FN Thomson Reuters Web of Science™ VR 1.0 PT J AU Maslov, S Sneppen, K AF Maslov, Sergei Sneppen, Kim TI Diversity Waves in Collapse-Driven Population Dynamics SO PLOS COMPUTATIONAL BIOLOGY LA English DT Article ID SPECIES ABUNDANCE DISTRIBUTIONS; SELF-ORGANIZED CRITICALITY; BACTERIAL PERSISTENCE; PHAGE; MODEL; COMMUNITIES; GROWTH; BACTERIOPHAGES; EXTINCTION; EVOLUTION AB Populations of species in ecosystems are often constrained by availability of resources within their environment. In effect this means that a growth of one population, needs to be balanced by comparable reduction in populations of others. In neutral models of biodiversity all populations are assumed to change incrementally due to stochastic births and deaths of individuals. Here we propose and model another redistribution mechanism driven by abrupt and severe reduction in size of the population of a single species freeing up resources for the remaining ones. This mechanism may be relevant e.g. for communities of bacteria, with strain-specific collapses caused e.g. by invading bacteriophages, or for other ecosystems where infectious diseases play an important role. The emergent dynamics of our system is characterized by cyclic "diversity waves'' triggered by collapses of globally dominating populations. The population diversity peaks at the beginning of each wave and exponentially decreases afterwards. Species abundances have bimodal time-aggregated distribution with the lower peak formed by populations of recently collapsed or newly introduced species while the upper peak - species that has not yet collapsed in the current wave. In most waves both upper and lower peaks are composed of several smaller peaks. This self-organized hierarchical peak structure has a long-term memory transmitted across several waves. It gives rise to a scale-free tail of the time-aggregated population distribution with a universal exponent of 1.7. We show that diversity wave dynamics is robust with respect to variations in the rules of our model such as diffusion between multiple environments, species-specific growth and extinction rates, and bet-hedging strategies. C1 [Maslov, Sergei] Univ Illinois, Dept Bioengn, Champaign, IL 60607 USA. [Maslov, Sergei] Univ Illinois, Carl R Woese Inst Genom Biol, Champaign, IL USA. [Maslov, Sergei] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA. [Sneppen, Kim] Univ Copenhagen, Niels Bohr Inst, Ctr Models Life, DK-2100 Copenhagen, Denmark. RP Maslov, S (reprint author), Univ Illinois, Dept Bioengn, Champaign, IL 60607 USA. EM ssmaslov@gmail.com OI Sneppen, Kim/0000-0001-9820-3567; Maslov, Sergei/0000-0002-3701-492X FU Office of Biological Research of the U.S. Department of Energy [PM-031]; Danish National Research Foundation FX Work at Brookhaven was supported by grants PM-031 from the Office of Biological Research of the U.S. Department of Energy. Work at Copenhagen was supported by Danish National Research Foundation. The funders played no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript. NR 49 TC 2 Z9 2 U1 1 U2 9 PU PUBLIC LIBRARY SCIENCE PI SAN FRANCISCO PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA SN 1553-734X EI 1553-7358 J9 PLOS COMPUT BIOL JI PLoS Comput. Biol. PD SEP PY 2015 VL 11 IS 9 AR e1004440 DI 10.1371/journal.pcbi.1004440 PG 15 WC Biochemical Research Methods; Mathematical & Computational Biology SC Biochemistry & Molecular Biology; Mathematical & Computational Biology GA CS7LZ UT WOS:000362266400026 PM 26367172 ER PT J AU al-Wahish, A Armitage, D al-Binni, U Hill, B Mills, R Jalarvo, N Santodonato, L Herwig, KW Mandrus, D AF al-Wahish, Amal Armitage, D. al-Binni, U. Hill, B. Mills, R. Jalarvo, N. Santodonato, L. Herwig, K. W. Mandrus, D. TI A new apparatus design for high temperature (up to 950 degrees C) quasi-elastic neutron scattering in a controlled gaseous environment SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID SR-DOPED LAPO4; PROTON CONDUCTORS; DYNAMICS AB A design for a sample cell system suitable for high temperature Quasi-Elastic Neutron Scattering (QENS) experiments is presented. The apparatus was developed at the Spallation Neutron Source in Oak Ridge National Lab where it is currently in use. The design provides a special sample cell environment under controlled humid or dry gas flow over a wide range of temperature up to 950 degrees C. Using such a cell, chemical, dynamical, and physical changes can be studied in situ under various operating conditions. While the cell combined with portable automated gas environment system is especially useful for in situ studies of microscopic dynamics under operational conditions that are similar to those of solid oxide fuel cells, it can additionally be used to study a wide variety of materials, such as high temperature proton conductors. The cell can also be used in many different neutron experiments when a suitable sample holder material is selected. The sample cell system has recently been used to reveal fast dynamic processes in quasi-elastic neutron scattering experiments, which standard probes (such as electrochemical impedance spectroscopy) could not detect. In this work, we outline the design of the sample cell system and present results demonstrating its abilities in high temperature QENS experiments. (C) 2015 AIP Publishing LLC. C1 [al-Wahish, Amal; Mandrus, D.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. [Armitage, D.; Hill, B.; Mills, R.; Santodonato, L.; Herwig, K. W.] Oak Ridge Natl Lab, Instrument & Source Design Div, Oak Ridge, TN 37861 USA. [al-Binni, U.] Berry Coll, Dept Phys Astron & Geol, Mt Berry, GA 30149 USA. [Jalarvo, N.] Forschungszentrum Julich, Julich Ctr Neutron Sci, Outstn Spallat Neutron Source SNS, Oak Ridge, TN 37831 USA. [Jalarvo, N.] Oak Ridge Natl Lab, Neutron Sci Directorate, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Mandrus, D.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA. [Mandrus, D.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP al-Wahish, A (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. RI Mandrus, David/H-3090-2014; Jalarvo, Niina/Q-1320-2015; Santodonato, Louis/A-9523-2015 OI Jalarvo, Niina/0000-0003-0644-6866; Santodonato, Louis/0000-0002-4600-685X FU U.S. Department of Energy (DOE); Basic Sciences (BES) and the Materials Sciences and Engineering Division; Research Centre of Julich; Berry College; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX This work of A.A.W. and D.M. was supported by the U.S. Department of Energy (DOE). The Basic Sciences (BES) and the Materials Sciences and Engineering Division supported the work of A.A.W. Support also came from the Research Centre of Julich (N.J.). U.A.B.'s work was supported by an internal grant from Berry College. The research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. NR 31 TC 1 Z9 1 U1 3 U2 17 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 095102 DI 10.1063/1.4929580 PG 9 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300054 PM 26429475 ER PT J AU Bonetti, S Kukreja, R Chen, Z Spoddig, D Ollefs, K Schoppner, C Meckenstock, R Ney, A Pinto, J Houanche, R Frisch, J Stohr, J Durr, HA Ohldag, H AF Bonetti, Stefano Kukreja, Roopali Chen, Zhao Spoddig, Detlef Ollefs, Katharina Schoeppner, Christian Meckenstock, Ralf Ney, Andreas Pinto, Jude Houanche, Richard Frisch, Josef Stoehr, Joachim Duerr, Hermann A. Ohldag, Hendrik TI Microwave soft x-ray microscopy for nanoscale magnetization dynamics in the 5-10 GHz frequency range SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID SPIN-WAVES; EXCITATION; RESONANCE AB We present a scanning transmission x-ray microscopy setup combined with a novel microwave synchronization scheme for studying high frequency magnetization dynamics at synchrotron light sources. The sensitivity necessary to detect small changes in the magnetization on short time scales and nanometer spatial dimensions is achieved by combining the excitation mechanism with single photon counting electronics that is locked to the synchrotron operation frequency. Our instrument is capable of creating direct images of dynamical phenomena in the 5-10 GHz range, with high spatial resolution. When used together with circularly polarized x-rays, the above capabilities can be combined to study magnetic phenomena at microwave frequencies, such as ferromagnetic resonance (FMR) and spin waves. We demonstrate the capabilities of our technique by presenting phase resolved images of a similar to 6 GHz nanoscale spin wave generated by a spin torque oscillator, as well as the uniform ferromagnetic precession with similar to 0.1 degrees amplitude at similar to 9 GHz in a micrometer-sized cobalt strip. (C) 2015 AIP Publishing LLC. C1 [Bonetti, Stefano; Chen, Zhao] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Bonetti, Stefano; Kukreja, Roopali; Chen, Zhao; Stoehr, Joachim; Duerr, Hermann A.] SLAC Natl Accelerator Lab, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA. [Kukreja, Roopali] Stanford Univ, Dept Mat Sci & Engn, Stanford, CA 94305 USA. [Spoddig, Detlef; Ollefs, Katharina; Schoeppner, Christian; Meckenstock, Ralf; Ney, Andreas] Univ Duisburg Essen, Inst Expt Phys, Duisburg, Germany. [Ollefs, Katharina] European Synchrotron Radiat Facil, F-38043 Grenoble, France. [Ney, Andreas] Johannes Kepler Univ Linz, Div Solid State Phys, A-4040 Linz, Austria. [Pinto, Jude; Houanche, Richard; Frisch, Josef] SLAC Natl Accelerator Lab, Linear Coherent Light Source, Menlo Pk, CA 94025 USA. [Ohldag, Hendrik] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lab, Menlo Pk, CA 94025 USA. RP Bonetti, S (reprint author), Stockholm Univ, Dept Phys, S-10691 Stockholm, Sweden. EM bonetti@slac.stanford.edu RI Durr, Hermann/F-6205-2012; Bonetti, Stefano/A-9737-2009; Ohldag, Hendrik/F-1009-2014; Ollefs, Katharina/F-5677-2016; OI Bonetti, Stefano/0000-0001-9352-2411; Ollefs, Katharina/0000-0002-2301-4670; Ney, Andreas/0000-0002-2388-6006 FU Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division [DE-AC02-76SF00515]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; Knut and Alice Wallenberg Foundation FX We are very grateful to Sergei Urazhdin at Emory University for fabricating the samples for the spin wave measurements. This work is supported by the Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, under Contract No. DE-AC02-76SF00515. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. Stefano Bonetti gratefully acknowledges support from the Knut and Alice Wallenberg Foundation. NR 27 TC 3 Z9 3 U1 6 U2 14 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 093703 DI 10.1063/1.4930007 PG 9 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300023 PM 26429444 ER PT J AU Du, ZX Gu, TT Dobrosavljevic, V Weir, ST Falabella, S Lee, KKM AF Du, Zhixue Gu, Tingting Dobrosavljevic, Vasilije Weir, Samuel T. Falabella, Steve Lee, Kanani K. M. TI Using stepped anvils to make even insulation layers in laser-heated diamond-anvil cell samples SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID LOWER MANTLE AB We describe a method to make even insulation layers for high-pressure laser-heated diamond-anvil cell samples using stepped anvils. The method works for both single-sided and double-sided laser heating using solid or fluid insulation. The stepped anvils are used as matched pairs or paired with a flat culet anvil to make gasket insulation layers and not actually used at high pressures; thus, their longevity is ensured. We compare the radial temperature gradients and Soret diffusion of iron between self-insulating samples and samples produced with stepped anvils and find that less pronounced Soret diffusion occurs in samples with even insulation layers produced by stepped anvils. (C) 2015 AIP Publishing LLC. C1 [Du, Zhixue; Gu, Tingting; Dobrosavljevic, Vasilije; Lee, Kanani K. M.] Yale Univ, Dept Geol & Geophys, New Haven, CT 06520 USA. [Weir, Samuel T.; Falabella, Steve] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Du, ZX (reprint author), Yale Univ, Dept Geol & Geophys, POB 6666, New Haven, CT 06520 USA. FU YINQE; NSF MRSEC [DMR 1119826]; U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]; NSF [EAR-1321956, EAR-0955824] FX We thank M. Rooks and F. Camino for FIB help; Z. Jiang for SEM assistance; J. Girard, G. Amulele, W. Samela, and C. Fiederlein for technical support. Facilities' use was supported by YINQE and NSF MRSEC DMR 1119826. 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. This work was funded in part by NSF (Grant Nos. EAR-1321956 and EAR-0955824). NR 20 TC 1 Z9 1 U1 0 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 095103 DI 10.1063/1.4929667 PG 6 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300055 PM 26429476 ER PT J AU Groll, N Pellin, MJ Zasadzinksi, JF Proslier, T AF Groll, Nickolas Pellin, Michael J. Zasadzinksi, John F. Proslier, Thomas TI Point contact tunneling spectroscopy apparatus for large scale mapping of surface superconducting properties SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID ENERGY-GAP; CONDUCTANCE; NIOBIUM; TIPS; NB AB We describe the design and testing of a point contact tunneling spectroscopy device that can measure material surface superconducting properties (i.e., the superconducting gap. and the critical temperature T-C) and density of states over large surface areas with size up to mm(2). The tip lateral (X, Y) motion, mounted on a (X, Y, Z) piezo-stage, was calibrated on a patterned substrate consisting of Nb lines sputtered on a gold film using both normal (Al) and superconducting (PbSn) tips at 1.5 K. The tip vertical (Z) motion control enables some adjustment of the tip-sample junction resistance that can be measured over 7 orders of magnitudes from a quasi-ohmic regime (few hundred Omega) to the tunnel regime (from tens of k Omega up to few G Omega). The low noise electronic and LabVIEW program interface are also presented. The point contact regime and the large-scale motion capabilities are of particular interest for mapping and testing the superconducting properties of macroscopic scale superconductor-based devices. (C) 2015 AIP Publishing LLC. C1 [Groll, Nickolas; Pellin, Michael J.; Proslier, Thomas] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Zasadzinksi, John F.] IIT, Chicago, IL 60616 USA. [Proslier, Thomas] Argonne Natl Lab, Div High Energy Phys, Lemont, IL 60439 USA. RP Groll, N (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. EM prolier@anl.gov RI Pellin, Michael/B-5897-2008 OI Pellin, Michael/0000-0002-8149-9768 FU Department of Energy, Office of Sciences, Office of High Energy Physics, Early Career Award [FWP 50335]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and Office of Science User Facility [DE-AC02-06CH11357] FX This work was funded by the Department of Energy, Office of Sciences, Office of High Energy Physics, Early Career Award No. FWP 50335. Use of the Center for Nanoscale Materials and resources of the Advanced Photon Source was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and Office of Science User Facility, under Contract No. DE-AC02-06CH11357. NR 46 TC 1 Z9 1 U1 0 U2 11 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 095111 DI 10.1063/1.4931066 PG 8 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300063 PM 26429484 ER PT J AU Ichimaru, S Takenaka, H Namikawa, K Gullikson, EM Maruyama, M Oku, S AF Ichimaru, S. Takenaka, H. Namikawa, K. Gullikson, E. M. Maruyama, M. Oku, S. TI Demonstration of the high collection efficiency of a broadband Mo/Si multilayer mirror with a graded multilayer coating on an ellipsoidal substrate SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID EXTREME-ULTRAVIOLET LITHOGRAPHY; X-RAY TELESCOPE; LIGHT; LASER AB A graded and broadband Mo/Si multilayer mirror for EUV spectroscopy is demonstrated. This mirror has an average reflectivity profile of 16% in the wavelength region from 15 nm to 17 nm and an effective area of 1100-1500 mm(2). This reflectivity is about 4 times larger than that of a standard Mo/Si multilayer mirror on a 1 in. diameter substrate, showing that the mirror can be used for measuring EUV fluorescence at wavelengths in the region around 15 nm to 17 nm. (C) 2015 AIP Publishing LLC. C1 [Ichimaru, S.; Takenaka, H.; Oku, S.] NTT Adv Technol Corp, Atsugi, Kanagawa 2430124, Japan. [Namikawa, K.] Tokyo Gakugei Univ, Koganei, Tokyo 1848501, Japan. [Gullikson, E. M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Maruyama, M.] Japan Atom Energy Agcy, Quantum Beam Sci Ctr, Kizugawa, Kyoto 6190215, Japan. RP Ichimaru, S (reprint author), NTT Adv Technol Corp, 3-1 Morinosato Wakamiya, Atsugi, Kanagawa 2430124, Japan. EM satoshi.ichimaru@ntt-at.co.jp NR 19 TC 1 Z9 1 U1 2 U2 6 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 093106 DI 10.1063/1.4929708 PG 7 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300007 PM 26429428 ER PT J AU Kemp, GE Link, A Ping, Y Ayers, S Patel, PK AF Kemp, G. E. Link, A. Ping, Y. Ayers, S. Patel, P. K. TI Commissioning of a frequency-resolved optical gating system at the OMEGA EP laser facility: SpecFROG SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID SINGLE-SHOT MEASUREMENT; ULTRASHORT PULSES; PLASMA INTERACTIONS; PHASE; INTENSITY; SIMULATION; GENERATION; TRANSPORT; IGNITION; TARGETS AB We present the design and commissioning of a new single-shot, frequency-resolved optical gating system on the OMEGA EP laser facility - dubbed "SPECFROG" - for characterizing the instantaneous intensity and phase of similar to 10 ps pulses used to study ultra-intense laser-plasma interactions. A polarization-gating geometry is employed to ensure tha the diagnostic is broadband and has unambiguous time directionality. SPECFROG is capable of characterizing similar to 10 s of mJ pulses with durations between 0.5-25 ps with less than or similar to 285 fs geometrical temporal blurring and similar to 0.1% spectral shift resolutions over an adjustable total spectral shifting window of similar to 15% of the carrier wavelength lambda(o); configurations currently exist for both the fundamental (1 omega, lambda(o) = 1.054 mu m) and second harmonic (2 omega, lambda(o) = 0.527 mu m) of the EP pulse. Initial specular reflectivity measurements of the similar to 1 kJ, similar to 10 ps OMEGA EP laser off solid density aluminum targets suggest drastically different scalings for specular pulse properties compared to picosecond-scale pulses of comparable intensities. (C) 2015 AIP Publishing LLC. C1 [Kemp, G. E.; Link, A.; Ping, Y.; Ayers, S.; Patel, P. K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Kemp, GE (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. EM kemp10@llnl.gov RI Patel, Pravesh/E-1400-2011 FU DOE [DE-AC52-07NA27344]; Lawrence Scholar Program, OFES-NNSA Joint Program in High-Energy-Density Laboratory Plasmas FX The authors would like to thank C. Source, D. Canning, R. B. Brannon, I. Begishev, and N. Whiting for all their assistance and input, as well as the MTW, OMEGA EP, and JLF crews for the lab-space and assistance with assembly. This work was performed under DOE Contract No. DE-AC52-07NA27344 with support from the Lawrence Scholar Program, OFES-NNSA Joint Program in High-Energy-Density Laboratory Plasmas, and an allocation of experimental time from the University of Rochester/Laboratory for Laser Energetics Laboratory Basic Science Program. NR 40 TC 0 Z9 0 U1 0 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 093501 DI 10.1063/1.4929868 PG 7 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300016 PM 26429437 ER PT J AU Lin, TY Anderson, GA Norheim, RV Prost, SA LaMarche, BL Leach, FE Auberry, KJ Smith, RD Koppenaal, DW Robinson, EW Pasa-Tolic, L AF Lin, T. -Y. Anderson, G. A. Norheim, R. V. Prost, S. A. LaMarche, B. L. Leach, F. E., III Auberry, K. J. Smith, R. D. Koppenaal, D. W. Robinson, E. W. Pasa-Tolic, L. TI An adaptable multiple power source for mass spectrometry and other scientific instruments SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article AB An Adaptable Multiple Power Source (AMPS) system has been designed and constructed. The AMPS system can provide up to 16 direct current (DC) (+/- 400 V;5 mA), 4 radio frequency (RF) (two 500 V-PP sinusoidal signals each, 0.5-5 MHz) channels, 2 high voltage sources (+/- 6 kV), and one similar to 40W, 250 degrees C temperature-regulated heater. The system is controlled by a microcontroller, capable of communicating with its front panel or a computer. It can assign not only pre-saved fixed DC and RF signals but also profiled DC voltages. The AMPS system is capable of driving many mass spectrometry components and ancillary devices and can be adapted to other instrumentation/engineering projects. (C) 2015 AIP Publishing LLC. C1 [Lin, T. -Y.; Norheim, R. V.; Prost, S. A.; Auberry, K. J.; Koppenaal, D. W.; Robinson, E. W.; Pasa-Tolic, L.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Anderson, G. A.] GAA Custom Engn LLC, Benton City, WA 99320 USA. [LaMarche, B. L.] Hecate Software Inc, Ft Worth, TX 76110 USA. [Leach, F. E., III] Photochem Technol, Athens, GA 30602 USA. [Smith, R. D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99354 USA. [Lin, T. -Y.; LaMarche, B. L.; Leach, F. E., III] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Pasa-Tolic, L (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. EM Ljiljana.PasaTolic@pnnl.gov RI Smith, Richard/J-3664-2012 OI Smith, Richard/0000-0002-2381-2349 FU "High Resolution Mass Accuracy Capability Development Project"; "Pan-omics Project" of the Department of Energy's Office of Biological and Environmental Research Genomic Sciences Program; DOE [DE-AC05-76RLO01830] FX Portions of this research were supported by the "High Resolution Mass Accuracy Capability Development Project" and the "Pan-omics Project" of the Department of Energy's Office of Biological and Environmental Research Genomic Sciences Program. Work was performed in the Environmental Molecular Science Laboratory, a U.S. Department of Energy (DOE) national scientific user facility at Pacific Northwest National Laboratory (PNNL) in Richland, WA. Battelle operates PNNL for the DOE under Contract No. DE-AC05-76RLO01830. NR 9 TC 1 Z9 1 U1 2 U2 5 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 094102 DI 10.1063/1.4930967 PG 6 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300038 PM 26429459 ER PT J AU Palmer, A Silevitch, DM Feng, YJ Wang, YS Jaramillo, R Banerjee, A Ren, Y Rosenbaum, TF AF Palmer, A. Silevitch, D. M. Feng, Yejun Wang, Yishu Jaramillo, R. Banerjee, A. Ren, Y. Rosenbaum, T. F. TI Sub-Kelvin magnetic and electrical measurements in a diamond anvil cell with in situ tunability SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID HIGH-PRESSURE; QUANTUM CRITICALITY; SINGLE-CRYSTALS; LOW-TEMPERATURE; SUPERCONDUCTIVITY; RESISTIVITY; ALLOY; METAL; FERROMAGNETISM; TRANSITION AB We discuss techniques for performing continuous measurements across a wide range of pressure-field-temperature phase space, combining the milli-Kelvin temperatures of a helium dilution refrigerator with the giga-Pascal pressures of a diamond anvil cell and the Tesla magnetic fields of a superconducting magnet. With a view towards minimizing remnant magnetic fields and background magnetic susceptibility, we characterize high-strength superalloy materials for the pressure cell assembly, which allows high fidelity measurements of low-field phenomena such as superconductivity below 100 mK at pressures above 10 GPa. In situ tunability and measurement of the pressure permit experiments over a wide range of pressure, while at the same time making possible precise steps across abrupt phase transitions such as those from insulator to metal. (C) 2015 AIP Publishing LLC. C1 [Palmer, A.; Silevitch, D. M.; Feng, Yejun; Wang, Yishu; Rosenbaum, T. F.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Palmer, A.; Silevitch, D. M.; Feng, Yejun; Wang, Yishu; Rosenbaum, T. F.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Feng, Yejun; Ren, Y.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Jaramillo, R.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02138 USA. [Banerjee, A.