by a GPU thread block-we manage to not only recover the loss of global convergence but often accelerate convergence of up to two times, while keeping the execution time of a global iteration practically the same. The combination with the advantageous properties of asynchronous iteration methods with respect to hardware failure identifies the high potential of the asynchronous methods for Exascale computing. (C) 2013 Elsevier Inc. All rights reserved. C1 [Anzt, Hartwig; Heuveline, Vincent] Karlsruhe Inst Technol, D-76021 Karlsruhe, Germany. [Tomov, Stanimire; Dongarra, Jack] Univ Tennessee Knoxville, Knoxville, TN USA. [Dongarra, Jack] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Dongarra, Jack] Univ Manchester, Manchester M13 9PL, Lancs, England. RP Anzt, H (reprint author), Karlsruhe Inst Technol, D-76021 Karlsruhe, Germany. EM hanzt@icl.utk.edu RI Dongarra, Jack/E-3987-2014 FU National Science Foundation; Department of Energy; NVIDIA; MathWorks; Karlsruhe House of Young Scientists (KHYS) FX The authors would like to thank the National Science Foundation, the Department of Energy, NVIDIA, and the MathWorks for supporting this research effort. We would also like to thank the Karlsruhe House of Young Scientists (KHYS) for supporting the research cooperation. NR 39 TC 4 Z9 4 U1 0 U2 7 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 DEC PY 2013 VL 73 IS 12 SI SI BP 1613 EP 1626 DI 10.1016/j.jpdc.2013.05.008 PG 14 WC Computer Science, Theory & Methods SC Computer Science GA 239WW UT WOS:000326057700009 ER PT J AU Cabet, C Carroll, L Wright, R AF Cabet, Celine Carroll, Laura Wright, Richard TI Low Cycle Fatigue and Creep-Fatigue Behavior of Alloy 617 at High Temperature SO JOURNAL OF PRESSURE VESSEL TECHNOLOGY-TRANSACTIONS OF THE ASME LA English DT Article ID SUPERALLOY; STEEL; TIME AB Alloy 617 is the leading candidate material for an intermediate heat exchanger (IHX) application of the very high temperature nuclear reactor (VHTR), expected to have an outlet temperature as high as 950 degrees C. Acceptance of Alloy 617 in Section III of the ASME Code for nuclear construction requires a detailed understanding of the creep-fatigue behavior. Initial creep-fatigue work on Alloy 617 suggests a more dominant role of environment with increasing temperature and/or hold times evidenced through changes in creep-fatigue crack growth mechanisms and failure life. Continuous cycle fatigue and creep-fatigue testing of Alloy 617 was conducted at 950 degrees C and 0.3% and 0.6% total strain in air to simulate damage modes expected in a VHTR application. Continuous cycle fatigue specimens exhibited transgranular cracking. Intergranular cracking was observed in the creep-fatigue specimens and the addition of a hold time at peak tensile strain degraded the cycle life. This suggests that creep-fatigue interaction occurs and that the environment may be partially responsible for accelerating failure. C1 [Cabet, Celine] CEA, Lab Etud Corros Non Aqueuse, DEN, DPC,SCCME, F-91191 Gif Sur Yvette, Paris, France. [Carroll, Laura; Wright, Richard] Idaho Natl Lab, Idaho Falls, ID 83415 USA. RP Cabet, C (reprint author), CEA, Lab Etud Corros Non Aqueuse, DEN, DPC,SCCME, Bat 458,PC 50, F-91191 Gif Sur Yvette, Paris, France. EM celine.cabet@cea.fr; Laura.Carroll@INL.gov; Richard.Wright@INL.gov FU U.S. Department of Energy Nuclear Energy FX The authors would like to acknowledge Joel Simpson, Randy Lloyd, Tammy Trowbridge, and Todd Morris for conducting the creep-fatigue testing and metallurgical work. This work was supported through the U.S. Department of Energy Nuclear Energy. NR 15 TC 2 Z9 2 U1 2 U2 33 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 DEC PY 2013 VL 135 IS 6 AR UNSP 061401 DI 10.1115/1.4025080 PG 7 WC Engineering, Mechanical SC Engineering GA 245DV UT WOS:000326441000013 ER PT J AU Babu, SS Vogel, S Garcia-Mateo, C Clausen, B Morales-Rivas, L Caballero, FG AF Babu, S. S. Vogel, S. Garcia-Mateo, C. Clausen, B. Morales-Rivas, L. Caballero, F. G. TI Microstructure evolution during tensile deformation of a nanostructured bainitic steel SO SCRIPTA MATERIALIA LA English DT Article DE Bainitic steels; TRIP effect; Neutron diffraction; Texture ID X-RAY-DIFFRACTION; ASSISTED MULTIPHASE STEELS; INDUCED PLASTICITY STEELS; SITU NEUTRON-DIFFRACTION; RETAINED AUSTENITE; TRANSFORMATION; STABILITY; PHASES AB In situ neutron diffraction was used during tensile testing at room temperature to examine the changes in the proportion and texture of both ferrite and austenite in a nanocrystalline bainitic steel transformed at two different temperatures, 200 and 300 degrees C, for different times to achieve the same phase percentages. Both samples showed an inability of austenite to transform to martensite under strain to take full advantage of the transformation-induced plasticity effect. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Babu, S. S.] Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA. [Babu, S. S.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Clausen, B.] Ohio State Univ, Columbus, OH 43221 USA. [Vogel, S.] Los Alamos Natl Lab, Lujan Ctr LANSCE LC, Los Alamos, NM 87545 USA. [Garcia-Mateo, C.; Morales-Rivas, L.; Caballero, F. G.] Ctr Nacl Invest Met CENIM CSIC, Dept Met Phys, E-28040 Madrid, Spain. RP Caballero, FG (reprint author), Ctr Nacl Invest Met CENIM CSIC, Dept Met Phys, 10 Avda Gregorio Amo 8, E-28040 Madrid, Spain. EM fgc@cenim.csic.es RI CABALLERO, FRANCISCA/A-4292-2008; Garcia-Mateo, Carlos/A-7752-2008; Clausen, Bjorn/B-3618-2015; Babu, Sudarsanam/D-1694-2010; OI Garcia-Mateo, Carlos/0000-0002-4773-5077; Clausen, Bjorn/0000-0003-3906-846X; Babu, Sudarsanam/0000-0002-3531-2579; Caballero, Francisca/0000-0002-5548-7659; Vogel, Sven C./0000-0003-2049-0361 FU Spanish Ministry of Science and Innovation [MAT2010-15330] FX The authors gratefully acknowledge the support of the Spanish Ministry of Science and Innovation for funding this research under the contract MAT2010-15330, respectively. L.M.-R. also acknowledges the Spanish Ministry of Science and Innovation for financial support in the form of a PhD research grant (FPI). NR 25 TC 16 Z9 16 U1 2 U2 30 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6462 J9 SCRIPTA MATER JI Scr. Mater. PD DEC PY 2013 VL 69 IS 11-12 BP 777 EP 780 DI 10.1016/j.scriptamat.2013.08.026 PG 4 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA 244UF UT WOS:000326415000003 ER PT J AU Yamamoto, Y Muralidharan, G Brady, MP AF Yamamoto, Yukinori Muralidharan, Govindarajan Brady, Michael P. TI Development of L1(2)-ordered Ni-3(Al,Ti)-strengthened alumina-forming austenitic stainless steel alloys SO SCRIPTA MATERIALIA LA English DT Article DE Austenitic steels; Creep; Oxidation; Alumina; Intermetallic compounds ID CREEP-RESISTANT; BEHAVIOR; TEMPERATURE; SUPERALLOY; ADDITIONS; PHASE AB The stability of coherent L12-ordered Ni-3(Al,Ti) intermetallic precipitates was studied in Fe-14Cr-32Ni-3Nb-(3-4)Al-(1-3)Ti (wt.%) based alumina-founing austenitic stainless alloys. Computational thermodynamics predicted the formation of multi-intermetallic phases, including L12 and beta-NiAl (B2), in an austenite matrix below similar to 900 degrees C. Microstructure characterization revealed a significant stabilization of the L1(2) phase by Zr addition, with the amount of L12 increasing with increasing Ti addition. However, the Ti addition also degraded the oxidation resistance. Further additions of C and B successfully improved both creep and oxidation properties. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved. C1 [Yamamoto, Yukinori; Muralidharan, Govindarajan; Brady, Michael P.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Yamamoto, Y (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM yamamotoy@ornl.gov RI Brady, Michael/A-8122-2008; Muralidharan, Govindarajan/J-6155-2015 OI Brady, Michael/0000-0003-1338-4747; FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Industrial Technologies Program (currently the Advanced Manufacturing Office); U.S. Department of Defense, Defense Advanced Research Projects Agency (DARPA) [DE-AC05-000R22725]; UT-Battelle, LLC FX Research sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Industrial Technologies Program (currently the Advanced Manufacturing Office), and the U.S. Department of Defense, Defense Advanced Research Projects Agency (DARPA), under contract DE-AC05-000R22725 with UT-Battelle, LLC. ORNL's Shared Research Equipment (ShaRE) User Program, the Office of Basic Energy Sciences, the U.S. Department of Energy, is also acknowledged. NR 21 TC 19 Z9 20 U1 1 U2 25 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1359-6462 J9 SCRIPTA MATER JI Scr. Mater. PD DEC PY 2013 VL 69 IS 11-12 BP 816 EP 819 DI 10.1016/j.scriptamat.2013.09.005 PG 4 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Science & Technology - Other Topics; Materials Science; Metallurgy & Metallurgical Engineering GA 244UF UT WOS:000326415000013 ER PT J AU Karwat, DMA Wagnon, SW Wooldridge, MS Westbrook, CK AF Karwat, Darshan M. A. Wagnon, Scott W. Wooldridge, Margaret S. Westbrook, Charles K. TI Low-temperature speciation and chemical kinetic studies of n-heptane SO COMBUSTION AND FLAME LA English DT Article DE n-Heptane; Ignition delay; Chemical kinetics; Speciation; Rapid compression facility ID RAPID COMPRESSION FACILITY; PRESSURE RATE RULES; SHOCK-TUBE; ISOOCTANE IGNITION; ELEMENTARY REACTIONS; REACTION-MECHANISM; TIME-HISTORIES; AUTO-IGNITION; OXIDATION; COMBUSTION AB Although there have been many ignition studies of n-heptane-a primary reference fuel-few studies have provided detailed insights into the low-temperature chemistry of n-heptane through direct measurements of intermediate species formed during ignition. Such measurements provide understanding of reaction pathways that form toxic air pollutants and greenhouse gas emissions while also providing key metrics essential to the development of chemical kinetic mechanisms. This paper presents new ignition and speciation data taken at high pressure (9 atm), low temperatures (660-710 K), and a dilution of inert gases-to-molecular oxygen of 5.64 (mole basis). The detailed time-histories of 17 species, including large alkenes, aldehydes, carbon monoxide, and n-heptane were quantified using gas chromatography. A detailed chemical kinetic mechanism developed previously for oxidation of n-heptane reproduced experimentally observed ignition delay times reasonably well, but predicted levels of some important intermediate chemical species that were significantly different from measured values. Results from recent theoretical studies of low temperature hydrocarbon oxidation reaction rates were used to upgrade the chemical kinetic mechanism for n-heptane, leading to much better agreement between experimental and computed intermediate species concentrations. The implications of these results to many other hydrocarbon fuel oxidation mechanisms in the literature are discussed. (C) 2013 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Karwat, Darshan M. A.; Wagnon, Scott W.; Wooldridge, Margaret S.] Univ Michigan, Dept Mech Engn, Ann Arbor, MI 48109 USA. [Wooldridge, Margaret S.] Univ Michigan, Dept Aerosp Engn, Ann Arbor, MI 48109 USA. [Westbrook, Charles K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Karwat, DMA (reprint author), Univ Michigan, Dept Mech Engn, 2350 Hayward St, Ann Arbor, MI 48109 USA. EM dippind@umich.edu OI Wagnon, Scott/0000-0003-2172-5230 FU US Department of Energy Basic Energy Sciences; US Department of Energy via the University of Michigan Consortium on Efficient and Clean High-Pressure, Lean Burn (HPLB) Engines; Michigan Memorial Phoenix Energy Institute; Graham Environmental Sustainability Institute; US Department of Energy, Office of Vehicle Technologies; Office of Basic Energy Sciences; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors would like to thank the US Department of Energy Basic Energy Sciences, the US Department of Energy via the University of Michigan Consortium on Efficient and Clean High-Pressure, Lean Burn (HPLB) Engines, the Michigan Memorial Phoenix Energy Institute and the Graham Environmental Sustainability Institute for their financial support. The computational portion of this work was supported by the US Department of Energy, Office of Vehicle Technologies and the Office of Basic Energy Sciences and was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. The authors would like to thank Dr. Stephanie Villano and Professor Anthony Dean of the Colorado School of Mines and Dr. William Pitz and Dr. Marco Mehl from LLNL for their insights into low-temperature chemistry. We would also like to thank Dr. Henry Curran, Dr. Darren Healy, Dr. John Griffiths, Dr. Guillaume Vanhove, and Dr. Rodolfo Minetti for sharing their experimental data. NR 57 TC 17 Z9 18 U1 2 U2 41 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 DEC PY 2013 VL 160 IS 12 BP 2693 EP 2706 DI 10.1016/j.combustflame.2013.06.029 PG 14 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA 239YK UT WOS:000326061700006 ER PT J AU Sarathy, SM Park, S Weber, BW Wang, WJ Veloo, PS Davis, AC Togbe, C Westbrook, CK Park, O Dayma, G Luo, ZY Oehlschlaeger, MA Egolfopoulos, FN Lu, TF Pitz, WJ Sung, CJ Dagaut, P AF Sarathy, S. Mani Park, Sungwoo Weber, Bryan W. Wang, Weijing Veloo, Peter S. Davis, Alexander C. Togbe, Casimir Westbrook, Charles K. Park, Okjoo Dayma, Guillaume Luo, Zhaoyu Oehlschlaeger, Matthew A. Egolfopoulos, Fokion N. Lu, Tianfeng Pitz, William J. Sung, Chih-Jen Dagaut, Philippe TI A comprehensive experimental and modeling study of iso-pentanol combustion SO COMBUSTION AND FLAME LA English DT Article DE Combustion chemistry; Chemical kinetic modeling; Shock tube; Rapid compression machine; Jet stirred reactor; Mechanism reduction ID RAPID COMPRESSION MACHINE; 7.6 MU-M; GAS-PHASE; REACTION-MECHANISM; CHEMICAL-KINETICS; METHYL BUTANOATE; OXIDATION; EXTINCTION; FLAMES; HYDROCARBONS AB Biofuels are considered as potentially attractive alternative fuels that can reduce greenhouse gas and pollutant emissions. iso-Pentanol is one of several next-generation biofuels that can be used as an alternative fuel in combustion engines. In the present study, new experimental data for iso-pentanol in shock tube, rapid compression machine, jet stirred reactor, and counterflow diffusion flame are presented. Shock tube ignition delay times were measured for iso-pentanol/air mixtures at three equivalence ratios, temperatures ranging from 819 to 1252 K, and at nominal pressures near 40 and 60 bar. Jet stirred reactor experiments are reported at 5 atm and five equivalence ratios. Rapid compression machine ignition delay data was obtained near 40 bar, for three equivalence ratios, and temperatures below 800 K. Laminar flame speed data and non-premixed extinction strain rates were obtained using the counterflow configuration. A detailed chemical kinetic model for iso-pentanol oxidation was developed including high- and low-temperature chemistry for a better understanding of the combustion characteristics of higher alcohols. First, bond dissociation energies were calculated using ab initio methods, and the proposed rate constants were based on a previously presented model for butanol isomers and n-pentanol. The model was validated against new and existing experimental data at pressures of 1-60 atm, temperatures of 6501500 K, equivalence ratios of 0.25-4.0, and covering both premixed and non-premixed environments. The method of direct relation graph (DRG) with expert knowledge (DRGX) was employed to eliminate unimportant species and reactions in the detailed mechanism, and the resulting skeletal mechanism was used to predict non-premixed flames. In addition, reaction path and temperature A-factor sensitivity analyses were conducted for identifying key reactions at various combustion conditions. (C) 2013 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Sarathy, S. Mani; Park, Sungwoo; Davis, Alexander C.] King Abdullah Univ Sci & Technol, Clean Combust Res Ctr, Thuwal 239556900, Saudi Arabia. [Weber, Bryan W.; Luo, Zhaoyu; Lu, Tianfeng; Sung, Chih-Jen] Univ Connecticut, Dept Mech Engn, Storrs, CT USA. [Wang, Weijing; Oehlschlaeger, Matthew A.] Rensselaer Polytech Inst, Troy, NY USA. [Veloo, Peter S.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA. [Dagaut, Philippe] CNRS INSIS, Orleans 2, France. [Westbrook, Charles K.; Pitz, William J.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Park, Okjoo; Egolfopoulos, Fokion N.] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA. RP Sarathy, SM (reprint author), King Abdullah Univ Sci & Technol, Clean Combust Res Ctr, Thuwal 239556900, Saudi Arabia. EM mani.sarathy@kaustedu.sa RI Dagaut, Philippe/C-1709-2008; Veloo, Peter/G-1196-2010; Lu, Tianfeng/D-7455-2014; Luo, Zhaoyu/P-2175-2014; Sarathy, S. Mani/M-5639-2015; Weber, Bryan/C-1493-2011; OI Dagaut, Philippe/0000-0003-4825-3288; Veloo, Peter/0000-0003-1135-4018; Lu, Tianfeng/0000-0001-7536-1976; Sarathy, S. Mani/0000-0002-3975-6206; Weber, Bryan/0000-0003-0815-9270; Park, Sungwoo/0000-0002-2800-1908; Egolfopoulos, Fokion/0000-0002-7115-5304; Dayma, Guillaume/0000-0003-2761-657X FU Clean Combustion Research Center; European Research Council under the European Community [291049-2G-CSafe]; US National Science Foundation [CBET-1032453]; US Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; US Department of Energy, Office of Vehicle Technologies; U.S. Department of Energy [DE-SC0008622]; Combustion Energy Frontier Research Center, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001198] FX We are grateful to the authors of [10], Taku Tsujimura, Marco Mehl, Henry Curran, and Nils Hansen for engaging in valuable scientific discussions. The KAUST authors acknowledge funding support from the Clean Combustion Research Center (Director Suk Ho Chung). At CNRS, the research leading to these results has received funding from the European Research Council under the European Community's Seventh Framework Programme (FP7/2007-2013)/ERC Grant Agreement No. 291049-2G-CSafe. The work at Rensselaer Polytechnic Institute was supported by the US National Science Foundation under Grant CBET-1032453. The LLNL work was performed under the auspices of the US Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and was supported by the US Department of Energy, Office of Vehicle Technologies. The work by Z. Luo and T. Lu was supported by the U.S. Department of Energy under Grant DE-SC0008622. The material from C.-J. Sung and B.W. Weber is based upon work supported as part of the Combustion Energy Frontier Research Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0001198. NR 57 TC 33 Z9 33 U1 10 U2 80 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 DEC PY 2013 VL 160 IS 12 BP 2712 EP 2728 DI 10.1016/j.combustflame.2013.06.022 PG 17 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA 239YK UT WOS:000326061700008 ER PT J AU Knudsen, E Kolla, H Hawkes, ER Pitsch, H AF Knudsen, Edward Kolla, Hemanth Hawkes, Evatt R. Pitsch, Heinz TI LES of a premixed jet flame DNS using a strained flamelet model SO COMBUSTION AND FLAME LA English DT Article DE Premixed combustion; Flamelet modeling; Strain and stretch; Large eddy simulation; Direct numerical simulation ID LARGE-EDDY SIMULATION; LEVEL SET FORMULATION; METHANE-AIR FLAMES; TURBULENT COMBUSTION; NUMERICAL-SIMULATION; VARIABLE APPROACH; FLOWS; CHEMISTRY; MANIFOLDS; SCALAR AB Turbulent premixed flames in the thin and broken reaction zones regimes are difficult to model with Large Eddy Simulation (LES) because turbulence strongly perturbs subfilter scale flame structures. This study addresses the difficulty by proposing a strained flamelet model for LES of high Karlovitz number flames. The proposed model extends a previously developed premixed flamelet approach to account for turbulence's perturbation of subfilter premixed flame structures. The model describes combustion processes by solving strained premixed fiamelets, tabulating the results in terms of a progress variable and a hydrogen radical, and invoking a presumed PDF framework to account for subfilter physics. The model is validated using two dimensional laminar flame studies, and is then tested by performing an LES of a premixed slot-jet direct numerical simulation (DNS). In the premixed regime diagram this slot-jet is found at the edge of the broken reaction zones regime. Comparisons of the DNS, the strained flamelet model LES, and an unstrained flamelet model LES confirm that turbulence perturbs flame structure to leading order effect, and that the use of an unstrained flamelet LES model under-predicts flame height. It is shown that the strained flamelet model captures the physics characterizing interactions of mixing and chemistry in highly turbulent regimes. (C) 2013 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Knudsen, Edward] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA. [Kolla, Hemanth] Sandia Natl Labs, Livermore, CA 94551 USA. [Hawkes, Evatt R.] Univ New S Wales, Fac Engn, Sydney, NSW 2052, Australia. [Pitsch, Heinz] Inst Combust Technol, D-52056 Aachen, Germany. RP Knudsen, E (reprint author), Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA. EM ewk@stanford.edu RI Pitsch, Heinz/E-1082-2014; Hawkes, Evatt/C-5307-2012 OI Pitsch, Heinz/0000-0001-5656-0961; Hawkes, Evatt/0000-0003-0539-7951 FU United States Air Force Office of Scientific Research (AFOSR); National Aeronautics and Space Administration (NASA); Australian Research Council; Office of Science of the DOE [DEAC05-00OR22725] FX Support from the United States Air Force Office of Scientific Research (AFOSR), and from the National Aeronautics and Space Administration (NASA) is gratefully acknowledged. E.R. Hawkes is supported by the Australian Research Council. The DNS data were generated using resources of the National Center for Computational Sciences at Oak Ridge National Laboratory (NCCS/ORNL), which is supported by the Office of Science of the DOE under Contract No. DEAC05-00OR22725. NR 38 TC 17 Z9 18 U1 1 U2 45 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 DEC PY 2013 VL 160 IS 12 BP 2911 EP 2927 DI 10.1016/j.combustflame.2013.06.033 PG 17 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA 239YK UT WOS:000326061700023 ER PT J AU Ditch, BD de Ris, JL Blanchat, TK Chaos, M Bill, RG Dorofeev, SB AF Ditch, Benjamin D. de Ris, John L. Blanchat, Thomas K. Chaos, Marcos Bill, Robert G., Jr. Dorofeev, Sergey B. TI Pool fires - An empirical correlation SO COMBUSTION AND FLAME LA English DT Article DE Pool fire; Burning rate; Correlation; Alcohols; Hydrocarbons; Fuel mixtures ID DIFFUSION FLAMES; COMBUSTION CHARACTERISTICS; TENDENCY; LIQUIDS; FUELS AB This study presents the experimental procedure and results of highly controlled pool fire tests, in a quiescent environment, designed to accurately measure the fuel burning rate and, consequently for sufficiently large pools, the thermal radiation flux back to the fuel surface. Steps were taken to minimize the effects of in-depth absorption of flame radiation, circulation within the liquid, and changes in fuel composition due to distillation of more volatile fuel components. With these precautions, focus is placed on gas phase phenomena controlling the heat release rate per unit pool area. The primary variables considered are: pool diameter, heat of gasification, flame sootiness as characterized by the inverse of the fuel smoke-point flame height, and, to a lesser extent, absorption of flame radiation by the fuel vapors just above the liquid surface. Results reported herein agree well with literature values for experiments conducted under similarly controlled conditions. A simple empirical formula is developed based primarily on heat of gasification and smoke point and is shown to correlate the mass burning rate within 9%, on average, of the experimental data. (C) 2013 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Ditch, Benjamin D.; de Ris, John L.; Chaos, Marcos; Bill, Robert G., Jr.; Dorofeev, Sergey B.] FM Global, Div Res, Norwood, MA 02062 USA. [Blanchat, Thomas K.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Chaos, M (reprint author), FM Global Engn & Res, Fire Hazards & Protect Area, Fire & Explos Dynam Grp, 1151 Boston Providence Turnpike,POB 9102, Norwood, MA 02062 USA. EM marcos.chaos@fmglobal.com FU FM Global; Sandia National Labs FX The authors foremost acknowledge the financial support and resources provided by FM Global and Sandia National Labs during this joint research project. The authors deeply appreciate the support and guidance of Dr. Lou Gritzo of FM Global and Dr. Sheldon Tieszen of Sandia. NR 70 TC 14 Z9 15 U1 2 U2 29 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 DEC PY 2013 VL 160 IS 12 BP 2964 EP 2974 DI 10.1016/j.combustflame.2013.06.020 PG 11 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA 239YK UT WOS:000326061700027 ER PT J AU Stodolna, J Gainsforth, Z Leroux, H Butterworth, AL Tyliszczak, T Jacob, D Westphal, AJ AF Stodolna, Julien Gainsforth, Zack Leroux, Hugues Butterworth, Anna L. Tyliszczak, Tolek Jacob, Damien Westphal, Andrew J. TI Iron valence state of fine-grained material from the Jupiter family comet 81P/Wild 2-A coordinated TEM/STEM EDS/STXM study SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article ID X-RAY-MICROANALYSIS; INTERPLANETARY DUST; OXIDATION-STATE; CARBONACEOUS CHONDRITE; HYPERVELOCITY CAPTURE; AEROGEL COLLECTORS; STARDUST PARTICLES; OXYGEN FUGACITY; SILICA AEROGEL; MELTED GRAINS AB The oxidation state of transition metal elements is an indicator of the environmental conditions during formation and history of extraterrestrial materials. We studied the iron valence state of fine-grained material from a bulbous track extracted from the Stardust comctary collector. It likely originated from primitive material of the comet Wild 2. We used synchrotron-based Scanning Transmission X-ray Microscopy (STXM) to collect Fe L-3-XANES spectra at a spatial resolution of about 20 nm. Maps of Fe valence state were combined with the elemental maps recorded by energy dispersive X-ray spectroscopy (EDS) with a transmission electron microscope (TEM), on the same areas and with a comparable electron probe size (520 nm). As for most Stardust fine-grained material, the samples are severely damaged by the hypervelocity impact in the aerogel collector blocks. They show of a wide range of oxidation state at a micrometer scale, from Fe metal to Fe3+. This heterogeneity of oxidation state can be due to the extreme conditions of the collection. Two major parameters can favor changes in redox state. The first is the high temperature regime, known to be highly heterogeneous and to have locally reached extreme values (up to 2000 K). The second is the local chemical environment. It may contain elements that could favor a reduction or oxidation reaction within the flash-heated Wild 2 fragments. Comparison of maps by STXM and EDS shows evidence for several correlation trends between element concentrations and the iron valence state. These observations, together with the study of a melted rim of a larger particle, suggest that the redox state was not completely redistributed within the impact melts. These local signatures are compatible with precursors that could have been close to primitive matrix material of chondrites or to chondritic interplanetary dust particles. On average, the fine-grained material from Wild 2 displays a molar fraction (Fe-oxide(2+) + Fe-oxide(3+))/(total Fe) equal to 0.80 +/- 0.10. It appears more oxidized than the average value measured for the comet, when done on larger particles (Westphal et al., 2009). This fine-grained material from Wild 2 does not seem to have sampled reducing environments in the solar nebulae in contrast with the larger particles of Wild 2. This observation confirms the high degree of diversity of materials in Wild 2 and is in good agreement with the dual distribution of high temperature minerals and matrices in carbonaceous chondrites. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Stodolna, Julien; Gainsforth, Zack; Butterworth, Anna L.; Westphal, Andrew J.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Leroux, Hugues; Jacob, Damien] Univ Lille 1, Unite Mat & Transformat, F-59655 Villeneuve Dascq, France. [Leroux, Hugues; Jacob, Damien] CNRS, UMR 8207, F-59655 Villeneuve Dascq, France. [Tyliszczak, Tolek] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. RP Stodolna, J (reprint author), Univ Calif Berkeley, Space Sci Lab, 7 Gauss Way, Berkeley, CA 94720 USA. EM julien.stodolna@gmail.com RI Foundry, Molecular/G-9968-2014 FU NASA [NNX11AF12G]; Office of Science, Office of Basic Energy Sciences, U. S. Department of Energy [DEAC02-05CH11231]; Centre National d'Etudes Spatiales (CNES) FX The authors thank Mathieu Roskosz for providing the glass standards used in that study; Graciela Matrajt and Don Brownlee for the track 80 samples preparation. This work was supported by NASA Grant NNX11AF12G. The operations of the Advanced Light Source and National Center for Electron Microscopy at Lawrence Berkeley National Laboratory are supported by the Director, Office of Science, Office of Basic Energy Sciences, U. S. Department of Energy under contract number DEAC02-05CH11231. The authors also thank support by Centre National d'Etudes Spatiales (CNES) and the electron microscope facility by European FEDER and region Nord-Pas-de-Calais. NR 94 TC 8 Z9 8 U1 0 U2 51 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD DEC 1 PY 2013 VL 122 BP 1 EP 16 DI 10.1016/j.gca.2013.08.006 PG 16 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 242UY UT WOS:000326269800001 ER PT J AU Bhattacharyya, A Stavitski, E Dvorak, J Martinez, CE AF Bhattacharyya, Amrita Stavitski, Eli Dvorak, Joseph Martinez, Carmen Enid TI Redox interactions between Fe and cysteine: Spectroscopic studies and multiplet calculations SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article ID RAY-ABSORPTION SPECTROSCOPY; DIFFERENTIAL ORBITAL COVALENCY; REDUCTIVE DISSOLUTION; ELECTRONIC-STRUCTURE; STABILITY-CONSTANTS; ACTIVE-SITE; SIDE-CHAINS; IRON; IRON(III); COMPLEXES AB The biogeochemical cycle of Fe is intricately linked with that of organic matter. Cysteine represents an organic molecule with functionalities (O, S, N functional groups) and a C backbone that may mimic the functional groups present in organic matter from terrestrial and aquatic environments. In the present study we explore the redox speciation and coordination environment of Fe and the roles of the various ligand atoms of cysteine (C, N, S) in iron-organic redox coupling and transformations. The changes in oxidation state of Fe, C, N, and S in laboratory-synthesized Fe(II)-cysteine (synthesized from ferrous sulfate) and Fe(III)-cysteine (synthesized from ferric nitrate) complexes are monitored as a function of time using synchrotron X-ray absorption spectroscopy (Fe L-2,L-3-edge XANES; C, N and S K-edge XANES; Fe K-edge EXAFS) and theoretical multiplet calculations using the program CTM4XAS (Charge Transfer Multiplet for X-ray Absorption Spectroscopy). CTM4XAS calculations show that 80% of the total Fe in both the Fe(II)-cysteine and the Fe(III)-cysteine complexes is present as Fe 2+ initially (t = 0), thus indicating preservation of Fe(II) in Fe(II)-cysteine and reduction of Fe(III) in Fe(III)-cysteine at initial conditions, the latter caused by an internal electron transfer reaction from S of -SH on the cysteine molecule. After 12 months, however, similar to 60% of the total Fe is present as Fe3+ in the Fe(II)-cysteine complex whereas similar to 67% of the total Fe is present as Fe2+ in the Fe(III)-cysteine complex. The fact that a larger proportion of the Fe in the Fe(III)-cysteine complex remained reduced after 12 months than that in the Fe(II)-cysteine complex suggests that the reduced Fe in Fe(III)-cysteine after 12 months is further stabilized via preferential binding with the donor atoms of cysteine. Stabilization via preferential binding is supported by a coordination environment that changed from tetrahedral Fe2+ binding to S at a distance of 2.3A at t = 0 for both Fe(II, III)-cysteine complexes, to Fe3+ in an octahedral coordination with O/N atoms at a distance of 2.05A (most prevalent in Fe(II)-cysteine) and Fe2+ in tetrahedral coordination with S/O/N atoms at an average distance of 2.15A (most prevalent in Fe(III)-cysteine) at t = 12 months. Redox changes in the -NH2 and -SH groups of cysteine accompanied the Fe redox changes thus reflecting the true potential of cysteine as a redox ligand. Our studies of the Fe(II, III)-cysteine complexes add valuable information to the existing literature on the redox chemistry of Fe-cysteine systems by shedding light on the electron exchange pathways that may occur within the complexes and by providing a detailed depiction of the iron-ligand structure and coordination. The presence and persistence of Fe(II) or Fe(III) in complexes with soluble organics have implications for Fe biological availability and Fe mobility and transport in terrestrial as well as in aquatic environments. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Bhattacharyya, Amrita; Martinez, Carmen Enid] Penn State Univ, Dept Ecosyst Sci & Management, University Pk, PA 16802 USA. [Stavitski, Eli] Canadian Light Source, Saskatoon, SK, Canada. [Dvorak, Joseph] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA. RP Martinez, CE (reprint author), Penn State Univ, Dept Ecosyst Sci & Management, 418 ASI Bldg, University Pk, PA 16802 USA. EM cem17@psu.edu FU National Science Foundation [CHE-0431328]; Department of Crop and Soil Sciences at The Pennsylvania State University; U.S. Department of Energy [DE-AC02-98CH10886] FX This research was funded by the National Science Foundation (Grant No. CHE-0431328) and by the Department of Crop and Soil Sciences at The Pennsylvania State University. Fe L-edge and C and N K-edge XANES, S K-edge XANES, and Fe K-edge EXAFS data were collected at beamlines U-4B, X-19A and X10C, respectively, of the National Synchrotron Light Source, Brookhaven National Laboratory, which is supported by the U.S. Department of Energy (DE-AC02-98CH10886). The authors also thank three anonymous reviewers for their insightful observations and suggestions. NR 51 TC 5 Z9 6 U1 1 U2 35 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD DEC 1 PY 2013 VL 122 BP 89 EP 100 DI 10.1016/j.gca.2013.08.012 PG 12 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 242UY UT WOS:000326269800006 ER PT J AU Kirk, MF Santillan, EFU Sanford, RA Altman, SJ AF Kirk, Matthew F. Santillan, Eugenio F. U. Sanford, Robert A. Altman, Susan J. TI CO2-induced shift in microbial activity affects carbon trapping and water quality in anoxic bioreactors SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article ID CO2; GROUNDWATER; KINETICS; SEQUESTRATION; DIVERSITY; COMMUNITY; DIOXIDE; AQUIFER; STORAGE; LEAKAGE AB Microbial activity is a potentially important yet poorly understood control on the fate and environmental impact of CO2 that leaks into aquifers from deep storage reservoirs. In this study we examine how variation in CO2 abundance affected competition between Fe(III) and SO2--reducers in anoxic bioreactors inoculated with a mixed-microbial community from a freshwater aquifer. We performed two sets of experiments: one with low CO2 partial pressure (similar to 0.02 atm) in the headspace of the reactors and one with high CO2 partial pressure (similar to 1 atm). A fluid residence time of 35 days was maintained in the reactors by replacing one-fifth of the aqueous volume with fresh medium every seven days. The aqueous medium was composed of groundwater amended with small amounts of acetate (250 mu M), phosphate (1 mu M), and ammonium (50 mu M) to stimulate microbial activity. Synthetic goethite (1 mmol) and SO42- (500 mu M influent concentration) were also available in each reactor to serve as electron acceptors. Results of this study show that higher CO2 abundance increased the ability of Fe(III) reducers to compete with SO42- reducers, leading to significant shifts in CO2 trapping and water quality. Mass-balance calculations and pyrosequencing results demonstrate that SO42- reducers were dominant in reactors with low CO2 content. They consumed 85% of the acetate after acetate consumption reached steady state while Fe(III) reducers consumed only 15% on average. In contrast, Fe(III) reducers were dominant during that same interval in reactors with high CO2 content, consuming at least 90% of the acetate while SO42- reducers consumed a negligible amount (< 1%). The higher rate of Fe(III) reduction in the high-CO2 bioreactors enhanced CO2 solubility trapping relative to the low-CO2 bioreactors by increasing alkalinity generation (6X). Hence, the shift in microbial activity we observed was a positive feedback on CO2 trapping. More rapid Fe(III) reduction degraded water quality, however, by leading to high Fe(II) concentration. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Kirk, Matthew F.; Altman, Susan J.] Sandia Natl Labs, Geochem Dept, Albuquerque, NM 87185 USA. [Santillan, Eugenio F. U.] Univ Texas Austin, Jackson Sch Geosci, Austin, TX 78712 USA. [Sanford, Robert A.] Univ Illinois, Dept Geol, Urbana, IL 61801 USA. RP Kirk, MF (reprint author), Kansas State Univ, Dept Geol, Manhattan, KS 66506 USA. EM matthew.f.kirk@gmail.com RI Kirk, Matthew/A-3274-2013 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001114]; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX We are extremely grateful for laboratory support from Christopher Marry, Scot Dowd, Thomas Stewart, Andrew Miller, and Ernesto Tellez, helpful comments from Qusheng Jin, and a thorough manuscript review by Amy Halloran and three anonymous reviewers. This material is based upon work supported as part of the Center for Frontiers of Subsurface Energy Security, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-SC0001114. 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 61 TC 8 Z9 8 U1 3 U2 34 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD DEC 1 PY 2013 VL 122 BP 198 EP 208 DI 10.1016/j.gca.2013.08.018 PG 11 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 242UY UT WOS:000326269800012 ER PT J AU Brown, ST Kennedy, BM DePaolo, DJ Hurwitz, S Evans, WC AF Brown, Shaun T. Kennedy, B. Mack DePaolo, Donald J. Hurwitz, Shaul Evans, William C. TI Ca, Sr, O and D isotope approach to defining the chemical evolution of hydrothermal fluids: Example from Long Valley, CA, USA SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article ID CALCITE RECRYSTALLIZATION RATES; BISHOP-TUFF; CARBONATE SEDIMENT; GEOTHERMAL SYSTEM; ROCK SYSTEMS; PORE FLUID; CALIFORNIA; CALDERA; FRACTIONATION; MOUNTAIN AB We present chemical and isotopic data for fluids, minerals and rocks from the Long Valley meteoric-hydrothermal system. The samples encompass the presumed hydrothermal upwelling zone in the west moat of the caldera, the Casa Diablo geothermal field, and a series of wells defining a nearly linear, similar to 16 km long, west-to-east trend along the likely fluid flow path. Fluid samples were analyzed for the isotopes of water, Sr, and Ca, the concentrations of major cations and anions, alkalinity, and total CO2. Water isotope data conform to trends documented in earlier studies, interpreted as indicating a single hydrothermal fluid mixing with local groundwater. Sr isotopes show subtle changes along the flow path, which requires rapid fluid flow and minimal reaction between the channelized fluids and the wallrocks. Sr and O isotopes are used to calculate fracture spacing using a dual porosity model. Calculated fracture spacing and temperature data for hydrothermal fluids indicate the system is (approximately) at steady-state. Correlated variations among total CO2, and the concentration and isotopic composition of Ca suggest progressive fluid degassing (loss of CO2), which drives calcite precipitation as the fluid flows west-to-east and cools. The shifts in Ca isotopes require that calcite precipitated at temperatures of 150-180 degrees C is fractionated by ca. -0.3 parts per thousand to -0.5 parts per thousand relative to aqueous species. Our data are the first evidence that Ca isotopes undergo kinetic fractionation at high temperatures (> 100 degrees C) and can be used to trace calcite precipitation along hydrothermal fluid flow paths. Published by Elsevier Ltd. C1 [Brown, Shaun T.; Kennedy, B. Mack; DePaolo, Donald J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Brown, Shaun T.; DePaolo, Donald J.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Hurwitz, Shaul; Evans, William C.] US Geol Survey, Menlo Pk, CA 94025 USA. RP Brown, ST (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM stbrown@lbl.gov RI Brown, Shaun/E-9398-2015 OI Brown, Shaun/0000-0002-2159-6718 FU Energy Efficiency and Renewable Energy, Office of Geothermal Technologies, of the U.S. Department of Energy [DE-AC02-05CH11231]; Berkeley/LBNL from Markus Bill, Wenbo Yang and Tom Owens FX Support for S.T.B., B.M.K and D.J.D was provided by the Director, Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy and the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Geothermal Technologies, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The U.S. Geological Survey Volcano Hazards and Geothermal Resources programs supported Shaul Hurwitz and Bill Evans. John Ferry and Larry Nickerson generously provided samples. Joe Moore provided access to the RDO-8 drill core through the EGI core repository at the University of Utah. Analytical support at Berkeley/LBNL from Markus Bill, Wenbo Yang and Tom Owens is gratefully acknowledged. Thorough reviews by Ed Tipper and two anonymous reviewers improved the manuscript. An informal review and discussions with Jim Watkins sharpened our thinking about mineral growth and associated geochemical characteristics of fluids and minerals. NR 86 TC 7 Z9 7 U1 3 U2 42 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD DEC 1 PY 2013 VL 122 BP 209 EP 225 DI 10.1016/j.gca.2013.08.011 PG 17 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 242UY UT WOS:000326269800013 ER PT J AU Estes, SL Arai, Y Becker, U Fernando, S Yuan, K Ewing, RC Zhang, JM Shibata, T Powell, BA AF Estes, Shanna L. Arai, Yuji Becker, Udo Fernando, Sandra Yuan, Ke Ewing, Rodney C. Zhang, Jiaming Shibata, Tomohiro Powell, Brian A. TI A self-consistent model describing the thermodynamics of Eu(III) adsorption onto hematite SO GEOCHIMICA ET COSMOCHIMICA ACTA LA English DT Article ID SURFACE COMPLEXATION MODEL; LANTHANIDE(III) IONS; PROTON ADSORPTION; SALT-SOLUTIONS; INNER-SPHERE; ZERO CHARGE; WATER; TEMPERATURE; SORPTION; PLUTONIUM AB The environmental fate of actinides is greatly influenced by interfacial reactions, including adsorption onto solid surfaces where the adsorption of trivalent and tetravalent actinides is generally a very strong and potentially irreversible reaction. Changes in the primary hydration sphere of the actinide during inner-sphere adsorption could greatly influence the thermodynamics of these reactions. However, few researchers have studied actinide adsorption thermodynamics. Therefore, using Eu(III) as an analog for trivalent actinides, we examined the thermodynamics of Eu(III) adsorption onto hematite, with particular emphasis on changes in the Eu(III) coordination number and the influence of temperature upon sorption. Our working hypothesis was that a decrease in hydration number upon adsorption, as indicated by a decrease in coordination number and an increase in adsorption with increasing temperature, results in energetically favorable sorption reactions, which are driven by a large, positive entropy term. To perform these studies, we applied the diffuse layer model to describe Eu(III) adsorption onto hematite at pH values ranging from similar to 3 to 7 and at 15, 25, 35, and 50 degrees C. Additionally, we characterized the Eu(III)hematite surface complex and changes in the Eu(III) primary hydration sphere using extended X-ray absorption fine structure spectroscopy (EXAFS) and computational modeling. High-resolution transmission electron microscopy (HRTEM) was used to identify possible europium surface precipitates or morphological changes in the hematite. The data indicate that the adsorption reaction (1) is endothermic, (2) proceeds with a decrease in the Eu(III) coordination number, and (3) results in the formation of a bidentate mononuclear surface complex, (equivalent to FeO)(2)Eu+. The enthalpy and entropy values for the formation of this surface complex, which were estimated using a van't Hoff plot, were 131 +/- 8 kJ mol(-1) and 439 +/- 26 J K-1 mol(-1), respectively, indicating that adsorption of Eu(III) onto hematite is entropically driven. Additionally, we suggest that the decrease in Eu(III) coordination number and the large entropy term are due to the loss of coordinating water molecules from the Eu(III) hydration sphere. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Estes, Shanna L.; Powell, Brian A.] Clemson Univ, Anderson, SC 29625 USA. [Arai, Yuji] Clemson Univ, Sch Agr Forest & Environm Sci, Clemson, SC 29634 USA. [Becker, Udo; Fernando, Sandra; Yuan, Ke; Ewing, Rodney C.; Zhang, Jiaming] Univ Michigan, Ann Arbor, MI 48109 USA. [Shibata, Tomohiro] IIT, Dept Phys, Chicago, IL 60616 USA. [Shibata, Tomohiro] Argonne Natl Lab, Adv Photon Source, MRCAT, Argonne, IL 60439 USA. RP Estes, SL (reprint author), Clemson Univ, 342 Comp Court, Anderson, SC 29625 USA. EM sestes@clemson.edu; bpowell@clemson.edu RI ID, MRCAT/G-7586-2011; Powell, Brian /C-7640-2011; Estes, Shanna/M-2834-2013; Becker, Udo/F-7339-2011 OI Powell, Brian /0000-0003-0423-0180; Estes, Shanna/0000-0002-5210-3365; Becker, Udo/0000-0002-1550-0484 FU Subsurface Biogeochemical Research Program of the U.S. Department of Energy's Office of Biological and Environmental Research [DE-SC0004883]; US Department of Energy; MRCAT member institutions FX The authors thank two anonymous reviewers and GCA associate editor Dan Giammar for their valuable comments which helped advance the quality of this manuscript. The authors also thank L. Rao, G. Tian, and coworkers for TRLFS analyses and helpful conversations. This work was supported by the Subsurface Biogeochemical Research Program of the U.S. Department of Energy's Office of Biological and Environmental Research under project number DE-SC0004883. MRCAT operations are supported by the US Department of Energy and the MRCAT member institutions. NR 81 TC 15 Z9 15 U1 7 U2 74 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0016-7037 EI 1872-9533 J9 GEOCHIM COSMOCHIM AC JI Geochim. Cosmochim. Acta PD DEC 1 PY 2013 VL 122 BP 430 EP 447 DI 10.1016/j.gca.2013.08.023 PG 18 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA 242UY UT WOS:000326269800024 ER PT J AU Shyam, A Jha, SK Caton, MJ AF Shyam, Amit Jha, Sushant K. Caton, Michael J. TI Preface to special issue on fatigue and microstructure Preface SO INTERNATIONAL JOURNAL OF FATIGUE LA English DT Editorial Material C1 [Shyam, Amit] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Jha, Sushant K.] Universal Technol Corp, Dayton, OH USA. [Jha, Sushant K.] Air Force Res Lab, Dayton, OH USA. [Caton, Michael J.] Air Force Res Lab, Wright Patterson Afb, OH USA. RP Shyam, A (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. NR 0 TC 0 Z9 0 U1 0 U2 2 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-1123 EI 1879-3452 J9 INT J FATIGUE JI Int. J. Fatigue PD DEC PY 2013 VL 57 SI SI BP 1 EP 1 DI 10.1016/j.ijfatigue.2013.06.008 PG 1 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA 243LE UT WOS:000326317100001 ER PT J AU Phillips, PJ Unocic, RR Mills, MJ AF Phillips, P. J. Unocic, R. R. Mills, M. J. TI Low cycle fatigue of a polycrystalline Ni-based superalloy: Deformation substructure analysis SO INTERNATIONAL JOURNAL OF FATIGUE LA English DT Article; Proceedings Paper CT Symposium on Fatique and Microstructure - a Symposium on Recent Advances held in Conjunction with the Materials Science and Technology Meeting CY OCT, 2011 CL Columbus, OH DE Fatigue; Ni-based superalloys; Deformation substructure; STEM ID HIGH-TEMPERATURE; ROOM-TEMPERATURE; NIMONIC 80A; BEHAVIOR; MECHANISMS; SIMULATIONS AB The deformation behavior of the polycrystalline superalloy R104 has been characterized via scanning transmission electron microscopy (STEM). Specimens tested under low cycle fatigue (LCF) conditions were examined based on testing temperature, total strain range, and/or cycle number. Extensive electron microscopy characterization has revealed non-planar deformation to be a dominant mode in polycrystalline R104, resulting from ample cross-slipping processes between {1 1 1} and {1 0 0} planes. Somewhat unexpectedly, this mechanism appears at both low and high temperatures, although the macroscopic material response is quite different. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Phillips, P. J.] Univ Illinois, Dept Phys, Chicago, IL 60607 USA. [Unocic, R. R.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Mills, M. J.] Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA. RP Phillips, PJ (reprint author), Univ Illinois, Dept Phys, Chicago, IL 60607 USA. EM pjphil@uic.edu NR 29 TC 2 Z9 2 U1 3 U2 33 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-1123 EI 1879-3452 J9 INT J FATIGUE JI Int. J. Fatigue PD DEC PY 2013 VL 57 SI SI BP 50 EP 57 DI 10.1016/j.ijfatigue.2012.11.008 PG 8 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA 243LE UT WOS:000326317100006 ER PT J AU Williams, JJ Yazzie, KE Padilla, E Chawla, N Xiao, X De Carlo, F AF Williams, J. J. Yazzie, K. E. Padilla, E. Chawla, N. Xiao, X. De Carlo, F. TI Understanding fatigue crack growth in aluminum alloys by in situ X-ray synchrotron tomography SO INTERNATIONAL JOURNAL OF FATIGUE LA English DT Article; Proceedings Paper CT Symposium on Fatique and Microstructure - a Symposium on Recent Advances held in Conjunction with the Materials Science and Technology Meeting CY OCT, 2011 CL Columbus, OH DE Fatigue striation; X-ray tomography; Fatigue crack growth; Aluminum alloy ID METAL-MATRIX COMPOSITES; 3-DIMENSIONAL CHARACTERIZATION; MICROSTRUCTURE VISUALIZATION; MODEL; COALESCENCE; POROSITY; MICROTOMOGRAPHY; HOLOTOMOGRAPHY; DEFORMATION; NUCLEATION AB In situ 3D X-ray synchrotron tomography of fatigue crack growth was conducted in a 7075-T6 aluminum alloy. Local measurements of da/dN were possible with the 3D data sets obtained from tomography. In situ measurements of crack opening displacement (COD) were obtained, illustrating the possibilities for quantifying fatigue crack closure. Quantitative microstructural analysis enabled an assessment of the role of brittle inclusions on fatigue crack propagation. A significant increase in preferential crack growth through the inclusions was observed. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Williams, J. J.; Yazzie, K. E.; Padilla, E.; Chawla, N.] Arizona State Univ, Sch Engn Matter Transport & Energy, Tempe, AZ 85287 USA. [Xiao, X.; De Carlo, F.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. RP Chawla, N (reprint author), Arizona State Univ, Sch Engn Matter Transport & Energy, Tempe, AZ 85287 USA. EM nchawla@asu.edu RI Chawla, Nikhilesh/A-3433-2008 OI Chawla, Nikhilesh/0000-0002-4478-8552 NR 30 TC 12 Z9 13 U1 3 U2 37 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-1123 EI 1879-3452 J9 INT J FATIGUE JI Int. J. Fatigue PD DEC PY 2013 VL 57 SI SI BP 79 EP 85 DI 10.1016/j.ijfatigue.2012.06.009 PG 7 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA 243LE UT WOS:000326317100009 ER PT J AU Carroll, JD Abuzaid, W Lambros, J Sehitoglu, H AF Carroll, Jay D. Abuzaid, Wael Lambros, John Sehitoglu, Huseyin TI High resolution digital image correlation measurements of strain accumulation in fatigue crack growth SO INTERNATIONAL JOURNAL OF FATIGUE LA English DT Article; Proceedings Paper CT Symposium on Fatique and Microstructure - a Symposium on Recent Advances held in Conjunction with the Materials Science and Technology Meeting CY OCT, 2011 CL Columbus, OH DE Microstructure; Strain; Digital image correlation; Fatigue crack propagation; Plasticity ID X-RAY TOMOGRAPHY; METALLIC MATERIALS; SLIP PROCESSES; FCC METALS; TIP; PROPAGATION; ALLOYS; DISTRIBUTIONS; DEFORMATION; DIFFRACTION AB Microstructure plays a key role in fatigue crack initiation and growth. Consequently, measurements of strain at the microstructural level are crucial to understanding fatigue crack behavior. The few studies that provide such measurements have relatively limited resolution or areas of observation. This paper provides quantitative, full-field measurements of plastic strain near a growing fatigue crack in Hastelloy X, a nickel-based superalloy. Unprecedented spatial resolution for the area covered was obtained through a novel experimental technique based on digital image correlation (DIC). These high resolution strain measurements were linked to electron backscatter diffraction (EBSD) measurements of grain structure (both grain shape and orientation). Accumulated plastic strain fields associated with fatigue crack growth exhibited inhomogeneities at two length scales. At the macroscale, the plastic wake contained high strain regions in the form of asymmetric lobes associated with past crack tip plastic zones. At high magnification, high resolution DIC measurements revealed inhomogeneities at, and below, the grain scale. Effective strain not only varied from grain to grain, but also within individual grains. Furthermore, strain localizations were observed in slip bands within grains and on twin and grain boundaries. A better understanding of these multiscale heterogeneities could help explain variations in fatigue crack growth rate and crack path and could improve the understanding of fatigue crack closure and fracture in ductile metals. (C) 2012 Elsevier Ltd. All rights reserved. C1 [Carroll, Jay D.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Abuzaid, Wael; Lambros, John; Sehitoglu, Huseyin] Univ Illinois, Urbana, IL 61801 USA. RP Lambros, J (reprint author), Univ Illinois, 306 Talbot Lab,104 S Wright St, Urbana, IL 61801 USA. EM lambros@illinois.edu RI Carroll, Jay/K-2720-2012 OI Carroll, Jay/0000-0002-5818-4709 NR 55 TC 29 Z9 29 U1 6 U2 76 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0142-1123 EI 1879-3452 J9 INT J FATIGUE JI Int. J. Fatigue PD DEC PY 2013 VL 57 SI SI BP 140 EP 150 DI 10.1016/j.ijfatigue.2012.06.010 PG 11 WC Engineering, Mechanical; Materials Science, Multidisciplinary SC Engineering; Materials Science GA 243LE UT WOS:000326317100016 ER PT J AU Min, MS Fischer, P AF Min, Misun Fischer, Paul TI An Efficient High-Order Time Integration Method for Spectral-Element Discontinuous Galerkin Simulations in Electromagnetics SO JOURNAL OF SCIENTIFIC COMPUTING LA English DT Article DE Exponential time integration; Spectral-element discontinuous Galerkin method; Krylov approximation; Arnoldi process; Matrix exponential ID KRYLOV SUBSPACE APPROXIMATIONS; MATRIX EXPONENTIAL OPERATOR; SYMPLECTIC INTEGRATION; MAXWELL EQUATIONS AB We investigate efficient algorithms and a practical implementation of an explicit-type high-order timestepping method based on Krylov subspace approximations, for possible application to large-scale engineering problems in electromagnetics. We consider a semi-discrete form of the Maxwell's equations resulting from a high-order spectral-element discontinuous Galerkin discretization in space whose solution can be expressed analytically by a large matrix exponential of dimension . We project the matrix exponential into a small Krylov subspace by the Arnoldi process based on the modified Gram-Schmidt algorithm and perform a matrix exponential operation with a much smaller matrix of dimension (). For computing the matrix exponential, we obtain eigenvalues of the matrix using available library packages and compute an ordinary exponential function for the eigenvalues. The scheme involves mainly matrix-vector multiplications, and its convergence rate is generally in time so that it allows taking a larger timestep size as increases. We demonstrate CPU time reduction compared with results from the five-stage fourth-order Runge-Kutta method for a certain accuracy. We also demonstrate error behaviors for long-time simulations. Case studies are also presented, showing loss of orthogonality that can be recovered by adding a low-cost reorthogonalization technique. C1 [Min, Misun; Fischer, Paul] Argonne Natl Lab, Div Math & Comp Sci, Argonne, IL 60439 USA. RP Min, MS (reprint author), Argonne Natl Lab, Div Math & Comp Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM mmin@mcs.anl.gov; fischer@mcs.anl.gov FU Office of Advanced Scientific Computing Research, Office of Science, U.S. Department of Energy [DE-AC02-06CH11357] FX This work was supported by the Office of Advanced Scientific Computing Research, Office of Science, U.S. Department of Energy, under Contract DE-AC02-06CH11357. NR 33 TC 3 Z9 3 U1 0 U2 7 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 DEC PY 2013 VL 57 IS 3 BP 582 EP 603 DI 10.1007/s10915-013-9718-8 PG 22 WC Mathematics, Applied SC Mathematics GA 244PJ UT WOS:000326401200007 ER PT J AU Kim, DY Park, JJ Lee, JG van Hest, MFAM Yoon, SS AF Kim, Do-Yeon Park, Jung-Jae Lee, Jong-Gun van Hest, Maikel F. A. M. Yoon, Sam S. TI Wettability and photocatalysis of CF4 plasma etched titania films of honeycomb structure SO CERAMICS INTERNATIONAL LA English DT Article DE TiO2; Aerosol deposition; CF4 etching; UV-light; Superhydrophilic ID TIO2 NANOTUBE ARRAYS; METHYLENE-BLUE; DRINKING-WATER; SURFACES; DEGRADATION; CONVERSION AB We prepared titania films by aerosol deposition (AD), in which titania powder is supersonically accelerated for deposition onto a substrate. These AD titania films exhibited hydrophilicity and photocatalysis under UV exposure. However, after surface modification by CF4 plasma-etching., the films showed higher hydrophilicity and lower photocatalytic effect. After sufficient modification, they exhibited superhydrophilicity, which was induced by the presence of fluorine. This type of surface modification is useful for promoting hydrophilicity under no UV light exposure. (C) 2013 Elsevier Ltd and Techna Group S.r.l. All rights reserved. C1 [Kim, Do-Yeon; Park, Jung-Jae; Lee, Jong-Gun; Yoon, Sam S.] Korea Univ, Sch Mech Engn, Seoul 136713, South Korea. [van Hest, Maikel F. A. M.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Yoon, SS (reprint author), Korea Univ, Sch Mech Engn, Seoul 136713, South Korea. EM skyoon@korea.ac.kr FU Center for Inorganic Photovoltaic Materials [NRF-2013-0001169]; Korean government (MEST) [2010K000969, B551179-08-03-00]; KUCE Crimson Professorship FX This work was supported by the Center for Inorganic Photovoltaic Materials (NRF-2013-0001169) funded by the Korean government (MEST), 2010K000969, B551179-08-03-00, and KUCE Crimson Professorship. NR 26 TC 3 Z9 3 U1 1 U2 22 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0272-8842 EI 1873-3956 J9 CERAM INT JI Ceram. Int. PD DEC PY 2013 VL 39 IS 8 BP 9737 EP 9742 DI 10.1016/j.ceramint.2013.04.094 PG 6 WC Materials Science, Ceramics SC Materials Science GA 236YJ UT WOS:000325835100156 ER PT J AU Bloom, I Walker, LK Basco, JK Malkow, T Saturnio, A De Marco, G Tsotridis, G AF Bloom, Ira Walker, Lee K. Basco, John K. Malkow, Thomas Saturnio, Antonio De Marco, Giancarlo Tsotridis, Georgios TI A comparison of Fuel Cell Testing protocols-A case study: Protocols used by the US Department of Energy, European Union, International Electrotechnical Commission/Fuel Cell Testing and Standardization Network, and Fuel Cell Technical Team SO JOURNAL OF POWER SOURCES LA English DT Article DE Polymer-electrolyte membrane fuel cells; Fuel cell testing; Test protocols; Fuel cell durability ID DURABILITY AB Argonne National Laboratory (Argonne) and the Joint Research Centre-Institute for Energy and Transport (JRC-IET) collaborated to understand the aging behavior of polymer-electrolyte membrane stacks when operated under different duty cycles. The duty cycles were that used by the U.S. Department of Energy (DST) and the US Fuel Cell Council; the New European Drive Cycle (ECE R15); that used in IEC-TS62282-7-1 (IEC) and Fuel Cell Testing and Standardization Network; and the one proposed by the US Driving Research and Innovation for Vehicle Efficiency and Energy Sustainability Fuel Cell Technical Team (FCTT). The stacks were cycled using the duty profile in each protocol for 200 h; stack performance was measured every 100 h. Analysis of the relative changes in the average cell potentials at 180 A showed that the rate of performance decline could be ordered as IEC > ECE R15, the latter being slightly greater than or approximately equal to DST and FCTT. Comparing this ordering to the length of time at full power in the duty cycle with the degradation rates shows that they are related. Most likely, the underlying cause of performance decline can be attributed to the manner in which the product water interacts with the stack components. (C) 2013 Published by Elsevier B.V. C1 [Bloom, Ira; Walker, Lee K.; Basco, John K.] Argonne Natl Lab, Argonne, IL 60439 USA. [Malkow, Thomas; Saturnio, Antonio; De Marco, Giancarlo; Tsotridis, Georgios] European Commiss, Directorate Gen Joint Res Ctr, Inst Energy & Transport, NL-1755 ZG Petten, Netherlands. RP Bloom, I (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ira.bloom@anl.gov FU U.S. Department of Energy; Fuel Cells Technologies Program Office [DE-ACO2-06CH11357]; Research and Training Network (RTN) [ENG2-CT-200220657]; Fuel Cell Testing and Standardization Network (FCTESTNET). FX Ira Bloom of Argonne wishes to thank his colleagues Drs. R. Kumar and DJ. Myers for many fruitful conversations. The work at Argonne was performed under the auspices of the U.S. Department of Energy, Fuel Cells Technologies Program Office, under Contract No. DE-ACO2-06CH11357. The work at the JRC-IET was performed within the framework of the JRC Multi-Annual Work Program 2007-2013 under the Fuel Cell Power Chain Integration and Testing "FCPOINT" Direct Action. The research leading to these results also received funding from the Sixth Framework Programme (FP6) of the European Community on research, technological development, and demonstration activities under grant contract 020161 for the Fuel Cell Testing, Safety, and Quality Assurance (FCTesQA) Specific Targeted Research Project (STREP). It also received funding from FP5 under grant contract ENG2-CT-200220657 for the Research and Training Network (RTN) Fuel Cell Testing and Standardization Network (FCTESTNET). NR 15 TC 7 Z9 8 U1 2 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD DEC 1 PY 2013 VL 243 BP 451 EP 457 DI 10.1016/j.jpowsour.2013.06.026 PG 7 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA 223XQ UT WOS:000324846200060 ER PT J AU Baggetto, L Marszewski, M Gorka, J Jaroniec, M Veith, GM AF Baggetto, Loic Marszewski, Michal Gorka, Joanna Jaroniec, Mietek Veith, Gabriel M. TI AlSb thin films as negative electrodes for Li-ion and Na-ion batteries SO JOURNAL OF POWER SOURCES LA English DT Article DE AlSb sputtered thin films; Negative electrode (anode); Lithium-ion (Li-ion) battery; Sodium-ion (Na-ion) battery; Structure evolution (XRD) ID CYCLE LIFE; ANODES; SYSTEMS; SODIUM; SB AB The electrochemical reactions of amorphous/nanocrystalline AlSb thin films prepared by magnetron sputtering are reported for the first time. The reaction with Li proceeds with an average reaction potential of 0.65 V, a reversible capacity of 750 mAh g(-1), and very fast reaction kinetics. A storage capacity close to 500 mAh g(-1) (70% of the maximum capacity) is achieved at 125 degrees C-rate. Only small increases in overpotentials are measured with increasing currents: 0.15 Vat 12 degrees C and 0.7 Vat 125 degrees C. In contrast, the reaction with Na results in average reaction potential of 0.5 V and a storage capacity of 450 mAh g(-1). The capacity retention and reaction kinetics with Na are presently not satisfactory with pronounced capacity losses upon cycling and larger overpotentials with increasing current. The capacity retention can be improved by using FEC additive in the Na-ion electrolyte, which highlights that the SEI plays an important role for the electrode cycling stability. The study of the reaction mechanism by X-ray diffraction reveals that the electrode material remains amorphous at all potentials, and suggests that during the reaction with Li the atomic short range ordering is similar to the expected phases. (C) 2013 Elsevier B.V. All rights reserved. C1 [Baggetto, Loic; Veith, Gabriel M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Marszewski, Michal; Jaroniec, Mietek] Kent State Univ, Dept Chem & Biochem, Kent, OH 44242 USA. [Gorka, Joanna] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. RP Baggetto, L (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. EM baggettol@ornl.gov; veithgm@ornl.gov RI Jaroniec, Mietek/A-9733-2008; Marszewski, Michal/A-4446-2012; Baggetto, Loic/D-5542-2017 OI Jaroniec, Mietek/0000-0002-1178-5611; Marszewski, Michal/0000-0002-4157-3046; Baggetto, Loic/0000-0002-9029-2363 FU U.S. Department of Energy (DOE); Basic Energy Sciences (BES); Materials Sciences and Engineering Division; ORNL's Shared Research Equipment (ShaRE) User Program; DOE-BES; Ohio Research Scholars Program Research Cluster on Surfaces in Advanced Materials FX LB, JG and GMV acknowledge the financial support of the U.S. Department of Energy (DOE), Basic Energy Sciences (BES), Materials Sciences and Engineering Division, and an SEM user project supported by ORNL's Shared Research Equipment (ShaRE) User Program, which is also supported by DOE-BES. Dr. Min Gao at the (cryo) TEM facility at the Liquid Crystal Institute, KSU, is gratefully acknowledged for his assistance during TEM measurements. The TEM facility at KSU is supported by the Ohio Research Scholars Program Research Cluster on Surfaces in Advanced Materials. NR 18 TC 40 Z9 40 U1 14 U2 145 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD DEC 1 PY 2013 VL 243 BP 699 EP 705 DI 10.1016/j.jpowsour.2013.06.074 PG 7 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA 223XQ UT WOS:000324846200093 ER PT J AU Nasybulin, E Xu, W Engelhard, MH Nie, ZM Li, XHS Zhang, JG AF Nasybulin, Eduard Xu, Wu Engelhard, Mark H. Nie, Zimin Li, Xiaohong S. Zhang, Ji-Guang TI Stability of polymer binders in Li-O-2 batteries SO JOURNAL OF POWER SOURCES LA English DT Article DE Lithium-oxygen battery; Air cathode; Binder stability; Superoxide; Peroxide ID LITHIUM-OXYGEN BATTERY; PHOTOELECTRON-SPECTROSCOPY; AIR BATTERIES; ELECTROLYTE; ELECTROCHEMISTRY; DEGRADATION; SOLVENTS; FILMS; XPS AB The stability of various polymer binders was systematically investigated in the oxygen-rich environment required for the operation of Li-O-2 batteries. Due to the coverage on air electrode surface by the discharge products and decomposition products of the electrolyte during the discharge process of Li-O-2 batteries, the binder in the air electrode is hard to be detected making the evaluation of its stability problematic. Therefore, stability of the binder polymers against the reduced oxygen species generated during the discharge process was investigated by ball milling the polymers with KO2 and Li2O(2), respectively. Most of the studied polymers are unstable under these conditions and their decomposition mechanisms are proposed according to the analyzed products. Polyethylene was found to exhibit excellent stability when exposed to superoxide and peroxide species and is suggested as a robust binder for air electrodes. In addition, the binding strength of the polymer significantly affects the discharge performance of Li-O-2 batteries. (C) 2013 Elsevier B.V. All rights reserved. C1 [Nasybulin, Eduard; Xu, Wu; Nie, Zimin; Li, Xiaohong S.; Zhang, Ji-Guang] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA. [Engelhard, Mark H.] Pacific NW Natl Lab, Environm & Mol Sci Lab, Richland, WA 99354 USA. RP Xu, W (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA. EM wu.xu@pnnl.gov; jiguang.zhang@pnnl.gov OI Engelhard, Mark/0000-0002-5543-0812 FU Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technology of the U.S. Department of Energy (DOE); Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL) FX This work was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technology of the U.S. Department of Energy (DOE), and by the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL), a multi-program national laboratory operated by Battelle for the U.S. DOE. The XPS measurements were performed at the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at PNNL. NR 28 TC 45 Z9 46 U1 9 U2 94 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD DEC 1 PY 2013 VL 243 BP 899 EP 907 DI 10.1016/j.jpowsour.2013.06.097 PG 9 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA 223XQ UT WOS:000324846200119 ER PT J AU Bose, A Babburi, P Kumar, R Myers, D Mawdsley, J Milhuff, J AF Bose, A. Babburi, P. Kumar, R. Myers, D. Mawdsley, J. Milhuff, J. TI Performance of individual cells in polymer electrolyte membrane fuel cell stack under-load cycling conditions SO JOURNAL OF POWER SOURCES LA English DT Article DE Polymer electrolyte fuel cells; Performance degradation; Dynamic load cycling; Durability ID OXYGEN REDUCTION; PEMFC STACK; PART I; DEGRADATION; CATALYST; DURABILITY; INSTABILITY; ASSEMBLIES; PARAMETERS; MANAGEMENT AB The performance of a ten-cell 50 cm(2) 100 W polymer electrolyte membrane fuel cell (PEMFC) stack was evaluated under dynamic load cycling conditions utilizing the 2005 United States Department of Energy durability test protocol for PEFCs. An enhancement of performance was observed during the first 240 h, while an irreversible degradation of stack performance was observed after 480 h ( similar to 4700 cycles). In particular, the stack voltage at 100 mA cm(-2) was decreased by 2.8% after 480 h and individual cell voltage was decreased up to 8%. An analysis of cell overpotentials for activation, Ohmic, and mass transport losses revealed that the predominant source of performance degradation was due to kinetic losses. The loss of catalyst utilization was estimated to be 39% based on the electrochemically active surface area (ECSA) measurements. Electron microscopic images of some of the cells showed growth in cathode Pt particle size from 5.3 to 6.2 nm. However, these microscopic images did not show any membrane damage or electrode thinning. Severe degradation of both the anode and cathode silicone gasket seals was observed during the durability test. (C) 2013 Elsevier B.V. All rights reserved. C1 [Bose, A.] Univ Houston, Dept Engn Technol, Houston, TX 77204 USA. [Bose, A.] Univ Houston, Texas Ctr Superconduct, Houston, TX 77204 USA. [Kumar, R.; Myers, D.; Mawdsley, J.; Milhuff, J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Bose, A (reprint author), Univ Houston, Dept Engn Technol, Houston, TX 77204 USA. EM abbose@uh.edu FU U.S. Department of Transportation [IL 26-7006]; U.S. Department of Energy; Texas Center for Superconductivity at the University of Houston [10EE0003666] FX Support of this work by the U.S. Department of Transportation (IL 26-7006) and by the U.S. Department of Energy, and Texas Center for Superconductivity at the University of Houston (10EE0003666) is gratefully acknowledged. We would also like to thank Yifen Tsai of Argonne's Analytical Chemistry Laboratory for Pt analyses in the stack effluent. We are grateful to a reviewer who has suggested that flooding might impact end cells due to low temperatures at the anode side. NR 33 TC 8 Z9 9 U1 3 U2 21 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0378-7753 EI 1873-2755 J9 J POWER SOURCES JI J. Power Sources PD DEC 1 PY 2013 VL 243 BP 964 EP 972 DI 10.1016/j.jpowsour.2013.05.156 PG 9 WC Chemistry, Physical; Electrochemistry; Energy & Fuels; Materials Science, Multidisciplinary SC Chemistry; Electrochemistry; Energy & Fuels; Materials Science GA 223XQ UT WOS:000324846200127 ER PT J AU Do, CW Chen, WR Hong, KL Smith, GS AF Do, Changwoo Chen, Wei-Ren Hong, Kunlun Smith, Gregory S. TI Equilibrium structure of a triblock copolymer system revealed by mesoscale simulation and neutron scattering SO PHYSICA B-CONDENSED MATTER LA English DT Article DE MesoDyn; Simulation; Phase behavior; Triblock copolymer; Neutron scattering ID AMPHIPHILIC BLOCK-COPOLYMERS; AQUEOUS-SOLUTION; PHASE-BEHAVIOR; MICELLAR-SOLUTIONS; HEXAGONAL PHASE; WATER; TEMPERATURE; LAMELLAR; MESODYN; GROWTH AB We have performed both mesoscale simulations and neutron scattering experiments on Pluronic L62, a poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) (PEO-PPO-RED) ti iblock copolymer system in aqueous solution. The influence of simulation variables such PEO/PPO block ratio, interaction parameters, and coarse-graining methods is extensively investigated by covering all permutations of parameters found in the literatures. Upon increasing the polymer weight fraction from 50 wt% to 90 wt%, the equilibrium structure of the isotropic, reverse micellar, bicontinuous, worm-like micelle network, and lamellar phases are respectively predicted from the simulation depending on the choices of simulation parameters. Small angle neutron scattering (SANS) measurements show that the same polymer systems exhibit the spherical micellar, lamellar, and reverse micellar phases with the increase of the copolymer concentration at room temperature. Detailed structural analysis and comparison with simulations suggest that one of the simulation parameter sets can provide reasonable agreement with the experimentally observed structures. Published by Elsevier B.V. C1 [Do, Changwoo; Chen, Wei-Ren; Smith, Gregory S.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA. [Hong, Kunlun] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Do, CW (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, Neutron Sci Directorate, POB 2008,MS-6453, Oak Ridge, TN 37831 USA. EM doc1@ornl.gov RI Smith, Gregory/D-1659-2016; Do, Changwoo/A-9670-2011; Hong, Kunlun/E-9787-2015 OI Smith, Gregory/0000-0001-5659-1805; Do, Changwoo/0000-0001-8358-8417; Hong, Kunlun/0000-0002-2852-5111 FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Energy Division FX The Research at Oak Ridge National Laboratory's Spallation Neutron Source and Center for Nanophase Materials Sciences was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Research presented in this work is also supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Energy Division. NR 45 TC 0 Z9 0 U1 2 U2 47 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0921-4526 EI 1873-2135 J9 PHYSICA B JI Physica B PD DEC 1 PY 2013 VL 430 BP 87 EP 94 DI 10.1016/j.physb.2013.08.019 PG 8 WC Physics, Condensed Matter SC Physics GA 235VR UT WOS:000325749600018 ER PT J AU Zhou, HY Attard, TL Wang, YL Wang, JA Ren, F AF Zhou, Hongyu Attard, Thomas L. Wang, Yanli Wang, Jy-An Ren, Fei TI Rehabilitation of notch damaged steel beams using a carbon fiber reinforced hybrid polymeric-matrix composite SO COMPOSITE STRUCTURES LA English DT Article DE Polymer-matrix composites (PMCs); Retrofit; Steel beam; Digital imaging correlation (DIC); Finite element analysis (FEA); Microstructure ID STRENGTH; GIRDERS; BEHAVIOR; SHEETS; REPAIR; PLATES; SHEAR AB The retrofit of notch damaged steel beams is investigated via the experimental testing of nine wide-flange steel beam specimens and finite element simulation. Three notch configurations representing various damage levels were identified, and the beam specimens were retrofitted using carbon fiber reinforced polymer (CFRP) laminates and a recently developed Carbon-fiber Hybrid-polymeric Matrix Composite (CHMC) that has been termed CarbonFlex, and that exhibits superior energy dissipation and ductility properties. The peak-load deflections of the CarbonFlex-retrofitted beams were calculated to be between 67.8% and 73.1% higher than their CFRP-retrofitted counterparts, The results are attributed to the substantially higher damage tolerance of CarbonFlex than conventional carbon-fiber reinforced polymer. Finite element models were developed to investigate the damage mechanism and loading carrying capacities of the beams, and the strain/ stress distributions near the notch tips. The numerical results match closely with the experimentally determined load-deflection curves and the strain fields obtained by the digital imaging correlations (DIC) technique. Both experimental and numerical results clearly indicate the effectiveness of CarbonFlex, as a candidate retrofitting material, for damaged steel structures. Lastly, the micro-mechanisms by which CarbonFlex could sufficiently sustain a significant amount of the peak strength at large deformations are discussed through scanning electron microscopy (SEM) and nano-indentation studies. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Zhou, Hongyu; Attard, Thomas L.] Arizona State Univ, Sch Sustainable Engn & Built Environm, Tempe, AZ 85287 USA. [Wang, Yanli; Wang, Jy-An; Ren, Fei] Oak Ridge Natl Lab, Mech Properties & Mech Grp, Oak Ridge, TN 37831 USA. RP Zhou, HY (reprint author), 551 E,Tyler Mall, Tempe, AZ USA. EM hongyu.zhou.1@asu.edu OI Wang, Jy-An/0000-0003-2402-3832 FU Department of Homeland Security (DHS) through the Higher Education Research Experience (HERE) Program; Southeast Region Research Initiative (SERRI) at the Department of Energy's Oak Ridge National Laboratory (ORNL), DHS Project [90300] FX This research was partially supported by the Department of Homeland Security (DHS) through the Higher Education Research Experience (HERE) Program, and by the Southeast Region Research Initiative (SERRI) at the Department of Energy's Oak Ridge National Laboratory (ORNL), DHS Project No. 90300. The authors would especially like to thank Dr. Donald Erdman III from ORNL for his support of the experimental testing procedures and also Dr. Benjamin Thomas, Jr. for his continued support of this research project. The authors also would like to thank Drs. Andrew Wereszczak and Hong Wang at ORNL for their helpful discussions during preparation of the manuscript, and Andrew Bowers at BASF, The Chemical Company for the donation of materials used for the project. NR 45 TC 11 Z9 11 U1 5 U2 31 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0263-8223 EI 1879-1085 J9 COMPOS STRUCT JI Compos. Struct. PD DEC PY 2013 VL 106 BP 690 EP 702 DI 10.1016/j.compstruct.2013.07.001 PG 13 WC Materials Science, Composites SC Materials Science GA 231VY UT WOS:000325447700064 ER PT J AU Foster, JM Trevino, G Kuss, M Caramanis, MC AF Foster, Justin M. Trevino, Gerardo Kuss, Michael Caramanis, Michael C. TI Plug-In Electric Vehicle and Voltage Support for Distributed Solar: Theory and Application SO IEEE SYSTEMS JOURNAL LA English DT Article DE Distribution network; electric vehicle grid integration; optimal open loop feedback; renewable integration; smart grid communications ID SYSTEM; INTEGRATION; NETWORKS AB This paper examines plug-in electric vehicle (PEV) grid integration, which is a specific, yet significant, component of the overall innovation being adopted by the electric power system. We propose a PEV charging policy that considers transmission and distribution integration issues and reacts to market signals across time scales and systems. More specifically, we propose that the PEV should make economic charging decisions every 5 min based on a real-time market energy price signal. On the time scale of seconds, the PEV provides voltage support for the distribution network, which may allow increased penetrations of distributed photovoltaic (PV) solar arrays. Simulation results using Electric Reliability Council of Texas wholesale power market data suggest that this voltage support service may be provided at a low cost to the individual PEV owner ($5-$50 per year). Therefore, this may prove a more attractive option for supporting distributed PV arrays than distribution network upgrades such as tap-changerequipped transformers. Finally, we demonstrate the feasibility of our control algorithm through a test system located at the National Renewable Energy Laboratory. C1 [Foster, Justin M.; Caramanis, Michael C.] Boston Univ, Boston, MA 02215 USA. [Trevino, Gerardo] Southwest Res Inst, San Antonio, TX 78249 USA. [Kuss, Michael] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Foster, JM (reprint author), Boston Univ, Boston, MA 02215 USA. EM jfoster2@bu.edu; gtrevino@swri.org; michael.kuss@nrel.gov; mcaraman@bu.edu FU U.S. Department of Energy [DE-AC36-08GO28308]; National Renewable Energy Laboratory; EPA STAR Fellowship; Switzer Fellowship; NREL FX This work was supported in part by the U.S. Department of Energy under Contract DE-AC36-08GO28308 with the National Renewable Energy Laboratory, an EPA STAR Fellowship, and a Switzer Fellowship. The work of J. M. Foster and G. Trevino was supported by the Research Participation Program, NREL. NR 30 TC 17 Z9 17 U1 0 U2 37 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1932-8184 EI 1937-9234 J9 IEEE SYST J JI IEEE Syst. J. PD DEC PY 2013 VL 7 IS 4 BP 881 EP 888 DI 10.1109/JSYST.2012.2223534 PG 8 WC Computer Science, Information Systems; Engineering, Electrical & Electronic; Operations Research & Management Science; Telecommunications SC Computer Science; Engineering; Operations Research & Management Science; Telecommunications GA 231GE UT WOS:000325403000037 ER PT J AU Sanders, GA Sarkani, S Mazzuchi, T AF Sanders, Gary A. Sarkani, Shahram Mazzuchi, Thomas TI High Consequence Systems Phenomenological Characterization: A Tutorial SO SYSTEMS ENGINEERING LA English DT Article DE low probability; high consequence; risk management; safety methodology ID LESSONS AB Effective and efficient risk management processes include the use of modeling and simulation during the concept exploration phase as part of the technology and risk assessment activities, with testing and evaluation tasks occurring in later design development phases. However, some safety requirements and design architectures may be dominated by the low probability/high consequence, previously unknown or uncharacterized vulnerabilities that require very early testing to characterize and efficiently mitigate. Failure to address these unique risks has led to catastrophic systems failures including the Space Shuttle Challenger, Deepwater Horizon, the Fukushima nuclear reactor, and Katrina levee failures. Discovering and addressing these risks later in the design and development process can be very costly or even lead to project cancellation. This paper presents a framework for the risk management process adoption of early hazard phenomenology testing to inform the technical risk assessment, requirements definition, and conceptual design. A case study of the lightning design vulnerability of the insensitive high explosives being used in construction, demolition, and defense industries will be presented to examine the impact of this vulnerability testing during the concept exploration phase of the design effort. (c) 2013 Wiley Periodicals, Inc. Syst Eng 16: C1 [Sanders, Gary A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Sanders, Gary A.; Sarkani, Shahram; Mazzuchi, Thomas] George Washington Univ, Washington, DC 20052 USA. RP Sanders, GA (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM gasande@sandia.gov NR 21 TC 0 Z9 0 U1 1 U2 35 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1098-1241 EI 1520-6858 J9 SYSTEMS ENG JI Syst. Eng. PD DEC PY 2013 VL 16 IS 4 BP 464 EP 472 DI 10.1002/sys.21243 PG 9 WC Engineering, Industrial; Operations Research & Management Science SC Engineering; Operations Research & Management Science GA 235BO UT WOS:000325689900009 ER PT J AU Bayram, B Kuhn, J Yung, M AF Bayram, Burcu Kuhn, John N. Yung, Matthew M. TI Preface to the Special Issue Honoring Umit Ozkan: ACS Distinguished Researcher in Petroleum Chemistry PREFACE SO TOPICS IN CATALYSIS LA English DT Editorial Material C1 [Bayram, Burcu] BASF Corp, Iselin, NJ 08830 USA. [Kuhn, John N.] Univ S Florida, Dept Chem Biomed Engn, Tampa, FL 33630 USA. [Yung, Matthew M.] Natl Bioenergy Ctr, Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Kuhn, J (reprint author), Univ S Florida, Dept Chem Biomed Engn, 4202 E Fowler Ave,ENB 118, Tampa, FL 33630 USA. EM burcu.bayram@basf.com; jnkuhn@usf.edu; matthew.yung@nrel.gov NR 0 TC 0 Z9 0 U1 1 U2 7 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD DEC PY 2013 VL 56 IS 18-20 SI SI BP 1601 EP 1602 DI 10.1007/s11244-013-0104-4 PG 2 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA 234DO UT WOS:000325621100001 ER PT J AU Michalak, WD Somorjai, GA AF Michalak, William D. Somorjai, Gabor A. TI Catalysis in Energy Generation and Conversion: How Insight Into Nanostructure, Composition, and Electronic Structure Leads to Better Catalysts (Perspective) SO TOPICS IN CATALYSIS LA English DT Article DE In situ and operando spectroscopy; Fischer-Tropsch; Reforming; Fuel cell; Hydrogen ID FISCHER-TROPSCH SYNTHESIS; IN-SITU; OXYGEN REDUCTION; MECHANISM; NANOPARTICLES; GLYCEROL; HYDROGENOLYSIS; PATHWAYS; XPS AB Catalysts are essential for the generation of energy carriers like hydrocarbon fuels, hydrogen, and electrical current. The performance of catalysts can be related to their nanostructure (i.e., size and shape) and composition. To rationally design catalysts by tuning these properties, they should be measured in a meaningful way using surface-sensitive spectroscopic tools under reaction conditions. In this perspective, we provide case histories of recently published research aimed at understanding these properties using a spectroscopic strategy under reaction conditions. We limit this perspective to studies whose main focus was to understand how the nanostructure and composition impact the active phase and/or efficiency of catalysts for the generation and conversion of energy carriers. We discuss studies of a Pd/Ga2O3 catalyst for the generation of hydrogen fuel from methanol and water, a PtMo catalyst for the generation of hydrogen fuel from biomass and water, Pt/Rh catalysts for the conversion of hydrogen into electrical current, a CeO (x) catalyst for the conversion of hydrogen into electrical current, and Fe and Co/CoPt catalysts for the generation of hydrocarbon fuel from carbon monoxide and hydrogen. Each study emphasizes how the use of spectroscopic tools under reactive conditions is beneficial for making rational decisions for improving catalysts. The studies demonstrate how different synthesis methods dictate the nanostructure and distribution of alloy components in the catalyst, certain pretreatment conditions create the active surface phase, while reactions and post-treatments can destroy it, and the nanostructure and composition change the electronic structure and alter the selectivity and activity. C1 [Michalak, William D.; Somorjai, Gabor A.] Lawrence Berkeley Natl Lab, Div Chem Sci & Mat Sci, Berkeley, CA 94720 USA. [Michalak, William D.; Somorjai, Gabor A.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. RP Somorjai, GA (reprint author), Lawrence Berkeley Natl Lab, Div Chem Sci & Mat Sci, Berkeley, CA 94720 USA. EM somorjai@berkeley.edu FU Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy [DE-AC02-05CH11231] FX The authors acknowledge financial support from the Director, Office of Basic Energy Sciences, Materials Sciences and Engineering Division, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. NR 28 TC 11 Z9 11 U1 3 U2 123 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD DEC PY 2013 VL 56 IS 18-20 SI SI BP 1611 EP 1622 DI 10.1007/s11244-013-0096-0 PG 12 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA 234DO UT WOS:000325621100003 ER PT J AU Davidson, S Sun, JM Wang, Y AF Davidson, Stephen Sun, Junming Wang, Yong TI Ethanol Steam Reforming on Co/CeO2: The Effect of ZnO Promoter SO TOPICS IN CATALYSIS LA English DT Article DE Ethanol steam reforming; Hydrogen; Cobalt; CeO2; ZnO promoter ID SUPPORTED COBALT CATALYSTS; BIO-ETHANOL; HYDROGEN-PRODUCTION; REACTION-MECHANISM; CERIA; OXIDES; SITES; CO; CONVERSION; STABILITY AB A series of ZnO promoted Co/CeO2 catalysts were synthesized and characterized using XRD, TEM, H-2-TPR, CO chemisorption, O-2-TPO, IR-Py, and CO2-TPD. The effects of ZnO on the catalytic performances of Co/CeO2 were studied in ethanol steam reforming. It was found that the addition of ZnO facilitated the oxidation of Co-0 via enhanced oxygen mobility of the CeO2 support which decreased the activity of Co/CeO2 in C-C bond cleavage of ethanol. 3 wt% ZnO promoted Co/CeO2 exhibited minimum CO and CH4 selectivity and maximum CO2 selectivity. This resulted from the combined effects of the following factors with increasing ZnO loading: (1) enhanced oxygen mobility of CeO2 facilitated the oxidation of CH (x) and CO to form CO2; (2) increased ZnO coverage on CeO2 surface reduced the interaction between CH (x) /CO and Co/CeO2; and (3) suppressed CO adsorption on Co-0 reduced CO oxidation rate to form CO2. In addition, the addition of ZnO also modified the surface acidity and basicity of CeO2, which consequently affected the C-2-C-4 product distributions. C1 [Davidson, Stephen; Sun, Junming; Wang, Yong] Washington State Univ, Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA. [Wang, Yong] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99354 USA. RP Sun, JM (reprint author), Washington State Univ, Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA. EM Junming.sun@wsu.edu; Yong.wang@pnnl.gov RI Sun, Junming/B-3019-2011 OI Sun, Junming/0000-0002-0071-9635 FU US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, the WSU Franceschi Microscopy Center FX We acknowledge the financial support from the US Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences, the WSU Franceschi Microscopy Center and Dr. Knoblauch for use of the TEM, and the WSU GeoAnalytical Lab and Dr. Rowe for use of the XRD. S. D. thanks Feng Gao and Yilin Wang for many helpful discussions in the early stage of this work. NR 42 TC 14 Z9 14 U1 6 U2 77 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD DEC PY 2013 VL 56 IS 18-20 SI SI BP 1651 EP 1659 DI 10.1007/s11244-013-0103-5 PG 9 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA 234DO UT WOS:000325621100007 ER PT J AU Robinson, AM Gin, ME Yung, MM AF Robinson, Allison M. Gin, Megan E. Yung, Matthew M. TI Methane Steam Reforming Kinetics on a Ni/Mg/K/Al2O3 Catalyst SO TOPICS IN CATALYSIS LA English DT Article DE Methane steam reforming; Rate law; Nickel catalyst; Biomass conditioning; Kinetics ID BIOMASS-DERIVED SYNGAS; REGENERATION; REACTOR; GAS AB The kinetics of methane steam reforming were studied on a Ni/Mg/K/Al2O3 catalyst that was developed for conditioning of biomass-derived syngas. Reactions were conducted in a packed-bed reactor while the concentrations of reactants (methane and steam) and products (hydrogen, carbon monoxide, and carbon dioxide) were varied at atmospheric pressure, with the effects of temperature (525-700 A degrees C) and residence time also being investigated. A power law rate model was developed using nonlinear regression to provide a predictive capability for the rate of methane conversion over this catalyst, to be used for reactor design and technoeconomic analysis of process designs. In order to provide some mechanistic insight, and to compare this catalyst to other non-promoted Ni/Al2O3 catalysts reported in the literature, a reaction mechanism consisting of five elementary steps, using a Langmuir-Hinshelwood type approach, was also considered. These five steps included: (i) CH4 adsorption, (ii) H2O adsorption, (iii) surface reaction of adsorbed CH4 and H2O to form CO and H-2, (iv) CO desorption, and (v) H-2 desorption. Nonlinear regression was then used to fit each of the rate laws to the experimental data. From these results, the model that assumed CH4 adsorption to be the rate determining step provided the best fit of the experimental data. This finding is consistent with literature studies on non-promoted Ni/Al2O3 catalysts, in which methane adsorption has been proposed to be the rate determining step during catalytic methane steam reforming. Both the power rate laws and the rate law assuming CH4 adsorption to be the rate determining step can be used as predictive tools for determining methane conversion for a given set of process conditions. Additionally, a rate expression that assumed the rate was only a function of methane partial pressure was considered, namely, , where , with P-CH4 in units of Torr. This first-order-methane rate expression fit the data well, yielding an apparent activation energy over this catalyst of E-a = 93 kJ/mol and the pre-exponential rate constant of k(0) = 7.67 x 10(5) mol/(g-cat s Torr CH4). C1 [Robinson, Allison M.; Gin, Megan E.; Yung, Matthew M.