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Rosenbaum, T. F.] CALTECH, Div Phys Math & Astron, Pasadena, CA 91125 USA. RP Palmer, A (reprint author), Univ Chicago, James Franck Inst, 5640 S Ellis Ave, Chicago, IL 60637 USA. RI Feng, Yejun/A-5417-2009; OI Feng, Yejun/0000-0003-3667-056X; Banerjee, Arnab/0000-0002-3088-6071 FU National Science Foundation [DMR-1206519]; NSF [DMR-1420709]; U.S. Department of Energy Office of Basic Energy Sciences [DE-FG02-99ER45789]; U.S. Department of Energy Basic Energy Sciences [DE-AC02-06CH11357]; U.S. Department of Energy Office of Science User Facility [DE-AC02-06CH11357] FX We thank V. Struzhkin for providing the 40HNU-VI alloy sample for testing, J. M. Honig for growing the NiS2 samples, S. Sinogeikin at HP-CAT (Sector 16) of the Advanced Photon Source for development of helium diaphragm membranes, and J. S. Schilling for useful conversations. The work at the University of Chicago was supported by the National Science Foundation (Grant No. DMR-1206519) and used MRSEC shared facilities (NSF Grant No. DMR-1420709). D.M.S. acknowledges support from the U.S. Department of Energy Office of Basic Energy Sciences (Grant No. DE-FG02-99ER45789). The work at the Advanced Photon Source of Argonne National Laboratory was supported by the U.S. Department of Energy Basic Energy Sciences under Contract No. DE-AC02-06CH11357. SQUID magnetometry measurements were performed in part at the Center for Nanoscale Materials, a U.S. Department of Energy Office of Science User Facility, under Contract No. DE-AC02-06CH11357 with the assistance of B. Fisher. NR 62 TC 2 Z9 2 U1 7 U2 18 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 093901 DI 10.1063/1.4929861 PG 10 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300030 PM 26429451 ER PT J AU Shade, PA Blank, B Schuren, JC Turner, TJ Kenesei, P Goetze, K Suter, RM Bernier, JV Li, SF Lind, J Lienert, U Almer, J AF Shade, Paul A. Blank, Basil Schuren, Jay C. Turner, Todd J. Kenesei, Peter Goetze, Kurt Suter, Robert M. Bernier, Joel V. Li, Shiu Fai Lind, Jonathan Lienert, Ulrich Almer, Jonathan TI A rotational and axial motion system load frame insert for in situ high energy x-ray studies SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID CRYSTAL PLASTICITY; DIFFRACTION MICROSCOPY; TOMOGRAPHIC MICROSCOPY; POLYCRYSTALLINE COPPER; STRUCTURAL-MATERIALS; SINGLE-GRAIN; 3 DIMENSIONS; DEFORMATION; ORIENTATION; SIMULATIONS AB High energy x-ray characterization methods hold great potential for gaining insight into the behavior of materials and providing comparison datasets for the validation and development of mesoscale modeling tools. A suite of techniques have been developed by the x-ray community for characterizing the 3D structure and micromechanical state of polycrystalline materials; however, combining these techniques with in situ mechanical testing under well characterized and controlled boundary conditions has been challenging due to experimental design requirements, which demand new high-precision hardware as well as access to high-energy x-ray beamlines. We describe the design and performance of a load frame insert with a rotational and axial motion system that has been developed to meet these requirements. An example dataset from a deforming titanium alloy demonstrates the new capability. (C) 2015 AIP Publishing LLC. C1 [Shade, Paul A.; Schuren, Jay C.; Turner, Todd J.] Air Force Res Lab, Mat & Mfg Directorate, Wright Patterson AFB, OH 45433 USA. [Blank, Basil] PulseRay, Beaver Dams, NY 14812 USA. [Kenesei, Peter; Goetze, Kurt; Lienert, Ulrich; Almer, Jonathan] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Suter, Robert M.; Lind, Jonathan] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Bernier, Joel V.; Li, Shiu Fai; Lind, Jonathan] Lawrence Livermore Natl Lab, Engn Directorate, Livermore, CA 94550 USA. RP Shade, PA (reprint author), Air Force Res Lab, Mat & Mfg Directorate, Wright Patterson AFB, OH 45433 USA. EM paul.shade.1@us.af.mil RI Shade, Paul/H-6459-2011; Suter, Robert/P-2541-2014 OI Suter, Robert/0000-0002-0651-0437 FU Materials & Manufacturing Directorate of the U.S. Air Force Research Laboratory; U.S. DOE [DEAC02-06CH11357] FX The authors would like to thank Dr. Adam Pilchak (Air Force Research Laboratory) for providing the Ti-7Al material examined in this study, Dr. Chris Woodward (Air Force Research Laboratory) for help securing the computational resources required for the data reduction, Ali Mashayekhi (Advanced Photon Source) and Erika Benda (Advanced Photon Source) for help with the experimental setup, and Dr. Dennis Dimiduk (Air Force Research laboratory) and Professor Matthew Miller (Cornell University) for useful discussions. The authors acknowledge support from the Materials & Manufacturing Directorate of the U.S. Air Force Research Laboratory. 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. DEAC02-06CH11357. NR 53 TC 7 Z9 7 U1 3 U2 23 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 093902 DI 10.1063/1.4927855 PG 8 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300031 PM 26429452 ER PT J AU Tamalonis, A Weber, JKR Neuefeind, JC Carruth, J Skinner, LB Alderman, OLG Benmore, CJ AF Tamalonis, A. Weber, J. K. R. Neuefeind, J. C. Carruth, J. Skinner, L. B. Alderman, O. L. G. Benmore, C. J. TI Note: Detector collimators for the nanoscale ordered materials diffractometer instrument at the Spallation Neutron Source SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article AB Five neutron collimator designs were constructed and tested at the nanoscale ordered materials diffractometer (NOMAD) instrument. Collimators were made from High Density PolyEthylene (HDPE) or 5% borated HDPE. In all cases, collimators improved the signal to background ratio and reduced detection of secondary scattering. In the Q-range 10-20 (angstrom)-(1), signal to background ratio improved by factors of approximately 1.6 and 2.0 for 50 and 100 mm deep collimators, respectively. In the Q-range 40-50 angstrom(-1), the improvement factors were 1.8 and 2.7. Secondary scattering as measured at Q similar to 9.5 angstrom(-1) was significantly decreased when the collimators were installed. (C) 2015 AIP Publishing LLC. C1 [Tamalonis, A.; Weber, J. K. R.; Skinner, L. B.; Alderman, O. L. G.] Mat Dev Inc, Arlington Hts, IL 60004 USA. [Weber, J. K. R.; Skinner, L. B.; Alderman, O. L. G.; Benmore, C. J.] Argonne Natl Lab, Argonne, IL 60439 USA. [Neuefeind, J. C.; Carruth, J.] Oak Ridge Natl Lab, Oak Ridge, TN 37830 USA. [Skinner, L. B.] SUNY Stony Brook, Stony Brook, NY 11794 USA. RP Weber, JKR (reprint author), Mat Dev Inc, Arlington Hts, IL 60004 USA. EM rweber@anl.gov RI Skinner, Lawrie/I-2603-2012; Neuefeind, Joerg/D-9990-2015; OI Skinner, Lawrie/0000-0001-7317-1642; Neuefeind, Joerg/0000-0002-0563-1544; Carruth, John/0000-0002-0868-246X; Weber, Richard/0000-0002-2145-1279; Benmore, Chris/0000-0001-7007-7749; Alderman, Oliver/0000-0002-2342-811X FU DOE [DE-SC0004684]; Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX This work was funded by DOE Grant No. DE-SC0004684. Research at ORNL's Spallation Neutron Source was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. NR 4 TC 0 Z9 0 U1 1 U2 10 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 096105 DI 10.1063/1.4930279 PG 3 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300071 PM 26429492 ER PT J AU Yin, Z Peters, HB Hahn, U Agaker, M Hage, A Reininger, R Siewert, F Nordgren, J Viefhaus, J Techert, S AF Yin, Z. Peters, H. B. Hahn, U. Agaker, M. Hage, A. Reininger, R. Siewert, F. Nordgren, J. Viefhaus, J. Techert, S. TI A new compact soft x-ray spectrometer for resonant inelastic x-ray scattering studies at PETRA III SO REVIEW OF SCIENTIFIC INSTRUMENTS LA English DT Article ID SYNCHROTRON-RADIATION; EMISSION-SPECTROSCOPY; RESOLUTION; SPECTROGRAPH; EFFICIENCY; DYNAMICS; SPECTRA; LIQUIDS AB We present a newly designed compact grating spectrometer for the energy range from 210 eV to 1250 eV, which would include the K alpha(1,2) emission lines of vital elements like C, N, and O. The spectrometer is based on a grazing incidence spherical varied line spacing grating with 2400 l/mm at its center and a radius of curvature of 58 542 mm. First, results show a resolving power of around 1000 at an energy of 550 eV and a working spectrometer for high vacuum (10(-4) mbar) environment without losing photon intensity. (C) 2015 AIP Publishing LLC. C1 [Yin, Z.; Hahn, U.; Hage, A.; Viefhaus, J.; Techert, S.] DESY, Photon Sci, D-22607 Hamburg, Germany. [Yin, Z.; Techert, S.] Max Planck Inst Biophys Chem, Struct Dynam Biochem Syst, D-37077 Gottingen, Germany. [Peters, H. B.] DESY, ZM1, D-22607 Hamburg, Germany. [Agaker, M.; Nordgren, J.] Uppsala Univ, Dept Phys, S-75121 Uppsala, Sweden. [Hage, A.] Queens Univ Belfast, Sch Math & Phys, Belfast BT7 1NN, Antrim, North Ireland. [Reininger, R.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [Siewert, F.] Helmholtz Zentrum Berlin, Inst Nanometre Opt & Technol, D-12489 Berlin, Germany. [Techert, S.] Univ Gottingen, Inst Xray Phys, D-37077 Gottingen, Germany. RP Yin, Z (reprint author), DESY, Photon Sci, D-22607 Hamburg, Germany. EM zhong.yin@desy.de; simone.techert@desy.de RI Yin, Zhong/B-9403-2017 OI Yin, Zhong/0000-0001-5594-9879 FU German Science Foundation (DFG) [SFB755, SFB 1073]; Max Planck Institute of Biophysical Chemistry; Deutsches Elektronen-Synchrotron; European Metrology Research Project within EURAMET program of the European Union [EMRP-JRP SIB58] FX The authors gratefully acknowledge the financial support from SFB755 "Nanoscale Photonic Imaging" and Project No. C02 of SFB 1073 "Atomic Scale Control of Energy Conversion" of the German Science Foundation (DFG), the Max Planck Institute of Biophysical Chemistry, and Deutsches Elektronen-Synchrotron. F. Siewert's work was partly funded by the European Metrology Research Project No. EMRP-JRP SIB58 Angles within the EURAMET program of the European Union. S.T. is grateful to the Funds of the Chemical Industry. We thank the staff of P04 and S. Klumpp for their continuous support and T. Baumann and J. R. Crespo Lopez-Urrutia for valuable discussions. NR 36 TC 3 Z9 3 U1 6 U2 19 PU AMER INST PHYSICS PI MELVILLE PA 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501 USA SN 0034-6748 EI 1089-7623 J9 REV SCI INSTRUM JI Rev. Sci. Instrum. PD SEP PY 2015 VL 86 IS 9 AR 093109 DI 10.1063/1.4930968 PG 5 WC Instruments & Instrumentation; Physics, Applied SC Instruments & Instrumentation; Physics GA CT1PX UT WOS:000362573300010 PM 26429431 ER PT J AU Shaw, WJ AF Shaw, Wendy J. TI Solid-state NMR studies of proteins immobilized on inorganic surfaces SO SOLID STATE NUCLEAR MAGNETIC RESONANCE LA English DT Article DE Biomineralization; Immobilized proteins; Dipolar recoupling; Protein structure; Protein dynamics; Protein orientation; Multi-dimensional solid state NMR; Amelogenin; Statherin; Silaffin ID ATOMIC-FORCE MICROSCOPY; PROTON-ENHANCED NMR; BASIC-AMINO-ACIDS; HYDROXYAPATITE CRYSTALS; MOLECULAR RECOGNITION; CALCIUM-PHOSPHATE; OCTACALCIUM PHOSPHATE; POLARIZATION TRANSFER; AMYLOID FIBRILS; STATHERIN AB Solid state NMR is the primary tool for studying the quantitative, site-specific structure, orientation, and dynamics of biomineralization proteins under biologically relevant conditions. Two calcium phosphate proteins, statherin (43 amino acids) and leucine rich amelogenin protein (LRAP; 59 amino acids), have been studied in depth and have different dynamic properties and 2D- and 3D-structural features. These differences make it difficult to extract design principles used in nature for building materials with properties such as high strength, unusual morphologies, or uncommon phases. Consequently, design principles needed for developing synthetic materials controlled by proteins are not clear. Many biomineralization proteins are much larger than statherin and LRAP, necessitating the study of larger biomineralization proteins. More recent studies of the significantly larger full-length amelogenin (180 residues) represent a significant step forward to ultimately investigate the full diversity of biomineralization proteins. Interactions of amino acids, a silaffin derived peptide, and the model LK peptide with silica are also being studied, along with qualitative studies of the organic matrices interacting with calcium carbonate. Dipolar recoupling techniques have formed the core of the quantitative studies, yet the need for isolated spin pairs makes this approach costly and time intensive. The use of multidimensional techniques to study biomineralization proteins is becoming more common, methodology which, despite its challenges with these difficult-to-study proteins, will continue to drive future advancements in this area. (C) 2015 Elsevier Inc. All rights reserved. C1 Pacific NW Natl Lab, Richland, WA 99352 USA. RP Shaw, WJ (reprint author), Pacific NW Natl Lab, POB 999,MS K2-57, Richland, WA 99352 USA. EM wendy.shaw@pnnl.gov FU NIH-NIDCR Grant [DE-015347]; U.S. DOE Biological and Environmental Research program FX This review and the authors work herein was supported by NIH-NIDCR Grant DE-015347. The authors research reviewed in this work was performed at the Pacific Northwest National Laboratory (PNNL), a facility operated by Battelle for the U.S. Department of Energy, with a portion of it performed at the W.R. Wiley Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the U.S. DOE Biological and Environmental Research program. NR 86 TC 5 Z9 5 U1 7 U2 30 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0926-2040 EI 1527-3326 J9 SOLID STATE NUCL MAG JI Solid State Nucl. Magn. Reson. PD SEP PY 2015 VL 70 BP 1 EP 14 DI 10.1016/j.ssnmr.2014.10.003 PG 14 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical; Physics, Condensed Matter; Spectroscopy SC Chemistry; Physics; Spectroscopy GA CS1PT UT WOS:000361840200001 PM 25466354 ER PT J AU Lee, H Le, HV Wu, R Doud, E Sanishvili, R Kellie, JF Compton, PD Pachaiyappan, B Liu, DL Kelleher, NL Silverman, RB AF Lee, Hyunbeom Le, Hoang V. Wu, Rui Doud, Emma Sanishvili, Ruslan Kellie, John F. Compton, Philip D. Pachaiyappan, Boobalan Liu, Dali Kelleher, Neil L. Silverman, Richard B. TI Mechanism of Inactivation of GABA Aminotransferase by (E)- and (Z)-(1S,3S)-3-Amino-4-fluoromethylenyl-1-cyclopentanoic Acid SO ACS CHEMICAL BIOLOGY LA English DT Article ID GAMMA-AMINOBUTYRATE AMINOTRANSFERASE; DRUG-RESISTANT EPILEPSY; GLUTAMATE DECARBOXYLASE; COCAINE ADDICTION; VIGABATRIN; BRAIN; CPP-115; MULTICENTER; RECEPTOR; DISEASE AB When gamma-aminobutyric acid (GABA), the major inhibitory neurotransmitter in the mammalian central nervous system, falls below a threshold level, seizures occur. One approach to raise GABA concentrations is to inhibit GABA aminotransferase (GABA-AT), a pyridoxal 5'-phosphate-dependent enzyme that degrades GABA. We have previously developed (1S,3S)-3-amino-4-difluoromethylene-1-cyclopentanoic acid (CPP-115), which is 186 times more efficient in inactivating GABA-AT than vigabatrin, the only FDA-approved inactivator of GABA-AT. We also developed (E)- and (Z)-(1S,3S)-3-amino-4-fluoromethylenyl-1-cyclopentanoic acid (1 and 2, respectively), monofluorinated analogs of CPP-115, which are comparable to vigabatrin in inactivating GABA-AT. Here, we report the mechanism of inactivation of GABA-AT by 1 and 2. Both produce a metabolite that induces disruption of the Glu270-Arg445 salt bridge to accommodate interaction between the metabolite formyl group and Arg445. This is the second time that Arg445 has interacted with a ligand and is involved in GABA-AT inactivation, thereby confirming the importance of Arg445 in future inactivator design. C1 [Lee, Hyunbeom; Le, Hoang V.; Pachaiyappan, Boobalan; Silverman, Richard B.] Northwestern Univ, Dept Chem, Chem Life Proc Inst, Evanston, IL 60208 USA. [Lee, Hyunbeom; Le, Hoang V.; Pachaiyappan, Boobalan; Silverman, Richard B.] Northwestern Univ, Dept Mol Biosci, Chem Life Proc Inst, Evanston, IL 60208 USA. [Lee, Hyunbeom; Le, Hoang V.; Pachaiyappan, Boobalan; Silverman, Richard B.] Northwestern Univ, Ctr Mol Innovat & Drug Discovery, Evanston, IL 60208 USA. [Wu, Rui; Liu, Dali] Loyola Univ, Dept Chem & Biochem, Chicago, IL 60660 USA. [Doud, Emma; Kellie, John F.; Compton, Philip D.; Kelleher, Neil L.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Doud, Emma; Kellie, John F.; Compton, Philip D.; Kelleher, Neil L.] Northwestern Univ, Dept Mol Biosci, Evanston, IL 60208 USA. [Doud, Emma; Kellie, John F.; Compton, Philip D.; Kelleher, Neil L.] Northwestern Univ, Prote Ctr Excellence, Evanston, IL 60208 USA. [Sanishvili, Ruslan] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Lemont, IL 60439 USA. RP Silverman, RB (reprint author), Northwestern Univ, Dept Chem, Chem Life Proc Inst, 2145 Sheridan Rd, Evanston, IL 60208 USA. EM Agman@chem.northwestern.edu OI Compton, Philip/0000-0001-5212-7175 FU National Institutes of Health [GM066132, DA030604, GM067725]; Federal funds from National Cancer Institute [ACB-12002]; National Institute of General Medical Sciences [AGM-12006]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357]; International Institute of Nanotechnology FX The authors are grateful to the National Institutes of Health for financial support (grants GM066132 and DA030604 to R.B.S.; GM067725 to N.L.K). GM/CA@APS has been funded in whole or in part with Federal funds from the National Cancer Institute (ACB-12002) and the National Institute of General Medical Sciences (AGM-12006). This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under contract no. DE-AC02-06CH11357. We would also like to thank Park Packing Co. (Chicago, IL) for their generosity in providing fresh pig brains for this study. Support for the spectrometer funding has been provided by the International Institute of Nanotechnology. NR 36 TC 1 Z9 1 U1 0 U2 7 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1554-8929 EI 1554-8937 J9 ACS CHEM BIOL JI ACS Chem. Biol. PD SEP PY 2015 VL 10 IS 9 BP 2087 EP 2098 DI 10.1021/acschembio.5b00212 PG 12 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA CS1ZI UT WOS:000361867200016 PM 26110556 ER PT J AU Hla, SW AF Hla, Saw-Wai TI Trapping a Charged Atom SO ACS NANO LA English DT Article ID DIMETHYL-SULFOXIDE; BATTERIES; BIOLOGY AB Engineering of supramolecular assemblies on surfaces is an emerging field of research impacting chemistry, electronics, and biology. Among supramolecular assemblies, metal-containing structures provide rich properties and enable robust nanostructured designs. In this issue of ACS Nano, Feng eta!, report that supramolecular assemblies can trap gold adatoms that maintain a charged state on a Au(111) surface. Such charged adatoms may offer additional degrees of freedom in designing novel supramolecular architectures for efficient catalysts, memory, and charge storage for medical applications. C1 [Hla, Saw-Wai] Argonne Natl Lab, Nanosci & Technol Div, Ctr Nanoscale Mat, Lemont, IL 60439 USA. [Hla, Saw-Wai] Ohio Univ, Nanosci & Quantum Phenomena Inst, Athens, OH 45701 USA. [Hla, Saw-Wai] Ohio Univ, Condensed Matter & Surface Sci Program, Athens, OH 45701 USA. RP Hla, SW (reprint author), Argonne Natl Lab, Nanosci & Technol Div, Ctr Nanoscale Mat, Lemont, IL 60439 USA. EM hla@ohio.edu NR 18 TC 1 Z9 1 U1 4 U2 29 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD SEP PY 2015 VL 9 IS 9 BP 8644 EP 8646 DI 10.1021/acsnano.5b04985 PG 3 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS2XR UT WOS:000361935800002 PM 26325629 ER PT J AU Bilgin, I Liu, FZ Vargas, A Winchester, A Man, MKL Upmanyu, M Dani, KM Gupta, G Talapatra, S Mohite, AD Kar, S AF Bilgin, Ismail Liu, Fangze Vargas, Anthony Winchester, Andrew Man, Michael K. L. Upmanyu, Moneesh Dani, Keshav M. Gupta, Gautam Talapatra, Saikat Mohite, Aditya D. Kar, Swastik TI Chemical Vapor Deposition Synthesized Atomically Thin Molybdenum Disulfide with Optoelectronic-Grade Crystalline Quality SO ACS NANO LA English DT Article DE monolayer MoS2; Raman; photoluminescence; photocurrent spectroscopy; exciton dissociation; chemical vapor deposition ID MONOLAYER MOS2; LAYER MOS2; LARGE-AREA; VALLEY POLARIZATION; GRAIN-BOUNDARIES; RAMAN-SCATTERING; HIGH-PERFORMANCE; FINE-STRUCTURE; PHASE GROWTH; TRANSISTORS AB The ability to synthesize high-quality samples over large areas and at low cost is one of the biggest challenges during the developmental stage of any novel material. While chemical vapor deposition (CVD) methods provide a promising low-cost route for CMOS compatible, large-scale growth of materials, it often falls short of the high-quality demands in nanoelectronics and optoelectronics. We present large-scale CVD synthesis of single- and few-layered MoS2 using direct vapor-phase sulfurization of MoS2, which enables us to obtain extremely high-quality single-crystal monolayer MoS2 samples with field-effect mobility exceeding 30 cm(2)/(V s) in monolayers. These samples can be readily synthesized on a variety of substrates, and demonstrate a high-degree of optoelectronic uniformity in Raman and photoluminescence mapping over entire crystals with areas exceeding hundreds of square micrometers. Because of their high crystalline quality, Raman spectroscopy on samples reveal a range of multiphonon processes through peaks with equal or better clarity compared to past reports on mechanically exfoliated samples. This enables us to investigate the layer thickness and substrate dependence of the extremely weak phonon processes at 285 and 487 cm(-1) in 2D-MoS2. The ultrahigh, optoelectronic-grade crystalline quality of these samples could be further established through photocurrent spectroscopy, which clearly reveal excitonic states at room temperature, a feat that has been previously demonstrated only on samples which were fabricated by micro-mechanical exfoliation and then artificially suspended across trenches. Our method reflects a big step in the development of atomically thin, 2D-MoS2 for scalable, high-quality optoelectronics. C1 [Bilgin, Ismail; Liu, Fangze; Vargas, Anthony; Kar, Swastik] Northeastern Univ, Dept Phys, Boston, MA 02115 USA. [Bilgin, Ismail; Gupta, Gautam; Mohite, Aditya D.] Los Alamos Natl Lab, Mat Synth & Integrated Devices, Los Alamos, NM 87545 USA. [Winchester, Andrew; Talapatra, Saikat] So Illinois Univ, Dept Phys, Carbondale, IL 62901 USA. [Winchester, Andrew; Man, Michael K. L.; Dani, Keshav M.; Talapatra, Saikat] Okinawa Inst Sci & Technol Grad Univ, Femtosecond Spect Unit, Onna, Okinawa 9040495, Japan. [Upmanyu, Moneesh] Northeastern Univ, Dept Mech & Ind Engn, Boston, MA 02115 USA. [Kar, Swastik] Northeastern Univ, George J Kostas Res Inst Homeland Secur, Burlington, MA 01803 USA. RP Mohite, AD (reprint author), Los Alamos Natl Lab, Mat Synth & Integrated Devices, Los Alamos, NM 87545 USA. EM amohite@lanl.gov; s.kar@neu.edu RI Dani, Keshav/B-7490-2015; Man, Ka Lun, Michael /B-7639-2015 OI Dani, Keshav/0000-0003-3917-6305; Man, Ka Lun, Michael /0000-0001-6043-3631 FU NSF [ECCS-1351424]; US Army [W911NF-10-2-0098, 15-215456-03-00]; LANL LDRD program [XW8 V]; U.S. Army Research Office through a MURI [W911NF-11-1-0362]; US National Science Foundation (NSF) [NSF-PIRE OISE-0968405]; Japan Society for the Promotion of Science (JSPS) [L13521]; National Science Foundation DMR CMMT Program [1106214] FX The authors would like to gratefully acknowledge financial support received from NSF through award ECCS-1351424 (SK, FL), and partial support from the US Army grant, W911NF-10-2-0098, subaward 15-215456-03-00 (AV). This work was also partially supported (ADM, GG) by the LANL LDRD program (XW8 V)). The work was conducted, in part, at the Center for Integrated Nanotechnologies (CINT), a U.S. Department of Energy, and Office of Basic Energy Sciences (OBES) user facility. ST acknowledges funding support provided by the U.S. Army Research Office through a MURI grant # W911NF-11-1-0362 and US National Science Foundation (NSF) through grant # NSF-PIRE OISE-0968405. ST and KMD acknowledges funding support provided by Japan Society for the Promotion of Science (JSPS) through a fellowship (# L13521). MU would like to acknowledge partial support from National Science Foundation DMR CMMT Program (#1106214). NR 58 TC 15 Z9 15 U1 17 U2 112 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD SEP PY 2015 VL 9 IS 9 BP 8822 EP 8832 DI 10.1021/acsnano.5b02019 PG 11 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS2XR UT WOS:000361935800020 PM 26256639 ER PT J AU Liu, J Kilina, SV Tretiak, S Prezhdo, OV AF Liu, Jin Kilina, Svetlana V. Tretiak, Sergei Prezhdo, Oleg V. TI Ligands Slow Down Pure-Dephasing in Semiconductor Quantum Dots SO ACS NANO LA English DT Article DE colloidal quantum dots; electron-phonon scattering; luminescence; multiple exciton generation; pure dephasing ID MULTIPLE EXCITON GENERATION; NONADIABATIC MOLECULAR-DYNAMICS; AB-INITIO; ELECTRONIC EXCITATIONS; CDSE NANOCRYSTALS; SINGLET FISSION; TIME-DOMAIN; SURFACE LIGANDS; CARRIER MULTIPLICATION; OPTICAL SPECTROSCOPY AB It is well-known experimentally and theoretically that surface ligands provide additional pathways for energy relaxation in colloidal semiconductor quantum dots (QDs). They increase the rate of inelastic charge-phonon scattering and provide trap sites for the charges. We show that, surprisingly, ligands have the opposite effect on elastic electron-phonon scattering. Our simulations demonstrate that elastic scattering slows down in CdSe QDs passivated with ligands compared to that in bare QDs. As a result, the pure-dephasing time is increased, and the homogeneous luminescence line width is decreased in the presence of ligands. The lifetime of quantum superpositions of single and multiple excitons increases as well, providing favorable conditions for multiple excitons generation (MEG). Ligands reduce the pure-dephasing rates by decreasing phonon-induced fluctuations of the electronic energy levels. Surface atoms are most mobile in QDs, and therefore, they contribute greatly to the electronic energy fluctuations. The mobility is reduced by interaction with ligands. A simple analytical model suggests that the differences between the bare and passivated QDs persist for up to 5 nm diameters. Both low-frequency acoustic and high-frequency optical phonons participate in the dephasing processes in bare QDs, while low-frequency acoustic modes dominate in passivated QDs. The theoretical predictions regarding the pure-dephasing time, luminescence line width, and MEG can be verified experimentally by studying QDs with different surface passivation. C1 [Liu, Jin] Univ Rochester, Dept Chem Engn, Rochester, NY 14627 USA. [Kilina, Svetlana V.] N Dakota State Univ, Dept Chem, Fargo, ND 58108 USA. [Tretiak, Sergei] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Prezhdo, Oleg V.] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA. RP Prezhdo, OV (reprint author), Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA. EM prezhdo@usc.edu RI Tretiak, Sergei/B-5556-2009 OI Tretiak, Sergei/0000-0001-5547-3647 FU U.S. Department of Energy [DE-SC0014429]; U.S. Department of Energy (DOE) Early Career Research Grant [DE-SC008446]; user facility of the Center for Integrated Nanotechnologies (CINT) at Los Alamos National Laboratory FX J.L. and O.V.P. acknowledge financial support of the U.S. Department of Energy Grant No. DE-SC0014429. S.V.K. acknowledges financial support of the U.S. Department of Energy (DOE) Early Career Research Grant No. DE-SC008446. The authors are grateful for support from the user facility of the Center for Integrated Nanotechnologies (CINT) at Los Alamos National Laboratory. NR 75 TC 9 Z9 9 U1 6 U2 39 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD SEP PY 2015 VL 9 IS 9 BP 9106 EP 9116 DI 10.1021/acsnano.5b03255 PG 11 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS2XR UT WOS:000361935800049 PM 26284384 ER PT J AU Sun, BB Pokhrel, S Dunphy, DR Zhang, HY Ji, ZX Wang, X Wang, MY Liao, YP Chang, CH Dong, JY Li, RB Madler, L Brinker, CJ Nel, AE Xia, T AF Sun, Bingbing Pokhrel, Suman Dunphy, Darren R. Zhang, Haiyuan Ji, Zhaoxia Wang, Xiang Wang, Meiying Liao, Yu-Pei Chang, Chong Hyun Dong, Juyao Li, Ruibin Maedler, Lutz Brinker, C. Jeffrey Nel, Andre E. Xia, Tian TI Reduction of Acute Inflammatory Effects of Fumed Silica Nanoparticles in the Lung by Adjusting Silanol Display through Calcination and Metal Doping SO ACS NANO LA English DT Article DE fumed silica; silanol groups; doping; NLRP3 inflammasome; IL-1 beta; lung inflammation ID PREDICTIVE TOXICOLOGICAL APPROACH; MULTIWALL CARBON NANOTUBES; OXIDATIVE STRESS; BAND-GAP; HUMAN ERYTHROCYTES; HEMOLYTIC-ACTIVITY; TOXICITY; ACTIVATION; CELLS; OXIDE AB The production of pyrogenic (fumed) silica is increasing worldwide at a 7% annual growth rate, including expanded use in food, pharmaceuticals, and other industrial products. Synthetic amorphous silica, including fumed silica, has been generally recognized as safe for use in food products by the Food and Drug Administration. However, emerging evidence from experimental studies now suggests that fumed silica could be hazardous due to its siloxane ring structure, high silanol density, and "string-of-pearl-like" aggregate structure, which could combine to cause membrane disruption, generation of reactive oxygen species, pro-inflammatory effects, and liver fibrosis. Based on this structure activity analysis (SAA), we investigated whether calcination and rehydration of fumed silica changes its hazard potential in the lung due to an effect on silanol density display. This analysis demonstrated that the accompanying change in surface reactivity could indeed impact cytokine production in macrophages and acute inflammation in the lung, in a manner that is dependent on siloxane ring reconstruction. Confirmation of this SAA in vivo, prompted us to consider safer design of fumed silica properties by titanium and aluminum doping (0-7%), using flame spray pyrolysis. Detailed characterization revealed that increased Ti and Al doping could reduce surface silanol density and expression of three-membered siloxane rings, leading to dose-dependent reduction in hydroxyl radical generation, membrane perturbation, potassium efflux, NLRP3 inflammasome activation, and cytotoxicity in THP-1 cells. The reduction of NLRP3 inflammasome activation was also confirmed in bone-marrow-derived macrophages. Ti doping, and to a lesser extent Al doping, also ameliorated acute pulmonary inflammation, demonstrating the possibility of a safer design approach for fumed silica, should that be required for specific use circumstances. C1 [Sun, Bingbing; Wang, Meiying; Liao, Yu-Pei; Li, Ruibin; Nel, Andre E.; Xia, Tian] Univ Calif Los Angeles, Dept Med, Div NanoMed, Los Angeles, CA 90095 USA. [Ji, Zhaoxia; Wang, Xiang; Chang, Chong Hyun; Nel, Andre E.; Xia, Tian] Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA. [Dong, Juyao] Univ Calif Los Angeles, Dept Chem, Los Angeles, CA 90095 USA. [Pokhrel, Suman; Maedler, Lutz] Univ Bremen, Dept Prod Engn, Fdn Inst Mat Sci IWT, D-28359 Bremen, Germany. [Dunphy, Darren R.; Brinker, C. Jeffrey] Univ New Mexico, Dept Chem & Nucl Engn, Albuquerque, NM 87131 USA. [Brinker, C. Jeffrey] Univ New Mexico, Dept Mol Genet & Microbiol, Albuquerque, NM 87131 USA. [Zhang, Haiyuan] Chinese Acad Sci, Changchun Inst Appl Chem, Biol Chem Lab, Changchun 130022, Jilin, Peoples R China. [Brinker, C. Jeffrey] Sandia Natl Labs, Self Assembled Mat Dept, Albuquerque, NM 87185 USA. RP Nel, AE (reprint author), Univ Calif Los Angeles, Dept Med, Div NanoMed, Los Angeles, CA 90095 USA. EM anel@mednet.ucia.edu; txia@ucla.edu RI Li, Ruibin/L-8285-2015; Madler, Lutz/F-2982-2013; Wang, Xiang/J-2054-2014; Pokhrel, Suman/I-5861-2013; Li, Ruibin/H-6154-2016; Sun, Bingbing/I-8197-2012; xia, tian/C-3158-2013; OI Madler, Lutz/0000-0002-7073-0733; Wang, Xiang/0000-0002-6647-0684; Sun, Bingbing/0000-0002-5444-5078; xia, tian/0000-0003-0123-1305; Zhang, Haiyuan/0000-0003-4076-1771; Pokhrel, Suman/0000-0001-5712-2824 FU U.S. Public Health Service Grant [R01 ES016746]; National Science Foundation; Environmental Protection Agency [DBI 0830117, 1266377]; NIH [1S10RR23057]; CNSI at UCLA FX This work was primarily supported by the U.S. Public Health Service Grant, R01 ES016746, with leveraged support from the National Science Foundation and the Environmental Protection Agency under Cooperative Agreement Number DBI 0830117 and 1266377. The authors thank Drs. Joel Pounds and Richard Zangar from Pacific Northwest National Laboratory for quantification of the cytokine production induced by calcinated/rehydrated fumed silica by an ELISA microarray assay. The authors thank the CNSI Advanced Light Microscopy/Spectroscopy Shared Facility at UCLA for confocal fluorescent microscopy, the use of TEM instruments at the Electron Imaging Center for NanoMachines supported by NIH (1S10RR23057 to Z.H.Z.), and CNSI at UCLA. NR 61 TC 13 Z9 14 U1 17 U2 55 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 1936-0851 EI 1936-086X J9 ACS NANO JI ACS Nano PD SEP PY 2015 VL 9 IS 9 BP 9357 EP 9372 DI 10.1021/acsnano.5b03443 PG 16 WC Chemistry, Multidisciplinary; Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Chemistry; Science & Technology - Other Topics; Materials Science GA CS2XR UT WOS:000361935800076 PM 26200133 ER PT J AU Phuoc, TX Wang, P McIntyre, D AF Phuoc, Tran X. Wang, Ping McIntyre, Dustin TI Discovering the feasibility of using the radiation forces for recovering rare earth elements from coal power plant by-products SO ADVANCED POWDER TECHNOLOGY LA English DT Article DE Photon pressure force; Photophoretic force; Rare earth element; Coal ashes ID SANTA-CATARINA; ULTRAFINE PARTICLES; HAZARDOUS ELEMENTS; IRRADIATED SPHERES; AEROSOL-PARTICLES; REFRACTIVE-INDEX; FLY-ASH; NANOMINERALS; SEPARATION; PRESSURE AB The feasibility of using laser separation for rare earth recovery from coal ashes was explored. To do so, laser-induced motion and travel distances of some rare earth and rare earth oxides (Lu2O3, Yb2O3, HfO2, Dy2O3, Ta2O5, Tm, Lu, Ho, TeO2, La2O3, Ho, TiO2, Fe2O3 Y2O3, GeO2, Sc2O3) and mineral compounds (MgO,CaO, Al2O3, SiO2, KCl) that are commonly found is coal ashes were numerically investigated. The investigations were carried out for particles in quiescent air, (T = 300 K, mu = 18.46 x 10 N-6 s/m(2), rho = 1.177 kg/m(3)) exposing to a CW laser beam of 6 mm in diameter and it was focused by a 500 mm focal length lens. The results showed that the separation distances between these elements varied from few micrometers to several millimeters and it became widened as the laser power increased. The important result presented here is that all rare earth oxides were separated and concentrated in a small area located near the beam waist while all other mineral compounds traveled further and concentrated in a small area far from the beam waist. Published by Elsevier B.V. on behalf of The Society of Powder Technology Japan. All right reserved. C1 [Phuoc, Tran X.; Wang, Ping; McIntyre, Dustin] Dept Energy, Natl Energy Technol Lab, Pittsburgh, PA 15261 USA. RP Phuoc, TX (reprint author), Dept Energy, Natl Energy Technol Lab, POB 10940,MS 84-340, Pittsburgh, PA 15261 USA. EM tran@netl.doe.gov OI McIntyre, Dustin/0000-0003-4907-9576 NR 48 TC 0 Z9 0 U1 4 U2 16 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0921-8831 EI 1568-5527 J9 ADV POWDER TECHNOL JI Adv. Powder Technol. PD SEP PY 2015 VL 26 IS 5 BP 1465 EP 1472 DI 10.1016/j.apt.2015.08.004 PG 8 WC Engineering, Chemical SC Engineering GA CS2RR UT WOS:000361919300026 ER PT J AU Wu, CB Wang, BY Lin, WC Gai, Z Lin, MT AF Wu, Chii-Bin Wang, Bo-Yao Lin, Wen-Chin Gai, Zheng Lin, Minn-Tsong TI Nanopatterning of magnetic domains: Fe coverage of self-assembled alumina nanostructure SO APPLIED PHYSICS EXPRESS LA English DT Article ID NIAL(001); GROWTH; MEDIA; FILMS AB Nanosized ultrathin magnetic films were prepared by controlling the deposition of Fe onto an oxidized NiAl(001) surface with an alumina nanostructure on it. Because the ultrathin ferromagnetic Fe films on the bare NiAl(001) surface are separated by paramagnetic Fe nanoparticles on the alumina stripes, as determined by scanning electron microscopy with spin analysis, they form rectangular domains with sizes ranging from tens of nanometer to larger than a micrometer. Magnetic domain patterning can thus be achieved by controlling the Fe coverage and nanostructured template. (C) 2015 The Japan Society of Applied Physics C1 [Wu, Chii-Bin] Chung Yuan Christian Univ, Dept Phys, Chungli 32023, Taiwan. [Wang, Bo-Yao] Natl Changhua Univ Educ, Dept Phys, Changhua 500, Taiwan. [Lin, Wen-Chin] Natl Taiwan Normal Univ, Dept Phys, Taipei 11677, Taiwan. [Gai, Zheng] Oak Ridge Natl Lab, Div Mat Sci, Ctr Nanophase, Oak Ridge, TN 37831 USA. [Lin, Minn-Tsong] Natl Taiwan Univ, Dept Phys, Taipei 10617, Taiwan. [Lin, Minn-Tsong] Acad Sinica, Inst Atom & Mol Sci, Taipei 10617, Taiwan. RP Wu, CB (reprint author), Chung Yuan Christian Univ, Dept Phys, Chungli 32023, Taiwan. EM chiibinwu@cycu.edu.tw; mtlin@phys.ntu.edu.tw RI Gai, Zheng/B-5327-2012 OI Gai, Zheng/0000-0002-6099-4559 FU National Science Council of Taiwan [NSC 96-2120-M-002-011, NSC 95-2112-M-002-051-MY3, NSC 96-2112-M-003-015-MY3, NSC 102-2112-M-033-004-MY3] FX This work was supported by the National Science Council of Taiwan under Grant Nos. NSC 96-2120-M-002-011, NSC 95-2112-M-002-051-MY3, NSC 96-2112-M-003-015-MY3, and NSC 102-2112-M-033-004-MY3. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 24 TC 0 Z9 0 U1 0 U2 2 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 1882-0778 EI 1882-0786 J9 APPL PHYS EXPRESS JI Appl. Phys. Express PD SEP PY 2015 VL 8 IS 9 AR 093002 DI 10.7567/APEX.8.093002 PG 4 WC Physics, Applied SC Physics GA CS6JM UT WOS:000362184700017 ER PT J AU Yoo, J Prikhodko, V Parks, JE Perfetto, A Geckler, S Partridge, WP AF Yoo, Jihyung Prikhodko, Vitaly Parks, James E. Perfetto, Anthony Geckler, Sam Partridge, William P. TI Fast Spatially Resolved Exhaust Gas Recirculation (EGR) Distribution Measurements in an Internal Combustion Engine Using Absorption Spectroscopy SO APPLIED SPECTROSCOPY LA English DT Article DE Exhaust gas recirculation; EGR; Carbon dioxide; CO2; Combustion; Uniformity; Light-emitting diode; LED ID DIODE-LASER ABSORPTION; DIESEL-ENGINE; TEMPERATURE AB Exhaust gas recirculation (EGR) in internal combustion engines is an effective method of reducing NOx emissions while improving efficiency. However, insufficient mixing between fresh air and exhaust gas can lead to cycle-to-cycle and cylinder-to-cylinder non-uniform charge gas mixtures of a multi-cylinder engine, which can in turn reduce engine performance and efficiency. A sensor packaged into a compact probe was designed, built and applied to measure spatiotemporal EGR distributions in the intake manifold of an operating engine. The probe promotes the development of more efficient and higher-performance engines by resolving highspeed in situ CO2 concentration at various locations in the intake manifold. The study employed mid-infrared light sources tuned to an absorption band of CO2 near 4.3 mu m, an industry standard species for determining EGR fraction. The calibrated probe was used to map spatial EGR distributions in an intake manifold with high accuracy and monitor cycle-resolved cylinder-specific EGR fluctuations at a rate of up to 1 kHz. C1 [Yoo, Jihyung; Prikhodko, Vitaly; Parks, James E.; Partridge, William P.] Oak Ridge Natl Lab, Natl Transportat Res Ctr, Fuels Engines & Emiss Res Ctr, Knoxville, TN 37932 USA. [Perfetto, Anthony; Geckler, Sam] Cummins Inc, Cummins Tech Ctr, Columbus, IN 47201 USA. RP Partridge, WP (reprint author), Oak Ridge Natl Lab, Natl Transportat Res Ctr, Fuels Engines & Emiss Res Ctr, 2360 Cherahala Blvd, Knoxville, TN 37932 USA. EM partridgewp@ornl.gov FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office; Cummins Inc., Columbus, Indiana; U.S. Department of Energy [DE-AC05-00OR22725] FX This research was sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Vehicle Technologies Office, with Gurpreet Singh, Ken Howden, and Leo Breton as the Program Managers, via a Cooperative Research and Development Agreement (CRADA) with Cummins Inc., Columbus, Indiana. The authors are also grateful to Eddie Raby and Michael Saale of Vacuum Technology Incorporated, Oak Ridge, Tennessee, for their efforts regarding timely manufacturing of the EGR probe necessary for meeting the project timeline and goals. Notice: This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 29 TC 3 Z9 3 U1 1 U2 5 PU SOC APPLIED SPECTROSCOPY PI FREDERICK PA 5320 SPECTRUM DRIVE SUITE C, FREDERICK, MD 21703 USA SN 0003-7028 EI 1943-3530 J9 APPL SPECTROSC JI Appl. Spectrosc. PD SEP PY 2015 VL 69 IS 9 BP 1047 EP 1058 DI 10.1366/14-07796 PG 12 WC Instruments & Instrumentation; Spectroscopy SC Instruments & Instrumentation; Spectroscopy GA CS2VE UT WOS:000361929300007 PM 26253286 ER PT J AU Dong, RB AF Dong, Ruobing TI THE EFFECTS OF SELF-SHADOWING BY A PUFFED-UP INNER RIM IN SCATTERED LIGHT IMAGES OF PROTOPLANETARY DISKS SO ASTROPHYSICAL JOURNAL LA English DT Article DE circumstellar matter; planets and satellites: formation; protoplanetary disks; radiative transfer; stars: pre-main sequence; stars: variables: T Tauri, Herbig Ae/Be ID HERBIG AE/BE STARS; 2-DIMENSIONAL RADIATIVE-TRANSFER; SPECTRAL ENERGY-DISTRIBUTION; T TAURI STARS; TRANSITIONAL DISKS; PROTOSTELLAR ENVELOPES; PRETRANSITIONAL DISKS; INFRARED VARIABILITY; CIRCUMSTELLAR DISKS; ASYMMETRIC FEATURES AB We explore whether protoplanetary disks with self-shadowing from puffed-up inner rims exhibit observable features in scattered light images. We use both self-consistent hydrostatic equilibrium calculations and parameterized models to produce the vertically puffed-up inner rims. We find that, in general, the transition between the shadowed and flared regions occurs in a smooth manner over a broad radius range, and no sudden jump exists at the outer edge of the shadow in either the disk temperature or density structures. As a result, a puffed-up rim cannot create sharp ring/arc/spiral-arm-like features in the outer disk as have been detected in recent direct near-infrared imaging of disks. On the other hand, if the puffed-up rim has a sharp edge in the vertical direction, the shadowing effect can produce a distinct three-stage broken power law in the radial intensity profile of the scattered light, with two steep surface brightness radial profiles in the inner and outer disk joined by a shallow transition region around the shadow edge. These types of scattered light profiles may have already been observed, such as in the recent Subaru direct imaging of the TW Hydrae system. C1 [Dong, Ruobing] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Dong, Ruobing] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA. RP Dong, RB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM rdong2013@berkeley.edu FU NASA through Hubble Fellowship - Space Telescope Science Institute [HST-HF-51320.01-A]; NASA [NAS 5-26555]; Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy [DE-AC02-05CH11231] FX I thank Misato Fukagawa, Jun Hashimoto, and Barbara Whitney for useful discussions and help on the paper. and the referee Cornelis Dullemond for a helpful referee report. This work is supported by NASA through Hubble Fellowship grant HST-HF-51320.01-A awarded by the Space Telescope Science Institute, which is operated by the Association of Universities for Research in Astronomy, Inc., for NASA, under contract NAS 5-26555. This research made use of the SAVIO cluster at UC Berkeley, and the Lawrencium cluster at the Lawrence Berkeley National Laboratory (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 68 TC 7 Z9 7 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD SEP 1 PY 2015 VL 810 IS 1 AR 6 DI 10.1088/0004-637X/810/1/6 PG 9 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA CS1CT UT WOS:000361800900006 ER PT J AU Kwan, J Heitmann, K Habib, S Padmanabhan, N Lawrence, E Finkel, H Frontiere, N Pope, A AF Kwan, Juliana Heitmann, Katrin Habib, Salman Padmanabhan, Nikhil Lawrence, Earl Finkel, Hal Frontiere, Nicholas Pope, Adrian TI COSMIC EMULATION: FAST PREDICTIONS FOR THE GALAXY POWER SPECTRUM SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmology: theory; large-scale structure of universe ID LUMINOUS RED GALAXIES; HALO OCCUPATION DISTRIBUTION; DIGITAL SKY SURVEY; LARGE-SCALE STRUCTURE; BARYON ACOUSTIC-OSCILLATIONS; DARK-MATTER HALOES; COSMOLOGICAL PARAMETERS; PRECISION EMULATION; MASS FUNCTION; HIGH-REDSHIFT AB The halo occupation distribution (HOD) approach has proven to be an effective method for modeling galaxy clustering and bias. In this approach, galaxies of a given type are probabilistically assigned to individual halos in N-body simulations. In this paper, we present a fast emulator for predicting the fully nonlinear galaxy-galaxy auto and galaxy-dark matter cross power spectrum and correlation function over a range of freely specifiable HOD modeling parameters. The emulator is constructed using results from 100 HOD models run on a large Lambda CDM N-body simulation, with Gaussian Process interpolation applied to a PCA-based representation of the galaxy power spectrum. The total error is currently similar to 1% in the auto correlations and similar to 2% in the cross correlations from z = 1 to z = 0, over the considered parameter range. We use the emulator to investigate the accuracy of various analytic prescriptions for the galaxy power spectrum, parametric dependencies in the HOD model, and the behavior of galaxy bias as a function of HOD parameters. Additionally, we obtain fully nonlinear predictions for tangential shear correlations induced by galaxy-galaxy lensing from our galaxy-dark matter cross power spectrum emulator. All emulation products are publicly available at http://www.hep.anl.gov/cosmology/CosmicEmu/emu.html. C1 [Kwan, Juliana; Heitmann, Katrin; Habib, Salman; Frontiere, Nicholas; Pope, Adrian] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Kwan, Juliana] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19104 USA. [Heitmann, Katrin; Habib, Salman] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Heitmann, Katrin; Habib, Salman] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA. [Padmanabhan, Nikhil] Yale Univ, Dept Phys, New Haven, CT 06520 USA. [Lawrence, Earl] Los Alamos Natl Lab, Stat Sci, Los Alamos, NM 87545 USA. [Finkel, Hal; Pope, Adrian] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA. [Frontiere, Nicholas] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. RP Kwan, J (reprint author), Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. FU NASA; Scientific Discovery through Advanced Computing (SciDAC) program - U.S. Department of Energy, Office of Science; DOE/SC [DE-AC02-06CH11357]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX J.K. thanks Dave Higdon and Amol Upadhye for useful discussions. Partial support for J.K. and K.H. was provided by NASA. N.F. and S.H. acknowledge partial support from the Scientific Discovery through Advanced Computing (SciDAC) program funded by the U.S. Department of Energy, Office of Science, jointly by Advanced Scientific Computing Research and High Energy Physics.; This research used resources of the Argonne Leadership Computing Facility (ALCF) under a Mira Early Science Project program. The ALCF is supported by the DOE/SC under contract DE-AC02-06CH11357. Some of the work was conducted at the National Energy Research Scientific Computing Center, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.; The submitted manuscript has been created by UChicago Argonne, LLC, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 77 TC 5 Z9 5 U1 0 U2 1 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 SEP 1 PY 2015 VL 810 IS 1 AR 35 DI 10.1088/0004-637X/810/1/35 PG 14 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA CS1CT UT WOS:000361800900035 ER PT J AU Riemer-Sorensen, S Wik, D Madejski, G Molendi, S Gastaldello, F Harrison, FA Craig, WW Hailey, CJ Boggs, SE Christensen, FE Stern, D Zhang, WW Hornstrup, A AF Riemer-Sorensen, S. Wik, D. Madejski, G. Molendi, S. Gastaldello, F. Harrison, F. A. Craig, W. W. Hailey, C. J. Boggs, S. E. Christensen, F. E. Stern, D. Zhang, W. W. Hornstrup, A. TI DARK MATTER LINE EMISSION CONSTRAINTS FROM NuSTAR OBSERVATIONS OF THE BULLET CLUSTER SO ASTROPHYSICAL JOURNAL LA English DT Article DE dark matter; line: identification; X-rays: galaxies: clusters ID MASSIVE GALAXY CLUSTERS; XMM-NEWTON OBSERVATIONS; X-RAY-SPECTRA; STERILE NEUTRINOS; URSA-MINOR; MILKY-WAY; LOW-COUNT; WILLMAN 1; SEARCH; COSMOLOGY AB Some dark matter candidates, e.g., sterile neutrinos, provide observable signatures in the form of mono-energetic line emission. We present the first search for dark matter line emission in the 3-80 keV range in a pointed observation of the Bullet Cluster with NuSTAR. We do not detect any significant line emission and instead we derive upper limits (95% CL) on the flux, and interpret these constraints in the context of sterile neutrinos and more generic dark matter candidates. NuSTAR does not have the sensitivity to constrain the recently claimed line detection at 3.5 keV, but improves on the constraints for energies of 10-25 keV. C1 [Riemer-Sorensen, S.] Univ Oslo, Inst Theoret Astrophys, NO-0315 Oslo, Norway. [Wik, D.; Zhang, W. W.] NASA Goddard Space Flight Ctr, Astrophys Sci Div, Greenbelt, MD 20771 USA. [Madejski, G.] SLAC Natl Accelerator Lab, Kavli Inst Particle Astrophys & Cosmol, Menlo Pk, CA 94025 USA. [Molendi, S.; Gastaldello, F.] IASF Milano, INAF, I-20133 Milan, Italy. [Harrison, F. A.] CALTECH, Cahill Ctr Astron & Astrophys, Pasadena, CA 91125 USA. [Craig, W. W.; Boggs, S. E.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA. [Craig, W. W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Hailey, C. J.] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA. [Christensen, F. E.; Hornstrup, A.] Tech Univ Denmark, Natl Space Inst, DTU Space, DK-2800 Lyngby, Denmark. [Stern, D.] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA. RP Riemer-Sorensen, S (reprint author), Univ Oslo, Inst Theoret Astrophys, PO 1029, NO-0315 Oslo, Norway. EM signe.riemer-sorensen@astro.uio.no RI Gastaldello, Fabio/N-4226-2015; Boggs, Steven/E-4170-2015; OI Gastaldello, Fabio/0000-0002-9112-0184; Boggs, Steven/0000-0001-9567-4224; Riemer-Sorensen, Signe/0000-0002-5308-7651; Molendi, Silvano/0000-0002-2483-278X FU NASA FX This research made use of data from the NuSTAR mission, a project led by the California Institute of Technology, managed by the Jet Propulsion Laboratory, and funded by NASA, and it also 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). NR 54 TC 8 Z9 8 U1 0 U2 0 PU IOP PUBLISHING LTD PI BRISTOL PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND SN 0004-637X EI 1538-4357 J9 ASTROPHYS J JI Astrophys. J. PD SEP 1 PY 2015 VL 810 IS 1 DI 10.1088/0004-637X/810/1/48 PG 7 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA CS1CT UT WOS:000361800900048 ER PT J AU Story, KT Hanson, D Ade, PAR Aird, KA Austermann, JE Beall, JA Bender, AN Benson, BA Bleem, LE Carlstrom, JE Chang, CL Chiang, HC Cho, HM Citron, R Crawford, TM Crites, AT de Haan, T Dobbs, MA Everett, W Gallicchio, J Gao, J George, EM Gilbert, A Halverson, NW Harrington, N Henning, JW Hilton, GC Holder, GP Holzapfel, WL Hoover, S Hou, Z Hrubes, JD Huang, N Hubmayr, J Irwin, KD Keisler, R Knox, L Lee, AT Leitch, EM Li, D Liang, C Luong-Van, D McMahon, JJ Mehl, J Meyer, SS Mocanu, L Montroy, TE Natoli, T Nibarger, JP Novosad, V Padin, S Pryke, C Reichardt, CL Ruhl, JE Saliwanchik, BR Sayre, JT Schaffer, KK Smecher, G Stark, AA Tucker, C Vanderlinde, K Vieira, JD Wang, G Whitehorn, N Yefremenk, V Zahn, O AF Story, K. T. Hanson, D. Ade, P. A. R. Aird, K. A. Austermann, J. E. Beall, J. A. Bender, A. N. Benson, B. A. Bleem, L. E. Carlstrom, J. E. Chang, C. L. Chiang, H. C. Cho, H-M Citron, R. Crawford, T. M. Crites, A. T. de Haan, T. Dobbs, M. A. Everett, W. Gallicchio, J. Gao, J. George, E. M. Gilbert, A. Halverson, N. W. Harrington, N. Henning, J. W. Hilton, G. C. Holder, G. P. Holzapfel, W. L. Hoover, S. Hou, Z. Hrubes, J. D. Huang, N. Hubmayr, J. Irwin, K. D. Keisler, R. Knox, L. Lee, A. T. Leitch, E. M. Li, D. Liang, C. Luong-Van, D. McMahon, J. J. Mehl, J. Meyer, S. S. Mocanu, L. Montroy, T. E. Natoli, T. Nibarger, J. P. Novosad, V. Padin, S. Pryke, C. Reichardt, C. L. Ruhl, J. E. Saliwanchik, B. R. Sayre, J. T. Schaffer, K. K. Smecher, G. Stark, A. A. Tucker, C. Vanderlinde, K. Vieira, J. D. Wang, G. Whitehorn, N. Yefremenk, V. Zahn, O. TI A MEASUREMENT OF THE COSMIC MICROWAVE BACKGROUND GRAVITATIONAL LENSING POTENTIAL FROM 100 SQUARE DEGREES OF SPTPOL DATA SO ASTROPHYSICAL JOURNAL LA English DT Article DE cosmic background radiation; cosmology: observations; large-scale structure of universe ID SOUTH-POLE TELESCOPE; POWER SPECTRUM; DAMPING TAIL; DARK-MATTER; SZ SURVEY; CMB; POLARIZATION; FLUCTUATIONS; RADIATION AB We present a measurement of the cosmic microwave background (CMB) gravitational lensing potential using data from the first two seasons of observations with SPTpol, the polarization-sensitive receiver currently installed on the South Pole Telescope. The observations used in this work cover 100 deg(2) of sky with arcminute resolution at 150 GHz. Using a quadratic estimator, we make maps of the CMB lensing potential from combinations of CMB temperature and polarization maps. We combine these lensing potential maps to form a minimum-variance (MV) map. The lensing potential is measured with a signal-to-noise ratio of greater than one for angular multipoles between 100 < L < 250. This is the highest signal-to-noise mass map made from the CMB to date and will be powerful in cross-correlation with other tracers of large-scale structure. We calculate the power spectrum of the lensing potential for each estimator, and we report the value of the MV power spectrum between 100 2 Sequestration R&D Program. The funding is managed by National Energy Technology Laboratory.; Portions of this work were performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and by Los Alamos National Laboratory under Contract DE-AC52-06NA25396. NR 160 TC 15 Z9 15 U1 5 U2 33 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 1750-5836 EI 1878-0148 J9 INT J GREENH GAS CON JI Int. J. Greenh. Gas Control PD SEP PY 2015 VL 40 SI SI BP 292 EP 311 DI 10.1016/j.ijggc.2015.06.014 PG 20 WC GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Energy & Fuels; Engineering, Environmental SC Science & Technology - Other Topics; Energy & Fuels; Engineering GA CR8BW UT WOS:000361577100012 ER PT J AU Macdonald, R Sarkar, D Amer, BR Clubb, RT AF Macdonald, Ramsay Sarkar, Dibyendu Amer, Brendan R. Clubb, Robert T. TI Solution structure of the PhoP DNA-binding domain from Mycobacterium tuberculosis SO JOURNAL OF BIOMOLECULAR NMR LA English DT Article ID RESPONSE REGULATOR PHOP; NMR STRUCTURE DETERMINATION; CHEMICAL-SHIFTS; VIRULENCE C1 [Macdonald, Ramsay; Amer, Brendan R.; Clubb, Robert T.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Macdonald, Ramsay; Amer, Brendan R.] Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. [Clubb, Robert T.] Univ Calif Los Angeles, Inst Mol Biol, Los Angeles, CA 90095 USA. [Sarkar, Dibyendu] CSIR, Inst Microbial Technol, Chandigarh 160036, India. RP Clubb, RT (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, 602 Boyer Hall, Los Angeles, CA 90095 USA. EM rclubb@mbi.ucla.edu FU National Institutes of Health [AI52217]; Cellular and Molecular Biology Training Grant (Ruth L. Kirschstein National Research Service Award) [GM007185]; Council of Scientific and Industrial Research (CSIR), Government of India; University of California-Los Angeles, Molecular Biology Institute; US. Department of Energy Office of Science, Office of Biological and Environmental Research program [DE-FC02-02ER63421] FX We would like to thank Albert H. Chan and Megan Sjodt for guidance throughout the structure determination process. We would like to thank Dr. Robert Peterson for assistance with NMR experiments. This work was supported by the National Institutes of Health grant AI52217 to RTC. R. M. was supported by a Cellular and Molecular Biology Training Grant (Ruth L. Kirschstein National Research Service Award GM007185). D. S. was supported by Raman Research Fellowship from the Council of Scientific and Industrial Research (CSIR), Government of India. B. R. A. was supported by a Whitcome Predoctoral Training Grant, University of California-Los Angeles, Molecular Biology Institute. This material is based upon work supported by the US. Department of Energy Office of Science, Office of Biological and Environmental Research program under Award Number DE-FC02-02ER63421. NR 29 TC 1 Z9 1 U1 0 U2 5 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 SEP PY 2015 VL 63 IS 1 BP 111 EP 117 DI 10.1007/s10858-015-9965-0 PG 7 WC Biochemistry & Molecular Biology; Spectroscopy SC Biochemistry & Molecular Biology; Spectroscopy GA CR8OD UT WOS:000361612700011 PM 26209027 ER PT J AU Ahn, S Dong, C Zhu, WD Kim, BJ Hwang, YH Ren, F Pearton, SJ Yang, G Kim, J Patrick, E Tracy, B Smith, DJ Kravchenko, II AF Ahn, Shihyun Dong, Chen Zhu, Weidi Kim, Byung-Jae Hwang, Ya-Hsi Ren, Fan Pearton, Stephen J. Yang, Gwangseok Kim, Jihyun Patrick, Erin Tracy, Brian Smith, David J. Kravchenko, Ivan I. TI Effect of proton irradiation energy on AlGaN/GaN metal-oxide semiconductor high electron mobility transistors SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B LA English DT Article ID FIELD-EFFECT TRANSISTORS; RF PERFORMANCE; HEMTS; DIODES; MGO; DC AB The effects of proton irradiation energy on dc characteristics of AlGaN/GaN metal-oxide semiconductor high electron mobility transistors (MOSHEMTs) using Al2O3 as the gate dielectric were studied. Al2O3/AlGaN/GaN MOSHEMTs were irradiated with a fixed proton dose of 5 x 10(15) cm(-2) at different energies of 5, 10, or 15 MeV. More degradation of the device dc characteristics was observed for lower irradiation energy due to the larger amount of nonionizing energy loss in the active region of the MOSHEMTs under these conditions. The reductions in saturation current were 95.3%, 68.3%, and 59.8% and reductions in maximum transconductance were 88%, 54.4%, and 40.7% after 5, 10, and 15MeV proton irradiation, respectively. Both forward and reverse gate leakage current were reduced more than one order of magnitude after irradiation. The carrier removal rates for the irradiation energies employed in this study were in the range of 127-289 cm(-1). These are similar to the values reported for conventional metal-gate high-electron mobility transistors under the same conditions and show that the gate dielectric does not affect the response to proton irradiation for these energies. (C) 2015 American Vacuum Society. C1 [Ahn, Shihyun; Dong, Chen; Zhu, Weidi; Kim, Byung-Jae; Hwang, Ya-Hsi; Ren, Fan] Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. [Pearton, Stephen J.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA. [Yang, Gwangseok; Kim, Jihyun] Korea Univ, Dept Chem & Biol Engn, Seoul 136713, South Korea. [Patrick, Erin] Univ Florida, Dept Elect & Comp Engn, Gainesville, FL 32611 USA. [Tracy, Brian; Smith, David J.] Arizona State Univ, Dept Phys, Tempe, AZ 85287 USA. [Kravchenko, Ivan I.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA. RP Ahn, S (reprint author), Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA. EM fren@che.ufl.edu RI Kravchenko, Ivan/K-3022-2015; Patrick, Erin/F-2948-2017 OI Kravchenko, Ivan/0000-0003-4999-5822; FU U.S. DOD HDTRA [1-11-1-0020]; NSF [ECCS-1445720] FX The work performed at UF was supported by an U.S. DOD HDTRA Grant No. 1-11-1-0020 monitored by James Reed and a NSF Grant No. ECCS-1445720 monitored by Mahmoud Fallahi. A portion of this research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. NR 21 TC 2 Z9 2 U1 2 U2 12 PU A V S AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 1071-1023 J9 J VAC SCI TECHNOL B JI J. Vac. Sci. Technol. B PD SEP PY 2015 VL 33 IS 5 AR 051208 DI 10.1116/1.4928730 PG 6 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Physics, Applied SC Engineering; Science & Technology - Other Topics; Physics GA CS1NN UT WOS:000361833200012 ER PT J AU Hershcovitch, A Blaskiewicz, M Brennan, JM Fischer, W Liaw, CJ Meng, WZ Todd, R Custer, A Dingus, A Erickson, M Jamshidi, N Poole, HJ AF Hershcovitch, Ady Blaskiewicz, Michael Brennan, Joesph Michael Fischer, Wolfram Liaw, Chong-Jer Meng, Wuzhang Todd, Robert Custer, Art Dingus, Aaron Erickson, Mark Jamshidi, Nader Poole, Henry Joe TI Novel techniques and devices for in-situ film coatings of long, small diameter tubes or elliptical and other surface contours SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B LA English DT Article ID THIN-FILMS; ION-SOURCE; DEPOSITION; VACUUM; NITRIDE AB Devices and techniques that can, via physical vapor deposition, coat various surface contours or very long small aperture pipes, are described. Recently, a magnetron mole was developed in order to in-situ coat accelerator tube sections of the Brookhaven National Lab relativistic heavy ion collider that have 7.1 cm diameter with access points that are 500 m apart, for copper coat the accelerator vacuum tube in order to alleviate the problems of unacceptable ohmic heating and of electron clouds. A magnetron with a 50 cm long cathode was designed fabricated and successfully operated to copper coat a whole assembly containing a full-size, stainless steel, cold bore, of the accelerator magnet tubing connected to two types bellows, to which two additional pipes made of accelerator tubing were connected. The magnetron is mounted on a carriage with spring loaded wheels that successfully crossed bellows and adjusted for variations in vacuum tube diameter, while keeping the magnetron centered. Electrical power and cooling water were fed through a cable bundle. The umbilical cabling system, which is enclosed in a flexible braided metal sleeve, is driven by a motorized spool. To increase cathode lifetime, movable magnet package was developed, and thickest possible cathode was made, with a rather challenging target to substrate distance of less than 1.5 cm. Optimized process to ensure excellent adhesion was developed. Coating thickness of 10 mu m Cu passed all industrial tests and even exceeded maximum capability of a 12 kg pull test fixture. Room temperature radio frequency (RF) resistivity measurement indicated that 10 mu m Cu coated stainless steel accelerator tube has conductivity close to copper tubing. Work is in progress to repeat the RF resistivity measurement at cryogenic temperatures. Over 20 years ago, a device using multiaxis robotic manipulators controlling separate robotic assemblies resulted in nine-axes of motion combined with conformal shape of the cathodes that can adapt to various curved surface contours was developed and successfully used for depositing optical coating on aircraft canopies. The techniques can be utilized for in situ coating of elliptical and other surface contour RF cavities and long beam pipes with thick superconducting films. Plans are to incorporate ion assisted deposition in those techniques for attaining dense, adherent and defect free coatings. (C) 2015 American Vacuum Society. C1 [Hershcovitch, Ady; Blaskiewicz, Michael; Brennan, Joesph Michael; Fischer, Wolfram; Liaw, Chong-Jer; Meng, Wuzhang; Todd, Robert] Brookhaven Natl Lab, Upton, NY 11973 USA. [Custer, Art; Dingus, Aaron; Erickson, Mark; Jamshidi, Nader; Poole, Henry Joe] PVI, Oxnard, CA 93031 USA. RP Hershcovitch, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM hershcovitch@bnl.gov FU U.S. Department of Energy [DE-AC02-98CH1-886] FX Work supported under Contract No. DE-AC02-98CH1-886 with the U.S. Department of Energy. One of us (A.H.) gratefully acknowledges Mauro Taborelli for his advice and members of Mauro's group at CERN for performing SEY measurements. Notice: This manuscript has been authored by Brookhaven Science Associates, LLC, under Contract No. DE-AC02-98CH1-886 with the U.S. Department of Energy. NR 40 TC 0 Z9 0 U1 3 U2 11 PU A V S AMER INST PHYSICS PI MELVILLE PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA SN 1071-1023 J9 J VAC SCI TECHNOL B JI J. Vac. Sci. Technol. B PD SEP PY 2015 VL 33 IS 5 AR 052601 DI 10.1116/1.4927373 PG 12 WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology; Physics, Applied SC Engineering; Science & Technology - Other Topics; Physics GA CS1NN UT WOS:000361833200050 ER PT J AU Fowler, APG Zierenberg, RA Schiffman, P Marks, N Frioleifsson, GO AF Fowler, Andrew P. G. Zierenberg, Robert A. Schiffman, Peter Marks, Naomi Frioleifsson, Guomundur Omar TI Evolution of fluid-rock interaction in the Reykjanes geothermal system, Iceland: Evidence from Iceland Deep Drilling Project core RN-17B SO JOURNAL OF VOLCANOLOGY AND GEOTHERMAL RESEARCH LA English DT Article DE Iceland; Geothermal; Reykjanes; Hydrothermal alteration; Epidote; RN-17B Drill Core ID SEA-FLOOR METAMORPHISM; UPPER OCEANIC-CRUST; MID-ATLANTIC RIDGE; HYDROTHERMAL FLUIDS; MIDOCEAN RIDGES; STABLE-ISOTOPE; MASS-TRANSFER; HOLE 504B; EPIDOTE; CONSTRAINTS AB We describe the lithology and present spatially resolved geochemical analyses of samples from the hydrothermally altered Iceland Deep Drilling Project (IDDP) drill core RN-17B. The 9.3 m long RN-17B core was collected from the seawater-dominated Reykjanes geothermal system, located on the Reykjanes Peninsula, Iceland. The nature of fluids and the location of the Reykjanes geothermal system make it a useful analog for seafloor hydrothermal processes, although there are important differences. The recovery of drill core from the Reykjanes geothermal system, as opposed to drill cuttings, has provided the opportunity to investigate evolving geothermal conditions by utilizing in-situ geochemical techniques in the context of observed paragenetic and spatial relationships of alteration minerals. The RN-17B core was returned from a vertical depth of similar to 2560 m and an in-situ temperature of similar to 345 degrees C. The primary lithologies are basaltic in composition and include hyaloclastite breccia, fine-grained volcanic sandstone, lithic breccia, and crystalline basalt. Primary igneous phases have been entirely pseudomorphed by calcic plagioclase + magnesium hornblende + chlorite + titanite + albitized plagioclase + vein epidote and sulfides. Despite the extensive hydrothermal metasomatism, original textures including hyaloclastite glass shards, lithic clasts, chilled margins, and shell-fragment molds are superbly preserved. Multi-collector LA-ICP-MS strontium isotope ratio (Sr-87/Sr-86) measurements of vein epidote from the core are consistent with seawater as the dominant recharge fluid. Epidote-hosted fluid inclusion homogenization temperature and freezing point depression measurements suggest that the RN-17B core records cooling through the two-phase boundary for seawater over time to current in-situ measured temperatures. Electron microprobe analyses of hydrothermal hornblende and hydrothermal plagioclase confirm that while alteration is of amphibolite-grade, it is in disequilibrium and the extent of alteration is dependent upon protolith type and water/rock ratio. Alteration in the RN-17B core bares many similarities to that of Type II basalts observed in Mid-Atlantic Ridge samples. (C) 2015 Elsevier B.V. All rights reserved. C1 [Fowler, Andrew P. G.; Zierenberg, Robert A.; Schiffman, Peter] Univ Calif Davis, Dept Earth & Planetary Sci, Davis, CA 95616 USA. [Marks, Naomi] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Frioleifsson, Guomundur Omar] HS Orka, Hf Reykjanesbaer, Iceland. RP Fowler, APG (reprint author), Univ Calif Davis, Dept Geol, Davis, CA 95616 USA. EM apfowler@ucdavis.edu RI Zierenberg, Robert/F-9329-2012; OI Zierenberg, Robert/0000-0001-9384-7355; Fowler, Andrew/0000-0001-8908-3495; Marks, Naomi/0000-0002-4737-9877 FU NSF's Continental Dynamics Program; National Science Foundation [EAR 0507518] FX RN-17B was recovered at considerable expense, thanks in large part to funding from NSF's Continental Dynamics Program. The research described herein was supported by the National Science Foundation grant EAR 0507518. Samples for this study were provided by IDDP. I would like to thank Qin-Zhu Yin and Josh Wimpeny for coordinating access to the LA-MC-ICP-MS facility at UC Davis. I would also like to thank HS Orka for their hospitality and for providing access to drill core samples at the Reykjanes geothermal field. NR 81 TC 5 Z9 5 U1 2 U2 20 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0377-0273 EI 1872-6097 J9 J VOLCANOL GEOTH RES JI J. Volcanol. Geotherm. Res. PD SEP 1 PY 2015 VL 302 BP 47 EP 63 DI 10.1016/j.jvolgeores.2015.06.009 PG 17 WC Geosciences, Multidisciplinary SC Geology GA CR8CP UT WOS:000361579000005 ER PT J AU Caselli, N Intonti, F La China, F Riboli, F Gerardino, A Bao, W Bargioni, AW Li, LH Linfield, EH Pagliano, F Fiore, A Gurioli, M AF Caselli, Niccolo Intonti, Francesca La China, Federico Riboli, Francesco Gerardino, Annamaria Bao, Wei Bargioni, Alexander Weber Li, Lianhe Linfield, Edmund H. Pagliano, Francesco Fiore, Andrea Gurioli, Massimo TI Ultra-subwavelength phase-sensitive Fano-imaging of localized photonic modes SO LIGHT-SCIENCE & APPLICATIONS LA English DT Article DE nanocavity; nanophotonics; near-field; phase retrieval; resonant-scattering ID SINGLE QUANTUM-DOT; CAVITY; NANOCAVITIES; RESONANCES; SCATTERING; SYSTEMS; LIGHT AB Photonic and plasmonic devices rely on nanoscale control of the local density of optical states (LDOS) in dielectric and metallic environments. The tremendous progress in designing and tailoring the electric LDOS of nano-resonators requires an investigation tool that is able to access the detailed features of the optical localized resonant modes with deep-subwavelength spatial resolution. This scenario has motivated the development of different nanoscale imaging techniques. Here, we prove that a technique involving the combination of scanning near-field optical microscopy with resonant scattering spectroscopy enables imaging the electric LDOS in nano-resonators with outstanding spatial resolution (lambda/19) by means of a pure optical method based on light scattering. Using this technique, we investigate the properties of photonic crystal nanocavities, demonstrating that the resonant modes appear as characteristic Fano line shapes, which arise from interference. Therefore, by monitoring the spatial variation of the Fano line shape, we locally measure the phase modulation of the resonant modes without the need of external heterodyne detection. This novel, deep-subwavelength imaging method allows us to access both the intensity and the phase modulation of localized electric fields. Finally, this technique could be implemented on any type of platform, being particularly appealing for those based on non-optically active material, such as silicon, glass, polymers, or metals. C1 [Caselli, Niccolo; Intonti, Francesca; La China, Federico; Gurioli, Massimo] European Lab Nonlinear Spect, I-50019 Sesto Fiorentino, FI, Italy. [Caselli, Niccolo; Intonti, Francesca; La China, Federico; Gurioli, Massimo] Univ Florence, Dept Phys, I-50019 Sesto Fiorentino, FI, Italy. [Riboli, Francesco] Univ Trento, Dept Phys, I-38123 Povo, TN, Italy. [Gerardino, Annamaria] CNR, Inst Photon & Nanotechnol, I-00156 Rome, Italy. [Bao, Wei; Bargioni, Alexander Weber] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Li, Lianhe; Linfield, Edmund H.] Univ Leeds, Sch Elect & Elect Engn, Leeds LS2 9JT, W Yorkshire, England. [Pagliano, Francesco; Fiore, Andrea] Eindhoven Univ Technol, COBRA Res Inst, NL-5600 MB Eindhoven, Netherlands. RP Caselli, N (reprint author), European Lab Nonlinear Spect, Via Nello Carrara 1, I-50019 Sesto Fiorentino, FI, Italy. EM caselli@lens.unifi.it RI Gerardino, Annamaria/C-8403-2012; Foundry, Molecular/G-9968-2014; OI Gerardino, Annamaria/0000-0003-1869-1092; Intonti, Francesca/0000-0002-8507-3342 FU FET project [FP7 618025 CARTOON]; Netherlands Organization for Scientific Research (NWO) FX This work was supported by the FET project FP7 618025 CARTOON and is part of the research program of the Foundation for Fundamental Research on Matter (FOM), which is financially supported by the Netherlands Organization for Scientific Research (NWO). NR 38 TC 8 Z9 8 U1 6 U2 37 PU CHINESE ACAD SCIENCES, CHANGCHUN INST OPTICS FINE MECHANICS AND PHYSICS PI CHANGCHUN PA 3888, DONGNANHU ROAD, CHANGCHUN, 130033, PEOPLES R CHINA SN 2047-7538 J9 LIGHT-SCI APPL JI Light-Sci. Appl. PD SEP PY 2015 VL 4 AR e326 DI 10.1038/lsa.2015.99 PG 8 WC Optics SC Optics GA CS1EQ UT WOS:000361805800002 ER PT J AU Lin, PP Mi, L Moriok, AH Yoshino, MM Konishi, S Xu, SC Papanek, BA Riley, LA Guss, AM Liao, JC AF Lin, Paul P. Mi, Luo Moriok, Amy H. Yoshino, Mould M. Konishi, Sawako Xu, Sharon C. Papanek, Beth A. Riley, Lauren A. Guss, Adam M. Liao, James C. TI Consolidated bioprocessing of cellulose to isobutanol using Clostridium thermocellum SO METABOLIC ENGINEERING LA English DT Article DE Biofuel; Consolidated bioprocessing; Clostridium thermocellum; Butanol ID ESCHERICHIA-COLI; HIGHER ALCOHOLS; FERMENTATION; PLASMID; GROWTH; CARBON; EXPRESSION; BIOFUELS; SYSTEM; GENOME AB Consolidated bioprocessing (CBP) has the potential to reduce bioluel or biochemical production costs by processing cellulose hydrolysis and fermentation simultaneously without the addition of pre manufactured cellulases. In particular, Clostridium thertnocellum is a promising thermophilic CBP host because of its high cellulose decomposition rate. Here we report the engineering of C. thermocellum to produce isobutanol. Metabolic engineering for isobutanol production in C thermocellurn is hampered by enzyme toxicity during cloning, time consuming pathway engineering procedures, and slow turnaround in production tests. In this work, we first cloned essential isobutanol pathway genes under different promoters to create various plasmid constructs in Escherichiu coli. Then, these constructs were transformed and tested in C. thermocellurn. Among these engineered strains, the best isobutanol producer was selected and the production conditions were optimized. We confirmed the expression of the overexpressed genes by their mRNA quantities. We also determined that both the native ketoisovalerate oxidoreductase (KOR) and the heterologous ketoisovalerate decarboxylase (MVO) expressed were responsible for isobutanol production. We further found that the plasmid was integrated into the chromosome by single crossover. The resulting strain was stable without antibiotic selection pressure. This strain produced 5.4 g/L of isobutanol horn cellulose in minimal medium at 50 C within 75 h, Coffesponding to 41% of theoretical yield. (C) 2015 International Metabolic Engineering Society. Published by Elsevier Inc. All rights reserved. C1 [Lin, Paul P.; Mi, Luo; Moriok, Amy H.; Yoshino, Mould M.; Konishi, Sawako; Xu, Sharon C.; Liao, James C.] Univ Calif Los Angeles, Dept Chem & Biomol Engn, Los Angeles, CA 90095 USA. [Liao, James C.] Univ Calif Los Angeles, DOE, Inst Genom & Prote, Los Angeles, CA 90024 USA. [Papanek, Beth A.; Riley, Lauren A.; Guss, Adam M.