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Robinson, Allison M.] Univ Colorado, Dept Chem & Biol Engn, Boulder, CO 80309 USA. [Gin, Megan E.] Univ Notre Dame, Dept Chem & Biomol Engn, Notre Dame, IN 46556 USA. RP Yung, M (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM matthew.yung@nrel.gov FU U.S. Department of Energy, Office of the Biomass Program FX The authors would like to acknowledge the U.S. Department of Energy, Office of the Biomass Program for its financial support and the Colorado Center for Biofuels and Biorefining for providing assistance to this project through its undergraduate research program. Additionally, the authors are grateful for the opportunity to participate in this issue of Topics in Catalysis recognizing Professor Umit Ozkan for her contributions to the field catalysis, which include a large number of publications in environmental and energy catalysis, and the hundreds of lives she has positively influenced as a professor, advisor, mentor, colleague, and friend. Special thanks to Professor Umit Ozkan NR 16 TC 2 Z9 2 U1 2 U2 81 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD DEC PY 2013 VL 56 IS 18-20 SI SI BP 1708 EP 1715 DI 10.1007/s11244-013-0106-2 PG 8 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA 234DO UT WOS:000325621100012 ER PT J AU Natesakhawat, S Ohodnicki, PR Howard, BH Lekse, JW Baltrus, JP Matranga, C AF Natesakhawat, Sittichai Ohodnicki, Paul R., Jr. Howard, Bret H. Lekse, Jonathan W. Baltrus, John P. Matranga, Christopher TI Adsorption and Deactivation Characteristics of Cu/ZnO-Based Catalysts for Methanol Synthesis from Carbon Dioxide SO TOPICS IN CATALYSIS LA English DT Article DE Methanol; Carbon dioxide; Hydrogenation; Copper; Zinc oxide; Synergy; Sintering ID TEMPERATURE-PROGRAMMED DESORPTION; TRANSFORM INFRARED-SPECTROSCOPY; COPPER METAL-CATALYSTS; ZINC-OXIDE; HYDROGENATION REACTIONS; CO2 HYDROGENATION; MODEL ZNO/SIO2; ZNO; SURFACES; KINETICS AB The adsorption and deactivation characteristics of coprecipitated Cu/ZnO-based catalysts were examined and correlated to their performance in methanol synthesis from CO2 hydrogenation. The addition of Ga2O3 and Y2O3 promoters is shown to increase the Cu surface area and CO2/H-2 adsorption capacities of the catalysts and enhance methanol synthesis activity. Infrared studies showed that CO2 adsorbs spontaneously on these catalysts at room temperature as both mono- and bi-dentate carbonate species. These weakly bound species desorb completely from the catalyst surface by 200 A degrees C while other carbonate species persist up to 500 A degrees C. Characterization using N2O decomposition, X-ray diffraction, X-ray photoelectron spectroscopy, and transmission electron microscopy with energy-dispersive X-ray spectroscopy analysis clearly indicated that Cu sintering is the main cause of catalyst deactivation. Ga and Y promotion improves the catalyst stability by suppressing the agglomeration of Cu and ZnO particles under pretreatment and reaction conditions. C1 [Natesakhawat, Sittichai; Ohodnicki, Paul R., Jr.; Howard, Bret H.; Lekse, Jonathan W.; Baltrus, John P.; Matranga, Christopher] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Natesakhawat, Sittichai] Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA. RP Natesakhawat, S (reprint author), Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA. EM sittichai.natesakhawat@netl.doe.gov RI Matranga, Christopher/E-4741-2015; OI Matranga, Christopher/0000-0001-7082-5938; Natesakhawat, Sittichai/0000-0003-1272-1238 FU RES [DE-FE-0004000]; Department of Energy, National Energy Technology Laboratory, an agency of the United States Government; URS Energy & Construction, Inc. FX As part of the National Energy Technology Laboratory's Regional University Alliance (NETL-RUA), a collaborative initiative of the NETL, this technical effort was performed under the RES contract DE-FE-0004000. This project was funded by the Department of Energy, National Energy Technology Laboratory, an agency of the United States Government, through a support contract with URS Energy & Construction, Inc. Neither the United States Government nor any agency thereof, nor any of their employees, nor URS Energy & Construction, Inc., nor any of their employees, makes any warranty, expressed or implied, or assumes any legal liability or responsibility for the accuracy, completeness, or usefulness of any information, apparatus, product, or process disclosed, or represents that its use would not infringe privately owned rights. Reference herein to any specific commercial product, process, or service by trade name, trademark, manufacturer, or otherwise, does not necessarily constitute or imply its endorsement, recommendation, or favoring by the United States Government or any agency thereof. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States Government or any agency thereof. NR 50 TC 11 Z9 12 U1 8 U2 148 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD DEC PY 2013 VL 56 IS 18-20 SI SI BP 1752 EP 1763 DI 10.1007/s11244-013-0111-5 PG 12 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA 234DO UT WOS:000325621100017 ER PT J AU Liu, CJ Karim, AM Lebarbier, VM Mei, DH Wang, Y AF Liu, Changjun Karim, Ayman M. Lebarbier, Vanessa M. Mei, Donghai Wang, Yong TI Vapor Phase Ketonization of Acetic Acid on Ceria Based Metal Oxides SO TOPICS IN CATALYSIS LA English DT Article DE Bio-oil upgrading; Vapor phase ketonization; Metal oxides; Acid base catalyst; Ceria; Density functional theory ID DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; CARBOXYLIC-ACIDS; CATALYTIC KETONIZATION; CONDENSATION-REACTIONS; BASIS-SET; KETONES; SURFACE; PYROLYSIS AB The activities of CeO2, Mn2O3-CeO2 and ZrO2-CeO2 were measured for acetic acid ketonization under reaction conditions relevant to pyrolysis vapor upgrading. We show that the catalyst ranking changed depending on the reaction conditions. Mn2O3-CeO2 was the most active catalyst at 350 A degrees C, while ZrO2-CeO2 was the most active catalyst at 450 A degrees C. Under high CO2 and steam concentration in the reactants, Mn2O3-CeO2 was the most active catalyst at 350 and 450 A degrees C. The binding energies of steam and CO2 with the active phase were calculated to provide the insight into the tolerance of Mn2O3-CeO2 to steam and CO2. C1 [Liu, Changjun; Wang, Yong] Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA. [Karim, Ayman M.; Lebarbier, Vanessa M.; Mei, Donghai; Wang, Yong] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. RP Karim, AM (reprint author), Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. EM Ayman.Karim@pnnl.gov; Yong.Wang@pnnl.gov RI Mei, Donghai/A-2115-2012; Karim, Ayman/G-6176-2012; Liu, Changjun/M-3272-2013; Mei, Donghai/D-3251-2011 OI Mei, Donghai/0000-0002-0286-4182; Karim, Ayman/0000-0001-7449-542X; Liu, Changjun/0000-0003-3735-4112; FU National Advanced Biofuels Consortium (NABC); Department of Energy's Office of Biomass Program; DOE's Office of Biological and Environmental Research FX We gratefully acknowledge the financial support from the National Advanced Biofuels Consortium (NABC) which is funded by the Department of Energy's Office of Biomass Program with recovery act funds. Part of the research described in this paper was performed in the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). NR 50 TC 8 Z9 8 U1 7 U2 52 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD DEC PY 2013 VL 56 IS 18-20 SI SI BP 1782 EP 1789 DI 10.1007/s11244-013-0114-2 PG 8 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA 234DO UT WOS:000325621100020 ER PT J AU Dietrich, PJ Wu, TP Sumer, A Dumesic, JA Jellinek, J Delgass, WN Ribeiro, FH Miller, JT AF Dietrich, Paul J. Wu, Tianpin Sumer, Aslihan Dumesic, James A. Jellinek, Julius Delgass, W. Nicholas Ribeiro, Fabio H. Miller, Jeffrey T. TI Aqueous Phase Glycerol Reforming with Pt and PtMo Bimetallic Nanoparticle Catalysts: The Role of the Mo Promoter SO TOPICS IN CATALYSIS LA English DT Article DE Glycerol reforming; Aqueous reforming; PtMo bimetallic catalyst; Delta-XANES (Delta XANES); Operando X-ray absorption spectroscopy; Mo promoter of Pt; Hydrogen production from biomass ID WATER-GAS SHIFT; RHENIUM CATALYSTS; ALLOY CLUSTERS; PARTICLE-SIZE; HYDROGEN; BIOMASS; CO; CHEMISORPTION; HYDROCARBONS; NANOALLOYS AB The turnover rate (TOR, normalized to sites measured by CO chemisorption before reaction) and selectivity for the aqueous phase reforming of glycerol have been determined for Pt/C and PtMo/C catalysts. While the TOR of PtMo/C is higher than that of Pt/C by about 4 times at comparable conversion, the selectivity to C-O bond cleavage is higher, thus reducing the H-2 yield at high conversion. Under reaction conditions on Pt/C, CO is observed as the most abundant Pt surface species with a fractional coverage of about 0.6 using operando X-ray absorption spectroscopy. Since there is little CO in the effluent (CO2:CO ratios > 100:1, when CO is detected), it is thought that surface CO is converted to H-2 and CO2 by the water gas shift reaction. DFT calculations suggest that the role of metallic Mo is to alter the electronic properties of Pt lowering the binding energy of CO and reducing the activation energies of dehydrogenation and C-O bond cleavage. Because the activation energy for C-O cleavage is lowered more than for dehydrogenation, the selectivity for C-O bond cleavage is increased, ultimately lowering the H-2 yield compared to Pt/C. C1 [Dietrich, Paul J.; Delgass, W. Nicholas; Ribeiro, Fabio H.] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA. [Wu, Tianpin; Sumer, Aslihan; Jellinek, Julius; Miller, Jeffrey T.] Argonne Natl Lab, Argonne, IL 60439 USA. [Dumesic, James A.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA. RP Ribeiro, FH (reprint author), Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA. EM fabio@purdue.edu; millerjt@anl.gov RI BM, MRCAT/G-7576-2011; ID, MRCAT/G-7586-2011; OI Ribeiro, Fabio/0000-0001-7752-461X FU Institute for Atom-efficient Chemical Transformations (IACT), an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; U.S. Department of Energy, Office of Science, and Office of Basic Energy Sciences [DE-AC02-06CH11357]; Department of Energy; MRCAT; Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, U.S. Department of Energy [DE-AC02-06CH11357]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; Laboratory Computing Resource Center (Fusion/LCRC) at Argonne National Laboratory FX This material is based upon work supported as part of the Institute for Atom-efficient Chemical Transformations (IACT), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. 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. J.J. was also supported by the Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, U.S. Department of Energy under Contract DE-AC02-06CH11357. This research used the resources of the National Energy Research Scientific Computing Center (NERSC), which is supported by the Office of Science of the U.S. Department of Energy under Contract DE-AC02-05CH11231 and of the Laboratory Computing Resource Center (Fusion/LCRC) at Argonne National Laboratory. The authors would like to thank M. Cem Akatay for his assistance with the TEM images. NR 35 TC 14 Z9 14 U1 3 U2 127 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD DEC PY 2013 VL 56 IS 18-20 SI SI BP 1814 EP 1828 DI 10.1007/s11244-013-0115-1 PG 15 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA 234DO UT WOS:000325621100023 ER PT J AU Enterkin, JA Kennedy, RM Lu, JL Elam, JW Cook, RE Marks, LD Stair, PC Marshall, CL Poeppelmeier, KR AF Enterkin, James A. Kennedy, Robert M. Lu, Junling Elam, Jeffrey W. Cook, Russell E. Marks, Laurence D. Stair, Peter C. Marshall, Christopher L. Poeppelmeier, Kenneth R. TI Epitaxial Stabilization of Face Selective Catalysts SO TOPICS IN CATALYSIS LA English DT Article DE Epitaxy; Perovskite; Platinum; Heterogeneous catalysis; Hydrogenation; Acrolein ID ATOMIC LAYER DEPOSITION; CRYSTAL-SURFACES; HYDROGENATION; PLATINUM; ACROLEIN; GROWTH; NANOPARTICLES; TEMPERATURE; NANOCUBES; SHAPE AB Selective, active, and robust catalysts are necessary for the efficient utilization of new feedstocks. Face-selective catalysts can precisely modify catalytic properties, but are often unstable under reaction conditions, changing shape and losing selectivity. Herein we report a method for synthesizing stable heterogeneous catalysts in which the morphology and selectivity can be tuned precisely and predictably. Using nanocrystal supports, we epitaxially stabilize specific active phase morphologies. This changes the distribution of active sites of different coordination, which have correspondingly different catalytic properties. Specifically, we utilize the different interfacial free-energies between perovskite titanate nanocube supports with different crystal lattice dimensions and a platinum active phase. By substituting different sized cations into the support, we change the lattice mismatch between the support and the active phase, thereby changing the interfacial free-energy, and stabilizing the active phase in different morphologies in a predictable manner. We correlate these changes in active phase atomic coordination with changes in catalytic performance (activity and selectivity), using the hydrogenation of acrolein as a test reaction. The method is general and can be applied to many nanocrystal supports and active phase combinations. C1 [Enterkin, James A.; Stair, Peter C.; Marshall, Christopher L.; Poeppelmeier, Kenneth R.] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL USA. [Kennedy, Robert M.; Stair, Peter C.; Poeppelmeier, Kenneth R.] Northwestern Univ, Dept Chem, Evanston, IL USA. [Lu, Junling; Elam, Jeffrey W.] Argonne Natl Lab, Div Energy Syst, Lemont, IL USA. [Cook, Russell E.] Argonne Natl Lab, Electron Microscopy Ctr, Lemont, IL USA. [Marks, Laurence D.] Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA. RP Marshall, CL (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL USA. EM marshall@anl.gov RI Lu, Junling/F-3791-2010; Marks, Laurence/B-7527-2009; Marshall, Christopher/D-1493-2015 OI Lu, Junling/0000-0002-7371-8414; Marshall, Christopher/0000-0002-1285-7648 FU Institute for Atom-efficient Chemical Transformations, an Energy Frontier Research Center through the U.S. Department of Energy, Office of Basic Energy Sciences; Northwestern University Institute for Catalysis in Energy Processing through the US Department of Energy, Office of Basic Energy Science [DE-FG02-03-ER15457]; UChicago Argonne, LLC. [DE-AC02-06CH11357] FX The authors thank Mihai Anitescu for assistance with the statistical analysis. This work was funded in part by Institute for Atom-efficient Chemical Transformations, an Energy Frontier Research Center, funded through the U.S. Department of Energy, Office of Basic Energy Sciences; and in part by the Northwestern University Institute for Catalysis in Energy Processing, funded through the US Department of Energy, Office of Basic Energy Science (award number DE-FG02-03-ER15457). The electron microscopy was accomplished at the Electron Microscopy Center for Materials Research at Argonne National Laboratory, a U.S. Department of Energy Office of Science Laboratory operated under Contract No. DE-AC02-06CH11357 by UChicago Argonne, LLC. NR 23 TC 6 Z9 6 U1 4 U2 46 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1022-5528 EI 1572-9028 J9 TOP CATAL JI Top. Catal. PD DEC PY 2013 VL 56 IS 18-20 SI SI BP 1829 EP 1834 DI 10.1007/s11244-013-0118-y PG 6 WC Chemistry, Applied; Chemistry, Physical SC Chemistry GA 234DO UT WOS:000325621100024 ER PT J AU Tian, L Anderson, I Riedemann, T Russell, A Kim, H AF Tian, Liang Anderson, Iver Riedemann, Trevor Russell, Alan Kim, Hyongjune TI Prospects for novel deformation processed Al/Ca composite conductors for overhead high voltage direct current (HVDC) power transmission SO ELECTRIC POWER SYSTEMS RESEARCH LA English DT Article DE Metal-matrix composites (MMCs); High voltage direct current (HVDC); Powder metallurgy; Microstructure; Mechanical properties; Economic analysis ID FRETTING FATIGUE; STRENGTH; MICROSTRUCTURE; ALUMINUM; LINES; DESIGN; STEEL AB In the quest for more efficient long-distance power transmission, High Voltage Direct Current (HVDC) transmission offers a reliable, cost-effective alternative to HVAC for long distance overhead transmission. Development of stronger, more conductive, and lighter conductor materials could lower HVDC construction costs, reduce energy losses, and increase reliability. In this paper, we describe a new deformation processed Al/Ca composite conductor now in development that has the potential to offer substantially lower density, higher strength, and higher conductivity for HVDC than today's conductor materials. This Al/Ca composite has shown promising early corrosion and elevated temperature performance test results, but additional research is needed to determine its fatigue and creep strengths, as well as its susceptibility to electrotransport phenomena and other factors. The design process, production methods, and physical properties of the new composite conductor are discussed. An economic and thermal analysis of this conductor material is also presented. (C) 2013 Elsevier B.V. All rights reserved. C1 [Tian, Liang; Anderson, Iver; Russell, Alan; Kim, Hyongjune] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Tian, Liang; Anderson, Iver; Riedemann, Trevor; Russell, Alan] Iowa State Univ, US Dept Energy, Ames Lab, Ames, IA 50011 USA. RP Tian, L (reprint author), Iowa State Univ, 2220 Hoover Hall, Ames, IA 50011 USA. EM ltian@iastate.edu OI Russell, Alan/0000-0001-5264-0104 FU Iowa State University Research Foundation; Electric Power Research Center of Iowa State University; Department of Energy through Ames Laboratory [DE-AC02-07CH11358]; U.S. DOE [DE-AC02-06CH11357] FX The authors are grateful for the technical help of David Byrd on the production of Ca powder and Microtrac particle size characterization. Special thanks are given to Prof. Stephen Sebo from Ohio State University for a valuable discussion on different types of aluminum conductors. Also, the authors truly appreciate the financial support of the Iowa State University Research Foundation, the Electric Power Research Center of Iowa State University, and the Department of Energy through Ames Laboratory Contract No. DE-AC02-07CH11358, who made this work possible. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. NR 39 TC 3 Z9 3 U1 1 U2 22 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0378-7796 J9 ELECTR POW SYST RES JI Electr. Power Syst. Res. PD DEC PY 2013 VL 105 BP 105 EP 114 DI 10.1016/j.epsr.2013.07.017 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA 225NZ UT WOS:000324970900012 ER PT J AU Castanha, C Torn, MS Germino, MJ Weibel, B Kueppers, LM AF Castanha, C. Torn, M. S. Germino, M. J. Weibel, B. Kueppers, L. M. TI Conifer seedling recruitment across a gradient from forest to alpine tundra: effects of species, provenance, and site SO PLANT ECOLOGY & DIVERSITY LA English DT Article DE common garden; climate gradient; local adaptation; Picea engelmannii; Pinus flexilis; seedling emergence; seedling recruitment; species range boundaries; subalpine forest; treeline ID LOW-TEMPERATURE PHOTOINHIBITION; CLIMATE-CHANGE; DOUGLAS-FIR; ABIES-LASIOCARPA; COMMON GARDEN; FRONT RANGE; POPULATIONS; TIMBERLINE; RESPONSES; TREELINE AB Background: Seedling germination and survival is a critical control on forest ecosystem boundaries, such as at the alpine-treeline ecotone. In addition, while it is known that species respond individualistically to the same suite of environmental drivers, the potential additional effect of local adaptation on seedling success has not been evaluated. Aims: To determine whether local adaptation may influence the position and movement of forest ecosystem boundaries, we quantified conifer seedling recruitment in common gardens across a subalpine forest to alpine tundra gradient at Niwot Ridge, Colorado, USA. Methods: We studied Pinus flexilis and Picea engelmannii grown from seed collected locally at High (3400m a.s.l.) and Low (3060m a.s.l.) elevations. We monitored emergence and survival of seeds sown directly into plots and survival of seedlings germinated indoors and transplanted after snowmelt. Results: Emergence and survival through the first growing season was greater for P. flexilis than P. engelmannii and for Low compared with High provenances. Yet survival through the second growing season was similar for both species and provenances. Seedling emergence and survival tended to be greatest in the subalpine forest and lowest in the alpine tundra. Survival was greater for transplants than for field-germinated seedlings. Conclusions: These results suggest that survival through the first few weeks is critical to the establishment of natural germinants. In addition, even small distances between seed sources can have a significant effect on early demographic performance - a factor that has rarely been considered in previous studies of tree recruitment and species range shifts. C1 [Castanha, C.; Torn, M. S.; Kueppers, L. M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Torn, M. S.] Univ Calif Berkeley, Berkeley, CA 94720 USA. [Germino, M. J.] US Geol Survey, Boise, ID USA. [Weibel, B.] Fed Off Meteorol & Climatol, Zurich, Switzerland. [Kueppers, L. M.] Univ Calif, Merced, CA USA. RP Castanha, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM ccastanha@lbl.gov RI Kueppers, Lara/M-8323-2013; Torn, Margaret/D-2305-2015; Castanha, Cristina/D-3247-2015 OI Kueppers, Lara/0000-0002-8134-3579; Castanha, Cristina/0000-0001-7327-5169 FU Office of Science (BER), US Department of Energy [DE-FG02-07ER64457] FX This research was supported by the Office of Science (BER), US Department of Energy, Grant No. DE-FG02-07ER64457. We thank the Mountain Research Station and Niwot Ridge LTER at the University of Colorado, Boulder for logistical support. Many thanks to S. Ferrenberg for logistical support and to M. Redmond, A. Faist, S. Taylor Smith, S. Love Stowell, A. Allen, M. Anantharaman, W. Baird, S. Barlerin, R. Butz, P. Cuartero, K. Darrow, H. Dole, A. Farnham, H. Finkel, D. Haller, M. Harte, T. Lemieux (CU Boulder Greenhouse), M. McLaughlin (USFS CDA Nursery), A. Peterson, K. Riddel, L. Senkyr, J. Wilkening and X. Zhai, for their valuable assistance constructing exclosures, monitoring cone maturity, collecting, processing and sowing seed, transplanting and surveying seedlings, and entering survey data. F. Zust made the map in Figure 1. J. Harte was instrumental in the initial proposal, experimental design and moral support as well as helping with field work. Any use of trade, product, or firm names is for descriptive purposes only and does not imply endorsement by the US Government. NR 62 TC 9 Z9 9 U1 8 U2 86 PU TAYLOR & FRANCIS LTD PI ABINGDON PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND SN 1755-0874 EI 1755-1668 J9 PLANT ECOL DIVERS JI Plant Ecol. Divers. PD DEC 1 PY 2013 VL 6 IS 3-4 SI SI BP 307 EP 318 DI 10.1080/17550874.2012.716087 PG 12 WC Plant Sciences SC Plant Sciences GA 224QZ UT WOS:000324904500002 ER PT J AU Neumann, RF Bahiana, M Paterno, LG Soler, MAG Sinnecker, JP Wen, JG Morais, PC AF Neumann, R. F. Bahiana, M. Paterno, L. G. Soler, M. A. G. Sinnecker, J. P. Wen, J. G. Morais, P. C. TI Morphology and magnetism of multifunctional nanostructured gamma-Fe2O3 films: Simulation and experiments SO JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS LA English DT Article DE Numerical simulation; Monte Carlo; Dipolar interaction; Multifunctional material ID PHASE-SEPARATION DYNAMICS; MONTE-CARLO; INTERPARTICLE INTERACTIONS; DIPOLAR INTERACTION; NANOPARTICLES; PARTICLES; SYSTEMS; NANOCOMPOSITES; TEMPERATURE; DISORDER AB This paper introduces a new approach for simulating magnetic properties of nanocomposites comprising magnetic particles embedded in a non-magnetic matrix, taking into account the 3D structure of the system in which particles' positions correctly mimic real samples. The proposed approach develops a multistage simulation procedure in which the size and distribution of particles within the hosting matrix is firstly attained by means of the Cell Dynamic System (CDS) model. The 3D structure provided by the CDS step is further employed in a Monte Carlo (MC) simulation of zero-field-cooled/field-cooled (ZFC/FC) and magnetic hysteresis loops (M x H curves) for the system. Simulations are aimed to draw a realistic picture of the as-produced ultra-thin films comprising maghemite nanoparticles dispersed in polyaniline. Comparison (ZFC/FC and M x H curves) between experiments and simulations regarding the maximum of the ZFC curve (T-MAX), remanence (M-R/M-s) and coercivity (H-C) revealed the great accuracy of the multistage approach proposed here while providing information about the system's morphology and magnetic properties. For a typical sample the value we found experimentally for T-MAX (54 K) was very close to the value provided by the simulation (53 K). For the parameters depending on the nanoparticle clustering the experimental values were consistently lower (M-R/M-s = 0.32 and H-C = 210 Oe) than the values we found in the simulation (M-R/M-s = 0.53 and H-C = 274 Oe). Indeed, the approach introduced here is very promising for the design of real magnetic nanocomposite samples with optimized features. (c) 2013 Elsevier B.V. All rights reserved. C1 [Neumann, R. F.; Bahiana, M.] Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, Brazil. [Paterno, L. G.] Univ Brasilia, Inst Quim, BR-70910900 Brasilia, DF, Brazil. [Soler, M. A. G.] Univ Brasilia, Inst Fis, BR-70910900 Brasilia, DF, Brazil. [Sinnecker, J. P.] Ctr Brasileiro Pesquisas Fis, BR-22290180 Rio De Janeiro, RJ, Brazil. [Wen, J. G.] Elect Microscopy Ctr, Div Sci Mat, Argonne Natl Lab, Argonne, IL 60439 USA. RP Neumann, RF (reprint author), Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, Brazil. EM neumann@if.ufrj.br RI Neumann, Rodrigo/D-8111-2013 OI Neumann, Rodrigo/0000-0003-4435-0507 FU CNPq; FAPERJ; MCT-CNPq; FINEP; CAPES; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX R.F. Neumann and M. Bahiana acknowledge support from CNPq and FAPERJ. The financial support from the Brazilian agencies MCT-CNPq, FINEP, CAPES, is also gratefully acknowledged. M.A.G. Soler thanks Professor Steve Granick (Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, USA) for the hospitality in the period from April to June, 2009, and CAPES-Brazil (4410-08-4). The use of Electron Microscopy Center and Research are supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract no. DE-AC02-06CH11357. The authors acknowledge the support of Dr. Michael Marshall (Frederick Seitz Materials Research Laboratory, University of Illinois at Urbana-Champaign, USA) in the TEM measurements, Dr. Emilia C.D. Lima (Universidade Federal de Goias, Brazil) for supplying colloidal samples and Prof. Miguel A. Novak (Universidade Federal do Rio de Janeiro, Brazil) for magnetic characterization facilities. NR 45 TC 3 Z9 4 U1 13 U2 75 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0304-8853 J9 J MAGN MAGN MATER JI J. Magn. Magn. Mater. PD DEC PY 2013 VL 347 BP 26 EP 32 DI 10.1016/j.jmmm.2013.07.054 PG 7 WC Materials Science, Multidisciplinary; Physics, Condensed Matter SC Materials Science; Physics GA 223ND UT WOS:000324811500006 ER PT J AU Mortensen, A Conde, Y Rossoll, A San Marchi, C AF Mortensen, Andreas Conde, Yves Rossoll, Andreas San Marchi, Christopher TI Scaling of conductivity and Young's modulus in replicated microcellular materials SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID OPEN-CELL FOAMS; ISOSTATIC PRESSING DIAGRAMS; ELECTRICAL-CONDUCTIVITY; ELASTIC PROPERTIES; LOW-DENSITY; NONCONDUCTING INCLUSIONS; PERCOLATION THEORY; POROUS-MEDIA; ALUMINUM; MODEL AB Scaling exponents for the conductivity and stiffness of replicated microcellular materials exceed commonly predicted values of 1 and 2. We show here that this is caused by the fact that, in replicated microcellular materials, the solid architecture varies with the relative density: a simple derivation based on the physics of powder consolidation returns and explains the observed scaling behaviour. The same derivation also gives an explanation for Archie's law, known to describe the conductivity of wet soils. C1 [Mortensen, Andreas; Conde, Yves; Rossoll, Andreas] Ecole Polytech Fed Lausanne, Lab Mech Met, CH-1015 Lausanne, Switzerland. [San Marchi, Christopher] Sandia Natl Labs, Livermore, CA 94550 USA. RP Mortensen, A (reprint author), Ecole Polytech Fed Lausanne, Lab Mech Met, CH-1015 Lausanne, Switzerland. EM andreas.mortensen@epfl.ch RI Mortensen, Andreas/L-5078-2015 OI Mortensen, Andreas/0000-0002-8267-2008 FU Swiss National Science Foundation [200020-1182134] FX This work was funded by the Swiss National Science Foundation, Project No. 200020-1182134. The authors thank Dr. Russell Goodall (formerly of our laboratory and now at the University of Sheffield) for the SEM micrograph of replicated microcellular aluminium with spherical pores, and Drs. Russell Goodall, Luc Salvo and Ariane Marmottant for many stimulating discussions on the topic of this contribution. NR 58 TC 2 Z9 2 U1 2 U2 28 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 J9 J MATER SCI JI J. Mater. Sci. PD DEC PY 2013 VL 48 IS 23 BP 8140 EP 8146 DI 10.1007/s10853-013-7626-9 PG 7 WC Materials Science, Multidisciplinary SC Materials Science GA 214DM UT WOS:000324111000011 ER PT J AU Schmidt, RD Case, ED Ni, JE Trejo, RM Lara-Curzio, E Korkosz, RJ Kanatzidis, MG AF Schmidt, Robert D. Case, Eldon D. Ni, Jennifer E. Trejo, Rosa M. Lara-Curzio, Edgar Korkosz, Rachel J. Kanatzidis, Mercouri G. TI High-temperature elastic moduli of thermoelectric SnTe1 +/- x - y SiC nanoparticulate composites SO JOURNAL OF MATERIALS SCIENCE LA English DT Article ID RESONANT ULTRASOUND SPECTROSCOPY; YOUNGS MODULUS; SILICON CARBIDE; LEAD TELLURIDE; POISSONS RATIO; SHEAR MODULUS; CONSTANTS; DEPENDENCE; PBTE; HYDROXYAPATITE AB In waste heat recovery applications, thermoelectric (TE) generators are subjected to thermal gradients and thermal transients, creating mechanical stresses in the TE legs. Such stresses are functions of the elastic moduli of the TE material. For SnTe1 +/- x matrices (where x = 0.0 or 0.016) composite specimens with 0-4 vol% SiC nanoparticle (SiCNP) additions, the elastic moduli (Young's modulus, shear modulus, and Poisson's ratio) were measured by resonant ultrasound spectroscopy from room temperature (RT) to 663 K. The effects of matrix composition and the SiCNP additions on the RT intercepts and the slopes of the elastic modulus as a function of temperature are also discussed. C1 [Schmidt, Robert D.; Case, Eldon D.; Ni, Jennifer E.] Michigan State Univ, E Lansing, MI 48824 USA. [Trejo, Rosa M.; Lara-Curzio, Edgar] Oak Ridge Natl Lab, High Temp Mat Lab, Oak Ridge, TN 37831 USA. [Korkosz, Rachel J.; Kanatzidis, Mercouri G.] Northwestern Univ, Dept Chem, Evanston, IL 60201 USA. RP Case, ED (reprint author), Michigan State Univ, E Lansing, MI 48824 USA. EM casee@egr.msu.edu RI Schmidt, Robert/I-8072-2016 OI Schmidt, Robert/0000-0002-8838-8999 FU Department of Energy, "Revolutionary Materials for Solid State Energy Conversion Center," an Energy Frontiers Research Center; U.S. Department of Energy, Office of Science, Office of Basic energy Sciences [DE-SC0001054]; U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program FX The authors acknowledge the financial support of the Department of Energy, "Revolutionary Materials for Solid State Energy Conversion Center," an Energy Frontiers Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic energy Sciences under award number DE-SC0001054. The authors also acknowledge the use of the equipment high-temperature RUS measurements through the Oak Ridge National Laboratory's High Temperature Materials Laboratory User Program, which is sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Program. NR 52 TC 10 Z9 10 U1 3 U2 71 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0022-2461 EI 1573-4803 J9 J MATER SCI JI J. Mater. Sci. PD DEC PY 2013 VL 48 IS 23 BP 8244 EP 8258 DI 10.1007/s10853-013-7637-6 PG 15 WC Materials Science, Multidisciplinary SC Materials Science GA 214DM UT WOS:000324111000021 ER PT J AU Neary, VS Gunawan, B Hill, C Chamorro, LP AF Neary, Vincent S. Gunawan, Budi Hill, Craig Chamorro, Leonardo P. TI Near and far field flow disturbances induced by model hydrokinetic turbine: ADV and ADP comparison SO RENEWABLE ENERGY LA English DT Article DE Tidal energy; Marine renewable energy; Hydrokinetic turbine; Wake recovery; Acoustic Doppler velocimeter; Acoustic Doppler current profiler ID WAKE AB Wake flows downstream of hydrokinetic turbines are characterized by hub and tip vortices, a velocity deficit and an increase in turbulence intensity. Velocity and turbulence recovery in the wakes of individual turbines constrains the density of turbines in an array and limits the amount of energy that can be produced by a turbine farm. However, few hydrokinetic turbine flow recovery studies have been conducted, especially on the far-field flow characteristics. Nor have studies evaluated the accuracy of acoustic Doppler profiler measurements in the wakes of turbines. The present study examines vertical profiles of mean velocity and turbulence, as well as longitudinal profiles of velocity deficit and turbulence levels measured at the symmetry plane of a model three-blade axial flow turbine in a large open channel flow. Mean velocity and turbulence statistics are measured using an acoustic Doppler velocimeter (ADV) and a pulse coherent acoustic Doppler profiler (ADP). ADV and corrected-ADP derived values of mean velocity, turbulence intensity and root-mean-square velocity constitute a well-documented data set that can be used to validate numerical models simulating the effects of hydrokinetic turbine arrays. We found that 80% of the flow recovery occurred about ten diameters downstream from the rotor plane, which suggests that practical values for longitudinal spacing of turbines should be between ten and fifteen diameters. Significant errors observed in mean velocity and turbulence statistics derived from ADP measurements in the near wake region raise concerns on the use of these instruments for such measurements in lab and field studies. Although the cause of some of the errors requires further investigation, we show that errors in turbulence intensity can be successfully corrected with supplemental ADV measurements. Published by Elsevier Ltd. C1 [Neary, Vincent S.; Gunawan, Budi] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Neary, Vincent S.; Hill, Craig; Chamorro, Leonardo P.] Univ Minnesota, Coll Sci & Engn, St Anthony Falls Lab, Minneapolis, MN 55414 USA. RP Neary, VS (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM vsneary@sandia.gov RI Chamorro, Leonardo/A-4577-2014 FU U.S. Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy, Wind and Water Power Technologies Program; DOE [DE-AC05-00OR22725] FX This research was supported by the U.S. Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy, Wind and Water Power Technologies Program. Oak Ridge National Laboratory is managed by UT-Battelle, LLC for DOE under contract DE-AC05-00OR22725. NR 14 TC 9 Z9 9 U1 3 U2 70 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0960-1481 J9 RENEW ENERG JI Renew. Energy PD DEC PY 2013 VL 60 BP 1 EP 6 DI 10.1016/j.renene.2013.03.030 PG 6 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA 207TY UT WOS:000323628600001 ER PT J AU Colli, A AF Colli, Alessandra TI The role of sodium in photovoltaic devices under high voltage stress: A holistic approach to understand unsolved aspects SO RENEWABLE ENERGY LA English DT Article DE Sodium; High voltage stress; Holistic approach; PRA ID GLASS; CU(IN,GA)SE-2; INDICATORS; MIGRATION; MODULES; RISK; IONS AB The paper reviews the role of sodium in the degradation of PV devices under high voltage stress with the purpose to identify issues still not solved and to introduce a comprehensive method of investigation. If a limited amount of Na diffusion into the CIGS cell structure is beneficial for the cell performance, on the other side when moving in the module structure it could create unpleasant effects, like corrosion and shunts. Soda-lime glass with a concentration of sodium around 13-15% is widely used both as cell substrate and as front layer in PV modules. Glass is not a static material and Na movement is easily activated by different triggering causes (stress, voltage bias, environmental variables). This paper is considered a prelude to further research. For this reason, a methodological approach is outlined, with emphasis on the consideration that PV devices, such as modules, are complex systems of systems. Recalling methodological discussions both in system engineering and in risk analysis, the proposed approach emphasizes the importance to study such complex systems adopting a holistic approach, thus taking into consideration interactions between system components and the surrounding environment. Probabilistic risk analysis (PRA) is suggested as a valid method for representing and understanding the interactions between different system components and environmental factors, while studying system reliability and risks for electricity supply. Published by Elsevier Ltd. C1 Brookhaven Natl Lab, Upton, NY 11973 USA. RP Colli, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM alessandra.colli@gmail.com NR 39 TC 4 Z9 4 U1 0 U2 48 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0960-1481 J9 RENEW ENERG JI Renew. Energy PD DEC PY 2013 VL 60 BP 162 EP 168 DI 10.1016/j.renene.2013.05.007 PG 7 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels SC Science & Technology - Other Topics; Energy & Fuels GA 207TY UT WOS:000323628600018 ER PT J AU Chapman, B Eachempati, D Hernandez, O AF Chapman, Barbara Eachempati, Deepak Hernandez, Oscar TI Experiences Developing the OpenUH Compiler and Runtime Infrastructure SO INTERNATIONAL JOURNAL OF PARALLEL PROGRAMMING LA English DT Article DE Compilers; OpenMP; PGAS; Parallelization ID PARALLEL PROGRAMS; PERFORMANCE; ALGORITHMS; CODE AB The OpenUH compiler is a branch of the open source Open64 compiler suite for C, C++, and Fortran 95/2003, with support for a variety of targets including x86_64, IA-64, and IA-32. For the past several years, we have used OpenUH to conduct research in parallel programming models and their implementation, static and dynamic analysis of parallel applications, and compiler integration with external tools. In this paper, we describe the evolution of the OpenUH infrastructure and how we've used it to carry out our research and teaching efforts. C1 [Chapman, Barbara; Eachempati, Deepak] Univ Houston, Dept Comp Sci, Houston, TX 77204 USA. [Hernandez, Oscar] Oak Ridge Natl Lab, Oak Ridge, TN USA. RP Eachempati, D (reprint author), Univ Houston, Dept Comp Sci, Houston, TX 77204 USA. EM chapman@cs.uh.edu; dreachem@cs.uh.edu; oscar@ornl.gov FU National Science Foundation [CCF-0444468, CCF-0702775, CCF-0833201]; Department of Energy [DE-FC03-01ER25502, DE-FC02-06ER25759]; Total FX We would like to thanks our funding agencies for their support. The work described in this paper was funded by the following grants: National Science Foundation under contracts CCF-0444468, CCF-0702775, CCF-0833201; Department of Energy under contracts DE-FC03-01ER25502, DE-FC02-06ER25759. Support for our CAF implementation was partially sponsored by Total. NR 62 TC 5 Z9 5 U1 1 U2 11 PU SPRINGER/PLENUM PUBLISHERS PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0885-7458 EI 1573-7640 J9 INT J PARALLEL PROG JI Int. J. Parallel Program. PD DEC PY 2013 VL 41 IS 6 SI SI BP 825 EP 854 DI 10.1007/s10766-012-0230-9 PG 30 WC Computer Science, Theory & Methods SC Computer Science GA 195TK UT WOS:000322726300006 ER PT J AU Onar, OC Kobayashi, J Khaligh, A AF Onar, Omar C. Kobayashi, Jonathan Khaligh, Alireza TI A Fully Directional Universal Power Electronic Interface for EV, HEV, and PHEV Applications SO IEEE TRANSACTIONS ON POWER ELECTRONICS LA English DT Article DE Bidirectional dc/dc converters; electric vehicles (EVs); energy storage system; hybrid electric vehicles (HEVs); plug-in hybrid electric vehicles (PHEVs); universal dc/dc converter ID DC-DC CONVERTER; PHASE-SHIFT CONTROL; BUCK-BOOST CONVERTER; PLUG-IN; DC/DC CONVERTER; VOLTAGE RANGE; WIDE INPUT; HYBRID; VEHICLES; INDUCTOR AB This study focuses on a universal power electronic interface that can be utilized in any type of the electric vehicles, hybrid electric vehicles, and plug-in hybrid electric vehicles (PHEVs). Basically, the proposed converter interfaces the energy storage device of the vehicle with the motor drive and the external charger, in case of PHEVs. The proposed converter is capable of operating in all directions in buck or boost modes with a noninverted output voltage (positive output voltage with respect to the input) and bidirectional power flow. C1 [Onar, Omar C.] Oak Ridge Natl Lab, Natl Transportat Res Ctr, Oak Ridge, TN 37831 USA. [Kobayashi, Jonathan] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA. [Khaligh, Alireza] Univ Maryland, Dept Elect & Comp Engn, Power Elect Energy Harvesting & Renewable Energie, College Pk, MD 20742 USA. RP Onar, OC (reprint author), Oak Ridge Natl Lab, Natl Transportat Res Ctr, Oak Ridge, TN 37831 USA. EM onaroc@ornl.gov; jkobayashi@berkeley.edu; khaligh@ece.umd.edu RI Khaligh, Alireza/B-8435-2012; Kobayashi, Junjiro/J-8547-2015 FU U.S. National Science Foundation [0801860, 1157633, 0852013] FX This work was supported by the U.S. National Science Foundation under Grants 0801860, 1157633, and 0852013. Recommended for publication by Associate Editor A. Sathyan. NR 40 TC 19 Z9 19 U1 0 U2 60 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8993 J9 IEEE T POWER ELECTR JI IEEE Trans. Power Electron. PD DEC PY 2013 VL 28 IS 12 SI SI BP 5489 EP 5498 DI 10.1109/TPEL.2012.2236106 PG 10 WC Engineering, Electrical & Electronic SC Engineering GA 163JB UT WOS:000320331000006 ER PT J AU Xu, ZX Jiang, D Li, M Ning, PQ Wang, F Liang, ZX AF Xu, Zhuxian Jiang, Dong Li, Ming Ning, Puqi Wang, Fei (Fred) Liang, Zhenxian TI Development of Si IGBT Phase-Leg Modules for Operation at 200 degrees C in Hybrid Electric Vehicle Applications SO IEEE TRANSACTIONS ON POWER ELECTRONICS LA English DT Article DE High temperature packaging; hybrid electric vehicle (HEV); power module; Si insulated-gate bipolar transistor (IGBT); 200 degrees C ID POWER MODULE; TEMPERATURE; INVERTER; 3-PHASE; ENVIRONMENT; DESIGN AB A Si insulated-gate bipolar transistor (IGBT) phase-leg module is developed for operating at 200 degrees C in hybrid electric vehicle applications utilizing the high temperature packaging technologies and appropriate thermal management. The static and switching electrical characteristics of the fabricated power module are tested at various temperatures, showing that the module can operate reliably with increased but acceptable losses at 200 degrees C. The criterion on thermal performance is given to prevent thermal runaway caused by fast increase of the leakage current during a high temperature operation. Afterward, the thermal management system is designed to meet the criterion, the performance of which is evaluated with experiment. Furthermore, two temperature-sensitive electrical parameters, on-state voltage drop and the switching time, are employed for thermal impedance characterization and the junction temperature measurement during converter operation, respectively. Finally, a 10-kW buck converter prototype composed of the module assembly is built and operated at the junction temperature up to 200 degrees C. The experimental results demonstrate the feasibility of operating Si device-based converters continuously at 200 degrees C. C1 [Xu, Zhuxian; Wang, Fei (Fred)] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37916 USA. [Jiang, Dong] United Technol Res Ctr, E Hartford, CT 06118 USA. [Li, Ming] Magna E Car Syst, Rochester Hills, MI 48309 USA. [Ning, Puqi] Oak Ridge Natl Lab, Natl Transportat Res Ctr, Knoxville, TN 37932 USA. [Liang, Zhenxian] Oak Ridge Natl Lab, Knoxville, TN 37932 USA. RP Xu, ZX (reprint author), Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37916 USA. EM zxu11@utk.edu; jiangdong.tsinghua@gmail.com; mingli.xjtu@gmail.com; ning06@vt.edu; fred.wang@utk.edu; liangz@ornl.gov OI Liang, Zhenxian/0000-0002-2811-0944 FU Department of Energy (DOE) Vehicles Technologies Program through Oak Ridge National Laboratory; DOE under NSF [EEC-1041877] FX This work was supported by the Department of Energy (DOE) Vehicles Technologies Program through Oak Ridge National Laboratory. This work made use of Engineering Research Center Shared Facilities supported by the Engineering Research Center Program of the National Science Foundation and DOE under NSF Award EEC-1041877 and the CURENT Industry Partnership Program. Recommended for publication by Associate Editor S. Lukic. NR 29 TC 13 Z9 13 U1 0 U2 39 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8993 J9 IEEE T POWER ELECTR JI IEEE Trans. Power Electron. PD DEC PY 2013 VL 28 IS 12 SI SI BP 5557 EP 5567 DI 10.1109/TPEL.2013.2242096 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA 163JB UT WOS:000320331000012 ER PT J AU Kisacikoglu, MC Ozpineci, B Tolbert, LM AF Kisacikoglu, Mithat C. Ozpineci, Burak Tolbert, Leon M. TI EV/PHEV Bidirectional Charger Assessment for V2G Reactive Power Operation SO IEEE TRANSACTIONS ON POWER ELECTRONICS LA English DT Article DE Battery charger; electric vehicle; reactive power; vehicle-to-grid (V2G) ID ELECTRIC VEHICLES; BATTERY CHARGER; TOPOLOGIES AB This paper presents a summary of the available single-phase ac-dc topologies used for EV/PHEV, level-1 and -2 on-board charging and for providing reactive power support to the utility grid. It presents the design motives of single-phase on-board chargers in detail and makes a classification of the chargers based on their future vehicle-to-grid usage. The pros and cons of each different ac-dc topology are discussed to shed light on their suitability for reactive power support. This paper also presents and analyzes the differences between charging-only operation and capacitive reactive power operation that results in increased demand from the dc-link capacitor (more charge/discharge cycles and increased second harmonic ripple current). Moreover, battery state of charge is spared from losses during reactive power operation, but converter output power must be limited below its rated power rating to have the same stress on the dc-link capacitor. C1 [Kisacikoglu, Mithat C.] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. [Ozpineci, Burak; Tolbert, Leon M.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Ozpineci, Burak; Tolbert, Leon M.] Univ Tennessee, Knoxville, TN 37996 USA. RP Kisacikoglu, MC (reprint author), Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA. EM mkisacik@utk.edu; burak@ornl.gov; tolbert@utk.edu OI Ozpineci, Burak/0000-0002-1672-3348; Tolbert, Leon/0000-0002-7285-609X FU U.S. Government [DE-AC05-00OR22725] FX This paper was authored by a contractor of the U.S. Government under Contract DE-AC05-00OR22725. Accordingly, the U.S. Government retains a nonexclusive, royalty-free license to publish from the contribution, or allow others to do so, for U.S. Government purposes. NR 29 TC 40 Z9 41 U1 5 U2 50 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8993 J9 IEEE T POWER ELECTR JI IEEE Trans. Power Electron. PD DEC PY 2013 VL 28 IS 12 SI SI BP 5717 EP 5727 DI 10.1109/TPEL.2013.2251007 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA 163JB UT WOS:000320331000026 ER PT J AU Du, XT Yang, Y Liu, J Liu, B Liu, JB Zhong, C Hu, WB AF Du, X. T. Yang, Y. Liu, J. Liu, B. Liu, J. B. Zhong, C. Hu, W. B. TI Surfactant-free and template-free electrochemical approach to prepare well-dispersed Pt nanosheets and their high electrocatalytic activities for ammonia oxidation SO ELECTROCHIMICA ACTA LA English DT Article DE Platinum; Nanosheet; Ammonia oxidation; Electrocatalyst; Surfactant-free ID METHANOL ELECTROOXIDATION; PLATINUM NANOPARTICLES; BINARY-ALLOYS; ELECTRODES; IR; PARTICLES; IMPEDANCE; RU; ME AB A template-free, surfactant-free, simple electrochemical approach has been developed to prepare well-dispersed platinum (Pt) nanosheets. By simply changing the anions from SO42- to Cl- in the electrodeposition solution, the formed Pt deposits is changed from flower-like Pt particles consisting of aggregated Pt nanosheets to well-dispersed Pt nanosheets. The surface morphology and structure of the Pt particles/nanosheets were investigated by the scanning electron microscopy and X-ray diffraction. The amount of the Pt loading was measured by an inductively coupled plasma method. The electrocatalytic activity of the prepared Pt electrocatalysts for ammonia oxidation was characterized by cyclic voltammetry. The result showed that the well-dispersed Pt nanosheets exhibits 112% and 89% increase in the mass activity (MA) for the ammonia oxidation compared with the flower-like Pt particles and commercial Pt/C catalyst, respectively. The much improved MA of the well-dispersed Pt nanosheets is attributed to not only the increased electrochemically active surface area (ECSA), but also the specific activity (SA). For example, the well-dispersed Pt nanosheets shows 88% increase in the SA compared with the commercial Pt/C catalyst. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Du, X. T.; Yang, Y.; Liu, J.; Liu, B.; Zhong, C.; Hu, W. B.] Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China. [Liu, J. B.] Texas A&M Univ Kingsville, Dept Chem, Kingsville, TX 78363 USA. [Liu, J. B.] ALS Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Zhong, C (reprint author), Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China. EM chengz@sjtu.edu.cn RI Zhong, Cheng/E-7733-2012; OI Zhong, Cheng/0000-0003-1852-5860; Liu, Jie/0000-0003-0193-1336; Yang, Yao/0000-0001-7483-927X FU National Science Foundation for Distinguished Young Scholars of China [51125016]; "Chen Guang" project; Shanghai Municipal Education Commission; Shanghai Education Development Foundation [11CG12]; Shanghai Jiao Tong University [IAP5073, IAP6196, IPP7088] FX The authors thank Drs. Y.J. Zhou, S. Xu and W. Li in the Instrumental Analysis Center of Shanghai Jiao Tong University for the ICP and SEM analysis. This work was supported by the National Science Foundation for Distinguished Young Scholars of China (51125016), and partially supported by "Chen Guang" project supported by Shanghai Municipal Education Commission and Shanghai Education Development Foundation (11CG12), and Shanghai Jiao Tong University (IAP5073, IAP6196 and IPP7088). NR 34 TC 14 Z9 14 U1 3 U2 44 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 NOV 30 PY 2013 VL 111 BP 562 EP 566 DI 10.1016/j.electacta.2013.08.042 PG 5 WC Electrochemistry SC Electrochemistry GA 287GX UT WOS:000329531100072 ER PT J AU Venceslau, SS Cort, JR Baker, ES Chu, RK Robinson, EW Dahl, C Saraiva, LM Pereira, IAC AF Venceslau, Sofia S. Cort, John R. Baker, Erin S. Chu, Rosalie K. Robinson, Errol W. Dahl, Christiane Saraiva, Ligia M. Pereira, Ines A. C. TI Redox states of Desulfovibrio vulgaris DsrC, a key protein in dissimilatory sulfite reduction SO BIOCHEMICAL AND BIOPHYSICAL RESEARCH COMMUNICATIONS LA English DT Article DE Dissimilatory sulfite reductase; Desulfovibrio; DsrC; MalPEG; Gel-shift assay ID INSIGHTS; SUBUNIT; EXPRESSION; GENE AB Dissimilatory reduction of sulfite is carried out by the siroheme enzyme DsrAB, with the involvement of the protein DsrC, which has two conserved redox-active cysteines. DsrC was initially believed to be a third subunit of DsrAB. Here, we report a study of the distribution of DsrC in cell extracts to show that, in the model sulfate reducer Desulfovibrio vulgaris, the majority of DsrC is not associated with DsrAB and is thus free to interact with other proteins. In addition, we developed a cysteine-labelling gel-shift assay to monitor the DsrC redox state and behaviour, and procedures to produce the different redox forms. The oxidized state of DsrC with an intramolecular disulfide bond, which is proposed to be a key metabolic intermediate, could be successfully produced for the first time by treatment with arginine. (C) 2013 Elsevier Inc. All rights reserved. C1 [Venceslau, Sofia S.; Saraiva, Ligia M.; Pereira, Ines A. C.] Univ Nova Lisboa, Inst Tecnol Quim & Biol Antonio Xavier, P-2780156 Oeiras, Portugal. [Cort, John R.; Baker, Erin S.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. [Chu, Rosalie K.; Robinson, Errol W.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Dahl, Christiane] Univ Bonn, Inst Mikrobiol & Biotechnol, D-53115 Bonn, Germany. RP Pereira, IAC (reprint author), Inst Tecnol Quim & Biol, Av,Republ EAN, P-2780157 Oeiras, Portugal. EM ipereira@itqb.unl.pt RI Pereira, Ines/C-2748-2009; Venceslau, Sofia/M-2882-2016; OI Pereira, Ines/0000-0003-3283-4520; Venceslau, Sofia/0000-0001-8774-1351; Dahl, Christiane/0000-0001-8288-7546; Saraiva, Ligia/0000-0002-0675-129X FU Fundacao para a Ciencia e Tecnologia (FCT, Portugal); Luso-German Joint Action [A-21/11]; DAAD; CRUP; U.S. Department of Energy's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory; FCT, Portugal [SFRH/BPD/79823/2011]; [PTDC/QUI-BIQ/100591/2008]; [PTDC/BIA-PRO/098224/2008]; [Pest-OE/EQB/LA0004/2011] FX We thank Prof. Adriano Henriques for kindly providing the MalPEG reagent. This work was supported by the PTDC/QUI-BIQ/100591/2008 to I.A.C.P., PTDC/BIA-PRO/098224/2008 to L.M.S., and Pest-OE/EQB/LA0004/2011 to ITQB, funded by Fundacao para a Ciencia e Tecnologia (FCT, Portugal), and by the Luso-German Joint Action (A-21/11) funded by DAAD and CRUP. Mass spectrometry data were acquired in the Environmental Molecular Sciences Laboratory (EMSL), sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research located at Pacific Northwest National Laboratory. S.S.V. is recipient of a fellowship (SFRH/BPD/79823/2011) from FCT, Portugal. NR 19 TC 6 Z9 6 U1 5 U2 13 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0006-291X EI 1090-2104 J9 BIOCHEM BIOPH RES CO JI Biochem. Biophys. Res. Commun. PD NOV 29 PY 2013 VL 441 IS 4 BP 732 EP 736 DI 10.1016/j.bbrc.2013.10.116 PG 5 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA 272BH UT WOS:000328434800007 PM 24211572 ER PT J AU Bauer, RJ Wolff, ID Zuo, XB Lin, HK Trakselis, MA AF Bauer, Robert J. Wolff, Ian D. Zuo, Xiaobing Lin, Hsiang-Kai Trakselis, Michael A. TI Assembly and Distributive Action of an Archaeal DNA Polymerase Holoenzyme SO JOURNAL OF MOLECULAR BIOLOGY LA English DT Article DE DNA polymerase holoenzyme; dynamic processivity; PCNA; archaeal replication; PIP motif ID CELL NUCLEAR ANTIGEN; REPLICATION FACTOR-C; ESCHERICHIA-COLI CLAMP; BETA-SLIDING CLAMP; SULFOLOBUS-SOLFATARICUS; SINGLE-MOLECULE; CRYSTAL-STRUCTURE; ATP HYDROLYSIS; III HOLOENZYME; GAMMA COMPLEX AB The assembly and enzymatic ability of the replication DNA polymerase holoenzyme from Sulfolobus solfataricus (Sso) was investigated using presteady-state fluorescence resonance energy transfer assays coupled with functional and structural studies. Kinetic experiments reveal that ATP binding to replication factor C (RFC) is sufficient for loading the heterotrimeric PCNA123 [proliferating cell nuclear antigen (PCNA)] clamp onto DNA that includes a rate-limiting conformational rearrangement of the complex. ATP hydrolysis is required for favorable recruitment and interactions with the replication polymerase (PolB1) that most likely include clamp closing and RFC dissociation. Surprisingly, the assembled holoenzyme complex synthesizes DNA distributively and with low processivity, unlike most other well-characterized DNA polymerase holoenzyme complexes. We show that PolB1 repeatedly disengages from the DNA template, leaving PCNA123 behind. Interactions with a newly identified C-terminal PCNA-interacting peptide (PIP) motif on PolB1 specifically with PCNA2 are required for holoenzyme formation and continuous re-recruitment during synthesis. The extended tail-like structure of the C-terminal PIP motif in PolB1 is revealed alone and when bound to DNA using small-angle X-ray scattering allowing us to develop a model for the holoenzyme complex. This is the first detailed kinetic description of clamp loading and holoenzyme assembly in crenarchaea and has revealed a novel mode for dynamic processivity that occurs by a polymerase exchange mechanism. This work has important implications for processive DNA replication synthesis and also suggests a potential mechanism for polymerase switching to bypass lesions. (C) 2013 Elsevier Ltd. All rights reserved. C1 [Bauer, Robert J.; Wolff, Ian D.; Lin, Hsiang-Kai; Trakselis, Michael A.] Univ Pittsburgh, Dept Chem, Pittsburgh, PA 15260 USA. [Zuo, Xiaobing] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. RP Trakselis, MA (reprint author), Univ Pittsburgh, Dept Chem, 219 Parkman Ave,801 Chevron, Pittsburgh, PA 15260 USA. EM mtraksel@pitt.edu OI Bauer, Robert/0000-0001-6317-6933; Trakselis, Michael/0000-0001-7054-8475 FU American Cancer Society [RSG-11-049-01-DMC]; U.S. Department of Energy [DE-AC02-06CH11357] FX We thank Rodger Dilla for purifying Sso proteins. We thank Michelle Spiering and Steve Benkovic for providing purified protein samples of the T4 DNA polymerase enzymes. This work was supported by a Research Scholar Grant (RSG-11-049-01-DMC) to M.A.T. from the American Cancer Society. Use of the Advanced Photon Source, an Office of Science User Facility operated for the U.S. Department of Energy Office of Science by Argonne National Laboratory, was supported by the U.S. Department of Energy under Contract No. DE-AC02-06CH11357. NR 78 TC 3 Z9 3 U1 0 U2 10 PU ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD PI LONDON PA 24-28 OVAL RD, LONDON NW1 7DX, ENGLAND SN 0022-2836 EI 1089-8638 J9 J MOL BIOL JI J. Mol. Biol. PD NOV 29 PY 2013 VL 425 IS 23 SI SI BP 4820 EP 4836 DI 10.1016/j.jmb.2013.09.003 PG 17 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 273GF UT WOS:000328522600016 PM 24035812 ER PT J AU Arbing, MA Chan, S Harris, L Kuo, E Zhou, TNT Ahn, CJ Nguyen, L He, QX Lu, JM Menchavez, PT Shin, A Holton, T Sawaya, MR Cascio, D Eisenberg, D AF Arbing, Mark A. Chan, Sum Harris, Liam Kuo, Emmeline Zhou, Tina T. Ahn, Christine J. Lin Nguyen He, Qixin Lu, Jamie Menchavez, Phuong T. Shin, Annie Holton, Thomas Sawaya, Michael R. Cascio, Duilio Eisenberg, David TI Heterologous Expression of Mycobacterial Esx Complexes in Escherichia coli for Structural Studies Is Facilitated by the Use of Maltose Binding Protein Fusions SO PLOS ONE LA English DT Article ID RECOMBINANT PROTEINS; CRYSTAL-STRUCTURE; DNA TRANSFER; TUBERCULOSIS; SOLUBILITY; GENOMICS; SMEGMATIS; SIGNAL; ATTENUATION; SECRETION AB The expression of heteroligomeric protein complexes for structural studies often requires a special coexpression strategy. The reason is that the solubility and proper folding of each subunit of the complex requires physical association with other subunits of the complex. The genomes of pathogenic mycobacteria encode many small protein complexes, implicated in bacterial fitness and pathogenicity, whose characterization may be further complicated by insolubility upon expression in Escherichia coli, the most common heterologous protein expression host. As protein fusions have been shown to dramatically affect the solubility of the proteins to which they are fused, we evaluated the ability of maltose binding protein fusions to produce mycobacterial Esx protein complexes. A single plasmid expression strategy using an N-terminal maltose binding protein fusion to the CFP-10 homolog proved effective in producing soluble Esx protein complexes, as determined by a small-scale expression and affinity purification screen, and coupled with intracellular proteolytic cleavage of the maltose binding protein moiety produced protein complexes of sufficient purity for structural studies. In comparison, the expression of complexes with hexahistidine affinity tags alone on the CFP-10 subunits failed to express in amounts sufficient for biochemical characterization. Using this strategy, six mycobacterial Esx complexes were expressed, purified to homogeneity, and subjected to crystallization screening and the crystal structures of the Mycobacterium abscessus EsxEF, M. smegmatis EsxGH, and M. tuberculosis EsxOP complexes were determined. Maltose binding protein fusions are thus an effective method for production of Esx complexes and this strategy may be applicable for production of other protein complexes. C1 [Arbing, Mark A.; Chan, Sum; Harris, Liam; Kuo, Emmeline; Zhou, Tina T.; Ahn, Christine J.; Lin Nguyen; He, Qixin; Lu, Jamie; Menchavez, Phuong T.; Shin, Annie; Holton, Thomas; Sawaya, Michael R.; Cascio, Duilio; Eisenberg, David] Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. [Eisenberg, David] Univ Calif Los Angeles, David Geffen Sch Med, Dept Biol Chem, Los Angeles, CA 90095 USA. [Eisenberg, David] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90024 USA. RP Eisenberg, D (reprint author), Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. EM david@mbi.ucla.edu OI Sawaya, Michael/0000-0003-0874-9043 FU Howard Hughes Medical Institute; National Institutes of Health [23616-002-06 F3:02, TBSGC R01 (A1068135), TBSGC P01 (AI095208)] FX This work was supported by the Howard Hughes Medical Institute (www.hhmi.org) and National Institutes of Health (www.nih.gov) grants 23616-002-06 F3:02, TBSGC R01 (A1068135), and TBSGC P01 (AI095208). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 64 TC 7 Z9 9 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 NOV 29 PY 2013 VL 8 IS 11 AR e81753 DI 10.1371/journal.pone.0081753 PG 15 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 261MX UT WOS:000327670300048 PM 24312350 ER PT J AU Williams, PT AF Williams, Paul T. TI Dose-Response Relationship of Physical Activity to Premature and Total All-Cause and Cardiovascular Disease Mortality in Walkers SO PLOS ONE LA English DT Article ID CORONARY-HEART-DISEASE; DEATH CERTIFICATE COMPLETION; OF-SPORTS-MEDICINE; BODY-MASS INDEX; VIGOROUS EXERCISE; AMERICAN-COLLEGE; PUBLIC-HEALTH; OLDER-ADULTS; INCIDENT HYPERTENSION; WALKING DISTANCE AB Purpose: To assess the dose-response relationships between cause-specific mortality and exercise energy expenditure in a prospective epidemiological cohort of walkers. Methods: The sample consisted of the 8,436 male and 33,586 female participants of the National Walkers' Health Study. Walking energy expenditure was calculated in metabolic equivalents (METs, 1 MET = 3.5 ml O-2/kg/min), which were used to divide the cohort into four exercise categories: category 1 (<= 1.07 MET-hours/d), category 2 (1.07 to 1.8 MET-hours/d), category 3 (1.8 to 3.6 MET-hours/d), and category 4 (>= 3.6 MET-hours/d). Competing risk regression analyses were use to calculate the risk of mortality for categories 2, 3 and 4 relative to category 1. Results: 22.9% of the subjects were in category 1, 16.1% in category 2, 33.3% in category 3, and 27.7% in category 4. There were 2,448 deaths during the 9.6 average years of follow-up. Total mortality was 11.2% lower in category 2 (P = 0.04), 32.4% lower in category 3 (P < 10(-12)) and 32.9% lower in category 4 (P = 10(-11)) than in category 1. For underlying causes of death, the respective risk reductions for categories 2, 3 and 4 were 23.6% (P = 0.008), 35.2% (P < 10(-5)), and 34.9% (P = 0.0001) for cardiovascular disease mortality; 27.8% (P = 0.18), 20.6% (P = 0.07), and 31.4% (P = 0.009) for ischemic heart disease mortality; and 39.4% (P = 0.18), 63.8% (P = 0.005), and 90.6% (P = 0.002) for diabetes mortality when compared to category 1. For all related mortality (i.e., underlying and contributing causes of death combined), the respective risk reductions for categories 2, 3 and 4 were 18.7% (P = 0.22), 42.5% (P = 0.001), and 57.5% (P = 0.0001) for heart failure; 9.4% (P = 0.56), 44.3% (P = 0.0004), and 33.5% (P = 0.02) for hypertensive diseases; 11.5% (P = 0.38), 41.0% (P < 10(-4)), and 35.5% (P = 0.001) for dysrhythmias: and 23.2% (P = 0.13), 45.8% (P = 0.0002), and 41.1% (P = 0.005) for cerebrovascular diseases when compared to category 1. Conclusions: There are substantial health benefits to exceeding the current exercise guidelines. C1 Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. RP Williams, PT (reprint author), Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA. EM ptwilliams@lbl.gov FU National Heart, Lung, and Blood Institute [HL094717]; Department of Energy [DE-AC03-76SF00098] FX This research was supported by grant HL094717 from the National Heart, Lung, and Blood Institute and was conducted at the Ernest Orlando Lawrence Berkeley National Laboratory (Department of Energy DE-AC03-76SF00098 to the University of California). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 46 TC 14 Z9 15 U1 0 U2 4 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 NOV 29 PY 2013 VL 8 IS 11 AR UNSP e78777 DI 10.1371/journal.pone.0078777 PG 12 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 261MX UT WOS:000327670300004 PM 24312170 ER PT J AU Bullock, RM AF Bullock, R. Morris TI Abundant Metals Give Precious Hydrogenation Performance SO SCIENCE LA English DT Editorial Material ID ASYMMETRIC HYDROGENATION; IRON-AGE; CATALYSIS; MECHANISM C1 Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Richland, WA 99352 USA. RP Bullock, RM (reprint author), Pacific NW Natl Lab, Ctr Mol Electrocatalysis, POB 999,K2-57, Richland, WA 99352 USA. EM morris.bullock@pnnl.gov RI Bullock, R. Morris/L-6802-2016 OI Bullock, R. Morris/0000-0001-6306-4851 NR 14 TC 71 Z9 71 U1 9 U2 85 PU AMER ASSOC ADVANCEMENT SCIENCE PI WASHINGTON PA 1200 NEW YORK AVE, NW, WASHINGTON, DC 20005 USA SN 0036-8075 EI 1095-9203 J9 SCIENCE JI Science PD NOV 29 PY 2013 VL 342 IS 6162 BP 1054 EP 1055 DI 10.1126/science.1247240 PG 2 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 259HS UT WOS:000327518600044 PM 24288322 ER PT J AU Stankovich, JJ Gritti, F Beaver, LA Stevenson, PG Guiochon, G AF Stankovich, Joseph J. Gritti, Fabrice Beaver, Lois Ann Stevenson, Paul G. Guiochon, Georges TI Fast gradient separation by very high pressure liquid chromatography: Reproducibility of analytical data and influence of delay between successive runs SO JOURNAL OF CHROMATOGRAPHY A LA English DT Article DE VHPLC; Gradient elution; Constant pressure gradient; Volume gradient; Thermal equilibrium ID KINETIC PLOT METHOD; GAS-CHROMATOGRAPHY; SENSITIVE DETECTORS; BUFFERED ELUENTS; PERFORMANCE; COLUMNS; REALIZATION; ACCURACY; SYSTEMS; BASES AB Five methods were used to implement fast gradient separations: constant flow rate, constant column-wall temperature, constant inlet pressure at moderate and high pressures (controlled by a pressure controller), and programmed flow constant pressure. For programmed flow constant pressure, the flow rates and gradient compositions are controlled using input into the method instead of the pressure controller. Minor fluctuations in the inlet pressure do not affect the mobile phase flow rate in programmed flow. The reproducibilities of the retention times, the response factors, and the eluted band width of six successive separations of the same sample (9 components) were measured with different equilibration times between 0 and 15 min. The influence of the length of the equilibration time on these reproducibilities is discussed. The results show that the average column temperature may increase from one separation to the next and that this contributes to fluctuation of the results. (C) 2013 Elsevier B.V. All rights reserved. C1 [Stankovich, Joseph J.; Gritti, Fabrice; Beaver, Lois Ann; Stevenson, Paul G.; Guiochon, Georges] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Stankovich, Joseph J.; Gritti, Fabrice; Beaver, Lois Ann; Stevenson, Paul G.; Guiochon, Georges] Oak Ridge Natl Lab, Div Chem & Analyt Sci, Oak Ridge, TN 37831 USA. RP Guiochon, G (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. EM guiochon@utk.edu RI Stevenson, Paul/F-7285-2010 OI Stevenson, Paul/0000-0001-6780-6859 FU University of Tennessee; Oak Ridge National Laboratory FX This work was supported by the cooperative agreement between the University of Tennessee and Oak Ridge National Laboratory. The Agilent 1290 VHPLC, Agilent Ultra Low Dispersion Kit and prototype Microflow volume (600 nL) detector flow cell were loaned to our group by Gerard Rozing and Monika Dittman (Agilent Technologies, Waldbroen, Germany). The Waters Acquity BEH C18 XP (4.6 x 100 mm) was given by Martin Gilar (Water Corporation, Milford, MA, USA). NR 24 TC 3 Z9 3 U1 0 U2 6 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0021-9673 EI 1873-3778 J9 J CHROMATOGR A JI J. Chromatogr. A PD NOV 29 PY 2013 VL 1318 BP 122 EP 133 DI 10.1016/j.chroma.2013.09.069 PG 12 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA 254NN UT WOS:000327172500015 PM 24209296 ER PT J AU Collins, L Kilpatrick, JI Weber, SAL Tselev, A Vlassiouk, IV Ivanov, IN Jesse, S Kalinin, SV Rodriguez, BJ AF Collins, L. Kilpatrick, J. I. Weber, S. A. L. Tselev, A. Vlassiouk, I. V. Ivanov, I. N. Jesse, S. Kalinin, S. V. Rodriguez, B. J. TI Open loop Kelvin probe force microscopy with single and multi-frequency excitation SO NANOTECHNOLOGY LA English DT Article ID CHEMICAL-VAPOR-DEPOSITION; LABEL-FREE; NANOSCALE; GRAPHENE; DEVICES AB Conventional Kelvin probe force microscopy (KPFM) relies on closed loop (CL) bias feedback for the determination of surface potential (SP). However, SP measured by CL-KPFM has been shown to be strongly influenced by the choice of measurement parameters due to non-electrostatic contributions to the input signal of the bias feedback loop. This often leads to systematic errors of several hundred mV and can also result in topographical crosstalk. Here, open loop (OL)-KPFM modes are investigated as a means of obtaining a quantitative, crosstalk free measurement of the SP of graphene grown on Cu foil, and are directly contrasted with CL-KPFM. OL-KPFM operation is demonstrated in both single and multi-frequency excitation regimes, yielding quantitative SP measurements. The SP difference between single and multilayer graphene structures using OL-KPFM was found to be 63 +/- 11 mV, consistent with values previously reported by CL-KPFM. Furthermore, the same relative potential difference between Al2O3-coated graphene and Al2O3-coated Cu was observed using both CL and OL techniques. We observed an offset of 55 mV between absolute SP values obtained by OL and CL techniques, which is attributed to the influence of non-electrostatic contributions to the input of the bias feedback used in CL-KPFM. C1 [Collins, L.; Rodriguez, B. J.] Univ Coll Dublin, Sch Phys, Dublin 4, Ireland. [Collins, L.; Kilpatrick, J. I.; Weber, S. A. L.; Rodriguez, B. J.] Univ Coll Dublin, Conway Inst Biomed & Biomol Res, Dublin 4, Ireland. [Tselev, A.; Ivanov, I. N.; Jesse, S.; Kalinin, S. V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Vlassiouk, I. V.] Oak Ridge Natl Lab, Measurement Sci & Syst Engn Div, Oak Ridge, TN 37831 USA. RP Collins, L (reprint author), Univ Coll Dublin, Sch Phys, Dublin 4, Ireland. EM sergei2@ornl.gov; brian.rodriguez@ucd.ie RI ivanov, ilia/D-3402-2015; Tselev, Alexander/L-8579-2015; Collins, Liam/A-3833-2016; Kalinin, Sergei/I-9096-2012; Jesse, Stephen/D-3975-2016; Vlassiouk, Ivan/F-9587-2010; Weber, Stefan/F-1508-2013; OI ivanov, ilia/0000-0002-6726-2502; Tselev, Alexander/0000-0002-0098-6696; Collins, Liam/0000-0003-4946-9195; Kalinin, Sergei/0000-0001-5354-6152; Jesse, Stephen/0000-0002-1168-8483; Vlassiouk, Ivan/0000-0002-5494-0386; Weber, Stefan/0000-0003-3052-326X; Kilpatrick, Jason/0000-0002-8675-4262 FU UCD Research; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy [CNMS2012-036]; NANOREMEDIES; Programme for Research in Third Level Institutions Cycle 5; European Regional Development Fund; Alexander von Humboldt Foundation; Zurich Instruments; Science Foundation Ireland [SFI07/IN1/B931] FX This publication has emanated from research conducted with the financial support of UCD Research. The research was conducted primarily 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, US Department of Energy (CNMS2012-036). JK acknowledges support provided by NANOREMEDIES, which is funded under the Programme for Research in Third Level Institutions Cycle 5 and co-funded by the European Regional Development Fund. SW acknowledges support from the Alexander von Humboldt Foundation. The authors are grateful to Zurich Instruments for their support. Some of the measurements were performed on equipment funded by Science Foundation Ireland (SFI07/IN1/B931). NR 58 TC 17 Z9 17 U1 4 U2 53 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0957-4484 EI 1361-6528 J9 NANOTECHNOLOGY JI Nanotechnology PD NOV 29 PY 2013 VL 24 IS 47 AR 475702 DI 10.1088/0957-4484/24/47/475702 PG 10 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Science & Technology - Other Topics; Materials Science; Physics GA 249YI UT WOS:000326816600016 PM 24176878 ER PT J AU Shkabko, A Aguirre, MH Kumar, A Kim, Y Jesse, S Waser, R Kalinin, SV Weidenkaff, A AF Shkabko, Andrey Aguirre, Myriam H. Kumar, Amit Kim, Yunseok Jesse, Stephen Waser, Rainer Kalinin, Sergei V. Weidenkaff, Anke TI Surface deformations as a necessary requirement for resistance switching at the surface of SrTiO3:N SO NANOTECHNOLOGY LA English DT Article ID ELECTRON-ENERGY-LOSS; THIN-FILMS; DOPED SRTIO3; TRANSITION-METALS; OXIDES; MEMORY; SPECTROSCOPY; MICROSCOPY AB Atomic force microscopy (AFM), conductive AFM and electrochemical strain microscopy were used to study the topography change at the defect surface of SrTiO3:N, breakdown in the electrical conduction of the tip/sample/electrode system and ionic motion. The IV curves show resistance switching behavior in a voltage range +/- 6 V < U < +/- 10 V and a current of maximum +/- 10 nA. A series of sweeping IV curves resulted in an increase in ionically polarized states (surface charging), electrochemical volume (surface deformations) and sequential formations of stable surface protrusions. The surface deformations are reversible (U < +/- 5 V) without IV pinched hysteresis and remained stable during the resistance switching (U > +/- 6 V), revealing the additional necessity (albeit insufficient due to 50% yield of working cells) of surface protrusion formation for resistance switching memory. C1 [Shkabko, Andrey; Kumar, Amit; Kim, Yunseok; Jesse, Stephen; Kalinin, Sergei V.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Shkabko, Andrey; Aguirre, Myriam H.; Weidenkaff, Anke] Empa, Solid State Chem & Catalysis, CH-8600 Dubendorf, Switzerland. [Shkabko, Andrey; Waser, Rainer] Forschungszentrum Julich, Peter Grunberg Inst PGI 7, D-52425 Julich, Germany. [Kim, Yunseok] Sungkyunkwan Univ, Sch Adv Mat Sci & Engn, Suwon 440746, Gyeonggi Do, South Korea. RP Shkabko, A (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. EM shkabko@gmail.com RI Kumar, Amit/C-9662-2012; Weidenkaff, Anke/B-7808-2014; Waser, Rainer/J-6103-2013; Aguirre, Myriam /F-4207-2012; Kalinin, Sergei/I-9096-2012; Jesse, Stephen/D-3975-2016 OI Kumar, Amit/0000-0002-1194-5531; Weidenkaff, Anke/0000-0002-7021-1765; Waser, Rainer/0000-0002-9080-8980; Aguirre, Myriam /0000-0002-1296-4793; Kalinin, Sergei/0000-0001-5354-6152; Jesse, Stephen/0000-0002-1168-8483 FU SNF [IZK0Z2_136644/1]; US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX A Shkabko acknowledges SNF for Grant Number: IZK0Z2_136644/1. Research was supported (SVK, YK) by the US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. A portion of this research was conducted at the Center for Nanophase Materials Sciences (SVK, SJ, AK) at Oak Ridge National Laboratory which is sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. We are very thankful to Dr Peng Wang for the operation of Daresbury Nion microscope and Professor Ursel Bangert for fruitful discussions NR 50 TC 0 Z9 0 U1 2 U2 33 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0957-4484 EI 1361-6528 J9 NANOTECHNOLOGY JI Nanotechnology PD NOV 29 PY 2013 VL 24 IS 47 AR 475701 DI 10.1088/0957-4484/24/47/475701 PG 9 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Science & Technology - Other Topics; Materials Science; Physics GA 249YI UT WOS:000326816600015 PM 24176802 ER PT J AU Glimm, J Sharp, DH Kaman, T Lim, H AF Glimm, James Sharp, David H. Kaman, Tulin Lim, Hyunkyung TI New directions for Rayleigh-Taylor mixing SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Article DE mixing layer; turbulent diffusion; front tracking; Rayleigh-Taylor mixing ID BUBBLE MERGER MODEL; FRONT TRACKING; INSTABILITY; SIMULATIONS; DYNAMICS; SCHEME; RATES; FLOW AB We study the Rayleigh-Taylor (RT) mixing layer, presenting simulations in agreement with experimental data. This problem is an idealized subproblem of important scientific and engineering problems, such as gravitationally induced mixing in oceanography and performance assessment for inertial confinement fusion. Engineering codes commonly achieve correct simulations through the calibration of adjustable parameters. In this sense, they are interpolative and not predictive. As computational science moves from the interpolative to the predictive and reduces the reliance on experiment, the quality of decision making improves. The diagnosis of errors in a multi-parameter, multi-physics setting is daunting, so we address this issue in the proposed idealized setting. The validation tests presented are thus a test for engineering codes, when used for complex problems containing RT features. The RT growth rate, characterized by a dimensionless but non-universal parameter a, describes the outer edge of the mixing zone. Increasingly accurate front tracking/large eddy simulations reveal the non-universality of the growth rate and agreement with experimental data. Increased mesh resolution allows reduction in the role of key subgrid models. We study the effect of long-wavelength perturbations on the mixing growth rate. A self-similar power law for the initial perturbation amplitudes is here inferred from experimental data. We show a maximum +/-5% effect on the growth rate. Large (factors of 2) effects, as predicted in some models and many simulations, are inconsistent with the experimental data of Youngs and co-authors. The inconsistency of the model lies in the treatment of the dynamics of bubbles, which are the shortest-wavelength modes for this problem. An alternative theory for this shortest wavelength, based on the bubble merger model, was previously shown to be consistent with experimental data. C1 [Glimm, James; Kaman, Tulin; Lim, Hyunkyung] SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA. [Glimm, James] Brookhaven Natl Lab, Computat Sci Ctr, Upton, NY 11793 USA. [Sharp, David H.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Kaman, T (reprint author), SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA. EM tkaman@ams.sunysb.edu FU US Department of Energy [DE-FC02-06-ER25770, DE-FG07-07ID14889, DE-FC52-08NA28614, DE-AC07-05ID14517]; Army Research Organization [W911NF0910306]; Department of Energy [DE-AC52-06NA25396]; Office of Science of the US Department of Energy [DE-AC02-06CH11357] FX This research was supported in part by the US Department of Energy grants nos. DE-FC02-06-ER25770, DE-FG07-07ID14889, DE-FC52-08NA28614 and DE-AC07-05ID14517 and the Army Research Organization grant no. W911NF0910306. The work of D. H. S. was supported by the Department of Energy under contract no. DE-AC52-06NA25396. This research used resources of the Argonne Leadership Computing Facility at Argonne National Laboratory, which is supported by the Office of Science of the US Department of Energy under contract DE-AC02-06CH11357. NR 43 TC 10 Z9 10 U1 0 U2 10 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 1364-503X EI 1471-2962 J9 PHILOS T R SOC A JI Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. PD NOV 28 PY 2013 VL 371 IS 2003 SI SI AR 20120183 DI 10.1098/rsta.2012.0183 PG 17 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 298GZ UT WOS:000330313500003 PM 24146006 ER PT J AU Grinstein, FF Gowardhan, AA Ristorcelli, JR AF Grinstein, F. F. Gowardhan, A. A. Ristorcelli, J. R. TI Implicit large eddy simulation of shock-driven material mixing SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Review DE shock driven; turbulent mixing; large eddy simulation; implicit large eddy simulation ID RICHTMYER-MESHKOV INSTABILITY; INITIAL CONDITIONS; TURBULENT FLOWS; DEPENDENCE; DYNAMICS; RESHOCK AB Under-resolved computer simulations are typically unavoidable in practical turbulent flow applications exhibiting extreme geometrical complexity and a broad range of length and time scales. An important unsettled issue is whether filtered-out and subgrid spatial scales can significantly alter the evolution of resolved larger scales of motion and practical flow integral measures. Predictability issues in implicit large eddy simulation of under-resolved mixing of material scalars driven by under-resolved velocity fields and initial conditions are discussed in the context of shock-driven turbulent mixing. The particular focus is on effects of resolved spectral content and interfacial morphology of initial conditions on transitional and late-time turbulent mixing in the fundamental planar shock-tube configuration. C1 [Grinstein, F. F.; Gowardhan, A. A.; Ristorcelli, J. R.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Grinstein, FF (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM fgrinstein@lanl.gov FU LANL Laboratory Directed Research and Development Programme on 'turbulence by design' [20090058DR]; LDRD Programme on 'LES modelling for predictive simulations of material mixing' [20100441ER] FX This work was made possible by funding from the LANL Laboratory Directed Research and Development Programme on 'turbulence by design' through directed research project number 20090058DR, and from the LDRD Programme on 'LES modelling for predictive simulations of material mixing' through exploratory research project number 20100441ER. NR 42 TC 1 Z9 1 U1 2 U2 10 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 1364-503X EI 1471-2962 J9 PHILOS T R SOC A JI Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. PD NOV 28 PY 2013 VL 371 IS 2003 SI SI AR 20120217 DI 10.1098/rsta.2012.0217 PG 14 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 298GZ UT WOS:000330313500007 PM 24146010 ER PT J AU Livescu, D AF Livescu, D. TI Numerical simulations of two-fluid turbulent mixing at large density ratios and applications to the Rayleigh-Taylor instability SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Review DE mixing; turbulence; Rayleigh-Taylor instability; molecular dynamics; lattice Boltzmann method; direct numerical simulations ID LATTICE BOLTZMANN METHOD; MISCIBLE FLUIDS; IA-SUPERNOVAE; MOLECULAR-DYNAMICS; SELF-SIMILARITY; LARGE-EDDY; FLOWS; TRANSITION; MODEL; PERTURBATIONS AB A tentative review is presented of various approaches for numerical simulations of two-fluid gaseous mixtures at high density ratios, as they have been applied to the Rayleigh-Taylor instability (RTI). Systems exhibiting such RTI behaviour extend from atomistic sizes to scales where the continuum approximation becomes valid. Each level of description can fit into a hierarchy of theoretical models and the governing equations appropriate for each model, with their assumptions, are presented. In particular, because the compressible to incompressible limit of the Navier-Stokes equations is not unique and understanding compressibility effects in the RTI critically depends on having the appropriate basis for comparison, two relevant incompressible limits are presented. One of these limits has not been considered before. Recent results from RTI simulations, spanning the levels of description presented, are reviewed in connection to the material mixing problem. Owing to the computational limitations, most in-depth RTI results have been obtained for the incompressible case. Two such results, concerning the asymmetry of the mixing and small-scale anisotropy anomaly, as well as the possibility of a mixing transition in the RTI, are surveyed. New lines for further investigation are suggested and it is hoped that bringing together such diverse levels of description may provide new ideas and increased motivation for studying such flows. C1 Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Livescu, D (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. EM livescu@lanl.gov OI Livescu, Daniel/0000-0003-2367-1547 FU LDRD programme at Los Alamos National Laboratory [20090058DR] FX This publication was made possible in part by funding from the LDRD programme at Los Alamos National Laboratory through project number 20090058DR. NR 97 TC 17 Z9 17 U1 0 U2 22 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 1364-503X EI 1471-2962 J9 PHILOS T R SOC A JI Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. PD NOV 28 PY 2013 VL 371 IS 2003 SI SI AR 20120185 DI 10.1098/rsta.2012.0185 PG 23 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 298GZ UT WOS:000330313500004 PM 24146007 ER PT J AU Prestridge, K Orlicz, G Balasubramanian, S Balakumar, BJ AF Prestridge, Katherine Orlicz, Gregory Balasubramanian, Sridhar Balakumar, B. J. TI Experiments of the Richtmyer-Meshkov instability SO PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES LA English DT Review DE shock-induced turbulence; mixing; instability; experiments ID PARTICLE IMAGE VELOCIMETRY; SHOCK-TUBE EXPERIMENTS; SINGLE-MODE; RAYLEIGH-TAYLOR; INITIAL CONDITIONS; AIR/SF6 INTERFACE; FLUID LAYER; GROWTH; FLOW; WAVE AB The Richtmyer-Meshkov instability is caused by a shock interacting with a density-stratified interface. The mixing of the fluids is driven by vorticity created by the interaction of the density and pressure gradients. Because the flow is shock driven, the ensuing mixing occurs rapidly, making experimental measurements difficult. Over the past 10 years, there have been significant improvements in the experimental techniques used in shock-driven mixing flows. Many of these improvements have been driven by modelling and simulation efforts, and others have been driven by technology. High-resolution measurements of turbulence quantities are needed to advance our understanding of shock-driven flows, and this paper reviews the current state of experimental diagnostics, as well as paths forward in studying shock-driven mixing and turbulence. C1 [Prestridge, Katherine; Orlicz, Gregory; Balasubramanian, Sridhar; Balakumar, B. J.] Los Alamos Natl Lab, Div Phys, Los Alamos, NM 87545 USA. RP Prestridge, K (reprint author), Los Alamos Natl Lab, Div Phys, Los Alamos, NM 87545 USA. EM kpp@lanl.gov RI Prestridge, Kathy/C-1137-2012 OI Prestridge, Kathy/0000-0003-2425-5086 FU Department of Energy [DE-AC52-06NA25396] FX This work was supported by the Department of Energy under contract no. DE-AC52-06NA25396. NR 51 TC 7 Z9 9 U1 1 U2 9 PU ROYAL SOC PI LONDON PA 6-9 CARLTON HOUSE TERRACE, LONDON SW1Y 5AG, ENGLAND SN 1364-503X EI 1471-2962 J9 PHILOS T R SOC A JI Philos. Trans. R. Soc. A-Math. Phys. Eng. Sci. PD NOV 28 PY 2013 VL 371 IS 2003 SI SI AR 20120165 DI 10.1098/rsta.2012.0165 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 298GZ UT WOS:000330313500001 PM 24146004 ER PT J AU Shkrob, IA Marin, TW AF Shkrob, Ilya A. Marin, Timothy W. TI Radiation Stability of Cations in Ionic Liquids. 4. Task-Specific Antioxidant Cations for Nuclear Separations and Photolithography SO JOURNAL OF PHYSICAL CHEMISTRY B LA English DT Article ID INDUCED REDOX REACTIONS; CHEMICALLY AMPLIFIED RESISTS; SOLUBILIZING METAL-OXIDES; TRIARYLSULFONIUM SALTS; PHOTOBASE GENERATORS; GAMMA-IRRADIATION; IMIDAZOLIUM SALTS; PULSE-RADIOLYSIS; CONSTITUENT IONS; CHEMISTRY AB Three families of "task-specific" antioxidant organic cations that include designated sites to facilitate deprotonation following electronic excitation and ionization have been introduced. The deprotonation from the excited state is reversible, leading to minimal damage of the cation, whereas the deprotonation from the oxidized cation yields persistent aroxyl and trityl radicals. This protection improves radiation stability of ionic compounds in 2.5 MeV electron beam radiolysis. Apart from the use of such cations as structural components of room temperature ionic liquid (IL) diluents for nuclear separations, their ionic compounds involving bases of superacids are well suited for use as chemically amplified acid generator resists in electron beam lithography and extreme ultraviolet photolithography. C1 [Shkrob, Ilya A.; Marin, Timothy W.