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Papanek, Beth A.; Guss, Adam M.] Univ Tennessee, Bredesen Ctr Interdisciplinary Res & Grad Educ, Knoxville, TN 37996 USA. [Riley, Lauren A.; Guss, Adam M.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Liao, JC (reprint author), Univ Calif Los Angeles, Dept Chem & Biomol Engn, 5531 Boelter Hall,420 Westwood Plaza, Los Angeles, CA 90095 USA. EM liaoj@seas.ucla.edu RI Guss, Adam/A-6204-2011 OI Guss, Adam/0000-0001-5823-5329 FU DOE BioEnergy Science Center (BESC); National Science Foundation [0963183]; American Recovery and Reinvestment Act of (ARRA) FX This research was supported by the DOE BioEnergy Science Center (BESC). This material is based upon research performed in a renovated collaborator by the National Science Foundation under Grant no. 0963183, which is an award funded under the American Recovery and Reinvestment Act of 2009 (ARRA). We thank Katherine Chou and Pinching Maness for providing the C. thermocellum DSM1313 Delta hpt strain. We thank Dan Olson and Evert Holwerda for the scientific discussion. We thank Jennifer L. Takasumi, Annabel Lee, Joseph G. Leong and Mickeala Tu for their technical assistance. NR 28 TC 17 Z9 17 U1 7 U2 38 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 1096-7176 EI 1096-7184 J9 METAB ENG JI Metab. Eng. PD SEP PY 2015 VL 31 BP 44 EP 52 DI 10.1016/j.ymben.2015.07.001 PG 9 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA CS0EQ UT WOS:000361731100005 PM 26170002 ER PT J AU Sun, YG AF Sun, Yugang TI Interfaced heterogeneous nanodimers SO NATIONAL SCIENCE REVIEW LA English DT Review DE nanoparticles; nanodimers; hybrid nanostructure; heterogeneous nucleation; growth ID COLLOIDAL SEMICONDUCTOR NANORODS; OXIDE HETERODIMER NANOCRYSTALS; OXYGEN REDUCTION REACTION; ONE-STEP SYNTHESIS; HYBRID NANOPARTICLES; SELECTIVE GROWTH; SEEDED GROWTH; SILVER NANOPARTICLES; METAL TIPS; MINIEMULSION POLYMERIZATION AB Dimerization of different nanocomponents in single nanoparticles becomes interesting due to not only inheritance of properties of both components but also generation of new properties associated with strong coupling of the two components. As a class of emerging nanomaterials, interfaced heterogeneous nanodimers (IHNDs) are attracting more attentions in the field of materials research, in particular, nanoscience and nanotechnology. This review provides a timely and comprehensive overview on the general principles for the synthesis of IHNDs and typical examples of IHNDs made of various compositional combinations. The current challenges related to the synthesis and characterization of IHNDs are summarized at the end of the review and future research directions are also discussed. C1 Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. RP Sun, YG (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM ygsun@anl.gov RI Sun, Yugang /A-3683-2010 OI Sun, Yugang /0000-0001-6351-6977 FU Center for Nanoscale Materials, a US Department of Energy Office of Science User Facility [DE-AC02-06CH11357] FX This work was performed at the Center for Nanoscale Materials, a US Department of Energy Office of Science User Facility under Contract No. DE-AC02-06CH11357. NR 102 TC 10 Z9 10 U1 8 U2 42 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 2095-5138 EI 2053-714X J9 NATL SCI REV JI Natl. Sci. Rev. PD SEP PY 2015 VL 2 IS 3 BP 329 EP 348 DI 10.1093/nsr/nwv037 PG 20 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA CS0QR UT WOS:000361767800017 ER PT J AU Kucerka, N Heberle, FA Pan, JJ Katsaras, J AF Kucerka, Norbert Heberle, Frederick A. Pan, Jianjun Katsaras, John TI Structural Significance of Lipid Diversity as Studied by Small Angle Neutron and X-ray Scattering SO MEMBRANES LA English DT Review DE lipidome; bilayer; structure; X-ray scattering; neutron scattering; lipid area ID BILAYER STRUCTURE DETERMINATION; MOLECULAR-DYNAMICS SIMULATIONS; ATOMIC-FORCE MICROSCOPY; ACYL CHAIN-LENGTH; GEL PHASE; UNSATURATED PHOSPHATIDYLCHOLINES; BIOMOLECULAR SIMULATIONS; MEMBRANE-PROTEINS; LECITHIN BILAYERS; OUTER-MEMBRANE AB We review recent developments in the rapidly growing field of membrane biophysics, with a focus on the structural properties of single lipid bilayers determined by different scattering techniques, namely neutron and X-ray scattering. The need for accurate lipid structural properties is emphasized by the sometimes conflicting results found in the literature, even in the case of the most studied lipid bilayers. Increasingly, accurate and detailed structural models require more experimental data, such as those from contrast varied neutron scattering and X-ray scattering experiments that are jointly refined with molecular dynamics simulations. This experimental and computational approach produces robust bilayer structural parameters that enable insights, for example, into the interplay between collective membrane properties and its components (e.g., hydrocarbon chain length and unsaturation, and lipid headgroup composition). From model studies such as these, one is better able to appreciate how a real biological membrane can be tuned by balancing the contributions from the lipid's different moieties (e.g., acyl chains, headgroups, backbones, etc.). C1 [Kucerka, Norbert] Joint Inst Nucl Res, Frank Lab Neutron Phys, Dubna 141980, Moscow Region, Russia. [Kucerka, Norbert] Comenius Univ, Fac Pharm, Dept Phys Chem Drugs, Bratislava 83232, Slovakia. [Heberle, Frederick A.; Katsaras, John] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA. [Heberle, Frederick A.; Katsaras, John] Oak Ridge Natl Lab, Joint Inst Neutron Sci, Oak Ridge, TN 37831 USA. [Pan, Jianjun] Univ S Florida, Dept Phys, Tampa, FL 33620 USA. [Katsaras, John] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA. RP Kucerka, N (reprint author), Joint Inst Nucl Res, Frank Lab Neutron Phys, Dubna 141980, Moscow Region, Russia. EM kucerka@nf.jinr.ru; heberlefa@ornl.gov; panj@usf.edu; katsarasj@ornl.gov OI Katsaras, John/0000-0002-8937-4177 NR 90 TC 5 Z9 5 U1 3 U2 22 PU MDPI AG PI BASEL PA POSTFACH, CH-4005 BASEL, SWITZERLAND SN 2077-0375 J9 MEMBRANES JI Membranes PD SEP PY 2015 VL 5 IS 3 BP 454 EP 472 DI 10.3390/membranes5030454 PG 19 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA CS0OY UT WOS:000361762600009 PM 26402708 ER PT J AU Kipp, D Mok, J Strzalka, J Darling, SB Ganesan, V Verduzco, R AF Kipp, Dylan Mok, Jorge Strzalka, Joseph Darling, Seth B. Ganesan, Venkat Verduzco, Rafael TI Rational Design of Thermally Stable, Bicontinuous Donor/Acceptor Morphologies with Conjugated Block Copolymer Additives SO ACS MACRO LETTERS LA English DT Article ID HETEROJUNCTION SOLAR-CELLS; ORGANIC PHOTOVOLTAICS; POLYMERIC MICROEMULSIONS; DIBLOCK COPOLYMER; PHASE-SEPARATION; COMPATIBILIZERS; BLENDS; PERFORMANCE; EFFICIENCY AB The bicontinuous microemulsion (B mu E) phase is an equilibrium morphology characterized by cocontinuous domains, high interfacial areas, and nanoscale domain dimensions. These characteristics make the B mu E potentially suitable for use in organic photovoltaic applications. Here, we use a combination of simulations and experiments to investigate the equilibrium morphologies formed by a ternary blend of conjugated polymer, all-conjugated diblock copolymer, and fullerene derivative PCBM. Using coarse-grained simulations, we identify the blend compositions that are most likely to result in donor/acceptor morphologies resembling the B mu E. Experimentally, we probe these compositions through transmission electron microscopy and grazing-incidence X-ray scattering measurements. We demonstrate that all-conjugated block copolymer additives can be used to produce thermally stable, cocontinuous donor/acceptor morphologies at higher additive contents and longer annealing times than previously reported. These results demonstrate that conjugated BCP compatibilizers can be used as a means to achieve equilibrium, cocontinuous morphologies in donor/acceptor blends. C1 [Kipp, Dylan; Ganesan, Venkat] Univ Texas Austin, Dept Chem Engn, Austin, TX 78712 USA. [Mok, Jorge; Verduzco, Rafael] Rice Univ, Dept Chem & Biomol Engn, Houston, TX 77005 USA. [Verduzco, Rafael] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. [Strzalka, Joseph] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA. [Darling, Seth B.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Darling, Seth B.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. RP Verduzco, R (reprint author), Rice Univ, Dept Chem & Biomol Engn, Houston, TX 77005 USA. EM rafaelv@rice.edu FU Robert A. Welch Foundation [F1599]; National Science Foundation [CBET-1264583, NSF-1264703]; U.S. Army Research Office [W911NF-13-1-0396]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences in the Institute for Molecular Engineering; Center for Nanoscale Materials; Advanced Photon Source at Argonne National Laboratory [DE-AC02-06CH11357] FX We acknowledge Prof. Chris Ellison for useful discussions. This work was supported in part by grants from the Robert A. Welch Foundation (Grant F1599), the National Science Foundation (CBET-1264583 and NSF-1264703), and the U.S. Army Research Office (W911NF-13-1-0396). The authors acknowledge the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing computing resources that have contributed to the research results reported within this paper. This work was supported in part by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences in the Institute for Molecular Engineering, the Center for Nanoscale Materials, and the Advanced Photon Source at Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 27 TC 14 Z9 14 U1 10 U2 53 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 SEP PY 2015 VL 4 IS 9 BP 867 EP 871 DI 10.1021/acsmacrolett.5b00413 PG 5 WC Polymer Science SC Polymer Science GA CR5ZX UT WOS:000361424000002 ER PT J AU Hentschel, M Ferry, VE Alivisatos, AP AF Hentschel, Mario Ferry, Vivian E. Alivisatos, A. Paul TI Optical Rotation Reversal in the Optical Response of Chiral Plasmonic Nanosystems: The Role of Plasmon Hybridization SO ACS PHOTONICS LA English DT Article DE surface plasmons; circular dichrosim; chirality; plasmon hybridization ID CIRCULAR-DICHROISM; NANOPARTICLE ASSEMBLIES; PHOTONIC METAMATERIAL; SILVER NANOPARTICLES; NANOSTRUCTURES; GOLD; SPECTRA; FIELDS; ARRAYS; MODEL AB Chirality is an important molecular property for structural analysis. Similarly, it has been shown that plasmonic chiral systems exhibit strong circular dichroism (CD) responses that can be used to determine the relative positions of their constituent plasmonic elements. Here we show that the sign of the circular dichroism spectrum in a plasmonic system can be controllably changed through small geometric perturbations that change the energetic ordering of the hybridized modes. This mechanism is distinct from geometrical changes that explicitly change the handedness of the system. In a simple system composed of two stacked L-shaped resonators we observe a reversal of the optical rotation spectral signature for small relative shifts, and we show through electromagnetic modeling and experiments on lithographically patterned samples that this is due to a rearrangement of the relative energies between modes. The plasmonic system allows for geometric perturbation along controlled directions and therefore offers more control than corresponding molecular examples. Interestingly, this strong sensitivity in the optical response encodes more spatial information into the optical spectrum, emphasizing the importance of chiral plasmonic assemblies for structural investigations on the nanoscale. C1 [Hentschel, Mario; Alivisatos, A. Paul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Ferry, Vivian E.] Univ Minnesota Twin Cities, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Dept Mat Sci, Berkeley, CA 94720 USA. [Alivisatos, A. Paul] Univ Calif Berkeley, Kavli Energy NanoSci Inst, Berkeley, CA 94720 USA. RP Alivisatos, AP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM alivis@berkeley.edu RI Hentschel, Mario/N-2093-2015; Alivisatos , Paul /N-8863-2015 OI Alivisatos , Paul /0000-0001-6895-9048 FU Alexander von Humboldt Foundation through a Feodor Lynen Research Fellowship; National Science Foundation [DMR-1344290] FX M.H. gratefully acknowledges financial support by the Alexander von Humboldt Foundation through a Feodor Lynen Research Fellowship. This material is based upon work supported by the National Science Foundation under Grant DMR-1344290. The authors acknowledge the Marvell Nanofabrication Laboratory for the use of their facilities and the group of Xiang Zhang for the use of their FTIR spectrometer. NR 45 TC 5 Z9 5 U1 20 U2 74 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2330-4022 J9 ACS PHOTONICS JI ACS Photonics PD SEP PY 2015 VL 2 IS 9 BP 1253 EP 1259 DI 10.1021/acsphotonics.5b00354 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics; Physics, Applied; Physics, Condensed Matter SC Science & Technology - Other Topics; Materials Science; Optics; Physics GA CR7CH UT WOS:000361505000005 ER PT J AU Lei, DY Appavoo, K Ligmajer, F Sonnefraud, Y Haglund, RF Maier, SA AF Lei, Dang Yuan Appavoo, Kannatassen Ligmajer, Filip Sonnefraud, Yannick Haglund, Richard F., Jr. Maier, Stefan A. TI Optically-Triggered Nanoscale Memory Effect in a Hybrid Plasmonic-Phase Changing Nanostructure SO ACS PHOTONICS LA English DT Article DE surface plasmons; metal nanoparticles; vanadium dioxides; plasmonic memory effect; phase transformation ID VANADIUM DIOXIDE; RESONANCE SPECTROSCOPY; INSULATOR-TRANSITION; VO2; METAMATERIALS; INTERFEROMETERS; SEMICONDUCTOR; NANOPARTICLES; ENHANCEMENT; MODULATION AB Nanoscale devices, such as all-optical modulators and electro-optical transducers, can be implemented in heterostructures that integrate plasmonic nanostructures with functional active materials. Here we demonstrate all-optical control of a nanoscale memory effect in such a heterostructure by coupling the localized surface plasmon resonance (LSPR) of gold nanodisk arrays to a phase-changing material (PCM), vanadium dioxide (VO2). By latching the VO2 in a distinct correlated metallic state during the insulator-to-metal transition (IMT), while concurrently exciting the hybrid nanostructure with one or more ultraviolet optical pulses, the entire phase space of this correlated state can be accessed optically to modulate the plasmon response. We find that the LSPR modulation depends strongly but linearly on the initial latched state, suggesting that the memory effect encoded in the plasmon resonance wavelength is linked to the strongly correlated electron states of the VO2. The continuous, linear variation of the electronic and optical properties of these model heterostructures opens the way to multiple design strategies for hybrid devices with novel optoelectronic functionalities, which can be controlled by an applied electric or optical field, strain, injected charge, or temperature. C1 [Lei, Dang Yuan; Ligmajer, Filip] Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China. [Appavoo, Kannatassen; Haglund, Richard F., Jr.] Vanderbilt Univ, Interdisciplinary Mat Sci Program, Nashville, TN 37235 USA. [Appavoo, Kannatassen] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Ligmajer, Filip] Brno Univ Technol, Cent European Inst Technol, Brno 61669, Czech Republic. [Sonnefraud, Yannick] CNRS, Inst Neel, UPR2940, F-38042 Grenoble 9, France. [Haglund, Richard F., Jr.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Maier, Stefan A.] Univ London Imperial Coll Sci Technol & Med, Dept Phys, London SW7 2AZ, England. RP Lei, DY (reprint author), Hong Kong Polytech Univ, Dept Appl Phys, Hong Kong, Hong Kong, Peoples R China. EM dylei@polyu.edu.hk RI Lei, Dangyuan/B-9812-2011; Ligmajer, Filip/J-3881-2014 OI Lei, Dangyuan/0000-0002-8963-0193; Ligmajer, Filip/0000-0003-0346-4110 FU Hong Kong Polytechnic University (1-ZVCG); United Kingdom Engineering and Physical Sciences Research Council; Leverhulme Trust Foundation; National Science Foundation [ECE-0801980, ARI-R2 DMR-0963361]; European Regional Development Fund (CEITEC) [CZ.1.05/1.1.00/02.0068] FX D.Y.L. acknowledges support from the Hong Kong Polytechnic University (1-ZVCG). Y.S. and S.A.M. acknowledge support from the United Kingdom Engineering and Physical Sciences Research Council and the Leverhulme Trust Foundation. K.A. and R.F.H. acknowledge support from the National Science Foundation (ECE-0801980); sample nanofabrication and characterization at Vanderbilt University used facilities renovated and upgraded with support from the National Science Foundation (ARI-R2 DMR-0963361). F.L. acknowledges support from the European Regional Development Fund (CEITEC, CZ.1.05/1.1.00/02.0068). NR 56 TC 14 Z9 15 U1 18 U2 81 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2330-4022 J9 ACS PHOTONICS JI ACS Photonics PD SEP PY 2015 VL 2 IS 9 BP 1306 EP 1313 DI 10.1021/acsphotonics.5b00249 PG 8 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics; Physics, Applied; Physics, Condensed Matter SC Science & Technology - Other Topics; Materials Science; Optics; Physics GA CR7CH UT WOS:000361505000013 ER PT J AU Akbarzadeh, A Crosse, JA Danesh, M Qiu, CW Danner, AJ Soukoulis, CM AF Akbarzadeh, Alireza Crosse, J. A. Danesh, Mohammad Qiu, Cheng-Wei Danner, Aaron J. Soukoulis, Costas M. TI Interplay of Optical Force and Ray-Optic Behavior between Luneburg Lenses SO ACS PHOTONICS LA English DT Article DE optical force; geometrical optics; optical manipulation; graded-index media; metamaterials ID RADIATION PRESSURE; MOMENTUM; LIGHT; PARTICLES; BEAM; WAVE AB The method of force tracing is employed to examine the optomechanical interaction between two and four Luneburg lenses. Using a simplified analytical model, as well as a realistic numerical model, the dynamics of elastic and fully inelastic collisions between the lenses under the illumination of collimated beams are studied. It is shown that elastic collisions cause a pair of Luneburg lenses to exhibit oscillatory and translational motion simultaneously. The combination of these two forms of motion can be used to optomechanically manipulate small particles. Additionally, it is addressed how fully inelastic collisions of four Luneburg lenses can help us achieve full transparency as well as isolating space to trap particles. C1 [Akbarzadeh, Alireza; Soukoulis, Costas M.] Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece. [Crosse, J. A.; Danesh, Mohammad; Qiu, Cheng-Wei; Danner, Aaron J.] Natl Univ Singapore, Dept Elect & Comp Engn, Singapore 117576, Singapore. [Danesh, Mohammad] Inst High Performance Comp, Elect & Photon Dept, Singapore 138632, Singapore. [Soukoulis, Costas M.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA. [Soukoulis, Costas M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. RP Akbarzadeh, A (reprint author), Fdn Res & Technol Hellas, Inst Elect Struct & Laser, Iraklion 71110, Crete, Greece. EM alireza.akbarzadeh@iesl.forth.gr RI Soukoulis, Costas/A-5295-2008 FU European Research Council under the ERC [320081]; U.S. Department of Energy (Basic Energy Science, Division of Materials Science and Engineering) [DE-AC02-07CH11358] FX A.A. and C.-W.Q gratefully appreciate the initial fruitful discussions with Professor Juan Jose Saenz. Work at FORTH was supported by the European Research Council under the ERC Advanced Grant No. 320081 (PHOTOMETA). Work at Ames Laboratory was partially supported by the U.S. Department of Energy (Basic Energy Science, Division of Materials Science and Engineering) under Contract No. DE-AC02-07CH11358. NR 30 TC 2 Z9 2 U1 0 U2 10 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2330-4022 J9 ACS PHOTONICS JI ACS Photonics PD SEP PY 2015 VL 2 IS 9 BP 1384 EP 1390 DI 10.1021/acsphotonics.5b00352 PG 7 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Optics; Physics, Applied; Physics, Condensed Matter SC Science & Technology - Other Topics; Materials Science; Optics; Physics GA CR7CH UT WOS:000361505000023 ER PT J AU Foo, GS Van Pelt, AH Krotschel, D Sauk, BF Rogers, AK Jolly, CR Yung, MM Sievers, C AF Foo, Guo Shiou Van Pelt, Adam H. Kroetschel, Daniel Sauk, Benjamin F. Rogers, Allyson K. Jolly, Cayla R. Yung, Matthew M. Sievers, Carsten TI Hydrolysis of Cellobiose over Selective and Stable Sulfonated Activated Carbon Catalysts SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Glucose; Solid acid; Defect sites; Degradation; Fixed bed reactor ID X-RAY-DIFFRACTION; AMORPHOUS-CARBON; CELLULOSE HYDROLYSIS; BEARING SO3H; FUNCTIONAL-GROUPS; ACID-HYDROLYSIS; DEFECT SITES; OH GROUPS; ADSORPTION; SURFACE AB Activated carbon is functionalized by different treatments with sulfuric acid and hot liquid water and used as catalyst for the hydrolysis of cellobiose in a continuously operated fixed bed reactor. Characterization results reveal that the chemically treated materials are more disordered with a lower degree of graphitization, while adsorption isotherms demonstrate that van der Waals forces dominate the interaction between carbohydrates and the surface of catalysts. All catalysts are stable during the hydrolysis of cellobiose under flow conditions. Carbon catalysts with a limited fraction of sulfonic acid groups exhibit moderate cellobiose conversion but a higher and sustained glucose selectivity. The high selectivity is attributed to a higher fraction of weak acid sites, where degradation of glucose only occurs to a limited extent due to less accessibility and competitive adsorption with cellobiose. Furthermore, the strong sulfonic acid groups are more accessible for degradation reactions to occur. In contrast, the catalyst with a higher fraction of sulfonic acid groups shows increased cellobiose conversion but decreased glucose selectivity because glucose monomers can be converted to degradation products at these sites. C1 [Foo, Guo Shiou; Van Pelt, Adam H.; Kroetschel, Daniel; Sauk, Benjamin F.; Rogers, Allyson K.; Jolly, Cayla R.; Sievers, Carsten] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. [Rogers, Allyson K.; Yung, Matthew M.