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. [Marin, Timothy W.] Benedictine Univ, Dept Chem, Lisle, IL 60532 USA. RP Shkrob, IA (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM shkrob@anl.gov FU US-DOE Office of Science, Division of Chemical Sciences, Geosciences and Biosciences [DE-AC02-06CH11357] FX We thank S. Chemerisov, R. Lowers, D. Quigley, S. Lopyldnski, and J. Muntean for technical support. The work at Argonne was supported by the US-DOE Office of Science, Division of Chemical Sciences, Geosciences and Biosciences under Contract Nos. DE-AC02-06CH11357. Programmatic support via a DOE SISGR grant "An Integrated Basic Research Program for Advanced Nuclear Energy Separations Systems Based on Ionic Liquids" is gratefully acknowledged. NR 65 TC 5 Z9 5 U1 2 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1520-6106 J9 J PHYS CHEM B JI J. Phys. Chem. B PD NOV 28 PY 2013 VL 117 IS 47 BP 14797 EP 14807 DI 10.1021/jp408252n PG 11 WC Chemistry, Physical SC Chemistry GA 296BM UT WOS:000330160100022 PM 24245685 ER PT J AU Ye, XG Cui, ST de Almeida, VF Khomami, B AF Ye, Xianggui Cui, Shengting de Almeida, Valmor F. Khomami, Bamin TI Molecular Simulation of Water Extraction into a Tri-n-Butylphosphate/n-Dodecane Solution SO JOURNAL OF PHYSICAL CHEMISTRY B LA English DT Article ID NORMAL-BUTYL PHOSPHATE; NITRIC-ACID; TRIBUTYL-PHOSPHATE; DYNAMICS SIMULATION; COMPLEX-FORMATION; URANYL-NITRATE; EQUILIBRIA; SYSTEM; DILUENT; LIQUID AB Molecular dynamics simulations were performed to investigate water extraction into a solution of 30 vol % tri-n-butylphosphate (TBP) in n-dodecane. Our computational results indicate that the TBP electric dipole moment has a significant effect on the predicted water solubility. A larger TBP dipole moment decreases the aqueous organic interfacial tension, leading to increased roughness of the aqueous organic interface. Interfacial roughness disrupts the interfacial water hydrogen bonding structure, resulting in a presence of dangling water molecules at the interface. The increased interfacial roughness enhances the probability of water molecules breaking away from the aqueous phase and migrating into the organic bulk phase. By varying the atomic partial charges of the TBP molecules to reproduce a dipole moment close to the experimentally measured value, we were able to predict water solubility in close agreement with experimental measurements. In addition, our simulation results reveal the detailed molecular mechanism of the water extraction process, and the various structural forms of water molecules both at the interface and in the bulk organic phase. C1 [Ye, Xianggui; Cui, Shengting; Khomami, Bamin] Univ Tennessee, MRAIL, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [de Almeida, Valmor F.] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA. RP Cui, ST (reprint author), Univ Tennessee, MRAIL, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. EM scui@utk.edu; dealmeidav@ornl.gov; bkhomami@utk.edu RI de Almeida, Valmor/P-5498-2016 OI de Almeida, Valmor/0000-0003-0899-695X FU U.S. Department of Energy, Office of Nuclear Energy under the Nuclear Energy University Program (DOE-NEUP) [DE-AC07-051D14517]; DOE [DE-AC05-00OR22725] FX This work was supported by the U.S. Department of Energy, Office of Nuclear Energy under the Nuclear Energy University Program (DOE-NEUP), Contract Number DE-AC07-051D14517. Computing resources used at the Center for Advanced Modeling and Simulation at the Idaho National Laboratory in collaboration with the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program and the Fuel Cycle Technology Separations and Waste Forms Campaign of the Nuclear Energy Office of DOE are greatly appreciated. The Oak Ridge National Laboratory is managed by UT-Battelle, LLC for the DOE under Contract No. DE-AC05-00OR22725. NR 21 TC 6 Z9 6 U1 1 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1520-6106 J9 J PHYS CHEM B JI J. Phys. Chem. B PD NOV 28 PY 2013 VL 117 IS 47 BP 14835 EP 14841 DI 10.1021/jp409332b PG 7 WC Chemistry, Physical SC Chemistry GA 296BM UT WOS:000330160100026 PM 24219509 ER PT J AU Tenney, CM Cygan, RT AF Tenney, Craig M. Cygan, Randall T. TI Analysis of Molecular Clusters in Simulations of Lithium-Ion Battery Electrolytes SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID ETHYLENE CARBONATE; PROPYLENE CARBONATE; DYNAMICS SIMULATIONS; LI+; SOLVATION; DIFFUSION; MIXTURES; SOLVENTS; LIPF6; NMR AB Graph theoretic tools were used to identify and classify clusters of ions and solvent molecules in molecular dynamics simulations of lithium-ion battery electrolytes. Electrolytes composed of various concentrations of LiPF6 dissolved in ethylene carbonate (EC), dimethylene carbonate (DMC), or a 1:1 EC/DMC mixture were simulated at multiple temperatures using classical molecular dynamics. Contrary to Nernst-Einstein theory but consistent with experiment, pure DMC systems had the greatest diffusivity but the lowest conductivity. This disagreement with Nernst-Einstein theory is explained by the observed clustering behavior, which found that systems with pure EC as a solvent formed ion clusters with nonzero charge, whereas systems with pure DMC as a solvent formed primarily neutral clusters. C1 [Tenney, Craig M.; Cygan, Randall T.] Sandia Natl Labs, Albuquerque, NM 87123 USA. RP Tenney, CM (reprint author), Sandia Natl Labs, Albuquerque, NM 87123 USA. EM cmtenne@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Laboratory Directed Research and Development program of Sandia National Laboratories FX Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. This work was supported by the Laboratory Directed Research and Development program of Sandia National Laboratories. NR 36 TC 8 Z9 8 U1 0 U2 43 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 NOV 28 PY 2013 VL 117 IS 47 BP 24673 EP 24684 DI 10.1021/jp4039122 PG 12 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 263MM UT WOS:000327812700002 ER PT J AU Wang, HX Butorin, SM Young, AT Guo, JH AF Wang, Hongxin Butorin, Sergei M. Young, Anthony T. Guo, Jinghua TI Nickel Oxidation States and Spin States of Bioinorganic Complexes from Nickel L-edge X-ray Absorption and Resonant Inelastic X-ray Scattering SO JOURNAL OF PHYSICAL CHEMISTRY C LA English DT Article ID ELECTRONIC-STRUCTURE; FLUORESCENCE SPECTROSCOPY; EMISSION-SPECTROSCOPY; ACTIVE-SITE; HYDROGENASES; MYOGLOBIN AB Soft X-ray absorption spectroscopy (XAS) and resonant inelastic X-ray scattering (RIXS) have been performed on several nickel-containing bioinorganic complexes. RIXS spectral features are shown to be informative and diagnostic for the different oxidation states (Ni-II vs Ni-III) and spin states (high spin Ni-II vs low spin Ni-II) in these bioinorganic systems. In addition to the experimental results, multiplet simulation has also been performed to assist in understanding the observed XAS and RIXS features. These results demonstrate the power and complementarity of RIXS in identifying the electronic states for covalent and biorelevant complexes for the first time and pave the way for potential RIXS application to real biological systems. C1 [Wang, Hongxin] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. [Wang, Hongxin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Butorin, Sergei M.] Uppsala Univ, Dept Phys & Astron, SE-75120 Uppsala, Sweden. [Young, Anthony T.; Guo, Jinghua] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Guo, Jinghua] Univ Calif Santa Cruz, Dept Chem & Biochem, Santa Cruz, CA 95064 USA. RP Wang, HX (reprint author), Univ Calif Davis, Dept Chem, Davis, CA 95616 USA. EM hxwang2@lbl.gov; jguo@lbl.gov FU U.S. Department of Energy, Office of Biological and Environmental Research; National Institutes of Health [GM-65440]; U.S. Department of Energy [DE-AC02-05CH11231] FX This research is part of the Advanced Biological Experimental X-ray spectroscopy (ABEX) program, which is supported by the U.S. Department of Energy, Office of Biological and Environmental Research. The research is also supported by the National Institutes of Health (GM-65440 to Dr. Stephen P. Cramer in UC Davis). The work at the ALS is supported by the U.S. Department of Energy under the Contract No. DE-AC02-05CH11231. The authors also thank Dr. Cramer in UC Davis for the overall support, Dr. C. G. Riordon in University of Delaware, Dr. Kun Wang in ExxonMobil Research and Engineering Co, and Dr. T. J. Collins in Carnegie Mellon University for providing [PhTttBu]NiICO (1), (Ph4As)2NiII[S2C2 (CF3)2] (3), and macrocyclic tetraamide NiIII complex (4) samples. NR 44 TC 3 Z9 3 U1 8 U2 38 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 NOV 28 PY 2013 VL 117 IS 47 BP 24767 EP 24772 DI 10.1021/jp402404b PG 6 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA 263MM UT WOS:000327812700014 ER PT J AU Beaton, DA Christian, T Alberi, K Mascarenhas, A Mukherjee, K Fitzgerald, EA AF Beaton, D. A. Christian, T. Alberi, K. Mascarenhas, A. Mukherjee, K. Fitzgerald, E. A. TI Determination of the direct to indirect bandgap transition composition in AlxIn1-xP SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID LIGHT-EMITTING-DIODES AB AlxIn1-xP semiconductor alloys grown by metalorganic chemical vapor deposition on InGaAs graded buffer layers with varied aluminum compositions that span the transition from a direct to indirect semiconductor alloy are explored. The direct and indirect band gap transitions are observed in a single AlxIn1-xP sample with 40.8% allowing for a precise determination of the direct-indirect cross-over composition, x(c). The direct and indirect nature of observed luminescence peaks is verified using time-resolved photoluminescence. At low temperatures, x(c) is determined to be 40.5% at a corresponding direct band gap energy of 2.34 eV. (C) 2013 AIP Publishing LLC. C1 [Beaton, D. A.; Christian, T.; Alberi, K.; Mascarenhas, A.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Mukherjee, K.; Fitzgerald, E. A.] MIT, Cambridge, MA 02139 USA. RP Beaton, DA (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM daniel.beaton@nrel.gov FU DOE, Office of Basic Energy Sciences [DE-AC36-08GO28308]; Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF) [DEAC05-06OR23100] FX This research was supported by the DOE, Office of Basic Energy Sciences under DE-AC36-08GO28308 (material growth and characterization). T. C. acknowledges support from the Department of Energy Office of Science Graduate Fellowship Program (DOE SCGF), made possible in part by the American Recovery and Reinvestment Act of 2009, administered by ORISE-ORAU under Control No. DEAC05-06OR23100. NR 15 TC 4 Z9 4 U1 3 U2 14 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0021-8979 EI 1089-7550 J9 J APPL PHYS JI J. Appl. Phys. PD NOV 28 PY 2013 VL 114 IS 20 AR 203504 DI 10.1063/1.4833540 PG 4 WC Physics, Applied SC Physics GA 261XI UT WOS:000327697600010 ER PT J AU Bondi, RJ Desjarlais, MP Thompson, AP Brennecka, GL Marinella, MJ AF Bondi, Robert J. Desjarlais, Michael P. Thompson, Aidan P. Brennecka, Geoff L. Marinella, Matthew J. TI Electrical conductivity in oxygen-deficient phases of tantalum pentoxide from first-principles calculations SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; 1ST PRINCIPLES; THIN-FILMS; METALS; VACANCY; TA2O5; TRANSITION; MEMRISTOR AB We apply first-principles density-functional theory (DFT) calculations, ab-initio molecular dynamics, and the Kubo-Greenwood formula to predict electrical conductivity in Ta2Ox (0 <= x <= 5) as a function of composition, phase, and temperature, where additional focus is given to various oxidation states of the O monovacancy (V-O(n); n = 0,1+,2+). In the crystalline phase, our DFT calculations suggest that V-O(0) prefers equatorial O sites, while V-O(1+) and V-O(2+) are energetically preferred in the O cap sites of TaO7 polyhedra. Our calculations of DC conductivity at 300 K agree well with experimental measurements taken on Ta2Ox thin films (0.18 <= x <= 4.72) and bulk Ta2O5 powder-sintered pellets, although simulation accuracy can be improved for the most insulating, stoichiometric compositions. Our conductivity calculations and further interrogation of the O-deficient Ta2O5 electronic structure provide further theoretical basis to substantiate V-O(0) as a donor dopant in Ta2O5. Furthermore, this dopant-like behavior is specific to the neutral case and not observed in either the 1+ or 2+ oxidation states, which suggests that reduction and oxidation reactions may effectively act as donor activation and deactivation mechanisms, respectively, for V-O(n) in Ta2O5. (C) 2013 AIP Publishing LLC. C1 [Bondi, Robert J.; Desjarlais, Michael P.; Thompson, Aidan P.; Brennecka, Geoff L.; Marinella, Matthew J.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Bondi, RJ (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA. EM rjbondi@sandia.gov RI Brennecka, Geoff/J-9367-2012 OI Brennecka, Geoff/0000-0002-4476-7655 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 This work was supported by the Laboratory Directed Research and Development program at Sandia National Laboratories. 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 also thank Mia Blea for fabrication and characterization of Ta2O5 pellets and Jim Stevens for sputter deposition of the Ta2Ox thin films. Barney Doyle, Michael Brumbach, and Andrew Lohn are also appreciated for their contributions to experimental characterization of the Ta2Ox thin film stoichiometries. NR 62 TC 13 Z9 13 U1 3 U2 77 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0021-8979 EI 1089-7550 J9 J APPL PHYS JI J. Appl. Phys. PD NOV 28 PY 2013 VL 114 IS 20 AR 203701 DI 10.1063/1.4829900 PG 16 WC Physics, Applied SC Physics GA 261XI UT WOS:000327697600017 ER PT J AU Dai, ZR Crowhurst, JC Grant, CD Knight, KB Tang, V Chernov, AA Cook, EG Lotscher, JP Hutcheon, ID AF Dai, Z. R. Crowhurst, J. C. Grant, C. D. Knight, K. B. Tang, V. Chernov, A. A. Cook, E. G. Lotscher, J. P. Hutcheon, I. D. TI Exploring high temperature phenomena related to post-detonation using an electric arc SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID SURFACE-TENSION; URANIUM; PARTICLES; DEBRIS; SI AB We report a study of materials recovered from a uranium-containing plasma generated by an electric arc. The device used to generate the arc is capable of sustaining temperatures of an eV or higher for up to 100 mu s. Samples took the form of a 4 mu m-thick U-238 film deposited onto 8 pairs of 17 mu m-thick Cu electrodes supported on a 25 mu m-thick Kapton backing and sandwiched between glass plates. Materials recovered from the glass plates and around the electrode tips after passage of an arc were characterized using scanning and transmission electron microscopy. Recovered materials included a variety of crystalline compounds (e. g., UO2, UC2, UCu5,) as well as mixtures of uranium and amorphous glass. Most of the materials collected on the glass plates took the form of spherules having a wide range of diameters from tens of nanometers to tens of micrometers. The composition and size of the spherules depended on location, indicating different chemical and physical environments. A theoretical analysis we have carried out suggests that the submicron spherules presumably formed by deposition during the arc discharge, while at the same time the glass plates were strongly heated due to absorption of plasma radiation mainly by islands of deposited metals (Cu, U). The surface temperature of the glass plates is expected to have risen to similar to 2300 K thus producing a liquefied glass layer, likely diffusions of the deposited metals on the hot glass surface and into this layer were accompanied by chemical reactions that gave rise to the observed materials. These results, together with the compact scale and relatively low cost, suggest that the experimental technique provides a practical approach to investigate the complex physical and chemical processes that occur when actinide-containing material interacts with the environment at high temperature, for example, during fallout formation following a nuclear detonation. (C) 2013 AIP Publishing LLC. C1 [Dai, Z. R.; Crowhurst, J. C.; Grant, C. D.; Knight, K. B.; Tang, V.; Chernov, A. A.; Cook, E. G.; Lotscher, J. P.; Hutcheon, I. D.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. RP Dai, ZR (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. EM dai1@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Security, LLC [DE-AC52-07NA27344]; Laboratory Directed Research and Development Program [10-SI-016] FX We acknowledge P. G. Allen for useful discussion and advice. We are grateful to R. Forman for advice concerning the deposition of the uranium film. We thank J. M. Zaug and Nick E. Teslich for assistance with the arc experiments and preparation of TEM samples, respectively. We also thank Joel Stanley for upgrading the pulser for long-pulse operation. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Security, LLC under Contract No. DE-AC52-07NA27344 and supported by the Laboratory Directed Research and Development Program (10-SI-016) at LLNL. NR 36 TC 3 Z9 3 U1 0 U2 13 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0021-8979 EI 1089-7550 J9 J APPL PHYS JI J. Appl. Phys. PD NOV 28 PY 2013 VL 114 IS 20 AR 204901 DI 10.1063/1.4829660 PG 17 WC Physics, Applied SC Physics GA 261XI UT WOS:000327697600041 ER PT J AU McMahon, WE Kang, J France, RM Norman, AG Friedman, DJ Wei, SH AF McMahon, William E. Kang, Joongoo France, Ryan M. Norman, Andrew G. Friedman, Daniel J. Wei, Su-Huai TI Ordering-enhanced dislocation glide in III-V alloys SO JOURNAL OF APPLIED PHYSICS LA English DT Article ID AUGMENTED-WAVE METHOD; MISFIT DISLOCATION; STRAIN RELAXATION; GAINP; LAYERS; CUPTB; GAAS AB Ordering-induced effects on dislocations in metallic alloys have been extensively studied due to their importance in technology applications. We demonstrate that dislocation behavior in ordered III-V semiconductor alloys can be drastically different. This is because ordering in bulk metallic alloys is generally stable, whereas the surface-stabilized group-III sublattice ordering of a III-V alloy is only metastable in the bulk. Here, we show that dislocation glide can release some of the energy stored by ordering of III-V alloys, enhancing the glide of any dislocation which cuts through the ordered layers to create an antiphase boundary in the ordering pattern. This leads to an experimentally observed glide-plane switch which is unique to ordered III-V alloys. Implications for other unique strain-relaxation processes in III-V ordered alloys are also discussed. (C) 2013 AIP Publishing LLC. C1 [McMahon, William E.; Kang, Joongoo; France, Ryan M.; Norman, Andrew G.; Friedman, Daniel J.; Wei, Su-Huai] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP McMahon, WE (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA. EM bill.mcmahon@nrel.gov RI Norman, Andrew/F-1859-2010 OI Norman, Andrew/0000-0001-6368-521X FU U.S. Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. The authors would also like to acknowledge Waldo Olavarria for the growth of the samples used in this study. NR 28 TC 5 Z9 5 U1 1 U2 12 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0021-8979 EI 1089-7550 J9 J APPL PHYS JI J. Appl. Phys. PD NOV 28 PY 2013 VL 114 IS 20 AR UNSP 203506 DI 10.1063/1.4833244 PG 5 WC Physics, Applied SC Physics GA 261XI UT WOS:000327697600012 ER PT J AU Daily, MD Chun, J Heredia-Langner, A Wei, GW Baker, NA AF Daily, Michael D. Chun, Jaehun Heredia-Langner, Alejandro Wei, Guowei Baker, Nathan A. TI Origin of parameter degeneracy and molecular shape relationships in geometric-flow calculations of solvation free energies SO JOURNAL OF CHEMICAL PHYSICS LA English DT Article ID SCALED-PARTICLE THEORY; SOLVENT MODELS; SURFACE-AREA; EFFICIENT GENERATION; AQUEOUS-SOLUTIONS; AM1-BCC MODEL; FORCE-FIELD; NONPOLAR; HYDRATION; PROTEINS AB Implicit solvent models are important tools for calculating solvation free energies for chemical and biophysical studies since they require fewer computational resources but can achieve accuracy comparable to that of explicit-solvent models. In past papers, geometric flow-based solvation models have been established for solvation analysis of small and large compounds. In the present work, the use of realistic experiment-based parameter choices for the geometric flow models is studied. We find that the experimental parameters of solvent internal pressure p = 172 MPa and surface tension. gamma = 72 mN/m produce solvation free energies within 1 RT of the global minimum root-mean-squared deviation from experimental data over the expanded set. Our results demonstrate that experimental values can be used for geometric flow solvent model parameters, thus eliminating the need for additional parameterization. We also examine the correlations between optimal values of p and gamma. which are strongly anti-correlated. Geometric analysis of the small molecule test set shows that these results are inter-connected with an approximately linear relationship between area and volume in the range of molecular sizes spanned by the data set. In spite of this considerable degeneracy between the surface tension and pressure terms in the model, both terms are important for the broader applicability of the model. (C) 2013 AIP Publishing LLC. C1 [Daily, Michael D.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. [Chun, Jaehun] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. [Heredia-Langner, Alejandro] Pacific NW Natl Lab, Natl Secur Directorate, Richland, WA 99352 USA. [Wei, Guowei] Michigan State Univ, Dept Math, E Lansing, MI 48824 USA. [Baker, Nathan A.] Pacific NW Natl Lab, Computat & Stat Analyt Div, Richland, WA 99352 USA. RP Daily, MD (reprint author), Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. RI Baker, Nathan/A-8605-2010 OI Baker, Nathan/0000-0002-5892-6506 FU NIH [R01 GM069702, R01 GM090208] FX We thank David Mobley for help compiling the SAMPL0 set parameters and for helpful discussion, and Julie Mitchell for providing guidance on how to interpret our observed volume/area relationships in small molecules and proteins. Funding for this work was provided by NIH Grant Nos. R01 GM069702 and R01 GM090208. NR 39 TC 1 Z9 1 U1 0 U2 9 PU AMER INST PHYSICS PI MELVILLE PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USA SN 0021-9606 EI 1089-7690 J9 J CHEM PHYS JI J. Chem. Phys. PD NOV 28 PY 2013 VL 139 IS 20 AR 204108 DI 10.1063/1.4832900 PG 8 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 262EM UT WOS:000327717000012 PM 24289345 ER PT J AU Eskola, AJ Welz, O Savee, JD Osborn, DL Taatjes, CA AF Eskola, Arkke J. Welz, Oliver Savee, John D. Osborn, David L. Taatjes, Craig A. TI Synchrotron Photoionization Mass Spectrometry Measurements of Product Formation in Low-Temperature n-Butane Oxidation: Toward a Fundamental Understanding of Autoignition Chemistry and n-C4H9 + O-2/s-C4H9 + O-2 Reactions SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID SLOWLY REACTING MIXTURES; PRESSURE RATE RULES; ALKYL PLUS O-2; 480 DEGREES-C; UNIMOLECULAR REACTIONS; ALKOXYL RADICALS; PATHWAYS; HYDROGEN; KINETICS; OXYGEN AB Product formation in the laser-initiated low-temperature (575-700 K) oxidation of n-butane was investigated by using tunable synchrotron photoionization time-of-flight mass spectrometry at low pressure (similar to 4 Torr). Oxidation was triggered either by 351 nm photolysis of Cl-2 and subsequent fast Cl + n-butane reaction or by 248 nm photolysis of 1-iodobutane or 2-iodobutane. Iodobutane photolysis allowed isomer-specific preparation of either n-C4H9 or s-C4H9 radicals. Experiments probed the time-resolved formation of products and identified isomeric species by their photoionization spectra. For stable primary products of butyl + O-2 reactions (e.g., butene or oxygen heterocycles) bimodal time behavior is observed; the initial prompt formation, primarily due to chemical activation, is followed by a slower component arising from the dissociation of thermalized butylperoxy or hydroperoxybutyl radicals. In addition, time-resolved formation of C-4-ketohydroperoxides (C4H8O3, m/z = 104) was observed in the n-C4H9 + O-2 and Cl-initiated oxidation experiments but not in the s-C4H9 + O-2 measurements, suggesting isomeric selectivity in the combined process of the "second" oxygen addition to hydroperoxybutyl radicals and subsequent internal H-abstraction/dissociation leading to ketohydroperoxide + OH. To further constrain product isomer identification, Cl-initiated oxidation experiments were also performed with partially deuterated n-butanes (CD3CH2CH2CD3 and CH3CD2CD2CH3). From these experiments, the relative yields of butene product isomers (cis-2-butene, trans-2-butene, and 1-butene) from C4H8 + HO2 reaction channels and oxygenated product isomers (2,3-dimethyloxirane, 2-methyloxetane, tetrahydrofuran, ethyloxirane, butanal, and butanone) associated with OH formation were determined. The current measurements show substantially different isomeric selectivity for oxygenated products than do recent jet-stirred reactor studies but are in reasonable agreement with measurements from butane addition to reacting H-2/O-2 mixtures at 753 K. C1 [Eskola, Arkke J.; Welz, Oliver; Savee, John D.; Osborn, David L.; Taatjes, Craig A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. RP Taatjes, CA (reprint author), Sandia Natl Labs, Combust Res Facil, Mail Stop 9055, Livermore, CA 94551 USA. EM cataatj@sandia.gov RI Welz, Oliver/C-1165-2013 OI Welz, Oliver/0000-0003-1978-2412 FU Saudi Aramco "Kinetics Cluster of Excellence"; Sandia National Laboratories [CRADA SC10/01773.00, 6500007287]; Aramco Services Company [CRADA SC10/01773.00, 6500007287]; Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy (BES/USDOE) [DE-AC02-05CH11231]; Division of Chemical Sciences, Geosciences, and Biosciences, BES/USDOE; National Nuclear Security Administration [DE-AC04-94-AL85000] FX This work was supported as part of the Saudi Aramco "Kinetics Cluster of Excellence" under a cooperative research and development agreement (CRADA) between Sandia National Laboratories and Aramco Services Company, a U.S.-based subsidiary of Saudi Aramco, the state-owned national oil company of Saudi Arabia (CRADA SC10/01773.00, ASC Contract No. 6500007287). The Advanced Light Source is supported by the Director, Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy (BES/USDOE) under Contract No. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory. The contributions of J.D.S. and D.L.O., as well as the development and maintenance of the experimental apparatus, are supported by the Division of Chemical Sciences, Geosciences, and Biosciences, BES/USDOE. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration under contract DE-AC04-94-AL85000. NR 36 TC 6 Z9 6 U1 5 U2 50 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 NOV 28 PY 2013 VL 117 IS 47 BP 12216 EP 12235 DI 10.1021/jp408467g PG 20 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 263MN UT WOS:000327812800005 PM 24125058 ER PT J AU Jasper, AW Miller, JA Klippenstein, SJ AF Jasper, Ahren W. Miller, James A. Klippenstein, Stephen J. TI Collision Efficiency of Water in the Unimolecular Reaction CH4 (+H2O) reversible arrow CH3 + H (+H2O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID 2-DIMENSIONAL MASTER EQUATION; VIBRATIONALLY EXCITED MOLECULES; TRANSITION-STATE THEORY; LOW-PRESSURE-LIMIT; ENERGY-TRANSFER; RATE CONSTANTS; TRAJECTORY CALCULATIONS; BATH GASES; DENSITIES; DYNAMICS AB The low-pressure-limit unimolecular decomposition of methane, CH4 (+M) reversible arrow CH3 + H (+M), is characterized via low-order moments of the total energy, E, and angular momentum, J, transferred due to collisions. The low-order moments are calculated using ensembles of classical trajectories, with new direct dynamics results for M = H2O and new results for M = O-2 compared with previous results for several typical atomic (M = He, Ne, Ar, Kr) and diatomic (M = H-2 and N-2) bath gases and one polyatomic bath gas, M = CH4. The calculated moments are used to parametrize three different models of the energy transfer function, from which low-pressure-limit rate coefficients for dissociation, k(0), are calculated. Both one-dimensional and two-dimensional collisional energy transfer models are considered. The collision efficiency for M = H2O relative to the other bath gases (defined as the ratio of low-pressure limit rate coefficients) is found to depend on temperature, with, e.g., k(0)(H2O)/k(0)(Ar) = 7 at 2000 K but only 3 at 300 K. We also consider the rotational collision efficiency of the various baths. Water is the only bath gas found to fully equilibrate rotations, and only at temperatures below 1000 K. At elevated temperatures, the kinetic effect of "weak-collider-in-J" collisions is found to be small. At room temperature, however, the use of an explicitly two-dimensional master equation model that includes weak-collider-in-J effects predicts smaller rate coefficients by 50% relative to the use of a statistical model for rotations. The accuracies of several methods for predicting relative collision efficiencies that do not require solving the master equation and that are based on the calculated low-order moments are tested. Troe's weak collider efficiency, beta(c), includes the effect of saturation of collision outcomes above threshold and accurately predicts the relative collision efficiencies of the nine baths. Finally, a brief discussion is presented of mechanistic details of the energy transfer process, as inferred from the trajectories. C1 [Jasper, Ahren W.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA. [Miller, James A.; Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Jasper, AW (reprint author), Sandia Natl Labs, Combust Res Facil, POB 969, Livermore, CA 94551 USA. RI Jasper, Ahren/A-5292-2011; OI Klippenstein, Stephen/0000-0001-6297-9187 FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; United States Department of Energy [DE-AC04-94-AL85000]; Argonne-Sandia Consortium on High-Pressure Combustion Chemistry [DE-AC02-06CH11357, 59044] FX We thank Prof. Jurgen Troe for encouraging these calculations. This work is supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract No. DE-AC04-94-AL85000. The work at Argonne was supported under Contract No. DE-AC02-06CH11357 as part of the Argonne-Sandia Consortium on High-Pressure Combustion Chemistry (FWP # 59044). Software development was supported by the AITSTME project as part of the Predictive Theory and Modeling component of the Materials Genome Initiative. NR 85 TC 23 Z9 23 U1 2 U2 22 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 NOV 28 PY 2013 VL 117 IS 47 BP 12243 EP 12255 DI 10.1021/jp409086w PG 13 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 263MN UT WOS:000327812800007 PM 24144294 ER PT J AU Odoh, SO Bylaska, EJ de Jong, WA AF Odoh, Samuel O. Bylaska, Eric J. de Jong, Wibe A. TI Coordination and Hydrolysis of Plutonium Ions in Aqueous Solution Using Car-Parrinello Molecular Dynamics Free Energy Simulations SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID FINE-STRUCTURE SPECTROSCOPY; DENSITY-FUNCTIONAL THEORY; NORM-CONSERVING PSEUDOPOTENTIALS; PENTAVALENT URANYL COMPLEXES; VARIABLE-TEMPERATURE O-17; ACTINIDE SPECIATION; HYDRATION STRUCTURE; 1ST PRINCIPLES; WATER EXCHANGE; AQUO COMPLEXES AB Car-Parrinello molecular dynamics (CPMD) simulations have been used to examine the hydration structures, coordination energetics, and the first hydrolysis constants of Pu3+, Pu4+, PuO2+, and PuO22+ ions in aqueous solution at 300 K. The coordination numbers and structural properties of the first shell of these ions are in good agreement with available experimental estimates. The hexavalent PuO22+ species is coordinated to five aquo ligands while the pentavalent PuO2+ complex is coordinated to four aquo ligands. The Pu3+ and Pu4+ ions are both coordinated to eight water molecules. The first hydrolysis constants obtained for Pu3+ and PuO22+ are 6.65 and 5.70, respectively, all within 0.3 pH unit of the experimental values (6.90 and 5.50, respectively). The hydrolysis constant of Pu4+, 0.17, disagrees with the value of -0.60 in the most recent update of the Nuclear Energy Agency Thermochemical Database (NEA-TDB) but supports recent experimental findings. The hydrolysis constant of PuO2+, 9.51, supports the experimental results of Bennett et al. [Radiochim. Acta 1992, 56, 15]. A correlation between the pK(a) of the first hydrolysis reaction and the effective charge of the plutonium center was found. C1 [Odoh, Samuel O.; Bylaska, Eric J.; de Jong, Wibe A.] Pacific NW Natl Lab, Environm & Mol Sci Lab, Richland, WA 99352 USA. RP de Jong, WA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Sci Comp Grp, Berkeley, CA 94720 USA. EM WAdeJong@lbl.gov RI DE JONG, WIBE/A-5443-2008 OI DE JONG, WIBE/0000-0002-7114-8315 FU BES Heavy Element Chemistry program in the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of Energy's Office of Biological and Environmental Research FX This research was funded by the BES Heavy Element Chemistry program in the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy. All calculations were performed using the Molecular Science Computing Capability in the William R. Wiley Environmental Molecular Science Laboratory, a national scientific user facility sponsored by the U.S. Department of Energy's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory, operated for the Department of Energy by Battelle. NR 94 TC 7 Z9 7 U1 4 U2 37 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 NOV 28 PY 2013 VL 117 IS 47 BP 12256 EP 12267 DI 10.1021/jp4096248 PG 12 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 263MN UT WOS:000327812800008 PM 24168210 ER PT J AU Zhang, HF Ruehl, CR Chan, AWH Nah, T Worton, DR Isaacman, G Goldstein, AH Wilson, KR AF Zhang, Haofei Ruehl, Christopher R. Chan, Arthur W. H. Nah, Theodora Worton, David R. Isaacman, Gabriel Goldstein, Allen H. Wilson, Kevin R. TI OH-Initiated Heterogeneous Oxidation of Cholestane: A Model System for Understanding the Photochemical Aging of Cyclic Alkane Aerosols SO JOURNAL OF PHYSICAL CHEMISTRY A LA English DT Article ID PHASE TROPOSPHERIC CHEMISTRY; ORGANIC AEROSOL; ATMOSPHERIC AEROSOL; MOLECULAR-STRUCTURE; BRANCHED ALKANES; UPTAKE KINETICS; RATE CONSTANTS; RADICALS; PARTICLES; PRODUCTS AB Aerosols containing aliphatic hydrocarbons play a substantial role in the urban atmosphere. Cyclic alkanes constitute a large fraction of aliphatic hydrocarbon emissions originating from incomplete combustion of diesel fuel and motor oil. In the present study, cholestane (C27H48) is used as a model system to examine the OH-initiated heterogeneous oxidation pathways of cyclic alkanes in a photochemical flow tube reactor. Oxidation products are collected on filters and analyzed by a novel soft ionization two-dimensional gas chromatography/mass spectrometry technique. The analysis reveals that the first-generation functionalization products (cholestanones, cholestanals, and cholestanols) are the dominant reaction products that account for up to 70% by mass of the total speciated compounds. The ratio of first-generation carbonyls to alcohols is near unity at every oxidation level. Among the cholestanones/cholestanals, 55% are found to have the carbonyl group on the rings of the androstane skeleton, while 74% of cholestanols have the hydroxyl group on the rings. Particle-phase oxidation products with carbon numbers less than 27 (i.e., "fragmentation products") and higher-generation functionalization products are much less abundant. Carbon bond cleavage was found to occur only on the side chain. Tertiary-carbon alkoxy radicals are suggested to play an important role in governing both the distribution of functionalization products (via alkoxy radical isomerization and reaction with oxygen) and the fragmentation products (via alkoxy radical decomposition). These results provide new insights into the oxidation mechanism of cyclic alkanes. C1 [Zhang, Haofei; Ruehl, Christopher R.; Nah, Theodora; Wilson, Kevin R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Zhang, Haofei; Chan, Arthur W. H.; Worton, David R.; Isaacman, Gabriel; Goldstein, Allen H.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA. [Nah, Theodora] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Worton, David R.] Aerosol Dynam Inc, Berkeley, CA 94720 USA. [Goldstein, Allen H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm & Energy Technol Div, Berkeley, CA 94720 USA. [Goldstein, Allen H.] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA. RP Wilson, KR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. EM krwilson@lbl.gov RI Worton, David/A-8374-2012; Goldstein, Allen/A-6857-2011; Isaacman-VanWertz, Gabriel/I-5590-2014; Chan, Arthur/I-2233-2013 OI Worton, David/0000-0002-6558-5586; Goldstein, Allen/0000-0003-4014-4896; Isaacman-VanWertz, Gabriel/0000-0002-3717-4798; Chan, Arthur/0000-0001-7392-4237 FU Laboratory-Directed Research and Development (LDRD) Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy [DE-AC02-05CH11231]; Department of Energy, Office of Science FX This work was supported by the Laboratory-Directed Research and Development (LDRD) Program of Lawrence Berkeley National Laboratory under U.S. Department of Energy Contract DE-AC02-05CH11231. K.R.W. and C.R.R. are supported by the Department of Energy, Office of Science, Early Career Research Program. NR 35 TC 13 Z9 13 U1 4 U2 49 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 NOV 28 PY 2013 VL 117 IS 47 BP 12449 EP 12458 DI 10.1021/jp407994m PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA 263MN UT WOS:000327812800025 PM 24152093 ER PT J AU Lance, SL Love, CN Nunziata, SO O'Bryhim, JR Scott, DE Flynn, RW Jones, KL AF Lance, Stacey L. Love, Cara N. Nunziata, Schyler O. O'Bryhim, Jason R. Scott, David E. Flynn, R. Wesley Jones, Kenneth L. TI 32 species validation of a new Illumina paired-end approach for the development of microsatellites SO PLOS ONE LA English DT Article ID MARKERS; LOCI; LEPIDOPTERA; GENERATION; DISCOVERY; THOUSANDS; GENOME; SNAKE; SNPS AB Development and optimization of novel species-specific microsatellites, or simple sequence repeats (SSRs) remains an important step for studies in ecology, evolution, and behavior. Numerous approaches exist for identifying new SSRs that vary widely in terms of both time and cost investments. A recent approach of using paired-end Illumina sequence data in conjunction with the bioinformatics pipeline, PAL_FINDER, has the potential to substantially reduce the cost and labor investment while also improving efficiency. However, it does not appear that the approach has been widely adopted, perhaps due to concerns over its broad applicability across taxa. Therefore, to validate the utility of the approach we developed SSRs for 32 species representing 30 families, 25 orders, 11 classes, and six phyla and optimized SSRs for 13 of the species. Overall the IPE method worked extremely well and we identified 1000s of SSRs for all species (mean = 128,485), with 17% of loci being potentially amplifiable loci, and 25% of these met our most stringent criteria designed to that avoid SSRs associated with repetitive elements. Approximately 61% of screened primers yielded strong amplification of a single locus. C1 [Lance, Stacey L.; Love, Cara N.; Nunziata, Schyler O.; O'Bryhim, Jason R.; Scott, David E.; Flynn, R. Wesley] Univ Georgia, Savannah River Ecol Lab, Aiken, SC USA. [Jones, Kenneth L.] Univ Colorado, Sch Med, Dept Biochem & Mol Genet, Aurora, CO USA. RP Lance, SL (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC USA. EM lance@srel.uga.edu RI Lance, Stacey/K-9203-2013 OI Lance, Stacey/0000-0003-2686-1733 FU DOE [DE-FC09-07SR22506] FX Manuscript preparation was partially supported by the DOE under award number DE-FC09-07SR22506 to the University of Georgia Research Foundation. No additional external funding received for this study. The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 35 TC 14 Z9 16 U1 0 U2 21 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 NOV 28 PY 2013 VL 8 IS 11 AR UNSP e81853 DI 10.1371/journal.pone.0081853 PG 11 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 261IJ UT WOS:000327657900055 PM 24312368 ER PT J AU Littlewood, PB AF Littlewood, Peter B. TI Probe the infinite variety SO NATURE LA English DT Editorial Material C1 Argonne Natl Lab, Argonne, IL 60439 USA. RP Littlewood, PB (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA. NR 0 TC 0 Z9 0 U1 1 U2 13 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 0028-0836 EI 1476-4687 J9 NATURE JI Nature PD NOV 28 PY 2013 VL 503 IS 7477 BP 464 EP 464 PG 1 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 258MU UT WOS:000327464200019 ER PT J AU Boyle, TJ Neville, ML Apblett, CA Hoppe, SM Gembicky, M AF Boyle, Timothy J. Neville, Michael L. Apblett, Christopher A. Hoppe, Sarah M. Gembicky, Milan TI Synthesis of a family of lithium iron double aryloxide precursors for production of LiFeO2 nanomaterials SO POLYHEDRON LA English DT Article DE Double aryloxide; Lithium; Iron; Cathode; Lithium ion battery ID ELECTRODE MATERIALS; ELECTROCHEMICAL PROPERTIES; CRYSTAL-STRUCTURES; CATHODE MATERIALS; BATTERY CATHODE; ION BATTERY; NANOCRYSTALLINE; NANOPARTICLES; ALPHA-FE2O3; INTERCALATION AB Lithium iron double aryloxides ([Li3Fe(OAr)(4)]) were synthesized, characterized, and investigated for use as precursors to LiFeO2 nanomaterials. From the reaction of iron mesityl, two equivalents of lithium bis(trimethylsilyl) amide, and a series of monosubstituted [HOC6H4(R)-2 where R = CH3 (oMP), CH(CH3)(2) (oPP), C(CH3)(3) (oBP)] or disubstituted [HOC6H3(R)(2)-2,6 where R = CH3 (DMP), CH(CH3)(2) (DIP), C(CH3)(3) (DBP), C6H5 (DPhP)] aryl alcohols (H-OAr) in tetrahydrofuran (THF) or pyridine (py) were isolated. The mixed-cation Li-Fe precursors that were successfully isolated from this reaction were crystallographically identified as the double aryloxides [Fe((mu-OAr)(2)Li(solv)(2))(2)] (OAF = oPP: solv = THF (1), py (2); DMP/THF (3)) and the unusual salt [Li(THF)(4)][Fe(DBP)(3)] (4). For the other OAr/solvent systems investigated, previously published Li or Fe alkoxide compounds or oils were isolated. Compounds 1-4 were further characterized using a variety of analytical methods but the paramagnetic nature of the Fe prevented NMR analyses. The mixed-cation precursors were used for production of nanomaterials following a solvothermal route using dioxane (in place of THF) or pyridine as the solvent. The final materials generated were characterized as the substituted lithium iron oxide structure (LiFeO2; PDF 01-073-6306). Attempts to cycle the Li in these materials failed to demonstrate appreciable mobile capacity at reasonable potentials; however, a capacity of 87 mAh/g that quickly faded during cycling was observed at very low potentials (start: similar to 0.6 V; end: 0.5 V versus Li). (C) 2013 Elsevier Ltd. All rights reserved. C1 [Boyle, Timothy J.; Neville, Michael L.; Apblett, Christopher A.; Hoppe, Sarah M.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA. [Gembicky, Milan] Bruker AXS Inc, Madison, WI 53711 USA. RP Boyle, TJ (reprint author), Sandia Natl Labs, Adv Mat Lab, 1001 Univ Blvd SE, Albuquerque, NM 87106 USA. EM tjboyle@sandia.gov FU US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories FX The authors thank Dr. M. Rodriguez for helpful discussions, Ms. L. Steele for technical assistance, and the Laboratory Directed Research and Development (LDRD) program at Sandia National Laboratories for support of this research. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. NR 40 TC 0 Z9 0 U1 1 U2 38 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0277-5387 J9 POLYHEDRON JI Polyhedron PD NOV 28 PY 2013 VL 65 BP 89 EP 97 DI 10.1016/j.poly.2013.07.029 PG 9 WC Chemistry, Inorganic & Nuclear; Crystallography SC Chemistry; Crystallography GA 252IU UT WOS:000326999200012 ER PT J AU Gordon, ND Jonko, AK Forster, PM Shell, KM AF Gordon, N. D. Jonko, A. K. Forster, P. M. Shell, K. M. TI An observationally based constraint on the water-vapor feedback SO JOURNAL OF GEOPHYSICAL RESEARCH-ATMOSPHERES LA English DT Article DE water vapor; climate feedback ID CLIMATE FEEDBACKS; MODEL; RADIATION; VARIABILITY; SENSITIVITY; PARAMETERS; PINATUBO; CLOUDS AB The increase in atmospheric concentrations of water vapor with global warming is a large positive feedback in the climate system. Thus, even relatively small errors in its magnitude can lead to large uncertainties in predicting climate response to anthropogenic forcing. This study incorporates observed variability of water vapor over 2002-2009 from the Atmospheric Infrared Sounder instrument into a radiative transfer scheme to provide constraints on this feedback. We derive a short-term water vapor feedback of 2.2 0.4 Wm(-2)K(-1). Based on the relationship between feedback derived over short and long timescales in twentieth century simulations of 14 climate models, we estimate a range of likely values for the long-term twentieth century water vapor feedback of 1.9 to 2.8 Wm(-2)K(-1). We use the twentieth century simulations to determine the record length necessary for the short-term feedback to approach the long-term value. In most of the climate models we analyze, the short-term feedback converges to within 15% of its long-term value after 25 years, implying that a longer observational record is necessary to accurately estimate the water vapor feedback. C1 [Gordon, N. D.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Jonko, A. K.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA. [Forster, P. M.] Univ Leeds, Sch Earth & Environm, Leeds, W Yorkshire, England. [Shell, K. M.] Oregon State Univ, Coll Earth Ocean & Atmospher Sci, Corvallis, OR 97331 USA. RP Gordon, ND (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM gordon40@llnl.gov RI Gordon, Neil/G-4268-2011; Shell, Karen/C-5161-2009; Forster, Piers/F-9829-2010; OI Shell, Karen/0000-0002-9059-6842; Forster, Piers/0000-0002-6078-0171; Jonko, Alexandra/0000-0001-6026-5527 FU NERC [NE/E016189/1]; LLNL Institutional Postdoc Program; NASA [NNX09AN92H, NNH08CC72C]; Office of Science (BER), U.S. Department of Energy; National Science Foundation [ATM 0904092]; NorthWest Research Associates Inc. FX We acknowledge the modeling groups, the Program for Climate Model Diagnosis and Intercomparison (PCMDI), and the WCRP's Working Group on Coupled Modelling (WGCM) for their roles in making available the WCRP CMIP3 multimodel data set. Support of this data set is provided by the Office of Science, U.S. Department of Energy. PF and NG were supported by NERC grant NE/E016189/1. NG was funded, in part, by the LLNL Institutional Postdoc Program. AJ was supported by NASA Grant NNX09AN92H and by the Office of Science (BER), U.S. Department of Energy, and KS by the National Science Foundation under Grant ATM 0904092, by NASA Grant NNH08CC72C, and by NorthWest Research Associates Inc. NR 32 TC 5 Z9 5 U1 0 U2 11 PU AMER GEOPHYSICAL UNION PI WASHINGTON PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA SN 2169-897X EI 2169-8996 J9 J GEOPHYS RES-ATMOS JI J. Geophys. Res.-Atmos. PD NOV 27 PY 2013 VL 118 IS 22 BP 12435 EP 12443 DI 10.1002/2013JD020184 PG 9 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA 297OY UT WOS:000330266000002 ER PT J AU Close, DW Ferrara, F Dichosa, AEK Kumar, S Daughton, AR Daligault, HE Reitenga, KG Velappan, N Sanchez, TC Iyer, S Kiss, C Han, CS Bradbury, ARM AF Close, Devin W. Ferrara, Fortunato Dichosa, Armand E. K. Kumar, Sandeep Daughton, Ashlynn R. Daligault, Hajnalka E. Reitenga, Krista G. Velappan, Nileena Sanchez, Timothy C. Iyer, Srinivas Kiss, Csaba Han, Cliff S. Bradbury, Andrew R. M. TI Using phage display selected antibodies to dissect microbiomes for complete de novo genome sequencing of low abundance microbes SO BMC MICROBIOLOGY LA English DT Article DE Phage antibodies; Genome completion; Single cell genomics; MDA; Flow cytometry ID MULTIPLE DISPLACEMENT AMPLIFICATION; S-LAYER PROTEINS; SINGLE RARE CELL; GUT MICROBIOTA; HETEROGENEOUS POPULATION; HUMAN INTESTINE; DARK-MATTER; BACTERIA; DIVERSITY; INSIGHTS AB Background: Single cell genomics has revolutionized microbial sequencing, but complete coverage of genomes in complex microbiomes is imperfect due to enormous variation in organismal abundance and amplification bias. Empirical methods that complement rapidly improving bioinformatic tools will improve characterization of microbiomes and facilitate better genome coverage for low abundance microbes. Methods: We describe a new approach to sequencing individual species from microbiomes that combines antibody phage display against intact bacteria with fluorescence activated cell sorting (FACS). Single chain (scFv) antibodies are selected using phage display against a bacteria or microbial community, resulting in species-specific antibodies that can be used in FACS for relative quantification of an organism in a community, as well as enrichment or depletion prior to genome sequencing. Results: We selected antibodies against Lactobacillus acidophilus and demonstrate a FACS-based approach for identification and enrichment of the organism from both laboratory-cultured and commercially derived bacterial mixtures. The ability to selectively enrich for L. acidophilus when it is present at a very low abundance (<0.2%) leads to complete (>99.8%) de novo genome coverage whereas the standard single-cell sequencing approach is incomplete (<68%). We show that specific antibodies can be selected against L. acidophilus when the monoculture is used as antigen as well as when a community of 10 closely related species is used demonstrating that in principal antibodies can be generated against individual organisms within microbial communities. Conclusions: The approach presented here demonstrates that phage-selected antibodies against bacteria enable identification, enrichment of rare species, and depletion of abundant organisms making it tractable to virtually any microbe or microbial community. Combining antibody specificity with FACS provides a new approach for characterizing and manipulating microbial communities prior to genome sequencing. C1 [Close, Devin W.; Dichosa, Armand E. K.; Kumar, Sandeep; Daughton, Ashlynn R.; Daligault, Hajnalka E.; Reitenga, Krista G.; Velappan, Nileena; Sanchez, Timothy C.; Iyer, Srinivas; Kiss, Csaba; Han, Cliff S.; Bradbury, Andrew R. M.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. [Ferrara, Fortunato] New Mexico Consortium, Los Alamos, NM USA. RP Bradbury, ARM (reprint author), Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. EM amb@lanl.gov OI Velappan, Nileena/0000-0002-4488-9126; Dichosa, Armand/0000-0003-0640-6629; Bradbury, Andrew/0000-0002-5567-8172; Sanchez, Timothy/0000-0001-8952-4414 FU Los Alamos National Laboratory LDRD program; NIH [1R01HG004852-01A1] FX Funding for this work was provided by the Los Alamos National Laboratory LDRD program and NIH grant 1R01HG004852-01A1 awarded to ARMB. We would like to thank anonymous reviewers for helpful comments and suggestions. NR 71 TC 2 Z9 2 U1 0 U2 13 PU BIOMED CENTRAL LTD PI LONDON PA 236 GRAYS INN RD, FLOOR 6, LONDON WC1X 8HL, ENGLAND SN 1471-2180 J9 BMC MICROBIOL JI BMC Microbiol. PD NOV 27 PY 2013 VL 13 AR 270 DI 10.1186/1471-2180-13-270 PG 14 WC Microbiology SC Microbiology GA 277ZI UT WOS:000328857400002 PM 24279426 ER PT J AU Sun, YJ Liu, C Grauer, DC Yano, JK Long, JR Yang, PD Chang, CJ AF Sun, Yujie Liu, Chong Grauer, David C. Yano, Junko Long, Jeffrey R. Yang, Peidong Chang, Christopher J. TI Electrodeposited Cobalt-Sulfide Catalyst for Electrochemical and Photoelectrochemical Hydrogen Generation from Water SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID ACTIVE EDGE SITES; H-2 PRODUCTION; EVOLUTION REACTION; AQUEOUS-SOLUTION; ELECTROCATALYTIC REDUCTION; MOLYBDENUM BORIDE; RECENT PROGRESS; MOS2; NICKEL; COMPLEXES AB A cobalt-sulfide (Co-S) film prepared via electrochemical deposition on conductive substrates is shown to behave as an efficient and robust catalyst for electrochemical and photoelectrochemical hydrogen generation from neutral pH water. Electrochemical experiments demonstrate that the film exhibits a low catalytic onset overpotential (eta) of 43 mV, a Tafel slope of 93 mV/dec, and near 100% Faradaic efficiency in pH 7 phosphate buffer. Catalytic current densities can approach 50 mA/cm(2) and activity is maintained for at least 40 h. The catalyst can also be electrochemically coated on silicon, rendering a water-compatible photoelectrochemical system for hydrogen production under simulated 1 sun illumination. The facile preparation of this Co-S film, along with its low overpotential, high activity, and long-term aqueous stability, offer promising features for potential use in solar energy applications. C1 [Sun, Yujie; Liu, Chong; Grauer, David C.; Long, Jeffrey R.; Yang, Peidong; Chang, Christopher J.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Chang, Christopher J.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Chang, Christopher J.] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Sun, Yujie; Chang, Christopher J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. [Grauer, David C.; Long, Jeffrey R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Sci Mat, Berkeley, CA 94720 USA. [Yano, Junko] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Yang, Peidong] King Abdulaziz Univ, Ctr Excellence Adv Mat Res CEAMR, Jeddah 21589, Saudi Arabia. RP Long, JR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. EM jrlong@berkeley.edu; p_yang@berkeley.edu; chrischang@berkeley.edu RI Sun, Yujie/A-9428-2012; OI Liu, Chong/0000-0001-5546-3852 FU DOE/LBNL [403801]; DoE/LBNL Helios Solar Energy Research Center [51HE112B]; US DOE, Energy Efficiency and Renewable Energy, Hydrogen and Fuel Cell Program; KAU; Advanced Light Source, Berkeley [DE-AC02-05CH11231] FX The catalyst preparation, characterization, and electrochemistry work was supported by DOE/LBNL Grant 403801 (C.J.C.) and the DoE/LBNL Helios Solar Energy Research Center 51HE112B (C.J.C. and Y.S.). J.R.L. was supported by the US DOE, Energy Efficiency and Renewable Energy, Hydrogen and Fuel Cell Program. The photoelectrochemistry work was supported by KAU (P.Y.). XAS experiments were performed at the Advanced Light Source (BL 10.3.2), Berkeley, under Contract DE-AC02-05CH11231. C.J.C. is an Investigator with the Howard Hughes Medical Institute. NR 76 TC 178 Z9 179 U1 53 U2 511 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD NOV 27 PY 2013 VL 135 IS 47 BP 17699 EP 17702 DI 10.1021/ja4094764 PG 4 WC Chemistry, Multidisciplinary SC Chemistry GA 267LO UT WOS:000328099400012 PM 24219808 ER PT J AU Han, Y Hou, GJ Suiter, CL Ahn, J Byeon, IJL Lipton, AS Burton, S Hung, I Gor'kov, PL Gan, ZH Brey, W Rice, D Gronenborn, AM Polenova, T AF Han, Yun Hou, Guangjin Suiter, Christopher L. Ahn, Jinwoo Byeon, In-Ja L. Lipton, Andrew S. Burton, Sarah Hung, Ivan Gor'kov, Peter L. Gan, Zhehong Brey, William Rice, David Gronenborn, Angela M. Polenova, Tatyana TI Magic Angle Spinning NMR Reveals Sequence-Dependent Structural Plasticity, Dynamics, and the Spacer Peptide 1 Conformation in HIV-1 Capsid Protein Assemblies SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID IMMUNODEFICIENCY-VIRUS TYPE-1; SOLID-STATE NMR; NONDIVIDING CELLS; P2 DOMAIN; CRYO-EM; 900 MHZ; CYCLOPHILIN; GAG; INFECTION; SPECTROSCOPY AB A key stage in HIV-1 maturation toward an infectious virion requires sequential proteolytic cleavage of the Gag polyprotein leading to the formation of a conical capsid core that encloses the viral RNA genome and a small complement of proteins. The final step of this process involves severing the SP1 peptide from the CA-SP1 maturation intermediate, which triggers the condensation of the CA protein into the capsid shell. The details of the overall mechanism, including the conformation of the SP1 peptide in CA-SP1, are still under intense debate. In this report, we examine tubular assemblies of CA and the CA-SP1 maturation intermediate using magic angle spinning (MAS) NMR spectroscopy. At magnetic fields of 19.9 T and above, outstanding quality 2D and 3D MAS NMR spectra were obtained for tubular CA and CA-SP1 assemblies, permitting resonance assignments for subsequent detailed structural characterization. Dipolar- and scalar-based correlation experiments unequivocally indicate that SP1 peptide is in a random coil conformation and mobile in the assembled CA-SP1. Analysis of two CA protein sequence variants reveals that, unexpectedly, the conformations of the SP1 tail, the functionally important CypA loop, and the loop preceding helix 8 are modulated by residue variations at distal sites. These findings provide support for the role of SP1 as a trigger of the disassembly of the immature CA capsid for its subsequent de novo reassembly into mature cores and establish the importance of sequence-dependent conformational plasticity in CA assembly. C1 [Han, Yun; Hou, Guangjin; Suiter, Christopher L.; Polenova, Tatyana] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA. [Han, Yun; Hou, Guangjin; Suiter, Christopher L.; Ahn, Jinwoo; Byeon, In-Ja L.; Gronenborn, Angela M.; Polenova, Tatyana] Univ Pittsburgh, Pittsburgh Ctr HIV Prot Interact, Sch Med, Pittsburgh, PA 15260 USA. [Ahn, Jinwoo; Byeon, In-Ja L.; Gronenborn, Angela M.] Univ Pittsburgh, Dept Biol Struct, Sch Med, Pittsburgh, PA 15260 USA. [Lipton, Andrew S.; Burton, Sarah] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Hung, Ivan; Gor'kov, Peter L.; Gan, Zhehong; Brey, William] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Rice, David] Agilent Technol, Santa Clara, CA 95051 USA. RP Polenova, T (reprint author), Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA. EM tpolenov@udel.edu RI Gan, Zhehong/C-2400-2011 FU National Institutes of Health (NIGMS) [P50GM082251-03]; National Institutes of Health (NCRR) [P20RR015588-10]; National Science Foundation (NSF) [CHE0959496]; National Science Foundation [DMR-0084173]; State of Florida; United States Department of Energy's Office of Biological and Environmental Research; NIH [P41EB002026] FX This work was supported by the National Institutes of Health (NIGMS Grant P50GM082251-03 and NCRR grant P20RR015588-10) and is a contribution from the Pittsburgh Center for HIV Protein Interactions. We thank Jennifer Mehrens and Maria DeLucia for their technical assistance with cloning and purification of the proteins used in this work. We are grateful to Kirk Czymmek and Jeffrey Caplan at the Delaware Biotechnology Institute Bio-Imaging Center at the University of Delaware for their kind assistance with acquiring TEM and confocal images. We acknowledge the support of the National Science Foundation (NSF Grant CHE0959496) and of the University of Delaware for the acquisition of the 850 MHz NMR spectrometer at the University of Delaware. The 21.1 T spectra were acquired at the following high-field NMR centers: (i) National High Magnetic Field Laboratory supported through the National Science Foundation Cooperative Agreement (DMR-0084173) and by the State of Florida; (ii) Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the United States Department of Energy's Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory in Richland, WA; and (iii) the MIT-Harvard Center for Magnetic Resonance supported by NIH grant P41EB002026. NR 43 TC 30 Z9 30 U1 3 U2 41 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD NOV 27 PY 2013 VL 135 IS 47 BP 17793 EP 17803 DI 10.1021/ja406907h PG 11 WC Chemistry, Multidisciplinary SC Chemistry GA 267LO UT WOS:000328099400031 PM 24164646 ER PT J AU Jiang, S Jelfs, KE Holden, D Hasell, T Chong, SY Haranczyk, M Trewin, A Cooper, AI AF Jiang, Shan Jelfs, Kim E. Holden, Daniel Hasell, Tom Chong, Samantha Y. Haranczyk, Maciej Trewin, Abbie Cooper, Andrew I. TI Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID METAL-ORGANIC FRAMEWORKS; MICROPOROUS POLYMER NETWORKS; INTRINSIC MICROPOROSITY; CAGE COMPOUNDS; HYDROGEN ADSORPTION; AROMATIC POLYESTERS; FORCE-FIELD; DIFFUSION; SEPARATIONS; DISTRIBUTIONS AB Some organic cage molecules have structures with protected, internal pore volume that cannot be in-filled, irrespective of the solid-state packing mode: that is, they are intrinsically porous. Amorphous packings can give higher pore volumes than crystalline packings for these materials, but the precise nature of this additional porosity is hard to understand for disordered solids that cannot be characterized by X-ray diffraction. We describe here a computational methodology for generating structural models of amorphous porous organic cages that are consistent with experimental data. Molecular dynamics simulations rationalize the observed gas selectivity in these amorphous solids and lead to insights regarding self-diffusivities, gas diffusion trajectories, and gas hopping mechanisms. These methods might be suitable for the de novo design of new amorphous porous solids for specific applications, where "rigid host" approximations are not applicable. C1 [Jiang, Shan; Holden, Daniel; Hasell, Tom; Chong, Samantha Y.; Cooper, Andrew I.] Univ Liverpool, Dept Chem, Liverpool L69 7ZD, Merseyside, England. [Jiang, Shan; Holden, Daniel; 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. [Jelfs, Kim E.] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England. [Trewin, Abbie] Univ Lancaster, Dept Chem, Lancaster LA1 4YB, England. RP Cooper, AI (reprint author), Univ Liverpool, Dept Chem, Crown St, Liverpool L69 7ZD, Merseyside, England. EM aicooper@liv.ac.uk RI Jelfs, Kim/E-1802-2011; Trewin, Abbie/B-2432-2010; Haranczyk, Maciej/A-6380-2014; EFRC, CGS/I-6680-2012; Cooper, Andrew/D-9662-2011; Hasell, Tom/G-3588-2011; Stangl, Kristin/D-1502-2015; Chong, Samantha/B-4031-2009 OI Jelfs, Kim/0000-0001-7683-7630; Haranczyk, Maciej/0000-0001-7146-9568; Hasell, Tom/0000-0003-4736-0604; Chong, Samantha/0000-0002-3095-875X FU Engineering and Research Council (EPSRC) [EP/H000925/1]; Royal Society; Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001015]; U.S. Department of Energy [DE-AC02-05CH11231] FX We thank the Engineering and Research Council (EPSRC) for financial support under grant EP/H000925/1. A.I.C. is a Royal Society Wolfson Research Merit Award holder. A.T. holds a Royal Society University Research Fellowship. M.H. is supported by the Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Award No. DE-SC0001015. Berkeley Lab is supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. We thank Dr. David Willock (Cardiff University) for his help with calculating diffuison coefficients. NR 74 TC 38 Z9 38 U1 17 U2 123 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD NOV 27 PY 2013 VL 135 IS 47 BP 17818 EP 17830 DI 10.1021/ja407374k PG 13 WC Chemistry, Multidisciplinary SC Chemistry GA 267LO UT WOS:000328099400033 PM 24156758 ER PT J AU Zhang, KD Tian, J Hanifi, D Zhang, YB Sue, ACH Zhou, TY Zhang, L Zhao, X Liu, Y Li, ZT AF Zhang, Kang-Da Tian, Jia Hanifi, David Zhang, Yuebiao Sue, Andrew Chi-Hau Zhou, Tian-You Zhang, Lei Zhao, Xin Liu, Yi Li, Zhan-Ting TI Toward a Single-Layer Two-Dimensional Honeycomb Supramolecular Organic Framework in Water SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID CHARGE-TRANSFER INTERACTIONS; POLYMERS; CHEMISTRY; POLYMERIZATION; COORDINATION; CUCURBITURIL; ASSEMBLIES; SURFACE; ROBUST; DERIVATIVES AB The self-assembly of well-defined 2D supramolecular polymers in solution has been a challenge in supramolecular chemistry. We have designed and synthesized a rigid stacking-forbidden 1,3,5-triphenylbenzene compound that bears three 4,4'-bipyridin-1-ium (BP) units on the peripheral benzene rings. Three hydrophilic bis(2-hydroxyethyl)carbamoyl groups are introduced to the central benzene ring to suppress 1D stacking of the triangular backbone and to ensure solubility in water. Mixing the triangular preorganized molecule with cucurbit[8]uril (CB[8]) in a 2:3 molar ratio in water leads to the formation of the first solution-phase single-layer 2D supramolecular organic framework, which is stabilized by the strong complexation of CB[8] with two BP units of adjacent molecules. The periodic honeycomb 2D framework has been characterized by various H-1 NMR spectroscopy, dynamic light scattering, X-ray diffraction and scattering, scanning probe and electron microscope techniques and by comparing with the self-assembled structures of the control systems. C1 [Zhang, Kang-Da; Zhou, Tian-You; Zhao, Xin; Li, Zhan-Ting] Chinese Acad Sci, Shanghai Inst Organ Chem, Shanghai 200043, Peoples R China. [Tian, Jia; Li, Zhan-Ting] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China. [Hanifi, David; Zhang, Lei; Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Zhang, Yuebiao; Sue, Andrew Chi-Hau] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. RP Zhao, X (reprint author), Chinese Acad Sci, Shanghai Inst Organ Chem, 345 Lingling Lu, Shanghai 200043, Peoples R China. EM xzhao@mail.sioc.ac.cn; ztli@mail.sioc.ac.cn; yliu@lbl.gov RI Zhang, Kang-Da/K-4546-2013; Tian, Jia/O-2758-2014; Liu, yi/A-3384-2008; Sue, Andrew/K-1641-2015; ZHANG, Yue-Biao/E-7870-2011; Foundry, Molecular/G-9968-2014; Zhang, Lei/G-6427-2012 OI Tian, Jia/0000-0001-6793-2804; Liu, yi/0000-0002-3954-6102; ZHANG, Yue-Biao/0000-0002-8270-1067; Zhang, Lei/0000-0002-4880-824X FU MOST [2013CB834501]; STCSM [13NM1400200]; NSFC [91227108, 91127007, 21228203]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231]; DOE [DE-AC02-05CH11231] FX Z.L. and X.Z. were supported by MOST (2013CB834501), STCSM (13NM1400200), and NSFC (91227108, 91127007, 21228203). D.H. and Y.L. were supported by the "Organic Inorganic Nanocomposites" program from Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. Part of this research was performed at the Molecular Foundry as a user project. Solution SAXS and solid-state SAXS were conducted at the SIBYLS beamline and beamline 7.3.3 at Advanced Light Source (ALS), which was supported by DOE Integrated Diffraction Analysis (IDAT) grant under the same contract number. We thank Kevin Dyle, Dr. Michal Hammel, and Dr. Alexander Hexemer at ALS for their help with SAXS measurements. NR 64 TC 86 Z9 91 U1 13 U2 196 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD NOV 27 PY 2013 VL 135 IS 47 BP 17913 EP 17918 DI 10.1021/ja4086935 PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 267LO UT WOS:000328099400043 PM 24079461 ER PT J AU Shokri, A Wang, YP O'Doherty, GA Wang, XB Kass, SR AF Shokri, Alireza Wang, Yanping O'Doherty, George A. Wang, Xue-Bin Kass, Steven R. TI Hydrogen-Bond Networks: Strengths of Different Types of Hydrogen Bonds and An Alternative to the Low Barrier Hydrogen-Bond Proposal SO JOURNAL OF THE AMERICAN CHEMICAL SOCIETY LA English DT Article ID ENZYMATIC CATALYSIS; DENSITY FUNCTIONALS; TRIOSEPHOSPHATE ISOMERASE; DIELECTRIC-PROPERTIES; MOLECULAR-DYNAMICS; DIMETHYL-SULFOXIDE; SERINE PROTEASES; CARBON ACIDS; GAS-PHASE; MECHANISMS AB We report quantifying the strengths of different types of hydrogen bonds in hydrogen-bond networks (HBNs) via measurement of the adiabatic electron detachment energy of the conjugate base of a small covalent polyol model compound (i.e., (HOCH2CH2CH(OH)CH2)(2)CHOH) in the gas phase and the pK(a) of the corresponding acid in DMSO. The latter result reveals that the hydrogen bonds to the charged center and those that are one solvation shell further away (i.e., primary and secondary) provide 5.3 and 2.5 pK(a) units of stabilization per hydrogen bond in DMSO. Computations indicate that these energies increase to 8.4 and 3.9 pK(a) units in benzene and that the total stabilizations are 16 (DMSO) and 25 (benzene) pK(a) units. Calculations on a larger linear heptaol (i.e., (HOCH2CH2CH(OH)CH2CH(OH)CH2)(2)CHOH) reveal that the terminal hydroxyl groups each contribute 0.6 pK(a) units of stabilization in DMSO and 1.1 pK(a) units in benzene. All of these results taken together indicate that the presence of a charged center can provide a powerful energetic driving force for enzyme catalysis and conformational changes such as in protein folding due to multiple hydrogen bonds in a HBN. C1 [Shokri, Alireza; Kass, Steven R.] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA. [Wang, Yanping; O'Doherty, George A.] Northeastern Univ, Dept Chem & Chem Biol, Boston, MA 02115 USA. [Wang, Xue-Bin] Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA. [Wang, Xue-Bin] Washington State Univ, Dept Phys, Richland, WA 99354 USA. RP Wang, XB (reprint author), Pacific NW Natl Lab, Div Chem & Mat Sci, Richland, WA 99352 USA. EM xuebin.wang@pnnl.gov; kass@umn.edu FU National Science Foundation [CHE-1111678, CHE-1213596]; Petroleum Research Fund; Minnesota Supercomputer Institute for Advanced Computational Research; Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy (DOE); DOE's Office of Biological and Environmental Research FX Generous support from the National Science Foundation (CHE-1111678 and CHE-1213596), the Petroleum Research Fund as administered by the ACS and the Minnesota Supercomputer Institute for Advanced Computational Research are gratefully acknowledged. The photoelectron spectra work was supported by the Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S. Department of Energy (DOE) and was performed at the EMSL, a national scientific user facility sponsored by DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle for DOE. NR 51 TC 14 Z9 14 U1 2 U2 41 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0002-7863 J9 J AM CHEM SOC JI J. Am. Chem. Soc. PD NOV 27 PY 2013 VL 135 IS 47 BP 17919 EP 17924 DI 10.1021/ja408762r PG 6 WC Chemistry, Multidisciplinary SC Chemistry GA 267LO UT WOS:000328099400044 PM 24188017 ER PT J AU Fox, W Fiksel, G Bhattacharjee, A Chang, PY Germaschewski, K Hu, SX Nilson, PM AF Fox, W. Fiksel, G. Bhattacharjee, A. Chang, P. -Y. Germaschewski, K. Hu, S. X. Nilson, P. M. TI Filamentation Instability of Counterstreaming Laser-Driven Plasmas SO PHYSICAL REVIEW LETTERS LA English DT Article ID RELATIVISTIC COLLISIONLESS SHOCKS; ELECTRON-ION PLASMAS; MAGNETIC-FIELDS; WEIBEL INSTABILITY; GENERATION; ACCELERATION; WAVES AB Filamentation due to the growth of a Weibel-type instability was observed in the interaction of a pair of counterstreaming, ablatively driven plasma flows, in a supersonic, collisionless regime relevant to astrophysical collisionless shocks. The flows were created by irradiating a pair of opposing plastic (CH) foils with 1.8 kJ, 2-ns laser pulses on the OMEGA EP Laser System. Ultrafast laser-driven proton radiography was used to image the Weibel-generated electromagnetic fields. The experimental observations are in good agreement with the analytical theory of the Weibel instability and with particle-in-cell simulations. C1 [Fox, W.; Germaschewski, K.] Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA. [Fiksel, G.; Chang, P. -Y.; Hu, S. X.; Nilson, P. M.] Univ Rochester, Laser Energet Lab, Rochester, NY 14623 USA. [Fiksel, G.; Chang, P. -Y.; Nilson, P. M.] Univ Rochester, Fus Sci Ctr Extreme States Matter, Rochester, NY 14623 USA. [Bhattacharjee, A.] Dept Astrophys Sci, Princeton, NJ 08543 USA. [Bhattacharjee, A.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Fox, W (reprint author), Univ New Hampshire, Ctr Space Sci, Durham, NH 03824 USA. RI Hu, Suxing/A-1265-2007; Chang, Po-Yu/L-5745-2016 OI Hu, Suxing/0000-0003-2465-3818; FU Office of Science of the U.S. Department of Energy [DE-AC0500OR22725]; U.S. Department of Energy [DE-SC0007168, DE-SC0008655] FX The authors thank the OMEGA EP team for conducting the experiments. The particle-in-cell simulations were conducted on the Jaguar and Titan supercomputers through the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. This research used resources of the Oak Ridge Leadership Computing Facility located in the Oak Ridge National Laboratory, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC0500OR22725. This work is supported by the U.S. Department of Energy under Contracts No. DE-SC0007168 and No. DE-SC0008655. NR 34 TC 47 Z9 47 U1 5 U2 36 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 NOV 27 PY 2013 VL 111 IS 22 AR UNSP 225002 DI 10.1103/PhysRevLett.111.225002 PG 5 WC Physics, Multidisciplinary SC Physics GA 265HM UT WOS:000327941100014 PM 24329452 ER PT J AU Soh, JH Tucker, GS Pratt, DK Abernathy, DL Stone, MB Ran, S Bud'ko, SL Canfield, PC Kreyssig, A McQueeney, RJ Goldman, AI AF Soh, J. H. Tucker, G. S. Pratt, D. K. Abernathy, D. L. Stone, M. B. Ran, S. Bud'ko, S. L. Canfield, P. C. Kreyssig, A. McQueeney, R. J. Goldman, A. I. TI Inelastic Neutron Scattering Study of a Nonmagnetic Collapsed Tetragonal Phase in Nonsuperconducting CaFe2As2: Evidence of the Impact of Spin Fluctuations on Superconductivity in the Iron-Arsenide Compounds SO PHYSICAL REVIEW LETTERS LA English DT Article ID HIGH-TEMPERATURE SUPERCONDUCTIVITY; PRESSURE; AMBIENT AB The relationship between antiferromagnetic spin fluctuations and superconductivity has become a central topic of research in studies of superconductivity in the iron pnictides. We present unambiguous evidence of the absence of magnetic fluctuations in the nonsuperconducting collapsed tetragonal phase of CaFe2As2 via inelastic neutron scattering time-of-flight data, which is consistent with the view that spin fluctuations are a necessary ingredient for unconventional superconductivity in the iron pnictides. We demonstrate that the collapsed tetragonal phase of CaFe2As2 is nonmagnetic, and discuss this result in light of recent reports of high-temperature superconductivity in the collapsed tetragonal phase of closely related compounds. C1 [Soh, J. H.; Tucker, G. S.; Ran, S.; Bud'ko, S. L.; Canfield, P. C.; Kreyssig, A.; McQueeney, R. J.; Goldman, A. I.] Iowa State Univ, Ames Lab, US Dept Energy, Ames, IA 50011 USA. [Soh, J. H.; Tucker, G. S.; Ran, S.; Bud'ko, S. L.; Canfield, P. C.; Kreyssig, A.; McQueeney, R. J.; Goldman, A. I.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Pratt, D. K.] NIST, NIST Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Abernathy, D. L.; Stone, M. B.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. RP Goldman, AI (reprint author), Iowa State Univ, Ames Lab, US Dept Energy, Ames, IA 50011 USA. EM goldman@ameslab.gov RI Abernathy, Douglas/A-3038-2012; Stone, Matthew/G-3275-2011; Canfield, Paul/H-2698-2014; Tucker, Gregory/L-9357-2013; McQueeney, Robert/A-2864-2016; BL18, ARCS/A-3000-2012 OI Abernathy, Douglas/0000-0002-3533-003X; Stone, Matthew/0000-0001-7884-9715; Tucker, Gregory/0000-0002-2787-8054; McQueeney, Robert/0000-0003-0718-5602; FU Department of Energy, Basic Energy Sciences [DE-AC02-07CH11358]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy FX Work at the Ames Laboratory was supported by the Department of Energy, Basic Energy Sciences under Contract No. DE-AC02-07CH11358. Part of the research conducted at the ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. NR 39 TC 26 Z9 26 U1 1 U2 39 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 NOV 27 PY 2013 VL 111 IS 22 AR 227002 DI 10.1103/PhysRevLett.111.227002 PG 5 WC Physics, Multidisciplinary SC Physics GA 265HM UT WOS:000327941100019 PM 24329466 ER PT J AU Yue, AT Dewey, MS Gilliam, DM Greene, GL Laptev, AB Nico, JS Snow, WM Wietfeldt, FE AF Yue, A. T. Dewey, M. S. Gilliam, D. M. Greene, G. L. Laptev, A. B. Nico, J. S. Snow, W. M. Wietfeldt, F. E. TI Improved Determination of the Neutron Lifetime SO PHYSICAL REVIEW LETTERS LA English DT Article ID (LIF)-LI-6 REFERENCE DEPOSITS; B-10; TRAP AB The most precise determination of the neutron lifetime using the beam method was completed in 2005 and reported a result of tau(n) = 886.3 +/- 1.2 [stat] +/- 3.2 [syst]) s. The dominant uncertainties were attributed to the absolute determination of the fluence of the neutron beam (2.7 s). The fluence was measured with a neutron monitor that counted the neutron-induced charged particles from absorption in a thin, well-characterized Li-6 deposit. The detection efficiency of the monitor was calculated from the areal density of the deposit, the detector solid angle, and the evaluated nuclear data file, ENDF/B-VI Li-6(n,t)(4) He thermal neutron cross section. In the current work, we measure the detection efficiency of the same monitor used in the neutron lifetime measurement with a second, totally absorbing neutron detector. This direct approach does not rely on the Li-6(n, t)(4); He cross section or any other nuclear data. The detection efficiency is consistent with the value used in 2005 but is measured with a precision of 0.057%, which represents a fivefold improvement in the uncertainty. We verify the temporal stability of the neutron monitor through ancillary measurements, allowing us to apply the measured neutron monitor efficiency to the lifetime result from the 2005 experiment. The updated lifetime is tau n = d887: 7 +/- 1.2 stat +/- 1: 9[(syst]) s. C1 [Yue, A. T.] Univ Maryland, Inst Res Elect & Appl Phys, College Pk, MD 20742 USA. [Yue, A. T.; Dewey, M. S.; Gilliam, D. M.; Nico, J. S.] NIST, Gaithersburg, MD 20899 USA. [Yue, A. T.; Greene, G. L.] Univ Tennessee, Knoxville, TN 37996 USA. [Greene, G. L.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Laptev, A. B.; Wietfeldt, F. E.] Tulane Univ, New Orleans, LA 70118 USA. [Laptev, A. B.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Snow, W. M.] Indiana Univ, Bloomington, IN 47408 USA. RP Yue, AT (reprint author), Univ Maryland, Inst Res Elect & Appl Phys, College Pk, MD 20742 USA. EM andrew.yue@nist.gov RI Laptev, Alexander/D-4686-2009; OI Laptev, Alexander/0000-0002-9759-9907; Yue, Andrew/0000-0001-5340-8470 FU NIST (U.S. Department of Commerce); U S. Department of Energy Office of Nuclear Physics [DE-SC0005925, DE-FG0203ER41258]; National Science Foundation [PHY-0855310, PHY-1068712, PHY-1205266]; Indiana University Center for Spacetime Symmetries FX We thank W.F. Guthrie for developing and performing the Bayesian analysis used to set limits on Delta rho. We thank J.R. Stoup for performing the dimensional metrology on the neutron monitor aperture rig. We gratefully acknowledge the support of NIST (U.S. Department of Commerce), the U S. Department of Energy Office of Nuclear Physics (Grants No. DE-SC0005925 and No. DE-FG0203ER41258), and the National Science Foundation (Grants No. PHY-0855310, No. PHY-1068712, and No. PHY-1205266). W.M.S. acknowledges support from the Indiana University Center for Spacetime Symmetries. NR 23 TC 28 Z9 28 U1 0 U2 23 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 NOV 27 PY 2013 VL 111 IS 22 AR 222501 DI 10.1103/PhysRevLett.111.222501 PG 4 WC Physics, Multidisciplinary SC Physics GA 265HM UT WOS:000327941100010 PM 24329445 ER PT J AU Hupin, G Langhammer, J Navratil, P Quaglioni, S Calci, A Roth, R AF Hupin, Guillaume Langhammer, Joachim Navratil, Petr Quaglioni, Sofia Calci, Angelo Roth, Robert TI Ab initio many-body calculations of nucleon-He-4 scattering with three-nucleon forces SO PHYSICAL REVIEW C LA English DT Article ID EFFECTIVE-FIELD THEORY; CORE-SHELL-MODEL; POLARIZATION MEASUREMENTS; HAMILTONIANS; C-12 AB We extend the ab initio no-core shell model/resonating-group method to include three-nucleon (3N) interactions for the description of nucleon-nucleus collisions. We outline the formalism, give algebraic expressions for the 3N-force integration kernels, and discuss computational aspects of two alternative implementations. The extended theoretical framework is then applied to nucleon-He-4 elastic scattering using similarity-renormalization-group (SRG)-evolved nucleon-nucleon plus 3N potentials derived from chiral effective field theory. We analyze the convergence properties of the calculated phase shifts and explore their dependence upon the SRG evolution parameter. We include up to six excited states of the He-4 target and find significant effects from the inclusion of the chiral 3N force, e. g., it enhances the spin-orbit splitting between the 3/2(-) and 1/2(-) resonances and leads to an improved agreement with the phase shifts obtained from an accurate R-matrix analysis of the five-nucleon experimental data. We find remarkably good agreement with measured differential cross sections at various energies below the d-H-3 threshold, while analyzing powers manifest larger deviations from experiment for certain energies and angles. C1 [Hupin, Guillaume; Quaglioni, Sofia] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA. [Langhammer, Joachim; Calci, Angelo; Roth, Robert] Tech Univ Darmstadt, Inst Kernphys, D-64289 Darmstadt, Germany. [Navratil, Petr] TRIUMF, Vancouver, BC V6T 2A3, Canada. RP Hupin, G (reprint author), Lawrence Livermore Natl Lab, POB 808,L-414, Livermore, CA 94551 USA. EM hupin1@llnl.gov; joachim.langhammer@physik.tu-darmstadt.de; navratil@triumf.ca; quaglioni1@llnl.gov; angelo.calci@physik.tu-darmstadt.de; robert.roth@physik.tu-darmstadt.de RI Roth, Robert/B-6502-2008 FU LLNL [DE-AC52-07NA27344]; US DOE/SC/NP [SCW1158]; Deutsche Forschungsgemeinschaft [SFB 634]; Helmholtz International Center for FAIR within the framework of the LOEWE program launched by the State of Hesse; BMBF [06DA7074I]; NSERC [401945-2011]; Canadian National Research Council; LLNL institutional Computing Grand Challenge program; Julich Supercomputing Center; LOEWE-CSC Frankfurt; Office of Science of the US Department of Energy [DE-AC0205CHH11231] FX Prepared in part by LLNL under Contract No. DE-AC52-07NA27344. We acknowledge support from the US DOE/SC/NP (Work Proposal No. SCW1158), from the Deutsche Forschungsgemeinschaft through Contract SFB 634, from the Helmholtz International Center for FAIR within the framework of the LOEWE program launched by the State of Hesse, from the BMBF through Contract No. 06DA7074I, and from NSERC Grant No. 401945-2011. TRIUMF receives funding via a contribution through the Canadian National Research Council. Computing support for this work came from the LLNL institutional Computing Grand Challenge program, the Julich Supercomputing Center, the LOEWE-CSC Frankfurt, and the National Energy Research Scientific Computing Center supported by the Office of Science of the US Department of Energy under Contract No. DE-AC0205CHH11231. NR 59 TC 29 Z9 29 U1 0 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0556-2813 EI 1089-490X J9 PHYS REV C JI Phys. Rev. C PD NOV 27 PY 2013 VL 88 IS 5 AR 054622 DI 10.1103/PhysRevC.88.054622 PG 16 WC Physics, Nuclear SC Physics GA 265FP UT WOS:000327935700009 ER PT J AU Irvine, D Chen, AA Parikh, A Setoodehnia, K Faestermann, T Hertenberger, R Wirth, HF Bildstein, V Bishop, S Clark, JA Deibel, CM Hendriks, J Herlitzius, C Krucken, R Lennard, WN Lepyoshkina, O Longland, R Rugel, G Seiler, D Straub, K Wrede, C AF Irvine, D. Chen, A. A. Parikh, A. Setoodehnia, K. Faestermann, T. Hertenberger, R. Wirth, H. -F. Bildstein, V. Bishop, S. Clark, J. A. Deibel, C. M. Hendriks, J. Herlitzius, C. Kruecken, R. Lennard, W. N. Lepyoshkina, O. Longland, R. Rugel, G. Seiler, D. Straub, K. Wrede, C. TI Evidence for the existence of the astrophysically important 6.40-MeV state of S-31 SO PHYSICAL REVIEW C LA English DT Article ID ENERGY-LEVELS; CLASSICAL NOVAE; EXCITED-STATES; REACTION-RATES; BETA-DECAY; NUCLEOSYNTHESIS; CL-31 AB Proton-unbound excited states of S-31 have been populated with the S-32(d, t)S-31 reaction at a beam energy of 24 MeV. Tritons corresponding to S-31 states with E-x(S-31) approximate to 6.3-7.1 MeV were momentum analyzed with a high resolution quadrupole-dipole-dipole-dipole (Q3D) magnetic spectrograph at six angles ranging from theta(lab) = 15 degrees to 58.5 degrees. We report a statistically significant detection of an astrophysically important state at E-x(S-31) = 6402 (2) keV, whose existence as a third state in this region has been under debate. Using updated A = 31 nuclear structure information, we present a new set of proposed S-31-P-31 mirror assignments for 31S, in which this state is tentatively assigned a spin of 7/2. This level, corresponding to a P-30 + p resonance at 271 keV, is likely to have a significant influence on the P-30(p, gamma)S-31 reaction rate in explosive hydrogen burning in classical novae. C1 [Irvine, D.; Chen, A. A.; Setoodehnia, K.] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Parikh, A.; Longland, R.] Univ Politecn Cataluna, Dept Fis Enginyeria Nucl, E-08036 Barcelona, Spain. [Parikh, A.; Faestermann, T.; Bishop, S.; Herlitzius, C.; Kruecken, R.; Lepyoshkina, O.; Rugel, G.; Seiler, D.; Straub, K.] Tech Univ Munich, Physik Dept E12, D-85748 Garching, Germany. [Hertenberger, R.] Ludwig Maximilians Univ Munchen, Fak Physik, D-85784 Garching, Germany. [Bildstein, V.] Univ Guelph, Dept Phys, Guelph, ON N1G 2M7, Canada. [Clark, J. A.; Deibel, C. M.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA. [Deibel, C. M.] Michigan State Univ, Joint Inst Nucl Astrophys, E Lansing, MI 48824 USA. [Hendriks, J.; Lennard, W. N.] Western Univ, Dept Phys & Astron, London, ON N6A 3K7, Canada. [Kruecken, R.] TRIUMF Natl Lab, Div Sci, Vancouver, BC V6T 2A3, Canada. [Wrede, C.] Univ Washington, Dept Phys, Seattle, WA 98195 USA. [Wrede, C.] Michigan State Univ, Dept Phys & Astron, Natl Supercond Cyclotron Lab, E Lansing, MI 48824 USA. RP Irvine, D (reprint author), McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. EM irvinedt@mcmaster.ca RI Kruecken, Reiner/A-1640-2013; OI Kruecken, Reiner/0000-0002-2755-8042; Faestermann, Thomas/0000-0002-6603-8787 FU Natural Sciences and Engineering Research Council of Canada; US Department of Energy [DE-AC02-06CH11357, DE-FG02-97ER41020]; Spanish MICINN [AYA2010-15685, EUI2009-04167]; E.U. FEDER funds; ESF EUROCORES program EuroGENESIS FX We thank the MLL staff for their contributions. This work was supported by the Natural Sciences and Engineering Research Council of Canada, the US Department of Energy under Grants No. DE-AC02-06CH11357 and No. DE-FG02-97ER41020, and the DFG cluster of excellence "Origin and Structure of the Universe." A. P. and R. L. were partially supported by the Spanish MICINN grants AYA2010-15685 and EUI2009-04167, the E.U. FEDER funds, and the ESF EUROCORES program EuroGENESIS. NR 34 TC 6 Z9 6 U1 0 U2 8 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 0556-2813 EI 1089-490X J9 PHYS REV C JI Phys. Rev. C PD NOV 27 PY 2013 VL 88 IS 5 AR 055803 DI 10.1103/PhysRevC.88.055803 PG 7 WC Physics, Nuclear SC Physics GA 265FP UT WOS:000327935700011 ER PT J AU Altmannshofer, W Harnik, R Zupan, J AF Altmannshofer, Wolfgang Harnik, Roni Zupan, Jure TI Low energy probes of PeV scale sfermions SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Supersymmetry Phenomenology ID ELECTRIC-DIPOLE MOMENTS; MINIMAL FLAVOR VIOLATION; HIGGS-BOSON-EXCHANGE; MASS MATRIX MODELS; TO-LEADING ORDER; STANDARD MODEL; SPLIT SUPERSYMMETRY; CP VIOLATION; LEPTON-FLAVOR; PHYSICS AB We derive bounds on squark and slepton masses in mini-split supersymmetry scenario using low energy experiments. In this setup gauginos are at the TeV scale, while sfermions are heavier by a loop factor. We cover the most sensitive low energy probes including electric dipole moments (EDMs), meson oscillations and charged lepton flavor violation (LFV) transitions. A leading log resummation of the large logs of gluino to sfermion mass ratio is performed. A sensitivity to PeV squark masses is obtained at present from kaon mixing measurements. A number of observables, including neutron EDMs, mu to e transitions and charmed meson mixing, will start probing sfermion masses in the 100 TeV-1000 TeV range with the projected improvements in the experimental sensitivities. We also discuss the implications of our results for a variety of models that address the flavor hierarchy of quarks and leptons. We find that EDM searches will be a robust probe of models in which fermion masses are generated radiatively, while LFV searches remain sensitive to simple-texture based flavor models. C1 [Altmannshofer, Wolfgang; Harnik, Roni] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Zupan, Jure] Univ Cincinnati, Dept Phys, Cincinnati, OH 45221 USA. RP Altmannshofer, W (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA. EM waltmann@fnal.gov; roni.harnik@gmail.com; jure.zupan@cern.ch FU Fermi Research Alliance, LLC [De-AC02-07CH11359]; United States Department of Energy; U.S. National Science Foundation under CAREER [PHY-1151392]; National Science Foundation [NSF PHY11-25915]; Perimeter Institute for Theoretical Physics; Government of Canada through Industry Canada; Province of Ontario through the Ministry of Economic Development Innovation FX We would like to thank Alex Kagan, Graham Kribs and Markus Luty for useful discussions. Fermilab is operated by the Fermi Research Alliance, LLC under Contract No. De-AC02-07CH11359 with the United States Department of Energy. J.Z. was supported in part by the U.S. National Science Foundation under CAREER Grant PHY-1151392. We would like to thank KITP for warm hospitality during completion of this work and acknowledge that this research was supported in part by the National Science Foundation under Grant No. NSF PHY11-25915. The research of W.A. was supported in part by Perimeter Institute for Theoretical Physics. Research at Perimeter Institute is supported by the Government of Canada through Industry Canada and by the Province of Ontario through the Ministry of Economic Development & Innovation. NR 101 TC 35 Z9 35 U1 0 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 NOV 27 PY 2013 IS 11 AR 202 DI 10.1007/JHEP11(2013)202 PG 42 WC Physics, Particles & Fields SC Physics GA 264FA UT WOS:000327861200002 ER PT J AU Shoji, TD Zhu, ZH Leger, JM AF Shoji, Tyko D. Zhu, Zihua Leger, Janelle M. TI Characterizing Ion Profiles in Dynamic Junction Light-Emitting Electrochemical Cells SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE polymer light-emitting electrochemical cell (LEC); organic electronics; electrochemical doping; conjugated polymers; secondary ion mass spectrometry ID I-N JUNCTION; TEMPERATURE; LIFETIME; MODEL AB Organic semiconductors have the unique ability to conduct both ionic and electronic charge carriers in thin films, an emerging advantage in applications such as light. emitting devices, transistors, and electrochromic devices, among others. Evidence suggests that the profiles of ions and electrochemical doping in the polymer film during operation significantly impact the performance and stability of the device. However, few studies have directly characterized ion profiles within LECs. Here, we present an in-depth study of the profiles of ion distributions in LECs following application of voltage, via time-of-flight secondary ion mass spectrometry. Ion distributions were characterized with regard to film thickness, salt concentration, applied voltage, and relaxation over time. Results provide insight into the correlation between ion profiles and device performance, as well as potential approaches to tuning the electrochemical doping processes in LECs. C1 [Shoji, Tyko D.; Leger, Janelle M.] Western Washington Univ, Dept Phys & Astron, Bellingham, WA 98225 USA. [Zhu, Zihua] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Leger, JM (reprint author), Western Washington Univ, Dept Phys & Astron, Bellingham, WA 98225 USA. EM janelle.leger@wwu.edu RI Zhu, Zihua/K-7652-2012 FU National Science Foundation [DMR-1057209]; Washington NASA Space Grant Consortium Research Award; Western Washington University; Department of Energy's Office of Biological and Environmental Research at Pacific Northwest National Laboratory FX The authors gratefully acknowledge the National Science Foundation (DMR-1057209), the Washington NASA Space Grant Consortium Research Award, and Western Washington University for supporting this research. A portion of the research was performed using EMSL, a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory. NR 38 TC 14 Z9 15 U1 1 U2 29 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1944-8244 J9 ACS APPL MATER INTER JI ACS Appl. Mater. Interfaces PD NOV 27 PY 2013 VL 5 IS 22 BP 11509 EP 11514 DI 10.1021/am403805j PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA 263MI UT WOS:000327812300005 PM 24175736 ER PT J AU Lin, JH He, WD Vilayurganapathy, S Peppernick, SJ Wang, B Palepu, S Remec, M Hess, WP Hmelo, AB Pantelides, ST Dickerson, JH AF Lin, Junhao He, Weidong Vilayurganapathy, Subramanian Peppernick, Samuel J. Wang, Bin Palepu, Sandeep Remec, Miroslav Hess, Wayne P. Hmelo, Anthony B. Pantelides, Sokrates T. Dickerson, James H. TI Growth of Solid and Hollow Gold Particles through the Thermal Annealing of Nanoscale Patterned Thin Films SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE hollow gold particle; thermal annealing; e-beam lithographical patterning; focused ion beam; photoemission electron microscopy ID SURFACE-PLASMON FIELDS; SPINODAL DECOMPOSITION; OPTICAL-PROPERTIES; RAMAN-SCATTERING; NANOPARTICLES; NANOSPHERES; MICROSCOPE AB Through thermally annealing well-arrayed, circular, nanoscale thin films of gold, deposited onto [111] silicon/silicon dioxide substrates, both solid and hollow gold particles of different morphologies with controllable sizes were obtained. The circular thin films formed individual particles or clusters of particles by tuning their diameter. Hollow gold particles were characterized by their diameter, typically larger than 400 nm; these dimensions and properties were confirmed by cross-section scanning electron microscopy. Hollow gold particles also exhibited plasmonic field enhancement under photoemission electron microscopy. Potential growth mechanisms for these structures were explored. C1 [Lin, Junhao; Wang, Bin; Palepu, Sandeep; Remec, Miroslav; Hmelo, Anthony B.; Pantelides, Sokrates T.; Dickerson, James H.