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Sievers, C (reprint author), Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr NW, Atlanta, GA 30332 USA. EM carsten.sievers@chbe.gatech.edu OI Foo, Guo Shiou/0000-0003-0807-5878 FU Renmatix, Inc.; U.S. Department of Energy [DE-AC36-08-G028308] FX The Renewable Bioproducts Institute is acknowledged for the use of its facilities. We thank Johannes Leisen for experimental assistance with 13C DP MAS NMR. Funding from Renmatix, Inc. and the U.S. Department of Energy (grant DE-AC36-08-G028308) is gratefully acknowledged. NR 61 TC 5 Z9 5 U1 3 U2 29 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD SEP PY 2015 VL 3 IS 9 BP 1934 EP 1942 DI 10.1021/acssuschemeng.5b00530 PG 9 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA CR1MY UT WOS:000361090200007 ER PT J AU Cole, JM Cramer, AJ Zeidler, A AF Cole, Jacqueline M. Cramer, Alisha J. Zeidler, Anita TI Topological Analysis of Void Spaces in Tungstate Frameworks: Assessing Storage Properties for the Environmentally Important Guest Molecules and Ions: CO2, UO2, PuO2, U, Pu, Sr2+, Cs+, CH4, and H-2 SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Host-guest; Tungstate; Framework structure; Energy fuel storage; CO2 emissions; Nuclear waste storage ID METAL-ORGANIC FRAMEWORKS; NEUTRON POWDER DIFFRACTION; WASTE FORM CERAMICS; COPPER-LANTHANOID-OXOTUNGSTATES; NEGATIVE THERMAL-EXPANSION; LEACH RESISTANT CERAMICS; X-RAY-DIFFRACTION; CRYSTAL-STRUCTURE; DOUBLE PEROVSKITES; CARBON-DIOXIDE AB The identification of inorganic materials, which are able to encapsulate environmentally important small molecules or ions via host guest interactions, is crucial for the design and development of next-generation energy sources and for storing environmental waste. Especially sought after are molecular sponges with the ability to incorporate CO2, gas pollutants, or nuclear waste materials such as UO2 and PuO2 oxides or U, Pu, Sr2+, or Cs+ ions. Porous framework structures promise very attractive prospects for applications in environmental technologies, if they are able to incorporate CH4 for biogas energy applications or to store H-2, which is important for fuel cells, e.g., in the automotive industry. All of these applications should benefit from the host being resistant to extreme conditions such as heat, nuclear radiation, rapid gas expansion, or wear and tear from heavy gas cycling. As inorganic tungstates are well known for their thermal stability and their rigid open-framework networks, the potential of Na2O-Al2O3-WO3 and Na2O-WO3 phases for such applications was evaluated. To this end, all known experimentally determined crystal structures with the stoichiometric formula MaMb'WcOd (M = any element) are surveyed together with all corresponding theoretically calculated NaaAlbWcOd and NaxWyOz structures that are statistically likely to form. Network descriptors that categorize these host structures are used to reveal topological patterns in the hosts, including the nature of porous cages, which are able to accommodate a certain type of guest; this leads to the classification of preferential structure types for a given environmental storage application. Crystal structures of two new tungstates NaAlW2O8 (I) and NaAlW3O11 (2) and one updated structure determination of Na2W2O2 (3) are also presented from in-house X-ray diffraction studies, and their potential merits for environmental applications are assessed against those of this larger data-sourced survey. Overall, results show that tungstate structures with three-nodal topologies are most frequently able to accommodate CH4 or H-2, while CO2 appears to be captured by a wide range of nodal structure types. The computationally generated host structures appear systematically smaller than the experimentally determined structures. For the structures of 1 and 2, potential applications in nuclear waste storage seem feasible. C1 [Cole, Jacqueline M.; Cramer, Alisha J.] Univ Cambridge, Cavendish Lab, Dept Phys, Cambridge CB3 0HE, England. [Cole, Jacqueline M.] Argonne Natl Lab, Argonne, IL 60439 USA. [Cole, Jacqueline M.; Zeidler, Anita] Univ Cambridge, Dept Chem, Cambridge CB2 1EW, England. RP Cole, JM (reprint author), Univ Cambridge, Cavendish Lab, Dept Phys, JJ Thomson Ave, Cambridge CB3 0HE, England. EM jmc61@cam.ac.uk RI Cole, Jacqueline/C-5991-2008 FU Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX Velin Nikolov from the Bulgarian Academy of Sciences is gratefully acknowledged for supplying the samples of tungstate materials (1) (3). John J. Rickard from the Cavendish Laboratory, University of Cambridge, is thanked for his technical assistance with the EDX experiment. J.M.C. is indebted to the Fulbright Commission for a UK-US Fulbright Scholar Award hosted by Argonne National Laboratory where work done was supported by the Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357. NR 190 TC 1 Z9 1 U1 4 U2 16 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD SEP PY 2015 VL 3 IS 9 BP 2112 EP 2129 DI 10.1021/acssuschemeng.5b00369 PG 18 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA CR1MY UT WOS:000361090200027 ER PT J AU Sun, QN Pu, YQ Meng, XZ Wells, T Ragauskas, AJ AF Sun, Qining Pu, Yunqiao Meng, Xianzhi Wells, Tyrone Ragauskas, Art J. TI Structural Transformation of Isolated Poplar and Switchgrass Lignins during Dilute Acid Treatment SO ACS SUSTAINABLE CHEMISTRY & ENGINEERING LA English DT Article DE Poplar; Switchgrass; Dilute acid pretreatment; Cellulolytic enzyme lignin; Reaction mechanism ID HYDROTHERMAL PRETREATMENT; BIOMASS RECALCITRANCE; ENZYMATIC-HYDROLYSIS; WOOD; FEEDSTOCK; CELLULOSE; BIOFUELS; FATE; NMR AB A key step in conversion of cellulosic biomass into sustainable fuels and chemicals is thermochemical pretreatment to reduce plant cell wall recalcitrance. Obtaining an improved understanding of the fundamental chemistry of lignin, the most recalcitrant component of biomass, during pretreatment is critical to the continued development of renewable biofuel production. To examine the intrinsic chemistry of lignin during dilute acid pretreatment (DAP), lignin was isolated from poplar and switchgrass using a cellulolytic enzyme system and then treated under DAP conditions. Our results highlight that lignin is subjected to depolymerization reactions within the first 2 min of dilute acid pretreatment and these changes are accompanied by increased generation of aliphatic and phenolic hydroxyl groups of lignin. This is followed by a competing set of depolymerization and repolymerization reactions that lead to a decrease in the content of guaiacyl lignin units and an increase in condensed lignin units as the reaction residence time is extended beyond 5 min. A detailed comparison of changes in functional groups and molecular weights of cellulolytic enzyme lignins demonstrated different structural parameters, related to the recalcitrant properties of lignin, are altered during DAP conditions. C1 [Sun, Qining; Meng, Xianzhi; Wells, Tyrone] Georgia Inst Technol, Renewable Bioprod Inst, Sch Chem & Biochem, Atlanta, GA 30332 USA. [Pu, Yunqiao; Ragauskas, Art J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Ragauskas, Art J.] Univ Tennessee, Ctr Renewable Carbon, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Ragauskas, Art J.] Univ Tennessee, Ctr Renewable Carbon, Dept Forestry Wildlife & Fisheries, Knoxville, TN 37996 USA. [Ragauskas, Art J.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Ragauskas, AJ (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM aragausk@utk.edu RI Sun, Qining/B-7592-2016; Pu, Yunqiao/H-3206-2016 OI Sun, Qining/0000-0002-9678-7834; Pu, Yunqiao/0000-0003-2554-1447 FU BioEnergy Science Center (BESC); Paper Science & Engineering (PSE) fellowship program at Renewable Bioproducts Institute (BRI) at Georgia Institute of Technology; Office of Biological and Environmental Research in the DOE Office of Science FX This work was partially supported and performed as part of the BioEnergy Science Center (BESC). Q S. is grateful for the financial support from the Paper Science & Engineering (PSE) fellowship program at Renewable Bioproducts Institute (BRI) at Georgia Institute of Technology. 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. NR 29 TC 4 Z9 4 U1 5 U2 22 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2168-0485 J9 ACS SUSTAIN CHEM ENG JI ACS Sustain. Chem. Eng. PD SEP PY 2015 VL 3 IS 9 BP 2203 EP 2210 DI 10.1021/acssuschemeng.5b00426 PG 8 WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY; Engineering, Chemical SC Chemistry; Science & Technology - Other Topics; Engineering GA CR1MY UT WOS:000361090200036 ER PT J AU Luchmann, KH Clark, MS Bainy, ACD Gilbert, JA Craft, JA Chipman, JK Thorne, MAS Mattos, JJ Siebert, MN Schroeder, DC AF Luechmann, Karim H. Clark, Melody S. Bainy, Afonso C. D. Gilbert, Jack A. Craft, John A. Chipman, J. Kevin Thorne, Michael A. S. Mattos, Jaco J. Siebert, Marilia N. Schroeder, Declan C. TI Key metabolic pathways involved in xenobiotic biotransformation and stress responses revealed by transcriptomics of the mangrove oyster Crassostrea brasiliana SO AQUATIC TOXICOLOGY LA English DT Article DE Xenobiotic metabolism; Antioxidant parameters; Pollutants; Bioaccumulation; Bivalve; Polycyclic aromatic hydrocarbon ID SCALLOP CHLAMYS-FARRERI; MUSSEL MYTILUS-EDULIS; HEAT-SHOCK PROTEINS; SHORT-TERM EXPOSURE; OXIDATIVE STRESS; GLUTATHIONE TRANSFERASES; MOLECULAR CHAPERONES; EASTERN OYSTER; PACIFIC OYSTER; CYP GENES AB The Brazilian oyster Crassostrea brasiliana was challenged to three common environmental contaminants: phenanthrene, diesel fuel water-accommodated fraction (WAF) and domestic sewage. Total RNA was extracted from the gill and digestive gland, and cDNA libraries were sequenced using the 454 FLX platform. The assembled transcriptome resulted in (similar to)20,000 contigs, which were annotated to produce the first de novo transcriptome for C brasiliana. Sequences were screened to identify genes potentially involved in the biotransformation of xenobiotics and associated antioxidant defence mechanisms. These gene families included those of the cytochrome P450 (CYP450), 70kDa heat shock, antioxidants, such as glutathione S-transferase, superoxide dismutase, catalase and also multi-drug resistance proteins. Analysis showed that the massive expansion of the CYP450 and HSP70 family due to gene duplication identified in the Crassostrea gigas genome also occurred in C brasiliana, suggesting these processes form the base of the Crasostrea lineage. Preliminary expression analyses revealed several candidates biomarker genes that were up-regulated during each of the three treatments, suggesting the potential for environmental monitoring. (C) 2015 Elsevier B.V. All rights reserved. C1 [Luechmann, Karim H.] Santa Catarina State Univ, Fishery Engn Dept, Laguna, Brazil. [Clark, Melody S.; Thorne, Michael A. S.] British Antarctic Survey, NERC, Cambridge CB3 0ET, England. [Bainy, Afonso C. D.; Mattos, Jaco J.; Siebert, Marilia N.] Univ Fed Santa Catarina, Dept Biochem, Florianopolis, SC, Brazil. [Gilbert, Jack A.] Argonne Natl Lab, Biosci Div BIO, Argonne, IL 60439 USA. [Gilbert, Jack A.] Univ Chicago, Dept Ecol & Evolut, Chicago, IL 60637 USA. [Gilbert, Jack A.] Marine Biol Lab, Woods Hole, MA 02543 USA. [Gilbert, Jack A.] Zhejiang Univ, Coll Environm & Resource Sci, Hangzhou 310003, Zhejiang, Peoples R China. [Craft, John A.] Glasgow Caledonian Univ, Biol & Biomed Sci, Glasgow G4 0BA, Lanark, Scotland. [Chipman, J. Kevin] Univ Birmingham, Sch Biol Sci, Birmingham B15 2TT, W Midlands, England. [Schroeder, Declan C.] Marine Biol Assoc United Kingdom MBA, Plymouth, Devon, England. RP Luchmann, KH (reprint author), Santa Catarina State Univ, Fishery Engn Dept, Laguna, Brazil. EM khluchmann@gmail.com; mscl@bas.ac.uk; afonso.bainy@ufsc.br; gilbertjack@anl.gov; J.A.Craft@gcu.ac.uk; j.k.chipman@bham.ac.uk; mior@bas.ac.uk; jaco.mattos@ufsc.br; marilia.siebert@ifsc.edu.br; dsch@mba.ac.uk OI Thorne, Michael/0000-0001-7759-612X FU NERC, UK; CNPq [CT-Petro 550706/2005-4]; CAPES Ph.D. Fellowship, Brazil; CNPq Ph.D. Sandwich Fellowship, Brazil; CNPq Productivity Fellowship, Brazil; NERC; CNPq (CNPq INCT-TA) FX This research was supported by grants from NERC, UK to JAG and CNPq to ACDB (CT-Petro 550706/2005-4 and CNPq INCT-TA). KHL was a Guest Student at the Marine Biological Association of the United Kingdom and Glasgow Caledonian University and was supported by a CAPES Ph.D. Fellowship and CNPq Ph.D. Sandwich Fellowship, Brazil. ACDB was recipient of the CNPq Productivity Fellowship, Brazil. MSC and MAST were funded by NERC core funding to the British Antarctic Survey. We would like to thank Dr. Fabricio Flores-Nunes, Dr. Tarquin S. Dorrington and M.Sc. Christielly Rodrigues and for the assistance during experiments and Mr Jamie Oliver (British Antarctic Survey) for his help with Figure 2. We are grateful to Dr. Claudio M.R. Melo and to M.Sc. Carlos H.A.M. Gomes for supplying the oysters used in this study. NR 92 TC 5 Z9 5 U1 4 U2 25 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0166-445X EI 1879-1514 J9 AQUAT TOXICOL JI Aquat. Toxicol. PD SEP PY 2015 VL 166 BP 10 EP 20 DI 10.1016/j.aquatox.2015.06.012 PG 11 WC Marine & Freshwater Biology; Toxicology SC Marine & Freshwater Biology; Toxicology GA CR3TS UT WOS:000361256600002 PM 26186662 ER PT J AU Gardner, SN Slezak, T Hall, BG AF Gardner, Shea N. Slezak, Tom Hall, Barry G. TI kSNP3.0: SNP detection and phylogenetic analysis of genomes without genome alignment or reference genome SO BIOINFORMATICS LA English DT Article ID STRAINS AB We announce the release of kSNP3.0, a program for SNP identification and phylogenetic analysis without genome alignment or the requirement for reference genomes. kSNP3.0 is a significantly improved version of kSNP v2. C1 [Gardner, Shea N.; Slezak, Tom] Lawrence Livermore Natl Lab, Computat Global Secur, Livermore, CA 94550 USA. [Hall, Barry G.] Bellingham Res Inst, Bellingham, WA 98229 USA. RP Hall, BG (reprint author), Bellingham Res Inst, Bellingham, WA 98229 USA. EM barryghall@gmail.com FU LLNL FX kSNP3.0 was developed under internal funding at LLNL. NR 8 TC 20 Z9 20 U1 0 U2 6 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 SEP 1 PY 2015 VL 31 IS 17 BP 2877 EP 2878 DI 10.1093/bioinformatics/btv271 PG 2 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 CR5PN UT WOS:000361395700018 PM 25913206 ER PT J AU Kulasinski, K Guyer, R Derome, D Carmeliet, J AF Kulasinski, Karol Guyer, Robert Derome, Dominique Carmeliet, Jan TI Water Adsorption in Wood Microfibril-Hemicellulose System: Role of the Crystalline-Amorphous Interface SO BIOMACROMOLECULES LA English DT Article ID NEUTRON FIBER DIFFRACTION; HYDROGEN-BONDING SYSTEM; ATOMIC-FORCE MICROSCOPY; SYNCHROTRON X-RAY; CELL-WALL; ELASTIC-MODULUS; MECHANICAL-PROPERTIES; YOUNGS MODULUS; MICROCRYSTALLINE CELLULOSE; MOLECULAR-DYNAMICS AB A two-phase model of a wood microfibril consisting of crystalline cellulose and amorphous hemicellulose is investigated with molecular dynamics in full range of sorption to understand the molecular origin of swelling and weakening of wood. Water is adsorbed in hemicellulose, and an excess of sorption is found at the interface, while no sorption occurs within cellulose. Water molecules adsorbed on the interface push away polymer chains, forcing the two phases to separate and causing breaking of h-bonds, particularly pronounced on the interface. Existence of two different regions in moisture response is demonstrated. At low moisture content, water is uniformly adsorbed within hemicellulose, breaking a small amount of hydrogen bonds. Microfibril does not swell, and the porosity does not change. As moisture content increases, water is adsorbed preferentially at the interface, which leads to additional swelling and porosity increase at the interface. Young's and shear moduli decrease importantly due to breaking of h-bonds and screening of the long-range interactions. C1 [Kulasinski, Karol; Carmeliet, Jan] Swiss Fed Univ Technol Zurich, Chair Bldg Phys, CH-8093 Zurich, Switzerland. [Kulasinski, Karol; Derome, Dominique; Carmeliet, Jan] Empa, Swiss Fed Labs Mat Sci & Technol, Lab Multiscale Studies Bldg Phys, CH-8600 Dubendorf, Switzerland. [Guyer, Robert] Los Alamos Natl Lab, Solid Earth Geophys Grp, Los Alamos, NM 87545 USA. [Guyer, Robert] Univ Nevada, Dept Phys, Reno, NV 89557 USA. RP Carmeliet, J (reprint author), Swiss Fed Univ Technol Zurich, Chair Bldg Phys, Stefano Franscini Pl 5, CH-8093 Zurich, Switzerland. EM jan.carmeliet@empa.ch RI Kulasinski, Karol/R-6709-2016 OI Kulasinski, Karol/0000-0002-7704-7048 NR 67 TC 8 Z9 8 U1 4 U2 37 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 SEP PY 2015 VL 16 IS 9 BP 2972 EP 2978 DI 10.1021/acs.biomac.5b00878 PG 7 WC Biochemistry & Molecular Biology; Chemistry, Organic; Polymer Science SC Biochemistry & Molecular Biology; Chemistry; Polymer Science GA CR4WV UT WOS:000361341700044 PM 26313656 ER PT J AU Rosu, C Russo, PS Daly, WH Cueto, R Pople, JA Laine, RA Negulescu, II AF Rosu, Cornelia Russo, Paul S. Daly, William H. Cueto, Rafael Pople, John A. Laine, Roger A. Negulescu, Ioan I. TI Sugar-Based Polyamides: Self-Organization in Strong Polar Organic Solvents SO BIOMACROMOLECULES LA English DT Article ID METHYLMORPHOLINE-N-OXIDE; LIQUID-CRYSTAL; ISOTACTIC POLYPROPYLENE; FRONTAL POLYMERIZATION; SPHERULITE MORPHOLOGY; HYDRATE SOLUTIONS; EXCITABLE MEDIA; PHASE-BEHAVIOR; SPIRAL WAVES; CELLULOSE AB Periodic patterns resembling spirals were observed to form spontaneously upon unassisted cooling of D-glucaric acid- and D-galactaric acid based polyamide solutions in N-methyl-N-morpholine oxide (NMMO) monohydrate. Similar observations were made in D-galactaric acid-based polyamide/ionic liquid (IL) solutions. The morphologies were investigated by optical, polarized light and confocal microscopy assays to reveal pattern details. Differential scanning calorimetry was used to monitor solution thermal behavior. Small-and wide-angle X-ray scattering data reflected the complex and heterogeneous nature of the self-organized patterns. Factors such as concentration and temperature were found to influence spiral dimensions and geometry. The distance between rings followed a first-order exponential decay as a function of polymer concentration. Fourier-Transform Infrared Microspectroscopy analysis of spirals pointed to H-bonding between the solvent and the pendant hydroxyl groups of the glucose units from the polymer backbone. Tests on self-organization into spirals of ketal-protected D-galactaric acid polyamides in NMMO monohydrate confirmed the importance of the monosaccharide's pendant free hydroxyl groups on the formation of these patterns. Rheology performed on D-galactaric-based polyamides at high concentration in NMMO monohydrate solution revealed the optimum conditions necessary to process these materials as fibers by spinning. The self-organization of these sugar-based polyamides mimics certain biological materials. C1 [Rosu, Cornelia; Russo, Paul S.] Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA. [Russo, Paul S.] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA. [Rosu, Cornelia; Russo, Paul S.] Georgia Inst Technol, Georgia Tech Polymer Network, Atlanta, GA 30332 USA. [Rosu, Cornelia; Russo, Paul S.; Daly, William H.; Cueto, Rafael; Negulescu, Ioan I.] Louisiana State Univ, Dept Chem, Baton Rouge, LA 70803 USA. [Rosu, Cornelia; Russo, Paul S.; Daly, William H.; Cueto, Rafael; Negulescu, Ioan I.] Louisiana State Univ, Macromol Studies Grp, Baton Rouge, LA 70803 USA. [Laine, Roger A.] Louisiana State Univ, Dept Biol Sci, Baton Rouge, LA 70803 USA. [Negulescu, Ioan I.] Louisiana State Univ, Dept Text Apparel Design & Merchandising, Baton Rouge, LA 70803 USA. [Negulescu, Ioan I.] Louisiana State Univ, Ctr Agr, Baton Rouge, LA 70803 USA. [Pople, John A.] Stanford Linear Accelerator Ctr, Stanford Synchrotron Radiat Lab, Stanford, CA 94309 USA. RP Rosu, C (reprint author), Georgia Inst Technol, Sch Mat Sci & Engn, Atlanta, GA 30332 USA. EM cornelia.rosu@mse.gatech.edu; inegule@lsu.edu RI Russo, Paul/G-6473-2012 FU USDA multistate Hatch Program [S-1041 LSU]; National Science Foundation [1306262] FX This work was supported partially by (U.N.) the USDA multistate Hatch Program S-1041 LSU (Ag. Center; P.S.R.), National Science Foundation Awards under Grant 1306262 (DMR) and through the generosity of the Hightower Family (C.R.). The authors are grateful to Cindy Henk and Dr. Mathew Brown (Socolofski Microscopy Center, Louisiana State University) for technical support in microscopic measurements, Mihaela Cucu-Wheeler (now working at Johnson & Johnson, Rochester, NY) for recording 2 and 5% glu-6-NMMO monohydrate solution optical images seen in the main text. The help of Andrew Weber (CAMD, Louisiana State University) with WAXS measurements and Dr. Orhan Kizilkaya with IR investigations is also acknowledged. C.R. is deeply thankful to Professors Seth Fraden (Martin A. Fisher School of Physics, Brandeis University, Waltham, MA), John Pojman and Evg-ueni Nesterov (Chemistry Department, Louisiana State University, Baton Rouge, LA), Elsa Reichmanis (School of Chemical and Biomolecular Engineering, School of Chemistry and Biochemistry, School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia), and Professor Dilip Kondepudi (Chemistry Department, Wake-Forest University, Winston-Salem, NC), as well as to Professor David Bucknall (School of Materials Science and Engineering, Georgia Institute of Technology, Atlanta, GA) for helpful suggestions. NR 76 TC 0 Z9 0 U1 7 U2 35 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 SEP PY 2015 VL 16 IS 9 BP 3062 EP 3072 DI 10.1021/acs.biomac.5b00977 PG 11 WC Biochemistry & Molecular Biology; Chemistry, Organic; Polymer Science SC Biochemistry & Molecular Biology; Chemistry; Polymer Science GA CR4WV UT WOS:000361341700053 PM 26270020 ER PT J AU Lee, SH Hong, TZ Piette, MA Taylor-Lange, SC AF Lee, Sang Hoon Hong, Tianzhen Piette, Mary Ann Taylor-Lange, Sarah C. TI Energy retrofit analysis toolkits for commercial buildings: A review SO ENERGY LA English DT Review DE Building energy retrofit; Web-based applications; Energy conservation measures; Energy simulation; Energy efficiency; Retrofit analysis tools ID PERFORMANCE; CONSUMPTION; PREDICTION; SIMULATION; MODELS AB Retrofit analysis toolkits can be used to optimize energy or cost savings from retrofit strategies, accelerating the adoption of ECMs (energy conservation measures) in buildings. This paper provides an up-to-date review of the features and capabilities of 18 energy retrofit toolkits, including ECMs and the calculation engines. The fidelity of the calculation techniques, a driving component of retrofit toolkits, were evaluated. An evaluation of the issues that hinder effective retrofit analysis in terms of accessibility, usability, data requirement, and the application of efficiency measures, provides valuable insights into advancing the field forward. Following this review the general concepts were determined: (1) toolkits developed primarily in the private sector use empirically data-driven methods or benchmarking to provide ease of use, (2) almost all of the toolkits which used EnergyPlus or DOE-2 were freely accessible, but suffered from complexity, longer data input and simulation run time, (3) in general, there appeared to be a fine line between having too much detail resulting in a long analysis time or too little detail which sacrificed modeling fidelity. These insights provide an opportunity to enhance the design and development of existing and new retrofit toolkits in the future. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Lee, Sang Hoon; Hong, Tianzhen; Piette, Mary Ann; Taylor-Lange, Sarah C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, Berkeley, CA 94720 USA. RP Hong, TZ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Bldg Technol & Urban Syst Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM thong@lbl.gov OI Hong, Tianzhen/0000-0003-1886-9137 FU California Energy Commission, under the Public Interest Energy Research Program [PIR-12-031]; U.S. Department of Energy [DE-AC02-05CH11231] FX This review is part of a project, funded by the California Energy Commission, under the Public Interest Energy Research Program Award No. PIR-12-031. This work was also supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The tools reviewed were recommended by the stakeholders as part of this project and the intent is not to advertise or criticize the toolkits, rather to provide information. The toolkits may have been altered or updated following the date of the manuscript submission. The authors would like to thank Vojislav Novakovic and Jens Toennesen for their input. NR 60 TC 8 Z9 8 U1 0 U2 15 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0360-5442 EI 1873-6785 J9 ENERGY JI Energy PD SEP PY 2015 VL 89 BP 1087 EP 1100 DI 10.1016/j.energy.2015.06.112 PG 14 WC Thermodynamics; Energy & Fuels SC Thermodynamics; Energy & Fuels GA CR3SD UT WOS:000361252500098 ER PT J AU Baylor, LR Barbier, CC Carmichael, JR Combs, SK Ericson, MN Ezell, NDB Fisher, PW Lyttle, MS Meitner, SJ Rasmussen, DA Smith, SF Wilgen, JB Maruyama, S Kiss, G AF Baylor, L. R. Barbier, C. C. Carmichael, J. R. Combs, S. K. Ericson, M. N. Ezell, N. D. Bull Fisher, P. W. Lyttle, M. S. Meitner, S. J. Rasmussen, D. A. Smith, S. F. Wilgen, J. B. Maruyama, S. Kiss, G. TI DISRUPTION MITIGATION SYSTEM DEVELOPMENTS AND DESIGN FOR ITER SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB A disruption mitigation system (DMS) is under design for ITER to inject sufficient material deeply into the plasma for rapid plasma thermal shutdown and collisional suppression of any resulting runaway electrons. Progress on the development and design of both a shattered pellet injector (SPI) that produces large solid cryogenic pellets to provide reliable deep penetration of material and a fast opening high flow rate gas valve for massive gas injection (MGI) is presented. Cryogenic pellets of deuterium and neon up to 25 mm in size have been formed and accelerated with a prototype injector and a full scale prototype MGI valve is now in testing. Implications of the design with respect to response time and reliability at the proposed injector locations on ITER are discussed. C1 [Baylor, L. R.; Barbier, C. C.; Carmichael, J. R.; Combs, S. K.; Ericson, M. N.; Ezell, N. D. Bull; Fisher, P. W.; Lyttle, M. S.; Meitner, S. J.; Rasmussen, D. A.; Smith, S. F.; Wilgen, J. B.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Maruyama, S.; Kiss, G.] ITER Org, F-13115 St Paul Les Durance, France. RP Baylor, LR (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM baylorlr@ornl.gov RI Ezell, Nora/C-3942-2016; Ericson, Milton/H-9880-2016 OI Ezell, Nora/0000-0001-9334-5822; Ericson, Milton/0000-0002-6628-4865 FU Oak Ridge National Laboratory [DE-AC05-00OR22725] FX This work was supported by the Oak Ridge National Laboratory managed by UT-Battelle, LLC for the US Department of Energy under DE-AC05-00OR22725. The views and opinions expressed herein do not necessarily reflect those of the ITER Organization. NR 10 TC 4 Z9 4 U1 0 U2 4 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 211 EP 215 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800003 ER PT J AU Kessel, CE Blanchard, JP Davis, A El-Guebaly, L Ghoniem, N Humrickhouse, PW Malang, S Merrill, BJ Morley, NB Neilson, GH Rensink, ME Rognlien, TD Rowcliffe, AF Smolentsev, S Snead, LL Tillack, MS Titus, P Waganer, LM Ying, A Young, K Zhai, Y AF Kessel, C. E. Blanchard, J. P. Davis, A. El-Guebaly, L. Ghoniem, N. Humrickhouse, P. W. Malang, S. Merrill, B. J. Morley, N. B. Neilson, G. H. Rensink, M. E. Rognlien, T. D. Rowcliffe, A. F. Smolentsev, S. Snead, L. L. Tillack, M. S. Titus, P. Waganer, L. M. Ying, A. Young, K. Zhai, Y. TI THE FUSION NUCLEAR SCIENCE FACILITY, THE CRITICAL STEP IN THE PATHWAY TO FUSION ENERGY SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci ID RESEARCH-AND-DEVELOPMENT; TOKAMAK POWER-PLANT; GREENWALD DENSITY; HIGH-PERFORMANCE; PROGRESS; DESIGN; INTEGRATION; DISCHARGES; SYSTEMS; BLANKET AB The proposed Fusion Nuclear Science Facility (FNSF) represents the first facility to enter the complex fusion nuclear regime, and its technical mission and attributes are being developed. The FNSF represents one part of the fusion energy development pathway to the first commercial power plant with other major components being the pre-FNSF research and development, research in parallel with the FNSF, pre-DEMO research and development, and the demonstration power plant (DEMO). The Fusion Energy Systems Studies group is developing the technical basis for the FNSF in order to provide a better understanding of the demands on the fusion plasma and fusion nuclear science programs. C1 [Kessel, C. E.; Neilson, G. H.; Titus, P.; Zhai, Y.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Blanchard, J. P.; Davis, A.; El-Guebaly, L.] Univ Wisconsin, Madison, WI USA. [Ghoniem, N.; Morley, N. B.; Smolentsev, S.; Ying, A.] Univ Calif Los Angeles, Los Angeles, CA USA. [Humrickhouse, P. W.; Merrill, B. J.] Idaho Natl Lab, Idaho Falls, ID USA. [Rensink, M. E.; Rognlien, T. D.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Snead, L. L.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Tillack, M. S.] Univ Calif San Diego, La Jolla, CA 92093 USA. RP Kessel, CE (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM ckessel@pppl.gov FU US DOE [DE-AC02-76CH03073, DE-AC52-07NA27344, DE-FC02-04ER54698] FX Work partially supported under US DOE contracts DE-AC02-76CH03073, DE-AC52-07NA27344, and DE-FC02-04ER54698. NR 40 TC 5 Z9 5 U1 3 U2 16 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 225 EP 236 PG 12 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800005 ER PT J AU Smolentsev, S Abdou, M Morley, NB Malang, S Kessel, C AF Smolentsev, S. Abdou, M. Morley, N. B. Malang, S. Kessel, C. TI R&D NEEDS AND APPROACH TO MEASURE PROGRESS FOR LIQUID METAL BLANKETS AND SYSTEMS ON THE PATHWAY FROM PRESENT EXPERIMENTAL FACILITIES TO FNSF SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci ID FLOW CHANNEL INSERT; US DCLL BLANKET; TRITIUM TRANSPORT; NEUTRON SOURCE; ITER-TBM; MHD; PBLI; CORROSION; DESIGN AB The paper describes research needs in primary R&D areas for the family of dual-coolant lead-lithium (DCLL) blankets. Associated key scaling parameters are introduced and evaluated under conditions of FNSF, ITER and DEMO and also for the existing non-fusion MHD facilities, using the MaPLE loop at UCLA as an example. Comparisons among these parameters are recommended for measuring the R&D progress on the pathway from the present experimental facilities to FNSF. Possible experiments both in the existing facilities and FNSF are discussed along with the flow diagnostics. C1 [Smolentsev, S.; Abdou, M.; Morley, N. B.] Univ Calif Los Angeles, Los Angeles, CA 90095 USA. [Kessel, C.] Princeton Plasma Phys Lab, Princeton, NJ USA. RP Smolentsev, S (reprint author), Univ Calif Los Angeles, Los Angeles, CA 90095 USA. EM sergey@fusion.ucla.edu FU US Department of Energy, Office of Fusion Energy Sciences [DE-FG02-86ER52123] FX This work was performed with support from the US Department of Energy, Office of Fusion Energy Sciences, under Grant No. DE-FG02-86ER52123. NR 29 TC 1 Z9 1 U1 1 U2 5 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 245 EP 250 PG 6 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800007 ER PT J AU El-Guebaly, L Malang, S Rowcliffe, A Waganer, L AF El-Guebaly, L. Malang, S. Rowcliffe, A. Waganer, L. TI BLANKET/MATERIALS TESTING STRATEGY FOR FNSF AND ITS BREEDING POTENTIAL SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci ID BLANKET AB In the US., the Fusion Nuclear Science Facility (FNSF) is viewed as an essential element of the fusion developmental roadmap. The tritium self-sufficiency, blanket testing, and materials testing are of particular interest since they define a critical element of the FNSF mission. There is a definitive need to breed the majority of if not all, the tritium required for operation. A staged blanket testing strategy has been developed to test and enhance the blanket performance during each phase of operation. A materials testing module is critically important to include in FNSF to test large specimens of future generations of materials (for blanket, divertor, magnets, etc.) in relevant fusion environment. In this strategy, the test modules play a pivotal role and serve as "forerunners" for more advanced versions of blanket and materials that will validate their characteristics and features to assure the successful operation of DEMO and advanced power plants. C1 [El-Guebaly, L.] Univ Wisconsin, Madison, WI 53706 USA. [Rowcliffe, A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP El-Guebaly, L (reprint author), Univ Wisconsin, 1500 Engn Dr, Madison, WI 53706 USA. EM laila.elguebaly@wisc.edu FU U.S. Department of Energy [DE-FG02-98ER 54462] FX This work was performed under the auspices of the U.S. Department of Energy; contract #DE-FG02-98ER 54462. NR 14 TC 1 Z9 1 U1 1 U2 5 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 251 EP 258 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800008 ER PT J AU Titus, PH Zhang, H Lumsdaine, A McGinnis, WD Lore, J Neilson, H Brown, T Boscary, J Peacock, A Fellinger, J AF Titus, Peter H. Zhang, H. Lumsdaine, A. McGinnis, W. D. Lore, J. Neilson, H. Brown, T. Boscary, J. Peacock, A. Fellinger, Joris TI ANALYSIS OF THE WENDELSTEIN 7-X TEST DIVERTOR UNIT SCRAPER ELEMENT WITH RADIATION SHIELDS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB Early implementation of divertor components for the Wendelstein 7-X stellarator will include an inertially cooled system of divertor elements called the Test Divertor Unit (TDU). One part of this system is a scraper element that is intended to explore methods of mitigating heat flux on the ends of the TDU elements. This system will be in place in 2017, after a run period that will involve no divertor, and will precede steady state operation with actively cooled divertors scheduled for 2019. The TDU scraper element is an experimental device with uncertain requirements and with loading conditions which will developed as a part of the experiment. The pattern of heat flux may vary from currently predicted distributions and intensities. The design of the scraper element must accommodate this uncertainty. Originally the mechanical design was to be based on extensive studies for the monoblock- based design of an actively cooled system. An obvious simplification is the elimination of the manifolding needed for the water cooling. The wall panels on which the panels are mounted are to be maintained at 200C or less. Thermal ratcheting of the tiles, supporting structures, and backing structures is managed with adequate cooldown times, thermal anchors, where allowed, and radiative shields. Water cooling of the shields was proposed and rejected. Better radiation modeling is showing less need for multiple shields, but during initial run periods, the scraper element will have to be restricted to an acceptable operating envelope. Thermal instrumentation is recommended. C1 [Titus, Peter H.; Zhang, H.; Neilson, H.; Brown, T.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Lumsdaine, A.; McGinnis, W. D.; Lore, J.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Boscary, J.; Peacock, A.; Fellinger, Joris] Max Planck Inst Plasma Phys, D-85748 Garching, Germany. RP Titus, PH (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM ptitus@pppl.gov OI Lore, Jeremy/0000-0002-9192-465X FU US DOE [DE-AC02-09CH11466] FX This work is supported by US DOE Contract No. DE-AC02-09CH11466 NR 5 TC 1 Z9 1 U1 0 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 272 EP 276 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800011 ER PT J AU Brown, T Menard, J El Gueblay, L Davis, A AF Brown, T. Menard, J. El Gueblay, L. Davis, A. TI PPPL ST-FNSF ENGINEERING DESIGN DETAILS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB One of the goals of the PPPL Spherical Tokamak (ST) Fusion Nuclear Science Facility (FNSF) study was to generate a self-consistent conceptual design of an ST-FNSF device with sufficient physics and engineering details to evaluate the advantages and disadvantages of different designs and to assess various ST-FNSF missions. This included striving to achieve tritium self-sufficiency; the ability to provide shielding protection of vital components and to develop maintenance strategies that could be used to maintain the in-vessel components (divertors, breeding blankets, shield modules and services) and characterize design upgrade potentials to expanded mission evolutions. With the conceptual design of a 2.2 m ST pilot plant design already completed emphasis was placed on evaluating a range of ST machine sizes looking at a major radius of 1m and a mid-range device size between I m and 2.2 m. This paper will present an engineering summary of the design details developed from this study, expanding on earlier progress reports presented at earlier conferences that focused on a mid-size 1.7 m device. Further development has been made by physics in defining a Super-X divertor arrangement that provides an expanded divertor surface area and places all PF coils outside the TF coil inner bore, in regions that improve the device maintenance characteristics. Physics, engineering design and neutronics analysis for both the 1.7 m and I m device have been enhanced. The engineering results of the PPPL ST-FNSF study will be presented along with comments on possible future directions. C1 [Brown, T.; Menard, J.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [El Gueblay, L.; Davis, A.] Univ Wisconsin, Madison, WI USA. RP Brown, T (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM tbrown@pppl.gov OI Menard, Jonathan/0000-0003-1292-3286 NR 5 TC 1 Z9 1 U1 0 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 277 EP 281 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800012 ER PT J AU Humrickhouse, PW Merrill, BJ AF Humrickhouse, Paul W. Merrill, Brad J. TI VACUUM PERMEATOR ANALYSIS FOR EXTRACTION OF TRITIUM FROM DCLL BLANKETS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci ID FLUID FRICTION; MASS-TRANSFER; LI17PB83; SOLUBILITY; DIFFUSION; PB-17LI; ALLOY; FLOW AB It is envisioned that tritium will be extracted from DCLL blankets using a vacuum permeator. We derive here an analytical solution for the extraction efficiency of a permeator tube, which is a function of only two dimensionless numbers: one that indicates whether radial transport is limited by the PbLi or by the solid membrane, and another that is the ratio of axial and radial transport times in the PbLi. The permeator efficiency is maximized by decreasing the velocity and tube diameter, and increasing the tube length. This is true regardless of the mass transport correlation used; we review several and find that they differ little, and the choice of correlation is not a source of significant uncertainty here. The PbLi solubility, on the other hand, is a large source of uncertainty, and we identify upper and lower bounds from the literature data. Under the most optimistic assumptions, we find that a ferritic steel permeator operating at 470 degrees C will need to be about twenty times larger in volume than previous conceptual designs using niobium and operating at higher temperatures. C1 [Humrickhouse, Paul W.; Merrill, Brad J.] Idaho Natl Lab, Idaho Falls, ID 83402 USA. RP Humrickhouse, PW (reprint author), Idaho Natl Lab, POB 1625,MS 3840, Idaho Falls, ID 83402 USA. EM paul.humrickhouse@inl.gov FU U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences [DE-AC07-05ID14517] FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Fusion Energy Sciences, under contract number DE-AC07-05ID14517. NR 31 TC 1 Z9 1 U1 0 U2 0 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 295 EP 302 PG 8 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800015 ER PT J AU Combs, SK Baylor, LR Foust, CR Frattolillo, A Lyttle, MS Meitner, SJ Migliori, S AF Combs, S. K. Baylor, L. R. Foust, C. R. Frattolillo, A. Lyttle, M. S. Meitner, S. J. Migliori, S. TI EXPERIMENTAL STUDY OF THE PROPELLANT GAS LOAD REQUIRED FOR PELLET INJECTION WITH ITER-RELEVANT OPERATING PARAMETERS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB An existing pipe gun test facility at ORNL was used for an experimental study of propellant gas loads required for ITER-relevant pellet injection, with the key objective of determining the minimal amount of gas required for optimal pellet speeds. Two pellet sizes were tested, with nominal 4.4 and 3.2 mm diameters comparable to pellets planned for fueling and ELM pacing in ITER, respectively. A novel scheme was used to freeze solid pellets from room temperature gas; this facilitated operations at higher temperatures (14.5 to 16.5 K, similar to those planned for extruder operations for ITER pellet injectors) and thus lower pellet breakaway pressures and gas loads. Most of the single-shot D-2 pellet tests were carried out with a relatively low H-2 propellant gas load of similar to 0.0133 bar-L. Some limited testing was also carried out with a mixed propellant gas that consisted mostly of D-2, which is more representative of the gas that will be used for ITER pellet injection. In testing it was found that this reference gas load resulted in pellet speeds in close proximity to a speed limit (similar to 300 m/s) previously determined in a series of tests with D-2 pellets shot through a mock-up of the curved guide tubes planned for the ITER installation (for pellet fueling from the magnetic high-field side). The equipment, operations, and test results are presented and discussed, with emphasis on the relevance for ITER operations. C1 [Combs, S. K.; Baylor, L. R.; Foust, C. R.; Lyttle, M. S.; Meitner, S. J.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Frattolillo, A.; Migliori, S.] ENEA CR Frascati, Rome, Italy. RP Combs, SK (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM combssk@ornl.gov FU UT-Battelle, LLC under U.S. Department of Energy [DE-AC05-00OR22725] FX This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 13 TC 1 Z9 1 U1 0 U2 0 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 319 EP 325 PG 7 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800019 ER PT J AU Khodak, A Titus, P Zatz, I Nagy, A Winkelman, J Nazikian, R Scoville, T AF Khodak, A. Titus, P. Zatz, I. Nagy, A. Winkelman, J. Nazikian, R. Scoville, T. TI DIII-D NEUTRAL BEAM POLE SHIELDS DESIGN INCLUDING COPPER PLATE WITH REMOVABLE MOLYBDENUM INSERT SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB The neutral beam copper pole shields currently in service at DIII-D have experienced localized melting and fatigue cracks in the grooves machined in the back of the copper plates. Higher power is now desired out of the neutral beams, requiring a pole shield upgrade to handle the elevated thermal load. The Princeton Plasma Physics Laboratory is responsible for the design and manufacturing of the pole shield upgrade. Since the heat flux on the pole shield is highly localized, the new design includes a molybdenum insert, positioned in the area of the maximum thermal loading, mounted in the copperplate, which is cooled by a single cooling channel. A ten segment design was implemented, with loose tongue and groove connections, to allow in situ assembly and maintenance. To validate the design, numerical simulations were performed using ANSYS workbench and consisted of two stages: 1. during the first stage unsteady fluid flow simulation was performed in conjunction with heat transfer analysis in the insert, copper plate, and water cooling system; 2. during the second stage, the temperature distribution was used to specify thermal strains, and perform transient structural analysis. C1 [Khodak, A.; Titus, P.; Zatz, I.; Nagy, A.; Winkelman, J.; Nazikian, R.] Princeton Univ, PPPL, Princeton, NJ 08543 USA. [Scoville, T.] Gen Atom, San Diego, CA 92121 USA. RP Khodak, A (reprint author), Princeton Univ, PPPL, POB 451, Princeton, NJ 08543 USA. EM akhodak@pppl.gov FU US DOE [DE-AC02-09CH11466] FX This work is supported by the US DOE Contract No. DE-AC02-09CH11466. NR 4 TC 0 Z9 0 U1 0 U2 2 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 373 EP 377 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800029 ER PT J AU Coffey, E Bigelow, T Griffith, I Hanson, G Lumsdaine, A Luttrell, C Rasmussen, D Schaich, C Wolframe, B AF Coffey, Ethan Bigelow, Tim Griffith, Ira Hanson, Greg Lumsdaine, Arnold Luttrell, Claire Rasmussen, David Schaich, Chuck Wolframe, Bill TI ANALYSIS OF COOLING FOR THE ITER ECH WAVEGUIDE TRANSMISSION LINE SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB Finite element analysis calculations are performed to determine the temperature profile in sections of the ITER Electron Cyclotron Heating (ECH) transmission line waveguide. Each aluminum, corrugated waveguide transmission line will transmit up to 1.5 MW of electromagnetic radiation over roughly 200 meters from a 170 GHz gyrotron to heat the plasma in the tokamak The "ridged tube" waveguide has integral water cooling traces which are lined with copper tubing. Each transmission line includes miter bends which may be actively cooled and waveguide couplings, where the waveguide cannot be actively cooled due to coupling hardware. The amount of cooling water available is limited, so determining the required amount of water in the cooling lines is essential. Finite element computational analyses are performed to determine the effect of the heat load and water cooling on the temperature profile of the waveguide in various steady-state cases. C1 [Coffey, Ethan; Bigelow, Tim; Griffith, Ira; Hanson, Greg; Lumsdaine, Arnold; Luttrell, Claire; Rasmussen, David; Schaich, Chuck; Wolframe, Bill] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Coffey, E (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA. EM coffeyen@ornl.gov FU UT-Battelle, LLC under U.S. Department of Energy [DE-AC05-00OR22725] FX This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.govidownloads/doe-publicaccess-plan). NR 10 TC 0 Z9 0 U1 0 U2 3 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 383 EP 387 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800031 ER PT J AU Luttrell, C Bigelow, T Coffey, E Griffith, I Hanson, G Lumsdaine, A Melin, A Schaich, C AF Luttrell, Claire Bigelow, Tim Coffey, Ethan Griffith, Ira Hanson, Greg Lumsdaine, Arnold Melin, Alex Schaich, Chuck TI ANALYSIS OF ITER ECH TRANSMISSION LINE WAVEGUIDE COUPLINGS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB The ITER Electron Cyclotron Heating (ECH) system will produce a high-intensity beam of electromagnetic radiation for plasma heating. A total of 20 MW of power will be transferred from 170 GHz gyrotrons through multiple transmission lines. The transmission lines consist of evacuated, aluminum, circularly corrugated waveguides that will each transmit up to 1.5 MW for up to 3600 seconds. The waveguides, as well as mirror and polarizer components, will be actively water cooled in order to support the heat load from the long-pulse high-power radiation. Transmission lines will be as long as 200 meters, made up of individual lengths of 2 to 4 meter pieces that are joined by couplings. These couplings must retain high vacuum during operation, and maintain a very high degree of straightness between adjacent waveguide pieces. Analyses have been performed to examine various parameters of the design of these couplings, and confirm that stringent criteria are met during installation and operation. Further couplings are used to join the waveguide to other transmission line components, such as miter bends, expansion units, and switches. All of these are analyzed to confirm structural integrity during operation. C1 [Luttrell, Claire; Bigelow, Tim; Coffey, Ethan; Griffith, Ira; Hanson, Greg; Lumsdaine, Arnold; Melin, Alex; Schaich, Chuck] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Luttrell, C (reprint author), Oak Ridge Natl Lab, POB 2008 MS6054, Oak Ridge, TN 37831 USA. EM luttrellcr@ornl.gov FU UT-Battelle, LLC under U.S. Department of Energy [DE-AC0500OR22725] FX This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC0500OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for the United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 6 TC 0 Z9 0 U1 0 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 402 EP 406 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800035 ER PT J AU Smith, M Zhai, Y Loesser, G Wang, W Udintsev, V Giacomin, T Khodak, A Johnson, D Feder, R Klabacha, J AF Smith, M. Zhai, Y. Loesser, G. Wang, W. Udintsev, V. Giacomin, T. Khodak, A. Johnson, D. Feder, R. Klabacha, J. TI ANALYSIS OF ITER UPPER PORT DIAGNOSTIC FIRST WALLS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB The Diagnostic First Walls (DFWs) were designed to handle the plasma nuclear and radiant heating along with electro-magnetic loading induced from plasma disruptions. The DFWs also provide custom viewing apertures for the diagnostics within. Consequently, the DFWs contain numerous complex water cooling channels and are designed per ITER SDC-IC for design by analysis. This paper presents the analyses of the Upper Port DFWs proceeding to a final design review. The finite element analyses (FEAs) performed include neutronics, radiative heating, coupled fluid dynamics and heat transfer, and static and transient structural analysis using the combined multi-physics load conditions. Static structural FEAs performed account for the dynamic amplification effects of the transient load. A detailed bolt analysis was also performed per the ITER SDC-IC bolt evaluation based on reaction loads obtained from the mechanical simulations. Note: Some figures in this paper are in color only in the electronic version C1 [Smith, M.; Zhai, Y.; Loesser, G.; Wang, W.; Khodak, A.; Johnson, D.; Feder, R.; Klabacha, J.