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Lin, Junhao; He, Weidong; Hmelo, Anthony B.; Pantelides, Sokrates T.; Dickerson, James H.] Vanderbilt Univ, Vanderbilt Inst Nanoscale Sci & Engn, Nashville, TN 37235 USA. [He, Weidong] Vanderbilt Univ, Interdisciplinary Program Mat Sci, Nashville, TN 37235 USA. [He, Weidong; Peppernick, Samuel J.; Hess, Wayne P.] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA. [Vilayurganapathy, Subramanian] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Vilayurganapathy, Subramanian] Western Michigan Univ, Kalamazoo, MI 49008 USA. RP Dickerson, JH (reprint author), Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. EM james.h.dickerson@vanderbilt.edu RI Wang, Bin/E-8301-2011; Vilayur Ganapathy, Subramanian/A-1670-2013; Dickerson, James/F-7950-2013; Lin, Junhao/D-7980-2015 OI Wang, Bin/0000-0001-8246-1422; Dickerson, James/0000-0001-9636-6303; Lin, Junhao/0000-0002-2195-2823 FU National Science Foundation (NSF) [DMR-0757380, CAREER DMR-1054161]; DTRA [HDTRA1-10-1-0047]; Center for Science Outreach at Vanderbilt University; William A. and Nancy F. McMinn Endowment; NSF [ARI-R2 DMR-0963361] FX This research is partially supported by the National Science Foundation (NSF): Awards DMR-0757380 and CAREER DMR-1054161 W.H., M.R, and J.H.D.), DTRA Grant No. HDTRA1-10-1-0047 (B.W. and S.T.P.), Center for Science Outreach at Vanderbilt University (S.P.), and the William A. and Nancy F. McMinn Endowment (S.T.P.). Portions of this work were performed at the Vanderbilt Institute of Nanoscale Science and Engineering, using facilities renovated under NSF ARI-R2 DMR-0963361. NR 34 TC 8 Z9 8 U1 0 U2 18 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1944-8244 J9 ACS APPL MATER INTER JI ACS Appl. Mater. Interfaces PD NOV 27 PY 2013 VL 5 IS 22 BP 11590 EP 11596 DI 10.1021/am402633u PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA 263MI UT WOS:000327812300017 PM 24144267 ER PT J AU Scharf, TW Goeke, RS Kotula, PG Prasad, SV AF Scharf, T. W. Goeke, R. S. Kotula, P. G. Prasad, S. V. TI Synthesis of Au-MoS2 Nanocomposites: Thermal and Friction-Induced Changes to the Structure SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE molybdenum disulfide; nanocomposite; friction; in situ heating; Ostwald ripening; transmission electron microscopy ID ULTRA-LOW FRICTION; THIN-FILMS; TUNGSTEN DISULFIDE; TRIBOLOGICAL PROPERTIES; MOS2 NANOPARTICLES; COATINGS; WEAR; TEMPERATURE; PERFORMANCE; LUBRICANTS AB The synthesis of Au-MoS2 nanocomposite thin films and the evolution of their structures during film growth, in situ transmission electron microscopy (TEM) heating, and sliding contact were investigated. TEM revealed that the films deposited at ambient (room) temperature (RT) consisted of 2-4 nm size Au particles in a matrix of MoS2. With increasing growth temperatures, the nanocomposite film exhibited structural changes: the Au nanoparticles coarsened by diffusion-driven Ostwald ripening to 5-10 nm size and the MoS2 basal planes encapsulated the Au nanoparticles thereby forming a solid Au-core MoS2 structure. However, when the RT deposited film was heated inside the TEM, the highly ordered MoS2 basal planes did not encapsulate the Au, suggesting that MoS2 surface diffusivity during film growth is different than MoS2 bulk diffusion. Increases in MoS2, crystallinity and coarsening of Au nanoparticles (up to 10 nm at 600 degrees C) were observed during in situ TEM heating of the RT deposited film. Sliding contact during friction and wear tests resulted in a pressure-induced reorientation of MoS2 basal planes parallel to the sliding direction. The subsurface coarsened Au nanoparticles also provide an underlying load support allowing shear of surface MoS2 basal planes. C1 [Scharf, T. W.; Goeke, R. S.; Kotula, P. G.; Prasad, S. V.] Sandia Natl Labs, Mat Sci & Engn Ctr, Albuquerque, NM 87185 USA. RP Prasad, SV (reprint author), Sandia Natl Labs, Mat Sci & Engn Ctr, POB 5800, Albuquerque, NM 87185 USA. RI Kotula, Paul/A-7657-2011 OI Kotula, Paul/0000-0002-7521-2759 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. The authors would like to acknowledge Nic Argibay for critical review. We also thank Cathy Sobczak for co-sputtering the films, Garry Bryant for preparing FIB samples, and Richard Grant for electron microprobe analysis. NR 43 TC 11 Z9 11 U1 10 U2 121 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1944-8244 J9 ACS APPL MATER INTER JI ACS Appl. Mater. Interfaces PD NOV 27 PY 2013 VL 5 IS 22 BP 11762 EP 11767 DI 10.1021/am4034476 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA 263MI UT WOS:000327812300039 PM 24191763 ER PT J AU He, YZ Basnet, P Murph, SEH Zhao, YP AF He, Yizhuo Basnet, Pradip Murph, Simona E. Hunyadi Zhao, Yiping TI Ag Nanoparticle Embedded TiO2 Composite Nanorod Arrays Fabricated by Oblique Angle Deposition: Toward Plasmonic Photocatalysis SO ACS APPLIED MATERIALS & INTERFACES LA English DT Article DE oblique angle co-deposition; nanorods; plasmonic photocatalyst; Ag nanoparticle embedded TiO2 ID VISIBLE-LIGHT; HYDROGEN-PRODUCTION; TITANIUM-DIOXIDE; CARBON-DIOXIDE; DOPED TIO2; SURFACE; WATER; REDUCTION; FILMS; CODEPOSITION AB Using a unique oblique angle co-deposition technique, well-aligned arrays of Ag nanoparticle embedded TiO2 composite nanorods have been fabricated with different concentrations of Ag. The structural, optical, and photocatalytic properties of the composite nanostructures are investigated using a variety of experimental techniques and compared with those of pure TiO2 nanorods fabricated similarly. Ag nanoparticles are formed in the composite nanorods, which increase the visible light absorbance due to localized surface plasmon resonance. The Ag concentrations and the annealing conditions are found to affect the size and the density of Ag nanoparticles and their optical properties. The Ag nanoparticle embedded TiO2, nanostructures exhibit enhanced photocatalytic activity compared to pure TiO2, under visible- or UV-light illumination. Ag plays different roles in assisting the photocatalysis with different light sources. Ag can be excited and can inject electrons to TiO2, working as an electron donor under visible light. While under UV illumination, Ag acts as an electron acceptor to trap the photogenerated electrons in TiO2. Due to the opposite electron transfer direction under UV and visible light, the presence of Ag may not result in a greater enhancement in the photocatalytic performance. C1 [He, Yizhuo; Basnet, Pradip; Zhao, Yiping] Univ Georgia, Dept Phys & Astron, Athens, GA 30602 USA. [He, Yizhuo; Basnet, Pradip; Zhao, Yiping] Univ Georgia, Nanoscale Sci & Engn Ctr, Athens, GA 30602 USA. [Murph, Simona E. Hunyadi] Savannah River Natl Lab, Aiken, SC 29808 USA. RP He, YZ (reprint author), Univ Georgia, Dept Phys & Astron, Athens, GA 30602 USA. EM yizhuohe@physast.uga.edu RI Zhao, Yiping/A-4968-2008; He, Yizhuo/P-7803-2016; Basnet, Pradip/N-6649-2015 OI He, Yizhuo/0000-0002-1160-8746; Basnet, Pradip/0000-0002-5619-7581 FU Savannah River National Laboratory LDRD-DOE program; National Science Foundation [ECCS-1029609] FX We gratefully acknowledge the support from Savannah River National Laboratory LDRD-DOE program and partial support from the National Science Foundation (Grant No. ECCS-1029609). NR 54 TC 27 Z9 29 U1 6 U2 114 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1944-8244 J9 ACS APPL MATER INTER JI ACS Appl. Mater. Interfaces PD NOV 27 PY 2013 VL 5 IS 22 BP 11818 EP 11827 DI 10.1021/am4035015 PG 10 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA 263MI UT WOS:000327812300046 PM 24168227 ER PT J AU Bambal, AS Kugler, EL Gardner, TH Dadyburjor, DB AF Bambal, Ashish S. Kugler, Edwin L. Gardner, Todd H. Dadyburjor, Dady B. TI Effect of Surface Modification by Chelating Agents on Fischer- Tropsch Performance of Co/SiO2 Catalysts SO INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH LA English DT Article ID HYDROCARBON SYNTHESIS; MECHANISTIC ASPECTS; COBALT DISPERSION; CO; HYDROGENATION; REDUCIBILITY; KINETICS AB The silica support of a Co-based catalyst for Fischer-Tropsch (FT) synthesis was modified by the chelating agents (CAs) nitrilotriacetic acid (NTA) and ethylenediaminetetraacetic acid (EDTA). After the modification, characterization of the fresh and spent catalysts shows reduced crystallite sizes, a better-dispersed Co3O4 phase on the calcined samples, and increased metal dispersions for the reduced samples. The CA-modified catalysts display higher CO conversions, product yields, reaction rates, and rate constants. The improved FT performance of CA-modified catalysts is attributed to the formation of stable complexes with Co. The superior performance of the EDTA-modified catalyst in comparison to the NTA-modified catalyst is due to the higher affinity of the former for complex formation with Co ions. C1 [Bambal, Ashish S.; Kugler, Edwin L.; Dadyburjor, Dady B.] W Virginia Univ, Dept Chem Engn, Morgantown, WV 26506 USA. [Bambal, Ashish S.; Kugler, Edwin L.; Gardner, Todd H.; Dadyburjor, Dady B.] US DOE, Natl Energy Technol Lab, Morgantown, WV 26505 USA. RP Dadyburjor, DB (reprint author), W Virginia Univ, Dept Chem Engn, Morgantown, WV 26506 USA. EM dady.dadyburjor@mail.wvu.edu FU National Energy Technology Laboratory, RDS [DE-AC26-04NT41817] FX This work was performed with partial support obtained under the National Energy Technology Laboratory, RDS Contract No. DE-AC26-04NT41817. The authors would like to thank James Poston and Gabriela Perhinschi for their assistance with the physical characterization. NR 30 TC 1 Z9 1 U1 2 U2 23 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0888-5885 J9 IND ENG CHEM RES JI Ind. Eng. Chem. Res. PD NOV 27 PY 2013 VL 52 IS 47 BP 16675 EP 16688 DI 10.1021/ie4019676 PG 14 WC Engineering, Chemical SC Engineering GA 263MJ UT WOS:000327812400015 ER PT J AU Ge, WW Devreugd, CP Phelan, D Zhang, QH Ahart, M Li, JF Luo, HS Boatner, LA Viehland, D Gehring, PM AF Ge, Wenwei Devreugd, Christopher P. Phelan, D. Zhang, Qinhui Ahart, Muhtar Li, Jiefang Luo, Haosu Boatner, Lynn A. Viehland, Dwight Gehring, Peter M. TI Lead-free and lead-based ABO(3) perovskite relaxors with mixed-valence A-site and B-site disorder: Comparative neutron scattering structural study of (Na1/2Bi1/2) TiO3 and Pb(Mg1/3Nb2/3)O-3 SO PHYSICAL REVIEW B LA English DT Article ID SINGLE-CRYSTAL; DIFFUSE-SCATTERING; PHASE-TRANSITIONS; AVERAGE STRUCTURE; BISMUTH-TITANATE; FERROELECTRICS; BEHAVIOR; NA0.5BI0.5TIO3; TEMPERATURES; ANOMALIES AB We report the results of neutron elastic-scattering measurements made between -250 degrees C and 620 degrees C on the lead-free relaxor (Na1/2Bi1/2)TiO3 (NBT). Strong, anisotropic, elastic diffuse scattering intensity decorates the (100), (110), (111), (200), (210), and (220) Bragg peaks at room temperature. The wave-vector dependence of this diffuse scattering is compared to that in the lead-based relaxor Pb(Mg1/3Nb2/3)O-3 (PMN) to determine if any features might be common to relaxors. Prominent ridges in the elastic diffuse scattering intensity contours that extend along < 110 > are seen that exhibit the same zone dependence as those observed in PMN and other lead-based relaxors. These ridges disappear gradually on heating above the cubic-to-tetragonal phase transition temperature T-CT = 523 degrees C, which is also near the temperature at which the dielectric permittivity begins to deviate from Curie-Weiss behavior. We thus identify the < 110 >-oriented ridges as a relaxor-specific property. The diffuse scattering contours also display narrower ridges oriented along < 100 > that are consistent with the x-ray results of Kreisel et al. [Phys. Rev. B 68, 014113 (2003)]; these vanish near 320 degrees C, indicating that they have a different physical origin. The < 100 >-oriented ridges are not observed in PMN. We observe no equivalent relaxor-specific elastic diffuse scattering from the homovalent relaxor analogues K0.95Li0.05TiO3 (A-site disordered) and KTa0.95Nb0.05O3 (B-site disordered). This suggests that the < 110 >-oriented diffuse scattering ridges are correlated with the presence of strong random electric fields and invites a reassessment of what defines the relaxor phase. We find that doping NBT with 5.6% BaTiO3, a composition close to the morphotropic phase boundary with enhanced piezoelectric properties, increases the room-temperature correlation length along [1 (1) over bar0] from 40 to 60 angstrom while doubling the associated integrated diffuse scattering. Similar behavior was reported by Matsuura et al. [Phys. Rev. B 74, 144107 (2006)] for morphotropic compositions of PMN doped with PbTiO3. Finally, we comment on the recent observation of monoclinicity in NBT at room temperature by placing a strict bound on the strength of the (1/2 1/2 1/2) superlattice reflection associated with the Cc space group based on the atomic coordinates published in the x-ray study by Aksel et al. [Appl. Phys. Lett. 98, 152901 (2011)] for NBT. We show that a skin effect, analogous to that reported in the relaxors PZN-xPT and PMN-xPT, can reconcile our neutron single-crystal data with the x-ray powder data of Aksel et al. [Appl. Phys. Lett. 98, 152901 (2011)]. Our finding of a skin effect in a lead-free, A-site disordered, heterovalent relaxor supports the idea that it arises in the presence of strong random electric fields. C1 [Ge, Wenwei; Devreugd, Christopher P.; Li, Jiefang; Viehland, Dwight] Virginia Polytech Inst & State Univ, Dept Mat Sci & Engn, Blacksburg, VA 24061 USA. [Phelan, D.; Gehring, Peter M.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Zhang, Qinhui; Luo, Haosu] Chinese Acad Sci, Shanghai Inst Ceram, Shanghai 201800, Peoples R China. [Ahart, Muhtar] Carnegie Inst Sci, Geophys Lab, Washington, DC 20015 USA. [Boatner, Lynn A.] Oak Ridge Natl Lab, Div Solid State, Oak Ridge, TN 37831 USA. RP Ge, WW (reprint author), Virginia Polytech Inst & State Univ, Dept Mat Sci & Engn, Blacksburg, VA 24061 USA. EM wenweige@vt.edu RI Boatner, Lynn/I-6428-2013 OI Boatner, Lynn/0000-0002-0235-7594 FU US Department of Energy [DE-FG02-07ER46480]; US Office of Naval Research [N00014-13-1-0049]; Natural Science Foundation of China [51332009]; Shanghai Rising-Star Program [11QA1407500]; U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division FX This work was supported by the US Department of Energy under Grant No. DE-FG02-07ER46480 (D.V.), US Office of Naval Research under Grant No. N00014-13-1-0049 (J.F.L.), the Natural Science Foundation of China under Grant No. 51332009, and the Shanghai Rising-Star Program No. 11QA1407500. Research at the Oak Ridge National Laboratory for one author (L.A.B.) is sponsored by the U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division. The identification of any commercial product or trade name does not imply endorsement or recommendation by the National Institute of Standards and Technology. We acknowledge fruitful conversations with S. B. Vakhrushev and Guangyong Xu. The authors thank Dr. Shuichi Wakimoto for kindly providing his neutron diffuse scattering data measured on a single crystal of (K0.95Li0.05)TaO3. NR 75 TC 21 Z9 21 U1 12 U2 91 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 NOV 27 PY 2013 VL 88 IS 17 AR 174115 DI 10.1103/PhysRevB.88.174115 PG 19 WC Physics, Condensed Matter SC Physics GA 265EW UT WOS:000327933500001 ER PT J AU Guchhait, S Ohldag, H Arenholz, E Ferrer, DA Mehta, A Banerjee, SK AF Guchhait, Samaresh Ohldag, Hendrik Arenholz, Elke Ferrer, Domingo A. Mehta, Apurva Banerjee, Sanjay K. TI Magnetic ordering of implanted Mn in HOPG substrates SO PHYSICAL REVIEW B LA English DT Article ID INVERTED HYSTERESIS LOOPS; COBALT THIN-FILMS; BAND-STRUCTURE; MANGANESE CARBIDES; ELECTRONIC-PROPERTIES; ROOM-TEMPERATURE; GRAPHITE; CRYSTALLIZATION; PHOTOEMISSION; SPECTROSCOPY AB Currently, significant research efforts are geared towards using carbon-based materials for electronic applications. Here we report the observation of magnetic ordering of implanted Mn in HOPG substrates. Superconducting quantum interference device measurements show higher moments for Mn-doped samples and also the existence of double and inverted hysteresis in both undoped and doped samples. High-resolution transmission electron microscopy shows the presence of nanocrystals in implanted samples. Grazing incidence synchrotron x-ray diffraction studies show the presence of three stable manganese carbides, including antiferromagnetic Mn23C6. X-ray magnetic circular dichroism (XMCD) measurements show ferromagnetic ordering of Mn moments at temperatures below similar to 100 K. However, a very weak XMCD signal indicates that only about 1% of Mn atoms are ferromagnetically ordered. We conclude that the observed Mn ferromagnetic ordering is caused by uncompensated Mn moments on the surface of antiferromagnetic Mn23C6 nanocrystals that are aligned by the local magnetic field. C1 [Guchhait, Samaresh; Ferrer, Domingo A.; Banerjee, Sanjay K.] Univ Texas Austin, Microelect Res Ctr, Austin, TX 78758 USA. [Ohldag, Hendrik; Mehta, Apurva] Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Arenholz, Elke] Adv Light Source, Berkeley, CA 94720 USA. RP Guchhait, S (reprint author), Univ Texas Austin, Microelect Res Ctr, Austin, TX 78758 USA. EM samaresh@physics.utexas.edu RI Ohldag, Hendrik/F-1009-2014 FU SWAN-NRI; NSF NNIN; NSF ERC-NASCENT; NSF DMR [0605828]; Welch Foundation [F-1191]; University of California [DE-AC02-05CH11231] FX This work is supported by SWAN-NRI, NSF NNIN, NSF ERC-NASCENT, NSF DMR Grant No. 0605828, and Welch Foundation Grant No. F-1191. SSRL and ALS are national user facilities supported by the Department of Energy, Office of Basic Energy Sciences. SSRL is operated by Stanford University. ALS is operated by the University of California under Contract No. DE-AC02-05CH11231. NR 70 TC 1 Z9 1 U1 0 U2 16 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 NOV 27 PY 2013 VL 88 IS 17 DI 10.1103/PhysRevB.88.174425 PG 8 WC Physics, Condensed Matter SC Physics GA 265EW UT WOS:000327933500004 ER PT J AU Khan, SN Alam, A Johnson, DD AF Khan, S. N. Alam, Aftab Johnson, Duane D. TI Low-energy planar magnetic defects in BaFe2As2: Nanotwins, twins, antiphase, and domain boundaries SO PHYSICAL REVIEW B LA English DT Article ID SUPERCONDUCTIVITY; PNICTIDES AB In BaFe2As2, structural and magnetic planar defects begin to proliferate below the structural phase transition, affecting descriptions of magnetism and superconductivity. We study, using density-functional theory, the stability and magnetic properties of competing antiphase and domain boundaries, twins and isolated nanotwins (twin nuclei), and spin excitations proposed and/or observed. These nanoscale defects have a very low surface energy (22-210 m Jm(-2)), with twins favorable to the mesoscale. Defects exhibit smaller moments confined near their boundaries-making a uniform-moment picture inappropriate for long-range magnetic order in real samples. Nanotwins explain features in measured pair distribution functions so should be considered when analyzing scattering data. All these defects can be weakly mobile and/or can have fluctuations that lower assessed "ordered" moments from longer spatial and/or time averaging and should be considered directly. C1 [Khan, S. N.; Johnson, Duane D.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. [Khan, S. N.; Alam, Aftab; Johnson, Duane D.] US DOE, Ames Lab, Ames, IA 50011 USA. [Alam, Aftab] Indian Inst Technol, Dept Phys, Mumbai 400076, Maharashtra, India. [Johnson, Duane D.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. RP Khan, SN (reprint author), Univ Illinois, Dept Phys, 1110 W Green St, Urbana, IL 61801 USA. EM snkhan@illinois.edu; aftab@phy.iitb.ac.in; ddj@ameslab.gov OI Johnson, Duane/0000-0003-0794-7283 FU US Department of Energy (DOE), Office of Basic Energy Science, Division of Materials Science and Engineering; Center for Defect Physics, an Energy Frontier Research Center at ORNL; US DOE by Iowa State University [DE-AC02-07CH11358] FX This work was supported by the US Department of Energy (DOE), Office of Basic Energy Science, Division of Materials Science and Engineering (seed funding), and, for S.N.K., by the Center for Defect Physics, an Energy Frontier Research Center at ORNL. The Ames Laboratory is operated for the US DOE by Iowa State University under Contract No. DE-AC02-07CH11358. NR 52 TC 1 Z9 1 U1 0 U2 25 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 NOV 27 PY 2013 VL 88 IS 18 AR 184515 DI 10.1103/PhysRevB.88.184515 PG 6 WC Physics, Condensed Matter SC Physics GA 265EX UT WOS:000327933600008 ER PT J AU Plonka, N Kemper, AF Graser, S Kampf, AP Devereaux, TP AF Plonka, N. Kemper, A. F. Graser, S. Kampf, A. P. Devereaux, T. P. TI Tunneling spectroscopy for probing orbital anisotropy in iron pnictides SO PHYSICAL REVIEW B LA English DT Article ID DETWINNED BA(FE1-XCOX)(2)AS-2; SUPERCONDUCTOR; TRANSITION; CA(FE1-XCOX)(2)AS-2; FERROPNICTIDES; SCATTERING; MAGNETISM; SYMMETRY; DYNAMICS; STATES AB Using realistic multiorbital tight-binding Hamiltonians and the T -matrix formalism, we explore the effects of a nonmagnetic impurity on the local density of states in Fe-based compounds. We show that scanning tunneling spectroscopy (STS) has very specific anisotropic signatures that track the evolution of orbital splitting (OS) and antiferromagnetic gaps. Both anisotropies exhibit two patterns that split in energy with decreasing temperature, but for OS these two patterns map onto each other under 90 degrees rotation. STS experiments that observe these signatures should expose the underlying magnetic and orbital order as a function of temperature across various phase transitions. C1 [Plonka, N.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Plonka, N.; Kemper, A. F.; Devereaux, T. P.] Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Plonka, N.; Kemper, A. F.; Devereaux, T. P.] Stanford Univ, Geballe Lab Adv Mat, Stanford, CA 94305 USA. [Kemper, A. F.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Graser, S.; Kampf, A. P.] Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnetism, D-86135 Augsburg, Germany. RP Plonka, N (reprint author), Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. EM nachumplonka@gmail.com; tpd@slac.stanford.edu RI Kemper, Alexander/F-8243-2016 OI Kemper, Alexander/0000-0002-5426-5181 FU US Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering [DE-AC02-76SF00515]; DFG [TRR 80] FX We would like to acknowledge helpful discussions with C. Arguello, C.-C. Chen, M. Claassen, R. Fernandes, J. Kang, B. Moritz, E. Nowadnick, A. Pasupathy, E. Rosenthal, M. Sentef, R. Thomale, and M. Yi. We acknowledge support from the US Department of Energy, Office of Basic Energy Science, Division of Materials Science and Engineering, under Contract No. DE-AC02-76SF00515. S.G. and A.P.K. acknowledge support by the DFG through TRR 80. NR 86 TC 6 Z9 6 U1 1 U2 17 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 NOV 27 PY 2013 VL 88 IS 17 DI 10.1103/PhysRevB.88.174518 PG 11 WC Physics, Condensed Matter SC Physics GA 265EW UT WOS:000327933500007 ER PT J AU Zhang, Q Tian, W Li, HF Kim, JW Yan, JQ McCallum, RW Lograsso, TA Zarestky, JL Bud'ko, SL McQueeney, RJ Vaknin, D AF Zhang, Qiang Tian, Wei Li, Haifeng Kim, Jong-Woo Yan, Jiaqiang McCallum, R. William Lograsso, Thomas A. Zarestky, Jerel L. Bud'ko, Sergey L. McQueeney, Robert J. Vaknin, David TI Magnetic structures and interplay between rare-earth Ce and Fe magnetism in single-crystal CeFeAsO SO PHYSICAL REVIEW B LA English DT Article ID SPIN-REORIENTATION TRANSITIONS; SCATTERING; SUPERCONDUCTORS; TEMPERATURE; HEAT AB Neutron and synchrotron resonant x-ray magnetic scattering (RXMS) complemented by heat capacity and resistivity measurements reveal the evolution of the magnetic structures of Fe and Ce sublattices in a CeFeAsO single crystal. The RXMS of magnetic reflections at the Ce L-II edge shows a magnetic transition that is specific to the Ce antiferromagnetic long-range ordering at T-Ce approximate to 4 K with short-range Ce ordering above T-Ce, whereas neutron diffraction measurements of a few magnetic reflections indicate a transition at T* approximate to 12 K with an unusual order parameter. Detailed order-parameter measurements on several magnetic reflections by neutrons show a weak anomaly at 4 K that we associate with the Ce ordering. The successive transitions at T-Ce and T* can also be clearly identified by two anomalies in heat capacity and resistivity measurements. The higher transition temperature at T* approximate to 12 K is mainly ascribed to Fe spin reorientation transition, below which Fe spins rotate uniformly and gradually in the ab plane. The Fe spin reorientation transition and short-range Ce ordering above T-Ce reflect the strong Fe-Ce couplings prior to long-range ordering of the Ce. The evolution of the intricate magnetic structures in CeFeAsO going through T* and T-Ce is proposed. C1 [Zhang, Qiang; Tian, Wei; Li, Haifeng; Yan, Jiaqiang; McCallum, R. William; Lograsso, Thomas A.; Zarestky, Jerel L.; Bud'ko, Sergey L.; McQueeney, Robert J.; Vaknin, David] Ames Lab, Ames, IA 50011 USA. [Zhang, Qiang; Li, Haifeng; Bud'ko, Sergey L.; McQueeney, Robert J.; Vaknin, David] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Tian, Wei; Yan, Jiaqiang] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Kim, Jong-Woo] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Yan, Jiaqiang] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [McCallum, R. William; Lograsso, Thomas A.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. RP Zhang, Q (reprint author), Ames Lab, Ames, IA 50011 USA. EM qzhangemail@gmail.com; vaknin@ameslab.gov RI Li, Haifeng/F-9743-2013; Zhang, Qiang/A-7901-2010; McQueeney, Robert/A-2864-2016; Vaknin, David/B-3302-2009; Tian, Wei/C-8604-2013 OI Zhang, Qiang/0000-0003-0389-7039; McQueeney, Robert/0000-0003-0718-5602; Vaknin, David/0000-0002-0899-9248; Tian, Wei/0000-0001-7735-3187 FU US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE-AC02-07CH11358]; US Department of Energy, Office of Science [DE-AC02-06CH11357]; US Department of Energy, Office of Basic Energy Sciences [DE-AC02-06CH11357]; US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division; Scientific User Facilities Division FX Research at Ames Laboratory is supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Contract No. DE-AC02-07CH11358. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. Work at ORNL was supported by the US Department of Energy, Basic Energy Sciences, Materials Sciences and Engineering Division (JQY) and the Scientific User Facilities Division (WT and JLZ). NR 31 TC 8 Z9 8 U1 3 U2 32 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 NOV 27 PY 2013 VL 88 IS 17 DI 10.1103/PhysRevB.88.174517 PG 9 WC Physics, Condensed Matter SC Physics GA 265EW UT WOS:000327933500006 ER PT J AU Morse, WM Orlov, YF Semertzidis, YK AF Morse, William M. Orlov, Yuri F. Semertzidis, Yannis K. TI rf Wien filter in an electric dipole moment storage ring: The "partially frozen spin" effect SO PHYSICAL REVIEW SPECIAL TOPICS-ACCELERATORS AND BEAMS LA English DT Article AB An rf Wien filter (WF) can be used in a storage ring to measure a particle's electric dipole moment (EDM). If the WF frequency equals the spin precession frequency without WF, and the oscillating WF fields are chosen so that the corresponding transverse Lorentz force equals zero, then a large source of systematic errors is canceled but the EDM signal is not. This effect, discovered by simulation, can be called the "partially frozen spin'' effect. C1 [Morse, William M.; Semertzidis, Yannis K.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Orlov, Yuri F.] Cornell Univ, Ithaca, NY 14853 USA. RP Semertzidis, YK (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM yannis@bnl.gov FU [DE-AC02-98CH10886] FX The work of W. M. M. and Y.K.S. is supported by DE-AC02-98CH10886. We thank N.N. Nikolaev and A. Silenko for very useful discussions. NR 11 TC 5 Z9 5 U1 0 U2 0 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 1098-4402 J9 PHYS REV SPEC TOP-AC JI Phys. Rev. Spec. Top.-Accel. Beams PD NOV 27 PY 2013 VL 16 IS 11 AR 114001 DI 10.1103/PhysRevSTAB.16.114001 PG 7 WC Physics, Nuclear; Physics, Particles & Fields SC Physics GA 265HT UT WOS:000327942000002 ER PT J AU Bielicki, JK Bittner, S Tabassum, J Hafiane, A Genest, J Azhar, S Johansson, J AF Bielicki, John K. Bittner, Stefanie Tabassum, Juveria Hafiane, Anouar Genest, Jacques Azhar, Salman Johansson, Jan TI Biological Action of ABCA1 Ligand Peptide ATI-5261 and its Analogs With Improved Safety Features SO CIRCULATION LA English DT Meeting Abstract CT Scientific Sessions and Resuscitation Science Symposium of the American-Heart-Association CY NOV 16-17, 2013 CL Dallas, TX SP Amer Heart Assoc DE Cardiovascular therapeutics; HDL; Apolipoproteins; Lipids; Vascular disease C1 [Bielicki, John K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Bittner, Stefanie; Tabassum, Juveria; Azhar, Salman] Stanford Univ, GRECC, VA Palo Alto Hlth Care Syst, Palo Alto, CA 94304 USA. [Hafiane, Anouar; Genest, Jacques] McGill Univ, Quebec City, PQ, Canada. [Johansson, Jan] Artery Therapeut, Cardiovasc Dis, San Ramon, CA USA. NR 0 TC 0 Z9 0 U1 0 U2 2 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA 530 WALNUT ST, PHILADELPHIA, PA 19106-3621 USA SN 0009-7322 EI 1524-4539 J9 CIRCULATION JI Circulation PD NOV 26 PY 2013 VL 128 IS 22 SU S MA 13853 PG 1 WC Cardiac & Cardiovascular Systems; Peripheral Vascular Disease SC Cardiovascular System & Cardiology GA AC0CR UT WOS:000332162903327 ER PT J AU Hafiane, A Bielicki, JK Johansson, JO Genest, J AF Hafiane, Anouar Bielicki, John K. Johansson, Jan O. Genest, Jacques TI Apolipoprotein (apo) Mimetic Peptides ATI-5261 and CS-6253 Induce ABCA1/ABCG1 Mediated HDL Formation and Maturation in a Process Including ABCA1 Oligomerization and LCAT in Way Similar to apoA-I SO CIRCULATION LA English DT Meeting Abstract CT Scientific Sessions and Resuscitation Science Symposium of the American-Heart-Association CY NOV 16-17, 2013 CL Dallas, TX SP Amer Heart Assoc DE HDL; HDL elevating therapies; Coronary heart disease; Heart disease C1 [Hafiane, Anouar] McGill Univ, Montreal, PQ, Canada. [Bielicki, John K.] Univ Calif, Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Johansson, Jan O.] Artery Therapeut, BioMimet Reversal Arterial Plaque, San Ramon, CA USA. [Genest, Jacques] McGill Univ, Div Cardiol, Cardiovasc Lab, Montreal, PQ, Canada. NR 0 TC 0 Z9 0 U1 0 U2 2 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA 530 WALNUT ST, PHILADELPHIA, PA 19106-3621 USA SN 0009-7322 EI 1524-4539 J9 CIRCULATION JI Circulation PD NOV 26 PY 2013 VL 128 IS 22 SU S MA 14760 PG 1 WC Cardiac & Cardiovascular Systems; Peripheral Vascular Disease SC Cardiovascular System & Cardiology GA AC0CR UT WOS:000332162904227 ER PT J AU Kajimoto, M Ledee, DR Xu, C Isern, N Olson, AK Portman, MA AF Kajimoto, Masaki Ledee, Dolena R. Xu, Chun Isern, Nancy Olson, Aaron K. Portman, Michael A. TI Triiodothyronine Modifies Mitochondrial Substrate Utilization and Facilitates Weaning From Extracorporeal Membrane Oxygenation Following Cardiac Injury SO CIRCULATION LA English DT Meeting Abstract CT Scientific Sessions and Resuscitation Science Symposium of the American-Heart-Association CY NOV 16-17, 2013 CL Dallas, TX SP Amer Heart Assoc DE Extracorporeal circulation; Pediatric cardiac intensive care; Thyroid hormones; Energy metabolism C1 [Kajimoto, Masaki; Ledee, Dolena R.; Xu, Chun; Olson, Aaron K.; Portman, Michael A.] Seattle Childrens Rsch Inst, Cntr Dev Therapeut, Seattle, WA USA. [Isern, Nancy] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA 530 WALNUT ST, PHILADELPHIA, PA 19106-3621 USA SN 0009-7322 EI 1524-4539 J9 CIRCULATION JI Circulation PD NOV 26 PY 2013 VL 128 IS 22 SU S MA 15633 PG 1 WC Cardiac & Cardiovascular Systems; Peripheral Vascular Disease SC Cardiovascular System & Cardiology GA AC0CR UT WOS:000332162905116 ER PT J AU Kajimoto, M Priddy, CMO Ledee, DR Xu, C Isern, N Olson, AK Portman, MA AF Kajimoto, Masaki Priddy, Colleen M. O'Kelly Ledee, Dolena R. Xu, Chun Isern, Nancy Olson, Aaron K. Portman, Michael A. TI Effects of Continuous Triiodothyronine Infusion on Citric Acid Cycle in the Normal Immature Swine Heart under Extracorporeal Membrane Oxygenation in vivo SO CIRCULATION LA English DT Meeting Abstract CT Scientific Sessions and Resuscitation Science Symposium of the American-Heart-Association CY NOV 16-17, 2013 CL Dallas, TX SP Amer Heart Assoc DE Extracorporeal circulation; Metabolism; Pediatric cardiac intensive care; Thyroid hormones C1 [Kajimoto, Masaki; Priddy, Colleen M. O'Kelly; Ledee, Dolena R.; Xu, Chun; Olson, Aaron K.; Portman, Michael A.] Seattle Childrens Rsch Inst, Cntr Dev Therapeut, Seattle, WA USA. [Isern, Nancy] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA 530 WALNUT ST, PHILADELPHIA, PA 19106-3621 USA SN 0009-7322 EI 1524-4539 J9 CIRCULATION JI Circulation PD NOV 26 PY 2013 VL 128 IS 22 SU S MA 12393 PG 1 WC Cardiac & Cardiovascular Systems; Peripheral Vascular Disease SC Cardiovascular System & Cardiology GA AC0CR UT WOS:000332162902219 ER PT J AU Ledee, D Smith, L Kajimoto, M Bruce, M Isern, N Xu, C Portman, M Olson, A AF Ledee, Dolena Smith, Lincoln Kajimoto, Masaki Bruce, Margaret Isern, Nancy Xu, Chun Portman, Michael Olson, Aaron TI C-Myc Regulates Substrate Oxidation Patterns During Early Pressure-Overload Hypertrophy SO CIRCULATION LA English DT Meeting Abstract CT Scientific Sessions and Resuscitation Science Symposium of the American-Heart-Association CY NOV 16-17, 2013 CL Dallas, TX SP Amer Heart Assoc DE Hypertrophy; Metabolism; Mitochondrial energetics, heart failure, arrhythmias C1 [Ledee, Dolena; Kajimoto, Masaki; Bruce, Margaret; Xu, Chun; Portman, Michael; Olson, Aaron] Seattle Childrens Rsch Inst, Seattle, WA USA. [Smith, Lincoln] Seattle Childrens Hosp, Seattle, WA USA. [Isern, Nancy] Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA USA. NR 0 TC 0 Z9 0 U1 0 U2 0 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA 530 WALNUT ST, PHILADELPHIA, PA 19106-3621 USA SN 0009-7322 EI 1524-4539 J9 CIRCULATION JI Circulation PD NOV 26 PY 2013 VL 128 IS 22 SU S MA 17989 PG 1 WC Cardiac & Cardiovascular Systems; Peripheral Vascular Disease SC Cardiovascular System & Cardiology GA AC0CR UT WOS:000332162907165 ER PT J AU Inglis, B Buckenmaier, K SanGiorgio, P Pedersen, AF Nichols, MA Clarke, J AF Inglis, Ben Buckenmaier, Kai SanGiorgio, Paul Pedersen, Anders F. Nichols, Matthew A. Clarke, John TI MRI of the human brain at 130 microtesla SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article ID ULTRA-LOW-FIELD; NUCLEAR-MAGNETIC-RESONANCE; LIQUID-STATE NMR; MU-T; RELAXATION; T-1-RHO; TIME; MAGNETOENCEPHALOGRAPHY; INSTRUMENTATION; TISSUE AB We present in vivo images of the human brain acquired with an ultralow field MRI (ULFMRI) system operating at a magnetic field B-0 similar to 130 mu T. The system features prepolarization of the proton spins at B-p similar to 80 mT and detection of the NMR signals with a superconducting, second-derivative gradiometer inductively coupled to a superconducting quantum interference device (SQUID). We report measurements of the longitudinal relaxation time T-1 of brain tissue, blood, and scalp fat at B-0 and Bp, and cerebrospinal fluid at B-0. We use these T-1 values to construct inversion recovery sequences that we combine with Carr-Purcell-Meiboom-Gill echo trains to obtain images in which one species can be nulled and another species emphasized. In particular, we show an image in which only blood is visible. Such techniques greatly enhance the already high intrinsic T-1 contrast obtainable at ULF. We further present 2D images of T-1 and the transverse relaxation time T-2 of the brain and show that, as expected at ULF, they exhibit similar contrast. Applications of brain ULFMRI include integration with systems for magnetoencephalography. More generally, these techniques may be applicable, for example, to the imaging of tumors without the need for a contrast agent and to modalities recently demonstrated with T-1. contrast imaging (T-1 in the rotating frame) at fields of 1.5 T and above. C1 [Inglis, Ben] Univ Calif Berkeley, Henry H Wheeler Jr Brain Imaging Ctr, Berkeley, CA 94720 USA. [Buckenmaier, Kai; SanGiorgio, Paul; Pedersen, Anders F.; Nichols, Matthew A.; Clarke, John] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Buckenmaier, Kai; SanGiorgio, Paul; Clarke, John] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Clarke, J (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM jclarke@berkeley.edu OI Pedersen, Anders Filsoe/0000-0002-4230-8404 FU Donaldson Trust and National Institutes of Health [5R21CA133338] FX We thank Steve Connolly for providing the watercooled polarizing coil and Rick Redfern for constructing the subject chair. We are indebted to Sarah Busch, Michael Hatridge, Fredrik Oisjoen, and Koos Zevenhoven for constructing the shielded room with a short eddycurrent decay time. This research was supported by the Donaldson Trust and National Institutes of Health Grant 5R21CA133338. K.B. gratefully acknowledges receipt of a fellowship from the Deutsche Forschungsgemeinschaft. NR 60 TC 14 Z9 14 U1 3 U2 26 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD NOV 26 PY 2013 VL 110 IS 48 BP 19194 EP 19201 DI 10.1073/pnas.1319334110 PG 8 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 257NB UT WOS:000327390400031 PM 24255111 ER PT J AU Buchanan, LE Dunkelberger, EB Tran, HQ Cheng, PN Chiu, CC Cao, P Raleigh, DP de Pablo, JJ Nowick, JS Zanni, MT AF Buchanan, Lauren E. Dunkelberger, Emily B. Tran, Huong Q. Cheng, Pin-Nan Chiu, Chi-Cheng Cao, Ping Raleigh, Daniel P. de Pablo, Juan J. Nowick, James S. Zanni, Martin T. TI Mechanism of IAPP amyloid fibril formation involves an intermediate with a transient beta-sheet SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE inhibitors; aggregation pathway; vibrational coupling ID POLYPEPTIDE IAPP; AMYLIN FIBRILS; SOLID-STATE; ISLET; PROTEIN; AGGREGATION; SPECTROSCOPY; FIBRILLOGENESIS; IDENTIFICATION; INHIBITOR AB Amyloid formation is implicated in more than 20 human diseases, yet the mechanism by which fibrils form is not well understood. We use 2D infrared spectroscopy and isotope labeling to monitor the kinetics of fibril formation by human islet amyloid polypeptide (hIAPP or amylin) that is associated with type 2 diabetes. We find that an oligomeric intermediate forms during the lag phase with parallel beta-sheet structure in a region that is ultimately a partially disordered loop in the fibril. We confirm the presence of this intermediate, using a set of homologous macrocyclic peptides designed to recognize beta-sheets. Mutations and molecular dynamics simulations indicate that the intermediate is on pathway. Disrupting the oligomeric beta-sheet to form the partially disordered loop of the fibrils creates a free energy barrier that is the origin of the lag phase during aggregation. These results help rationalize a wide range of previous fragment and mutation studies including mutations in other species that prevent the formation of amyloid plaques. C1 [Buchanan, Lauren E.; Dunkelberger, Emily B.; Tran, Huong Q.; Zanni, Martin T.] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA. [Cheng, Pin-Nan; Nowick, James S.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA. [Chiu, Chi-Cheng; de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [Chiu, Chi-Cheng; de Pablo, Juan J.] Argonne Natl Lab, Lemont, IL 60439 USA. [Cao, Ping; Raleigh, Daniel P.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. RP Zanni, MT (reprint author), Univ Wisconsin, Dept Chem, 1101 Univ Ave, Madison, WI 53706 USA. EM zanni@chem.wisc.edu FU National Science Foundation (NSF) [DGE-0718123]; National Institutes of Health (NIH) [DK79895]; NSF [CHE-1112188]; NIH [1R01DK088184, GM078114] FX We thank Randall Massey at the University of Wisconsin Medical School Electron Microscope Facility for help with TEM. Support for this research was provided by the National Science Foundation (NSF) Graduate Research Fellowship Program Grant DGE-0718123 (to L. E. B.), National Institutes of Health (NIH) Grant DK79895 (to E. B. D., H. Q. T., and M.T.Z.), NSF Grant CHE-1112188 (to P.-N.C. and J.S.N.), NIH Grant 1R01DK088184 (to C.-C. C. and J.J.d.P.), and NIH Grant GM078114 (to P.C. and D.P.R.). NR 49 TC 63 Z9 64 U1 6 U2 112 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD NOV 26 PY 2013 VL 110 IS 48 BP 19285 EP 19290 DI 10.1073/pnas.1314481110 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 257NB UT WOS:000327390400046 PM 24218609 ER PT J AU Marvel, K Bonfils, C AF Marvel, Kate Bonfils, Celine TI Identifying external influences on global precipitation SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE climate modeling; multimodel database; climate change detection ID SUBTROPICAL PRECIPITATION; HYDROLOGICAL CYCLE; OZONE DEPLETION; CLIMATE; ATTRIBUTION; MECHANISMS AB Changes in global (ocean and land) precipitation are among the most important and least well-understood consequences of climate change. Increasing greenhouse gas concentrations are thought to affect the zonal-mean distribution of precipitation through two basic mechanisms. First, increasing temperatures will lead to an intensification of the hydrological cycle ("thermodynamic" changes). Second, changes in atmospheric circulation patterns will lead to poleward displacement of the storm tracks and subtropical dry zones and to a widening of the tropical belt ("dynamic" changes). We demonstrate that both these changes are occurring simultaneously in global precipitation, that this behavior cannot be explained by internal variability alone, and that external influences are responsible for the observed precipitation changes. Whereas existing model experiments are not of sufficient length to differentiate between natural and anthropogenic forcing terms at the 95% confidence level, we present evidence that the observed trends result from human activities. C1 [Marvel, Kate; Bonfils, Celine] Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA 94551 USA. RP Marvel, K (reprint author), Lawrence Livermore Natl Lab, Program Climate Model Diag & Intercomparison, Livermore, CA 94551 USA. EM marvel1@llnl.gov RI Bonfils, Celine/H-2356-2012 OI Bonfils, Celine/0000-0002-4674-5708 FU Global Climate Modeling Program of the US Department of Energy (DOE) Office of Science; US DOE Lawrence Livermore National Laboratory (LLNL) [DE-AC52-07NA27344]; LLNL Laboratory Directed Research and Development award [13-ERD-032]; DOE FX We are very grateful to Ben Santer and Karl Taylor for helpful comments and infinite patience. This work was supported by the Global Climate Modeling Program of the US Department of Energy (DOE) Office of Science and was performed under the auspices of the US DOE Lawrence Livermore National Laboratory (LLNL) (Contract DE-AC52-07NA27344). K. M. was supported by an LLNL Laboratory Directed Research and Development award (tracking code 13-ERD-032). C. B. was supported by her DOE Early Career Research Program award. We acknowledge the World Climate Research Programme's Working Group on Coupled Modelling, which is responsible for CMIP, and we thank the climate modeling groups (listed in SI Appendix, Table S2 of this paper) for producing and making available their model output. For CMIP the US DOE's Program for Climate Model Diagnosis and Intercomparison provides coordinating support and led development of software infrastructure in partnership with the Global Organization for Earth System Science Portals. NR 27 TC 43 Z9 43 U1 9 U2 39 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD NOV 26 PY 2013 VL 110 IS 48 BP 19301 EP 19306 DI 10.1073/pnas.1314382110 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 257NB UT WOS:000327390400049 PM 24218561 ER PT J AU Hellsten, U Wright, KM Jenkins, J Shu, SQ Yuan, YW Wessler, SR Schmutz, J Willis, JH Rokhsar, DS AF Hellsten, Uffe Wright, Kevin M. Jenkins, Jerry Shu, Shengqiang Yuan, Yaowu Wessler, Susan R. Schmutz, Jeremy Willis, John H. Rokhsar, Daniel S. TI Fine-scale variation in meiotic recombination in Mimulus inferred from population shotgun sequencing SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE plant biology; population genetics ID SACCHAROMYCES-CEREVISIAE; ARABIDOPSIS-THALIANA; NUCLEOSOME POSITIONS; GENOME; HOTSPOTS; YEAST; INITIATION; RESOLUTION; ELEMENTS; BREAKS AB Meiotic recombination rates can vary widely across genomes, with hotspots of intense activity interspersed among cold regions. In yeast, hotspots tend to occur in promoter regions of genes, whereas in humans and mice, hotspots are largely defined by binding sites of the positive- regulatory domain zinc finger protein 9. To investigate the detailed recombination pattern in a flowering plant, we use shotgun resequencing of a wild population of the monkeyflower Mimulus guttatus to precisely locate over 400,000 boundaries of historic crossovers or gene conversion tracts. Their distribution defines some 13,000 hotspots of varying strengths, interspersed with cold regions of undetectably low recombination. Average recombination rates peak near starts of genes and fall off sharply, exhibiting polarity. Within genes, recombination tracts are more likely to terminate in exons than in introns. The general pattern is similar to that observed in yeast, as well as in positiveregulatory domain zinc finger protein 9- knockout mice, suggesting that recombination initiation described here in Mimulus may reflect ancient and conserved eukaryotic mechanisms. C1 [Hellsten, Uffe; Jenkins, Jerry; Shu, Shengqiang; Schmutz, Jeremy; Rokhsar, Daniel S.] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. [Wright, Kevin M.] Harvard Univ, Dept Organism & Evolutionary Biol, Cambridge, MA 02138 USA. [Jenkins, Jerry; Schmutz, Jeremy] HudsonAlpha Inst Biotechnol, Huntsville, AL 35806 USA. [Yuan, Yaowu] Univ Connecticut, Dept Ecol & Evolutionary Biol, Storrs, CT 06269 USA. [Wessler, Susan R.] Univ Calif Riverside, Riverside, CA 92521 USA. [Willis, John H.] Duke Univ, Dept Biol, Durham, NC 27708 USA. [Rokhsar, Daniel S.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. RP Hellsten, U (reprint author), Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA. EM UHellsten@lbl.gov; susan.wessler@ucr.edu OI Yuan, Yaowu/0000-0003-1376-0028 FU Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX The work conducted by the US Department of Energy Joint Genome Institute is supported by the Office of Science of the US Department of Energy under Contract DE-AC02-05CH11231. NR 28 TC 49 Z9 50 U1 3 U2 29 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD NOV 26 PY 2013 VL 110 IS 48 BP 19478 EP 19482 DI 10.1073/pnas.1319032110 PG 5 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 257NB UT WOS:000327390400079 PM 24225854 ER PT J AU Fan, JW Leung, LR Rosenfeld, D Chen, Q Li, ZQ Zhang, JQ Yan, HR AF Fan, Jiwen Leung, L. Ruby Rosenfeld, Daniel Chen, Qian Li, Zhanqing Zhang, Jinqiang Yan, Hongru TI Microphysical effects determine macrophysical response for aerosol impacts on deep convective clouds SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE aerosol-cloud interactions; aerosol indirect forcing ID SYSTEM-RESOLVING MODEL; PART I; TROPICAL CLOUD; CUMULUS CLOUD; TWP-ICE; PRECIPITATION; SIMULATIONS; RAIN; PARAMETERIZATION; INTENSIFICATION AB Deep convective clouds (DCCs) play a crucial role in the general circulation, energy, and hydrological cycle of our climate system. Aerosol particles can influence DCCs by altering cloud properties, precipitation regimes, and radiation balance. Previous studies reported both invigoration and suppression of DCCs by aerosols, but few were concerned with the whole life cycle of DCC. By conducting multiple monthlong cloud-resolving simulations with spectral-bin cloud microphysics that capture the observed macrophysical and microphysical properties of summer convective clouds and precipitation in the tropics and midlatitudes, this study provides a comprehensive view of how aerosols affect cloud cover, cloud top height, and radiative forcing. We found that although the widely accepted theory of DCC invigoration due to aerosol's thermodynamic effect (additional latent heat release from freezing of greater amount of cloud water) may work during the growing stage, it is microphysical effect influenced by aerosols that drives the dramatic increase in cloud cover, cloud top height, and cloud thickness at the mature and dissipation stages by inducing larger amounts of smaller but longer-lasting ice particles in the stratiform/anvils of DCCs, even when thermodynamic invigoration of convection is absent. The thermodynamic invigoration effect contributes up to similar to 27% of total increase in cloud cover. The overall aerosol indirect effect is an atmospheric radiative warming (3-5 W u m-2) and a surface cooling (-5 to -8 W center dot m(-)(2)). The modeling findings are confirmed by the analyses of ample measurements made at three sites of distinctly different environments. C1 [Fan, Jiwen; Leung, L. Ruby; Chen, Qian] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Rosenfeld, Daniel] Hebrew Univ Jerusalem, Inst Earth Sci, IL-91904 Jerusalem, Israel. [Chen, Qian] Nanjing Univ Informat Sci & Technol, Key Lab Aerosol Cloud Precipitat China Meteorol A, Nanjing 210044, Jiangsu, Peoples R China. [Li, Zhanqing] Beijing Normal Univ, State Key Lab Earth Surface Proc & Resource Ecol, Coll Global Change & Earth Syst Sci, Beijing 100875, Peoples R China. [Li, Zhanqing; Yan, Hongru] Univ Maryland, Dept Atmospher & Ocean Sci, College Pk, MD 20742 USA. [Li, Zhanqing; Yan, Hongru] Univ Maryland, Earth Syst Sci Interdisciplinary Ctr, College Pk, MD 20742 USA. [Zhang, Jinqiang] Chinese Acad Sci, Key Lab Middle Atmosphere & Global Environm Obser, Inst Atmospher Phys, Beijing 100029, Peoples R China. [Yan, Hongru] Lanzhou Univ, Coll Atmospher Sci, Lanzhou 730000, Peoples R China. RP Fan, JW (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. EM jiwen.fan@pnnl.gov RI Fan, Jiwen/E-9138-2011; Rosenfeld, Daniel/F-6077-2016; Li, Zhanqing/F-4424-2010 OI Rosenfeld, Daniel/0000-0002-0784-7656; Li, Zhanqing/0000-0001-6737-382X FU US Department of Energy (DOE) Office of Science Biological and Environmental Research; Atmospheric Sciences Research Program (ASR); Regional and Global Climate Modeling Program; Ministry of Science and Technology of China; National Key Program on Global Changes [2013CB955804, 2012CB955301]; Pacific Northwest National Laboratory (PNNL) [DE-AC05-76RL01830]; DOE ASR; National Science Foundation and National Aeronautics and Space Administration FX This study was supported by the US Department of Energy (DOE) Office of Science Biological and Environmental Research as part of Atmospheric Sciences Research Program (ASR) and the Regional and Global Climate Modeling Program, and the Ministry of Science and Technology of China under its National Key Program on Global Changes (2013CB955804 and 2012CB955301). The Pacific Northwest National Laboratory (PNNL) is operated for DOE by Battelle Memorial Institute under Contract DE-AC05-76RL01830. D. R. and Z.L. are also supported by DOE ASR. Additional sponsors to Z.L. are National Science Foundation and National Aeronautics and Space Administration. The research used data from the DOE Atmospheric Radiation Measurement Climate Research Facility. The model simulations were performed using PNNL Institutional Computing. NR 55 TC 59 Z9 59 U1 6 U2 52 PU NATL ACAD SCIENCES PI WASHINGTON PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA SN 0027-8424 J9 P NATL ACAD SCI USA JI Proc. Natl. Acad. Sci. U. S. A. PD NOV 26 PY 2013 VL 110 IS 48 BP E4581 EP E4590 DI 10.1073/pnas.1316830110 PG 10 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA 257NB UT WOS:000327390400011 PM 24218569 ER PT J AU Service, RJ Yano, J Dilbeck, PL Burnap, RL Hillier, W Debus, RJ AF Service, Rachel J. Yano, Junko Dilbeck, Preston L. Burnap, Robert L. Hillier, Warwick Debus, Richard J. TI Participation of Glutamate-333 of the D1 Polypeptide in the Ligation of the Mn4CaO5 Cluster in Photosystem II SO BIOCHEMISTRY LA English DT Article ID OXYGEN-EVOLVING COMPLEX; FTIR DIFFERENCE SPECTROSCOPY; WATER-OXIDIZING COMPLEX; S-STATE CYCLE; TRANSFORM INFRARED-ANALYSIS; SYNECHOCYSTIS SP PCC-6803; O BOND FORMATION; MANGANESE CLUSTER; UNDERGOES OXIDATION; MN CLUSTER AB In the 1.9 angstrom structural model of photosystem II (PDB: 3ARC), the amino acid residue Glu333 of the D1 polypeptide coordinates to the oxygen-evolving Mn4CaO5 cluster. This residue appears to be highly significant in that it bridges the two Mn ions (Mn-B3 and the "dangling" Mn-A4) that are also bridged by the oxygen atom O-5. This oxygen atom has been proposed to be derived from one of two substrate water molecules and to become incorporated into the product dioxygen molecule during the final step in the catalytic cycle. In addition, the backbone nitrogen of D1-Glu333 interacts directly with a nearby Cl- atom. To further explore the influence of this structurally unique residue on the properties of the Mn4CaO5 cluster, the D1-E333Q mutant of the cyanobacterium Synechocystis sp. PCC 6803 was characterized with a variety of biophysical and spectroscopic methods, including polarography, EPR, X-ray absorption, and FTIR difference spectroscopy. The kinetics of oxygen release in the mutant were essentially unchanged from those in wild-type. In addition, the oxygen flash yields exhibited normal period-four oscillations having normal S state parameters, although the yields were lower, indicative of the mutant's lower steady-state dioxygen evolution rate of approximately 30% compared to that of the wild-type. The S-1 state Mn-XANES and Mn-EXAFS and S-2 state multiline EPR signals of purified D1-E333Q PSII core complexes closely resembled those of wild-type, aside from having lower amplitudes. The Sn+1-minus-S-n FTIR difference spectra showed only minor alterations to the carbonyl, amide, and carboxylate stretching regions. However, the mutation eliminated a negative peak at 3663 cm(-1) in the weakly H-bonding O-H stretching region of the S-2-minus-S-1 FTIR difference spectrum and caused an approximately 9 cm(-1) downshift of the negative feature in this region of the S-1-minus-S-0 FTIR difference spectrum. We conclude that fully functional Mn4CaO5 clusters assemble in the presence of the D1-E333Q mutation but that the mutation decreases the yield of assembled clusters and alters the H-bonding properties of one or more water molecules or hydroxide groups that are located on or near the Mn4CaO5 cluster and that either deprotonate or form stronger hydrogen bonds during the S-0 to S-1 and S-1 to S-2 transitions. C1 [Service, Rachel J.; Debus, Richard J.] Univ Calif Riverside, Dept Biochem, Riverside, CA 92521 USA. [Yano, Junko] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Dilbeck, Preston L.; Burnap, Robert L.] Oklahoma State Univ, Dept Microbiol & Mol Genet, Stillwater, OK 74078 USA. [Hillier, Warwick] Australian Natl Univ, Res Sch Biol, Canberra, ACT 0200, Australia. RP Debus, RJ (reprint author), Univ Calif Riverside, Dept Biochem, Riverside, CA 92521 USA. EM richard.debus@ucr.edu FU Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences [DE-FG02-10ER16191, DE-AC02-05CH11231]; National Science Foundation [MCB-1244586] FX Mutant construction, EPR measurements, and FTIR studies were supported by the Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences (grant DE-FG02-10ER16191 to R.J.D.), X-ray absorption studies were supported by the Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences (grant DE-AC02-05CH11231 to J.Y.), oxygen release studies were supported by the National Science Foundation (grant MCB-1244586 to R.L.B.) NR 88 TC 10 Z9 10 U1 5 U2 36 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0006-2960 J9 BIOCHEMISTRY-US JI Biochemistry PD NOV 26 PY 2013 VL 52 IS 47 BP 8452 EP 8464 DI 10.1021/bi401339f PG 13 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA 262QR UT WOS:000327753200007 PM 24168467 ER PT J AU Bai, H Polini, A Delattre, B Tomsia, AP AF Bai, Hao Polini, Alessandro Delattre, Benjamin Tomsia, Antoni P. TI Thermoresponsive Composite Hydrogels with Aligned Macroporous Structure by Ice-Templated Assembly SO CHEMISTRY OF MATERIALS LA English DT Article DE bioinspired; hydrogel; composite; nacre; freeze-casting ID NANOCOMPOSITE HYDROGELS; MOLECULAR CHARACTERISTICS; DRUG-DELIVERY; NETWORK; CLAY; POLYMERIZATION; SCAFFOLDS; CARTILAGE; TOUGH; GELS AB Natural tissues, such as bone, tendon, and muscle, have well-defined hierarchical structures, which are crucial for their biological and mechanical functions. However, mimicking these structural features still remains a great challenge. In this study, we use ice-templated assembly and UV-initiated cryopolymerization to fabricate a novel kind of composite hydrogel which has both aligned macroporous structure at micrometer scale and a nacre-like layered structure at nanoscale. Such hydrogels are macroporous, are thermoresponsive, and exhibit excellent mechanical performance (they are tough and highly stretchable), attractive properties that have a significant impact on the wide applications of composite hydrogels, especially as tissue-engineering scaffolds. The fabrication method in this study including freeze-casting and cryopolymerization can also be applied to other materials, which makes it promising for designing and developing smart and multifunctional composite hydrogels with hierarchical structures. C1 [Bai, Hao; Polini, Alessandro; Delattre, Benjamin; Tomsia, Antoni P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Bai, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM hbai@lbl.gov RI Polini, Alessandro/A-2077-2012; Bai, Hao/J-5255-2012; Bai, Hao/D-1713-2017 OI Polini, Alessandro/0000-0002-3188-983X; Bai, Hao/0000-0002-1707-4976; Bai, Hao/0000-0002-3348-6129 FU National Institute of Dental; Craniofacial Research of the National Institutes of Health [1R01DE015633] FX Research reported in this publication was supported by the National Institute of Dental and Craniofacial Research of the National Institutes of Health under Award No. 1R01DE015633. The authors also thank Ms. Grace Lau, Dr. Wen Yuan, Dr. Sebastien Gottis, Dr. Kaiyang Niu, Dr. Renjia Zhou, Dr. Dong Wang, Lin Wang, and Yuan Chen for their kind help with the experiments. NR 38 TC 17 Z9 17 U1 20 U2 198 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD NOV 26 PY 2013 VL 25 IS 22 BP 4551 EP 4556 DI 10.1021/cm4025827 PG 6 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 262QK UT WOS:000327752500012 PM 24489436 ER PT J AU Janssen, Y Santhanagopalan, D Qian, DN Chi, MF Wang, XP Hoffmann, C Meng, YS Khalifah, PG AF Janssen, Yuri Santhanagopalan, Dhamodaran Qian, Danna Chi, Miaofang Wang, Xiaoping Hoffmann, Christina Meng, Ying Shirley Khalifah, Peter G. TI Reciprocal Salt Flux Growth of LiFePO4 Single Crystals with Controlled Defect Concentrations SO CHEMISTRY OF MATERIALS LA English DT Article DE olivine; sarcopside; endotaxy; defects; single crystal; reciprocal salt; LiFePO4; Fe-3(PO4)(2); Li3PO4; Fe2ClPO4 ID X-RAY-DIFFRACTION; TRANSPORT; CONDUCTIVITY; OLIVINES AB Improved methods for the flux growth of single crystals of the important battery material LiFePO4 have been developed, allowing the facile preparation of single crystals up to 1 cm across with well-developed facets at relatively low temperatures. The structural characterization of these samples by both powder X-ray diffraction and single crystal diffraction (X-ray and a in neutron) indicates that the samples are typically stoichiometric with a very low concentration of Fe defects on the Li site, though crystals with larger concentrations of defects can be specifically grown using Fe-rich fluxes. These defects occur through the formation of a Fe-rich (Li1-2xFex)FePO4 partial solid solution, in contrast to the antisite defects more commonly discussed in the literature which would preserve the ideal LiFePO4 stoichiometry. The LiFePO4 defects are shown to be sarcopside-like (2 Li+ -> Fe2+ + vacancy) based on compositions refined from single crystal diffraction data, the observed dependence of unit cell parameters on defect concentration, and their observed phase behavior (defects only appear in growths from fluxes which are Fe-rich relative to stoichiometric LiFePO4). The distribution of defects has been studied by aberration corrected scanning transmission electron microscopy and was found to be highly inhomogenous, suggesting that defect-containing crystals may consist of endotaxial intergrowths of olivine LiFePO4 and sarcopside Fe-3(PO4)(2) in a manner that minimizes the detrimental influence of Fe-Li defects on the rate of Li-ion transport within crystallites. C1 [Janssen, Yuri; Khalifah, Peter G.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Santhanagopalan, Dhamodaran; Qian, Danna; Meng, Ying Shirley] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA. [Chi, Miaofang] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. [Wang, Xiaoping; Hoffmann, Christina] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Khalifah, Peter G.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Khalifah, PG (reprint author), SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. EM kpete@bnl.gov RI Wang, Xiaoping/E-8050-2012; Qian, Danna/H-6580-2015; Chi, Miaofang/Q-2489-2015; hoffmann, christina/D-2292-2016 OI Wang, Xiaoping/0000-0001-7143-8112; Chi, Miaofang/0000-0003-0764-1567; hoffmann, christina/0000-0002-7222-5845 FU Northeastern Center for Chemical Energy Storage (NECCES); U.S. Department of Energy, Office of Basic Energy Sciences [DE-SC0001294, DE-AC02-98CH10886]; NYSTAR-NYSDED; Energy Frontier Research Center; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; Office of Basic Energy Sciences, U.S. Department of Energy; National Science Foundation [CHE-0840483] FX Research supported as part of the Northeastern Center for Chemical Energy Storage (NECCES), an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Basic Energy Sciences, under Award DE-SC0001294, including matching support from NYSTAR-NYSDED. Fruitful discussions with G. Ceder, R Kostecki, M. S. Whittingham, C. P. Grey, their group members, and other members of NECCES are gratefully acknowledged. This research utilized the facilities 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. The TOPAZ experiments at Oak Ridge National Laboratory's Spa nation Neutron Source were sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. The STEM experiments were carried out at the ORNL Shared Research Equipment (SHaRE) User Facility, which is sponsored by the Office of Basic Energy Sciences, U.S. Department of Energy. Additional thanks go to D. Middlemiss for calculating structure factors, V. Petricek for help with JANA, and P. Fenter and T. Fister for measurements of rocking curves. The Stony Brook University single crystal diffractometer was obtained through the support of the National Science Foundation Grant CHE-0840483. NR 31 TC 14 Z9 14 U1 7 U2 52 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0897-4756 EI 1520-5002 J9 CHEM MATER JI Chem. Mat. PD NOV 26 PY 2013 VL 25 IS 22 BP 4574 EP 4584 DI 10.1021/cm4027682 PG 11 WC Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA 262QK UT WOS:000327752500015 ER PT J AU Essig, R Kuflik, E McDermott, SD Volansky, T Zurek, KM AF Essig, Rouven Kuflik, Eric McDermott, Samuel D. Volansky, Tomer Zurek, Kathryn M. TI Constraining light dark matter with diffuse X-ray and gamma-ray observations SO JOURNAL OF HIGH ENERGY PHYSICS LA English DT Article DE Cosmology of Theories beyond the SM; Supersymmetric Effective Theories; Supersymmetry Breaking ID STERILE NEUTRINOS; MILKY-WAY; ANNIHILATION; GALAXY; PARAMETERS; GRAVITINO; BOUNDS; HALOS; FERMI AB We present constraints on decaying and annihilating dark matter (DM) in the 4 keV to 10 GeV mass range, using published results from the satellites HEAO-1, INTEGRAL, COMPTEL, EGRET, and the Fermi Gamma-ray Space Telescope. We derive analytic expressions for the gamma-ray spectra from various DM decay modes, and find lifetime constraints in the range 10(24) - 10(28) sec, depending on the DM mass and decay mode. We map these constraints onto the parameter space for a variety of models, including a hidden photino that is part of a kinetically mixed hidden sector, a gravitino with R-parity violating decays, a sterile neutrino, DM with a dipole moment, and a dark pion. The indirect constraints on sterile-neutrino and hidden-photino DM are found to be more powerful than other experimental or astrophysical probes in some parts of parameter space. While our focus is on decaying DM, we also present constraints on DM annihilation to electron-positron pairs. We find that if the annihilation is p-wave suppressed, the galactic diffuse constraints are, depending on the DM mass and velocity at recombination, more powerful than the constraints from the Cosmic Microwave Background. C1 [Essig, Rouven] SUNY Stony Brook, CN Yang Inst Theoret Phys, Stony Brook, NY 11794 USA. [Kuflik, Eric; Volansky, Tomer] Tel Aviv Univ, Raymond & Beverly Sackler Sch Phys & Astron, IL-69978 Tel Aviv, Israel. [McDermott, Samuel D.; Zurek, Kathryn M.] Univ Michigan, Michigan Ctr Theoret Phys, Ann Arbor, MI 48105 USA. [McDermott, Samuel D.] Fermilab Natl Accelerator Lab, Theoret Astrophys Dept, Batavia, IL 60510 USA. RP McDermott, SD (reprint author), Univ Michigan, Michigan Ctr Theoret Phys, Ann Arbor, MI 48105 USA. EM rouven.essig@stonybrook.edu; ekuflik@gmail.com; mcdermod@umich.edu; tomerv@post.tau.ac.il; kzurek@umich.edu OI Kuflik, Eric/0000-0003-0455-0467 FU DoE Early Career research program [DESC0008061]; Sloan Foundation Research Fellowship; DoE [de-sc0007859]; NSF CAREER award [PHY 1049896]; NASA Astrophysics Theory grant [NNX11AI17G]; Fermilab Fellowship in Theoretical Physics; United States Department of Energy [DE-AC02-07CH11359]; Israel Science Foundation; US-Israel Binational Science Foundation; EU-FP7 Marie Curie; CIG fellowship; I-CORE Program of the Planning and Budgeting Committee; Israel Science Foundation [NO 1937/12] FX We thank Kfir Blum, German Arturo Gomez-Vargas, Shmuel Nussinov, Javier Redondo, Robert Shrock, and Andrew Strong for helpful discussions. RE is supported in part by the DoE Early Career research program DESC0008061 and by a Sloan Foundation Research Fellowship. SDM and KZ are supported by the DoE under contract de-sc0007859, by NSF CAREER award PHY 1049896, and by NASA Astrophysics Theory grant NNX11AI17G. SDM is supported by the Fermilab Fellowship in Theoretical Physics. Fermilab is operated by Fermi Research Alliance, LLC, under Contract No. DE-AC02-07CH11359 with the United States Department of Energy. TV is supported in part by a grant from the Israel Science Foundation, the US-Israel Binational Science Foundation, the EU-FP7 Marie Curie, CIG fellowship and by the I-CORE Program of the Planning and Budgeting Committee and The Israel Science Foundation (grant NO 1937/12). NR 112 TC 49 Z9 49 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 NOV 26 PY 2013 IS 11 AR 193 DI 10.1007/JHEP11(2013)193 PG 29 WC Physics, Particles & Fields SC Physics GA 264EO UT WOS:000327860000001 ER PT J AU Hearon, K Besset, CJ Lonnecker, AT Ware, T Voit, WE Wilson, TS Wooley, KL Maitland, DJ AF Hearon, Keith Besset, Celine J. Lonnecker, Alexander T. Ware, Taylor Voit, Walter E. Wilson, Thomas S. Wooley, Karen L. Maitland, Duncan J. TI A Structural Approach to Establishing a Platform Chemistry for the Tunable, Bulk Electron Beam Cross-Linking of Shape Memory Polymer Systems SO MACROMOLECULES LA English DT Article ID BIOMEDICAL APPLICATIONS; FOAMS; ELASTOMER; NETWORKS; BEHAVIOR; DENSITY; RUBBER AB The synthetic design and thermomechanical characterization of shape memory polymers (SMPs) built from a new polyurethane chemistry that enables facile, bulk and tunable crosslinking of low-molecular weight thermoplastics by electron beam irradiation is reported in this study. SMPs exhibit stimuli-induced geometry changes and are being proposed for applications in numerous fields. We have previously reported a polyurethane SMP system that exhibits the complex processing capabilities of thermoplastic polymers and the mechanical robustness and tunability of thermomechanical properties that are often characteristic of thermoset materials. These previously reported polyurethanes suffer practically because the thermoplastic molecular weights needed to achieve target cross-link densities severely limit high-throughput thermoplastic processing and because thermally unstable radiation-sensitizing additives must be used to achieve high enough cross-link densities to enable desired tunable shape memory behavior. In this study, we demonstrate the ability to manipulate cross-link density in low-molecular weight aliphatic thermoplastic polyurethane SMPs (M-w aslow as similar to 1.5 kDa) without radiation-sensitizing additives by incorporating specific structural motifs into the thermoplastic polymer side chains that we hypothesized would significantly enhance susceptibility to e-beam cross-linking. A custom diol monomer was first synthesized and then implemented in the synthesis of neat thermoplastic polyurethane SMPs that were irradiated at doses ranging from 1 to 500 kGy. Dynamic mechanical analysis (DMA) demonstrated rubbery moduli to be tailorable between 0.1 and 55 MPa, and both DMA and sol/gel analysis results provided fundamental insight into our hypothesized mechanism of electron beam cross-linking, which enables controllable bulk cross-linking to be achieved in highly processable, low-molecular weight thermoplastic shape memory polymers without sensitizing additives. C1 [Hearon, Keith; Maitland, Duncan J.] Texas A&M Univ, Dept Biomed Engn, College Stn, TX 77843 USA. [Besset, Celine J.; Lonnecker, Alexander T.; Wooley, Karen L.] Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA. [Ware, Taylor; Voit, Walter E.] Univ Texas Dallas, Dept Mat Sci & Engn, Richardson, TX 75080 USA. [Hearon, Keith; Wilson, Thomas S.] Lawrence Livermore Natl Lab, Div Chem Sci, Phys & Life Sci Directorate, Livermore, CA 94550 USA. RP Maitland, DJ (reprint author), Texas A&M Univ, Dept Biomed Engn, College Stn, TX 77843 USA. EM djmaitland@tamu.edu RI Wooley, Karen/D-4399-2015; Ware, Taylor/A-7130-2017 OI Wooley, Karen/0000-0003-4086-384X; Ware, Taylor/0000-0001-7996-7393 FU U.S. Department of Energy [DE-AC52-07NA27344]; National Science Foundation Graduate Research Fellowship [1114211, 2011113646]; National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering Grant [R0IEB000462]; National Science Foundation [CHE-1057441]; Welch Foundation W. T. Doherty-Welch Chair in Chemistry [A-0001] FX This work was partially performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. This material is also based upon work supported by the National Science Foundation Graduate Research Fellowship No. 1114211 and No. 2011113646 and by National Institutes of Health/National Institute of Biomedical Imaging and Bioengineering Grant R0IEB000462. The authors also acknowledge financial support from the National Science Foundation (CHE-1057441) and the Welch Foundation W. T. Doherty-Welch Chair in Chemistry (A-0001). NR 38 TC 9 Z9 9 U1 3 U2 93 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD NOV 26 PY 2013 VL 46 IS 22 BP 8905 EP 8916 DI 10.1021/ma4018372 PG 12 WC Polymer Science SC Polymer Science GA 262QO UT WOS:000327752900018 PM 25411511 ER PT J AU Buitrago, CF Alam, TM Opper, KL Aitken, BS Wagener, KB Winey, KI AF Buitrago, C. Francisco Alam, Todd M. Opper, Kathleen L. Aitken, Brian S. Wagener, Kenneth B. Winey, Karen I. TI Morphological Trends in Precise Acid- and Ion-Containing Polyethylenes at Elevated Temperature SO MACROMOLECULES LA English DT Article ID PHOSPHONIC ACID; SIDE GROUPS; IONOMERS; CRYSTALLIZATION; COPOLYMERS; COORDINATION; SIMULATIONS; DYNAMICS; BEHAVIOR; NMR AB The morphologies at elevated temperatures (T > T-g, T-m,) of 12 precise, polyethylene (PE)-based copolymers with acrylic acid (AA), phosphonic acid (PA), and 1-methylimidazolium bromide (1mBr) groups were studied via X-ray scattering. These precise copolymers enable direct comparisons focusing on the length of the spacer between the functional groups and the type of functional group. The polar groups in these materials self-assemble into microphase-separated aggregates dispersed throughout the nonpolar PE matrix. At high temperatures the PE segments are amorphous, such that the aggregates are distributed in a liquid-like manner in 11 of these precise copolymers. The correlation distances between aggregates increase with the following: carbon spacer length between pendant groups, size and volume fraction of the pendant species, and functional group configuration (single vs geminal substitution). In addition, comparisons are made between precise copolymers and pseudorandom copolymers of the same pendant concentration, wherein the interaggregate distances are much better defined with precise copolymers. Finally, the local packing in copolymers with geminal substitution of PA pendant groups is less compact, which might facilitate ion conduction. C1 [Buitrago, C. Francisco; Winey, Karen I.] Univ Penn, Dept Biomol & Chem Engn, Philadelphia, PA 19104 USA. [Alam, Todd M.] Sandia Natl Labs, Dept Elect Opt & Nano Mat, Albuquerque, NM 87185 USA. [Opper, Kathleen L.; Aitken, Brian S.; Wagener, Kenneth B.] Univ Florida, Dept Chem, George & Josephine Butler Polymer Res Lab, Gainesville, FL 32611 USA. [Winey, Karen I.] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. RP Winey, KI (reprint author), Univ Penn, Dept Biomol & Chem Engn, Philadelphia, PA 19104 USA. EM winey@seas.upenn.edu FU National Science Foundation [11-03858, DMR11-20901, DMR-1203136]; E.I. DuPont de Nemours Co.; The Dow Chemical Company; Northwestern University; U.S. DOE [DE-AC02-06CH11357]; U.S. Army Research Laboratory; U.S. Army Research Office [W911NF-09-1-0290]; Sandia LDRD program; United States department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was supported by the National Science Foundation Polymers Program, Grant DMR (11-03858). We acknowledge the use of facilities at the University of Pennsylvania funded in part by the MRSEC Program of the National Science Foundation (No. DMR11-20901). A portion of this work was performed at the DuPont-Northwestern-Dow Collaborative Access Team (DND-CAT) located at Sector S of the Advanced Photon Source (APS). DND-CAT is supported by E.I. DuPont de Nemours & Co., The Dow Chemical Company and Northwestern University. Use of the APS, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. We wish to express our gratitude to Dr. Jamie Ford (UPenn), J. David Londono and William E. Guise (DuPont) for experimental advice and beamline setup at the APS. The synthetic portion was funded in part by the U.S. Army Research Laboratory and the U.S. Army Research Office under Grant No. W911NF-09-1-0290, and by the National Science Foundation under Grant No. DMR-1203136 (K.L.O., B.SA., and K.B.W.). Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation. The NMR portion of this work was performed at Sandia National Laboratories (T.M.A), and was funded entirely by the Sandia LDRD program. 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. Finally, we thank Dr. Amalie L. Frischknecht and Dr. Mark J. Stevens (Sandia) for helpful discussion. NR 34 TC 18 Z9 18 U1 3 U2 29 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD NOV 26 PY 2013 VL 46 IS 22 BP 8995 EP 9002 DI 10.1021/ma4013175 PG 8 WC Polymer Science SC Polymer Science GA 262QO UT WOS:000327752900028 ER PT J AU Buitrago, CF Jenkins, JE Opper, KL Aitken, BS Wagener, KB Alam, TM Winey, KI AF Buitrago, C. Francisco Jenkins, Janelle E. Opper, Kathleen L. Aitken, Brian S. Wagener, Kenneth B. Alam, Todd M. Winey, Karen I. TI Room Temperature Morphologies of Precise Acid- and Ion-Containing Polyethylenes SO MACROMOLECULES LA English DT Article ID NMR; COPOLYMERS; IONOMERS AB The room temperature morphologies of twelve precise copolymers based on polyethylene (PE) were studied by solid-state C-13 NMR, DSC, and X-ray scattering. These copolymers feature carboxylic acid, phosphonic acid or 1-methylimidazolium bromide pendants on exactly every 9th, 15th or 21st carbon atom along the linear PE chain. The morphologies were categorized by the arrangement of the acid or ionic aggregates into liquid-like, layered, or cubic morphologies. The liquid-like morphology is characterized by an amorphous PE matrix and liquid-like packing of the aggregates, wherein the interaggregate spacing increases with l. both the PE segment length and the pendant size. The layered morphologies typically have a semicrystalline PE matrix and upon stretching become highly anisotropic. Notably, the orientation of the aggregates and the PE crystallites relative to the stretch direction depends on whether the morphology is dominated by PE crystallization, as found for acrylic acid (AA) and phosphonic acid (PA) copolymers, or by the strong ionic aggregates, as found for the 1-methylimidazolium bromide (ImBr) copolymers. Cubic morphologies in these precise copolymers require geminal substitution, PA pendants, and sufficiently long PE segments to allow the aggregates to order. These precise copolymers provide an unprecedented array of morphologies that enable correlations between chemical structure and nanoscale morphologies. C1 [Buitrago, C. Francisco; Winey, Karen I.] Univ Penn, Dept Chem & Biomol Engn, Philadelphia, PA 19104 USA. [Jenkins, Janelle E.; Alam, Todd M.] Sandia Natl Labs, Dept Elect & Nanostruct Mat, Albuquerque, NM 87185 USA. [Opper, Kathleen L.; Aitken, Brian S.; Wagener, Kenneth B.] Univ Florida, Dept Chem, George & Josephine Butler Polymer Res Lab, Gainesville, FL 32611 USA. [Winey, Karen I.] Univ Penn, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA. RP Winey, KI (reprint author), Univ Penn, Dept Chem & Biomol Engn, Philadelphia, PA 19104 USA. EM winey@seas.upenn.edu FU National Science Foundation [11-03858, DMR 11-20901]; E.I. DuPont de Nemours Co.; U.S. DOE [DE-AC02-06CH11357]; Sandia LDRD program; U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; The Dow Chemical Company; Northwestern University FX This work was supported by the National Science Foundation Polymers Program, Grant DMR (11-03858). We acknowledge the use of facilities at the University of Pennsylvania funded in part by the MRSEC Program of the National Science Foundation (DMR 11-20901). A portion of this work was performed at the DuPont-Northwestern-Dow Collaborative Access Team (DND-CAT) located at Sector 5 of the Advanced Photon Source (APS). DND-CAT is supported by E.I. DuPont de Nemours & Co., The Dow Chemical Company and Northwestern University. Use of the APS, an Office of Science User Facility operated for the U.S. Department of Energy (DOE) Office of Science by Argonne National Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-06CH11357. We wish to express our gratitude to Drs. Jamie Ford (Penn), J. David Londono (DuPont), and William E. Guise (DuPont) for experimental advice and beamline setup at the APS. The NMR portion of this work was performed at Sandia National Laboratories (JEJ, TMA), and was funded entirely by the Sandia LDRD program. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. Finally, we thank Dr. Amalie L. Frischknecht and Dr. Mark J. Stevens (Sandia) for helpful discussions. NR 18 TC 19 Z9 19 U1 3 U2 25 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD NOV 26 PY 2013 VL 46 IS 22 BP 9003 EP 9012 DI 10.1021/ma4013169 PG 10 WC Polymer Science SC Polymer Science GA 262QO UT WOS:000327752900029 ER PT J AU Li, F Yager, KG Dawson, NM Yang, JH Malloy, KJ Qin, Y AF Li, Fei Yager, Kevin G. Dawson, Noel M. Yang, Jianzhong Malloy, Kevin J. Qin, Yang TI Complementary Hydrogen Bonding and Block Copolymer Self-Assembly in Cooperation toward Stable Solar Cells with Tunable Morphologies SO MACROMOLECULES LA English DT Article ID POWER CONVERSION EFFICIENCY; CHAIN-GROWTH POLYMERIZATION; BULK HETEROJUNCTION POLYMER; FUNCTIONALIZED POLYTHIOPHENE; ORGANIC PHOTOVOLTAICS; CONJUGATED POLYMERS; FULLERENE; STABILITY; DIBLOCK; POLY(3-HEXYLTHIOPHENE) AB We report the synthesis and characterization of a polythiophene diblock copolymer selectively functionalized with 1-n-hexylisoorotic acid moieties (P4) and a 2,6-diaminopyridine tethered fullerene derivative (PCBP). Self-assembly between P4 and PCBP through "three-point" complementary hydrogen bonding interactions is utilized to control and stabilize blend morphologies. These interactions have been studied both in solution and in solid state by H-1 NMR and UV-vis spectroscopies as well as optical and atomic force microscopies (AFM). Solar cells employing P4 blended with different weight ratios of PCBP and phenyl-C61-butyric acid methyl ester (PCBM) were fabricated and tested. The best power conversion efficiencies (PCEs) were observed in devices made from P4/PCBP blends (10/8 by wt) and ternary blends of P4/PCBP/PCBM (10/4/4 by wt) as active layers. Thermal stabilities of these solar cells were studied in detail by aging tests, and corresponding morphological changes were closely monitored by absorption spectroscopy, optical microscopy, AFM, and X-ray analyses. The "three-point" complementary hydrogen bonding interactions between P4 and PCBP, in cooperation with block polymer self-assembly, were found to not only improve the thermal stability of solar cells significantly but also lead to tunable active layer morphologies. Nanostructures with long-range order were identified in blend films employing P4, which has never been observed before in conventional polymer/fullerene bulk heterojunction (BHJ) films. C1 [Li, Fei; Yang, Jianzhong; Qin, Yang] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA. [Yager, Kevin G.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Dawson, Noel M.; Malloy, Kevin J.] Univ New Mexico, Ctr High Technol Mat, Albuquerque, NM 87106 USA. [Dawson, Noel M.] Univ New Mexico, Albuquerque, NM 87131 USA. RP Qin, Y (reprint author), Univ New Mexico, Dept Chem & Chem Biol, MSCO3 2060,1 UNM, Albuquerque, NM 87131 USA. EM yangqin@unm.edu RI Yager, Kevin/F-9804-2011; Li, Fei/D-4426-2015; Malloy, Kevin/E-5994-2010 OI Yager, Kevin/0000-0001-7745-2513; Li, Fei/0000-0002-4177-2539; FU University of New Mexico; The National Science Foundation [CHE-0840523, 0946690]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX The authors acknowledge the University of New Mexico for financial support for this research. The National Science Foundation is acknowledged for supporting the NMR facility at UNM through Grants CHE-0840523 and 0946690. The UNM Mass Spectrometry Facility is also acknowledged for acquiring HRMS data. K. G. Yager thanks the U.S. Department of Energy, Office of Basic Energy Sciences, for financial support under Contract DE-AC02-98CH10886. NR 73 TC 28 Z9 28 U1 2 U2 85 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0024-9297 EI 1520-5835 J9 MACROMOLECULES JI Macromolecules PD NOV 26 PY 2013 VL 46 IS 22 BP 9021 EP 9031 DI 10.1021/ma4016399 PG 11 WC Polymer Science SC Polymer Science GA 262QO UT WOS:000327752900031 ER PT J AU Bruckner, S Kleinschmidt, P Supplie, O Doscher, H Hannappel, T AF Brueckner, Sebastian Kleinschmidt, Peter Supplie, Oliver Doescher, Henning Hannappel, Thomas TI Domain-sensitive in situ observation of layer-by-layer removal at Si(100) in H-2 ambient SO NEW JOURNAL OF PHYSICS LA English DT Article ID SURFACE PREPARATION; HYDROGEN; SILICON; SEMICONDUCTORS; DIFFUSION; EPITAXY; SI(001); GROWTH; STEPS AB Double-layer step formation on Si(100) substrates is a crucial prerequisite for antiphase-domain free III-V compound semiconductor heteroepitaxy. Due to its unequaled relevance in microelectronics, the (100) oriented surface of silicon is by far the most studied semiconductor surface. However, Si(100) preparation in hydrogen process gas ambient, which is commonly employed for Si and III-V device preparation, is completely different from preparation in ultra-high vacuum due to strong interaction between H-2 and the Si surface, leading to a kinetically driven different step formation. Here, we observe chemical layer-by-layer removal of surface atoms from the terraces at the Si(100) surface during annealing in hydrogen ambient. Mutually perpendicularly oriented dimers on subsequently removed monolayers induce oscillations in the in situ reflection anisotropy spectroscopy (RAS) signal. Scanning tunneling microscopy measurements support a model, where surface atom removal proceeds by formation and anisotropic expansion of vacancy islands on the terraces. We determined an activation energy E-d of 2.75+/-0.20 eV for Si etching in H-2 ambient by transient in situ RAS measurements. In situ control of the highly reactive Si(100) surface preparation is essential for subsequent defect-free III-V heteroepitaxy. C1 [Brueckner, Sebastian; Kleinschmidt, Peter; Supplie, Oliver; Doescher, Henning; Hannappel, Thomas] Helmholtz Zentrum Berlin Mat & Energie, D-14109 Berlin, Germany. [Brueckner, Sebastian; Kleinschmidt, Peter; Doescher, Henning; Hannappel, Thomas] Tech Univ Ilmenau, Inst Phys, D-98684 Ilmenau, Germany. [Kleinschmidt, Peter; Hannappel, Thomas] CiS Forsch Inst Mikrosensor & Photovolta GmbH, D-99099 Erfurt, Germany. [Doescher, Henning] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Bruckner, S (reprint author), Helmholtz Zentrum Berlin Mat & Energie, Hahn Meitner Pl 1, D-14109 Berlin, Germany. EM sebastian.brueckner@helmholtz-berlin.de RI Supplie, Oliver/D-2404-2017 OI Supplie, Oliver/0000-0002-2424-7118 FU BMBF [03SF0404A]; German Research Foundation (DFG) [HA 3096]; Marie Curie International Outgoing Fellowship from the European Research Council [300971] FX This work was supported by the BMBF (project no. 03SF0404A) and the German Research Foundation (DFG project no. HA 3096). HD acknowledges support by a Marie Curie International Outgoing Fellowship from the European Research Council (Project 'Solar Fuel by III-Vs', no. 300971). NR 30 TC 9 Z9 9 U1 1 U2 32 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1367-2630 J9 NEW J PHYS JI New J. Phys. PD NOV 26 PY 2013 VL 15 AR 113049 DI 10.1088/1367-2630/15/11/113049 PG 10 WC Physics, Multidisciplinary SC Physics GA 259UB UT WOS:000327550700004 ER PT J AU Fu, Q Saiz, E Rahaman, MN Tomsia, AP AF Fu, Qiang Saiz, Eduardo Rahaman, Mohamed N. Tomsia, Antoni P. TI Toward Strong and Tough Glass and Ceramic Scaffolds for Bone Repair SO ADVANCED FUNCTIONAL MATERIALS LA English DT Article DE bioactive glass; ceramics; porous scaffolds; bone repair; tissue engineering; mechanical strength ID POROUS HYDROXYAPATITE SCAFFOLDS; SILICON-SUBSTITUTED HYDROXYAPATITE; TISSUE ENGINEERING SCAFFOLDS; OF-THE-ART; BIOACTIVE GLASS; MECHANICAL-PROPERTIES; IN-VITRO; FRACTURE-TOUGHNESS; ALUMINA CERAMICS; BIODEGRADABLE POLYMERS AB The need for implants to repair large bone defects is driving the development of porous synthetic scaffolds with the requisite mechanical strength and toughness in vivo. Recent developments in the use of design principles and novel fabrication technologies are paving the way to create synthetic scaffolds with promising potential for reconstituting bone in load-bearing sites. Here, the state of the art in the design and fabrication of bioactive glass and ceramic scaffolds that have improved mechanical properties for structural bone repair is reviewed. Scaffolds with anisotropic and periodic structures can be prepared with compressive strengths comparable to human cortical bone (100-150 MPa), while scaffolds with an isotropic structure typically have strengths in the range of trabecular bone (2-12 MPa). However, the mechanical response of bioactive glass and ceramic scaffolds in multiple loading modes such as flexure and torsionas well as their mechanical reliability, fracture toughness, and fatigue resistancehas received little attention. Inspired by the designs of natural materials such as cortical bone and nacre, glass-ceramic and inorganic/polymer composite scaffolds created with extrinsic toughening mechanisms are showing potential for both high strength and mechanical reliability. Future research should include improved designs that provide strong scaffolds with microstructures conducive to bone ingrowth, and evaluation of these scaffolds in large animal models for eventual translation into clinical applications. C1 [Fu, Qiang; Tomsia, Antoni P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Fu, Qiang] Corning Inc, Corning, NY 14830 USA. [Saiz, Eduardo] Univ London Imperial Coll Sci Technol & Med, Dept Mat, Ctr Adv Struct Mat, London, England. [Rahaman, Mohamed N.] Missouri Univ Sci & Technol, Dept Mat Sci & Engn, Rolla, MO 65409 USA. [Rahaman, Mohamed N.] Missouri Univ Sci & Technol, Ctr Bone & Tissue Repair & Regenerat, Rolla, MO 65409 USA. RP Fu, Q (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. EM qfu@lbl.gov; aptomsia@lbl.gov FU National Institutes of Health/National Institute of Dental and Craniofacial Research (NIH/NIDCR) [1R01DE015633]; Department of Energy [DE-AC02-05CH11231] FX This work was supported by the National Institutes of Health/National Institute of Dental and Craniofacial Research (NIH/NIDCR) Grant No. 1R01DE015633. The authors acknowledge the support of the dedicated X-ray tomography beamline 8.3.2 at the Advanced Light Source, funded by Department of Energy under contract No. DE-AC02-05CH11231. NR 264 TC 43 Z9 44 U1 10 U2 156 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1616-301X EI 1616-3028 J9 ADV FUNCT MATER JI Adv. Funct. Mater. PD NOV 26 PY 2013 VL 23 IS 44 BP 5461 EP 5476 DI 10.1002/adfm.201301121 PG 16 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 258PA UT WOS:000327470000004 ER EF