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. [Udintsev, V.; Giacomin, T.] ITER Org, F-13115 St Paul Les Durance, France. RP Smith, M (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA. EM msmith@pppl.gov FU US DOE [DE-AC02-09CH11466] FX This work is supported by US DOE contract No. DE-AC02-09CH11466. NR 4 TC 0 Z9 0 U1 0 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 407 EP 411 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800036 ER PT J AU Tresemer, KR Wood, R Feder, R Konkel, L Klabacha, J AF Tresemer, K. R. Wood, R. Feder, R. Konkel, L., Jr. Klabacha, J. TI PRELIMINARY NEUTRONICS ANALYSIS OF THE ITER TOROIDAL INTERFEROMETER AND POLARIMETER DIAGNOSTIC CORNER CUBE RETROREFLECTORS SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB ITER is an international project under construction in France that will demonstrate nuclear fusion at a power plant-relevant scale. The Toroidal Interferometer and Polarimeter (TIP) Diagnostic will be used to measure the plasma electron line density along 5 laser-beam chords. This line-averaged density measurement will be input to the ITER feedback-control system. The TIP is considered the primary diagnostic for these measurements, which are needed for basic ITER machine control. Therefore, system reliability & accuracy is a critical element in TIP's design. There are two major challenges to the reliability of the TIP system. First is the survivability and performance of in-vessel optics and second is maintaining optical alignment over long optical paths and large vessel movements. Both of these issues greatly depend on minimizing the overall distortion due to neutron & gamma heating of the Corner Cube Retroreflectors (CCRs). These are small optical mirrors embedded in five first wall locations around the vacuum vessel, corresponding to certain plasma tangency radii. During the development of the design and location of these CCRs, several iterations of neutronics analyses were performed to determine and minimize the total distortion due to nuclear heating of the CCRs. The CCR corresponding to TIP Channel 2 was chosen for analysis as a good middle-road case, being an average distance from the plasma (of the five channels) and having moderate neutron shielding from its blanket shield housing. Results show that Channel 2 meets the requirements of the TIP Diagnostic, but barely. These results suggest other CCRs might be at risk of exceeding thermal deformation due to nuclear heating. C1 [Tresemer, K. R.; Wood, R.; Feder, R.; Konkel, L., Jr.; Klabacha, J.] Princeton Plasma Phys Lab, Princeton, NJ 08540 USA. RP Tresemer, KR (reprint author), Princeton Plasma Phys Lab, 100 Stellarator Rd, Princeton, NJ 08540 USA. EM ktresemer@pppl.gov FU US DOE [DE-AC02-09CH1146]; PPPL FX This work is supported by US DOE Contract No. DE-AC02-09CH1146. PPPL Prime Contract Number DE-AC02-09CH11466. All US activities are managed by the US ITER Project Office, hosted by Oak Ridge National Laboratory with partner labs Princeton Plasma Physics Laboratory. NR 4 TC 0 Z9 0 U1 0 U2 0 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 412 EP 415 PG 4 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800037 ER PT J AU Titus, PH Dudek, L Smith, M Brooks, A AF Titus, Peter H. Dudek, L. Smith, M. Brooks, A. TI NSTX-U CONSTRUCTION RELATED ANALYSIS ISSUES SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB The National Spherical Torus Experiment Upgrade (NSTX-U) is currently under construction at Princeton Plasma Physics Laboratory (PPPL) It is scheduled to start operations early in 2015. Upgrade designs were analyzed and qualified prior to the beginning of construction, but many issues arose during manufacture and assembly that required adjustments in design and analysis of components. Some designs relied on testing that occurred after final design when the actual material and processes were selected by vendors or in-house shops. Design of some components, like the bus bars, was deferred until field run interferences could be identified. Some components used materials that did not meet original specifications. New materials or processes had to be found and components sometimes needed requalification. PPPL responsible or "Cognizant Engineers" (COG's) and analysts worked closely to work out resolution of issues and perform redesign and reanalysis. Revisions to calculations were prepared and filed. Some significant items addressed during the construction period (or Title III in DOE parlance) are selected for more detailed discussion. C1 [Titus, Peter H.; Dudek, L.; Smith, M.; Brooks, A.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. RP Titus, PH (reprint author), Princeton Plasma Phys Lab, Princeton, NJ 08543 USA. EM ptitus@pppl.gov FU US DOE [DE-AC02-09CH11466] FX This work is supported by US DOE Contract No. DE-AC02-09CH11466 NR 5 TC 0 Z9 0 U1 1 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 416 EP 422 PG 7 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800038 ER PT J AU Kotulski, JD Coats, RS AF Kotulski, Joseph D. Coats, Rebecca S. TI TRANSIENT ELECTROMAGNETIC ANALYSIS OF BLANKET MODULES 14 AND 15 IN DIFFERENT SECTORS OF THE ITER BLANKET SYSTEM DUE TO PLASMA DISRUPTION SO FUSION SCIENCE AND TECHNOLOGY LA English DT Article; Proceedings Paper CT 21st American-Nuclear-Society (ANS) Topical Meeting on the Technology of Fusion Energy (TOFE) CY NOV 10-13, 2014 CL Anaheim, CA SP Amer Nucl Soc, US Dept Energy, Off Fusion Energy Sci AB The ITER blanket system provides shielding of the plasma controlling field coils and vacuum vessel from the plasma heat flux as well as nuclear heating from the plasma. In addition to the thermal requirements the blanket module attachment scheme must withstand the electromagnetic forces that occur during possible plasma disruption events. During a plasma disruption event eddy currents are induced in the blanket module (first wall and shield block) and interact with the large magnetic fields to produce forces which could potentially cause mechanical failure. For this reason the design and qualification of the ITER blanket system requires appropriate high-fidelity electromagnetic simulations that capture the physics of these disruption scenarios. The key features of the analysis procedure will be described including the modeling of the geometry of the blanket modules and the plasma current during disruption. The electromagnetic calculations are performed using the Opera-3d software. This software solves the transient 3D finite element problem from which the eddy currents are calculated. The electromagnetic loads due to these eddy currents are then calculated and translated to the local coordinate system of the blanket module of interest. C1 [Kotulski, Joseph D.; Coats, Rebecca S.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Kotulski, JD (reprint author), Sandia Natl Labs, 1515 Eubank SE,POB 5800, Albuquerque, NM 87185 USA. EM jdkotul@sandia.gov FU Oak Ridge National Laboratory for United States Department of Energy [DE-AC05-00OR22725]; US ITER Project Office FX This work was funded by the US ITER Project Office, Oak Ridge National Laboratory, which is managed and operated by UT-Battelle, LLC for the United States Department of Energy under contract number DE-AC05-00OR22725. NR 5 TC 0 Z9 0 U1 0 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 1536-1055 EI 1943-7641 J9 FUSION SCI TECHNOL JI Fusion Sci. Technol. PD SEP PY 2015 VL 68 IS 2 BP 438 EP 442 PG 5 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5YR UT WOS:000361420800042 ER PT J AU Magnusdottir, L Finsterle, S AF Magnusdottir, Lilja Finsterle, Stefan TI An iTOUGH2 equation-of-state module for modeling supercritical conditions in geothermal reservoirs SO GEOTHERMICS LA English DT Article DE Supercritical water; Magmatic intrusion; High enthalpy fluids; Numerical modeling; iTOUGH2 ID SIMULATION; SYSTEMS AB High enthalpy geothermal fluid is becoming more desirable for energy production with advancing technology. In this study, a new equation-of-state module termed EOS1sc was developed for iTOUGH2, to provide forward and inverse Modeling capabilities at supercritical conditions. As a verification exercise, test cases of five-spot geothermal problems and of a cooling pluton were studied. The IAPWS-IF97 and IAPWS-95 thermodynamic formulations were examined, and results of EOS1sc were compared to other simulators. Advantages of EOS1sc over current geothermal simulators include higher operational range for pressure and temperature, better accuracy, higher computational speed, and/or inverse modeling capabilities. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Magnusdottir, Lilja; Finsterle, Stefan] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Magnusdottir, L (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM lmagnusdottir@lbl.gov RI Finsterle, Stefan/A-8360-2009 OI Finsterle, Stefan/0000-0002-4446-9906 FU Geothermal Research Group (GEORG); U.S. Dept. of Energy [DE-AC02-05CH11231] FX Gratitude goes to the Geothermal Research Group (GEORG) for funding this study. The second author was supported, in part, by the U.S. Dept. of Energy under Contract No. DE-AC02-05CH11231. NR 29 TC 2 Z9 2 U1 0 U2 8 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0375-6505 EI 1879-3576 J9 GEOTHERMICS JI Geothermics PD SEP PY 2015 VL 57 BP 8 EP 17 DI 10.1016/j.geothermics.2015.05.003 PG 10 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA CR3UC UT WOS:000361257600002 ER PT J AU Moradi, A Smits, KM Massey, J Cihan, A McCartney, J AF Moradi, Ali Smits, Kathleen M. Massey, Jacob Cihan, Abdullah McCartney, John TI Impact of coupled heat transfer and water flow on soil borehole thermal energy storage (SBTES) systems: Experimental and modeling investigation SO GEOTHERMICS LA English DT Article DE SBTES systems; Vadose zone; Convective heat transfer; Phase change; Numerical model; Experimental investigation ID HYDRAULIC CONDUCTIVITY; TEMPERATURE-GRADIENTS; SEASONAL STORAGE; PHASE-CHANGE; MOISTURE; PERFORMANCE; EXCHANGERS; MOVEMENT; PRESSURE; EQUATION AB A promising energy storage option is to inject and store heat generated from renewable energy sources in geothermal borehole arrays to form soil-borehole thermal energy storage (SBTES) systems. Although it is widely recognized that the movement of water in liquid and vapor forms through unsaturated soils is closely coupled to heat transfer, these coupled processes have not been considered in modeling of SBTES systems located in the vadose zone. Instead, previous analyses have assumed that the soil is a purely conductive medium with constant hydraulic and thermal properties. Numerical modeling tools that are available to consider these coupled processes have not been applied to SBTES systems partly due to the scarcity of field or laboratory data needed for validation. The goal of this work is to test different conceptual and mathematical formulations that are used in heat and mass transfer theories and determine their importance in modeling SBTES systems. First, a non-isothermal numerical model that simulates coupled heat, water vapor and liquid water flux through soil and considers non-equilibrium liquid/gas phase change was adopted to simulate SBTES systems. Next, this model was used to investigate different coupled heat transfer and water flow using nonisothermal hydraulic and thermal constitutive models. Data collected from laboratory-scale tank tests involving heating of an unsaturated sand layer were used to validate the numerical simulations. Results demonstrate the need to include thermally induced water flow in modeling efforts as well as convective heat transfer, especially when modeling unsaturated flow systems. For the boundary conditions and soil types considered, convective heat flux arising from thermally induced water flow was greater than heat transfer due to conductive heat flux alone. Although this analysis needs to be applied to the geometry and site conditions for SBTES systems in the vadose zone, this observation indicates that thermally induced water flow can have significant effects on the efficiency of heat injection and extraction. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Moradi, Ali; Smits, Kathleen M.; Massey, Jacob] Colorado Sch Mines, Dept Civil & Environm Engn, Ctr Expt Study Subsurface Environm Proc CESEP, Golden, CO 80401 USA. [Cihan, Abdullah] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [McCartney, John] Univ Calif San Diego, Dept Struct Engn, San Diego, CA 92103 USA. RP Moradi, A (reprint author), Colorado Sch Mines, Dept Civil & Environm Engn, Ctr Expt Study Subsurface Environm Proc CESEP, Golden, CO 80401 USA. EM amoradig@mines.edu RI Cihan, Abdullah/D-3704-2015 FU National Science Foundation (NSF) Sustainable Energy Pathways (SEP) Collaborative Project [CMMI-1230544] FX This research was funded by National Science Foundation (NSF) Sustainable Energy Pathways (SEP) Collaborative Project Award Number CMMI-1230544. The content is solely the responsibility of the authors and does not necessarily represent the official views of the National Science Foundation (NSF). NR 71 TC 6 Z9 6 U1 3 U2 19 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0375-6505 EI 1879-3576 J9 GEOTHERMICS JI Geothermics PD SEP PY 2015 VL 57 BP 56 EP 72 DI 10.1016/j.geothermics.2015.05.007 PG 17 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA CR3UC UT WOS:000361257600006 ER PT J AU Pandey, SN Chaudhuri, A Rajaram, H Kelkar, S AF Pandey, S. N. Chaudhuri, A. Rajaram, H. Kelkar, S. TI Fracture transmissivity evolution due to silica dissolution/precipitation during geothermal heat extraction SO GEOTHERMICS LA English DT Article DE Geothermal energy; Enhanced geothermal systems (EGS); Injectivity; Amorphous silica; Dissolution/precipitation; Heterogeneous reservoir; Correlation length ID REACTIVE TRANSPORT; AMORPHOUS SILICA; ROCK FRACTURES; RESERVOIR; ENERGY; PERMEABILITY; INJECTION; SYSTEM; IMPACT; FIELD AB We present thermo-hydro-chemical simulations of silicic geothermal reservoirs over similar to 20 year durations. For injection of undersaturated or oversaturated water with respect to the solubility of amorphous silica, the highest rates of reactive alteration occur at some distance away from the injection well. This is largely because the temperature dependence of the reaction rate plays a much greater role than temperature dependent solubility. For oversaturated injection, precipitation occurs in a band, confining the flow system to smaller areas. For undersaturated injection, dissolution causes permeability growth far from the injection well, resulting in longer flowpaths that prevent short-circuits, which implies favorable conditions for sustained energy production. Initial permeability heterogeneity influences reservoir response significantly only when the correlation lengths are of the order of 1/10th of the fracture size or more. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Pandey, S. N.; Chaudhuri, A.] Indian Inst Technol, Dept Appl Mech, Madras 600036, Tamil Nadu, India. [Rajaram, H.] Univ Colorado, Dept Civil Environm & Architectural Engn, Boulder, CO 80309 USA. [Kelkar, S.] Los Alamos Natl Lab, Computat Earth Sci Grp, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. RP Chaudhuri, A (reprint author), Indian Inst Technol, Dept Appl Mech, Madras 600036, Tamil Nadu, India. EM abhijit.chaudhuri@iitm.ac.in FU MHRD, Government of India FX The authors wish to thank Dr. J. Moore and two anonymous reviewers for their constructive comments, which helped to improve the quality of the paper. The first author is thankful to the MHRD, Government of India, for providing the fellowship to pursue PhD at Indian Institute of Technology Madras, Chennai, India. NR 37 TC 4 Z9 4 U1 2 U2 10 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0375-6505 EI 1879-3576 J9 GEOTHERMICS JI Geothermics PD SEP PY 2015 VL 57 BP 111 EP 126 DI 10.1016/j.geothermics.2015.06.011 PG 16 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA CR3UC UT WOS:000361257600011 ER PT J AU Chen, T Huang, LJ AF Chen, Ting Huang, Lianjie TI Directly imaging steeply-dipping fault zones in geothermal fields with multicomponent seismic data SO GEOTHERMICS LA English DT Article DE Steeply-dipping fault; Seismic imaging; Elastic reverse-time migration; Wavefield separation; Geothermal exploration; Poynting vector ID REVERSE-TIME-MIGRATION; WAVE-EQUATION; FLUID-FLOW; EXPLORATION; SEPARATION AB For characterizing geothermal systems, it is important to have clear images of steeply-dipping fault zones because they may confine the boundaries of geothermal reservoirs and influence hydrothermal flow. Elastic reverse-time migration (ERTM) is the most promising tool for subsurface imaging with multicomponent seismic data. However, conventional ERTM usually generates significant artifacts caused by the cross correlation of undesired wavefields and the polarity reversal of shear waves. In addition, it is difficult for conventional ERTM to directly image steeply-dipping fault zones. We develop a new ERTM imaging method in this paper to reduce these artifacts and directly image steeply-dipping fault zones. In our new ERTM method, forward-propagated source wavefields and backward-propagated receiver wavefields are decomposed into compressional (P) and shear (S) components. Each component of these wavefields is separated into left- and right-going, or downgoing and upgoing waves. The cross correlation imaging condition is applied to the separated wavefields along opposite propagation directions. For converted waves (P-to-S or S-to-P), the polarity correction is applied to the separated wavefields based on the analysis of Poynting vectors. Numerical imaging examples of synthetic seismic data demonstrate that our new ERTM method produces high-resolution images of steeply-dipping fault zones. Published by Elsevier Ltd. C1 [Chen, Ting; Huang, Lianjie] Los Alamos Natl Lab, Geophys Grp, Los Alamos, NM 87545 USA. RP Chen, T (reprint author), Los Alamos Natl Lab, MS D446, Los Alamos, NM 87545 USA. EM tchen@lanl.gov; ljh@lanl.gov OI Chen, Ting/0000-0002-9599-871X FU Geothermal Technologies Program of the U.S. Department of Energy [DE-AC52-06NA25396] FX This work was supported by the Geothermal Technologies Program of the U.S. Department of Energy through contract DE-AC52-06NA25396 to Los Alamos National Laboratory. The computation was performed on super-computers provided by the Institutional Computing Program of Los Alamos National Laboratory. We thank James Echols for his help in building the velocity model for the Soda Lake geothermal site. The model is built in reference to a time migration result provided by Magma Energy (U.S.) Corp. We thank Kenneth Hanson of Los Alamos National Laboratory for his help in refining this manuscript, Associate Editor Joseph Moore and two anonymous reviewers for their valuable comments. NR 43 TC 0 Z9 0 U1 3 U2 8 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0375-6505 EI 1879-3576 J9 GEOTHERMICS JI Geothermics PD SEP PY 2015 VL 57 BP 238 EP 245 DI 10.1016/j.geothermics.2015.07.003 PG 8 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA CR3UC UT WOS:000361257600021 ER PT J AU Gasperikova, E Rosenkjaer, GK Arnason, K Newman, GA Lindsey, NJ AF Gasperikova, Erika Rosenkjaer, Gudni K. Arnason, Knutur Newman, Gregory A. Lindsey, Nathaniel J. TI Resistivity characterization of the Krafla and Hengill geothermal fields through 3D MT inverse modeling SO GEOTHERMICS LA English DT Article DE Magnetotellurics; 3D inversion; Geothermal; Iceland; Krafla; Hengill ID ELECTROMAGNETIC METHODS; WELL IDDP-1; ICELAND; EVOLUTION; VOLCANO AB Krafla and Hengill volcanic complexes, located 300 km apart, are both known as high-temperature geothermal systems located within neo-volcanic zones of Iceland. This paper demonstrates the utilization of three-dimensional (3D) magnetotelluric (MT) inversions from three different inverse modeling algorithms, which leads to characterizing the electrical resistivity structure of geothermal reservoirs with a much greater level of confidence in accuracy and resolution than if a single algorithm was employed in the data interpretation. These are the first 3D MT inversions of a Krafla MT dataset. The inverted model of electrical resistivity is a classic example of a high-temperature hydrothermal system, with a highly resistive near-surface layer, identified as unaltered porous basalt, overlying a low resistivity cap corresponding to the smectite zeolite zone. This layer is in turn underlain by a more resistive zone, identified as the epidote chlorite zone, also called the resistive core, which is often associated with production of geothermal fluids. The electrical structure in the upper 1-2 km does not correlate with lithology but with alteration mineralogy. At the location of the IDDP-1 well, which encountered magma at 2.1 km depth, the resistivity image shows high resistivity, most likely due to the epidote chlorite geology and the presence of deeper superheated or supercritical fluids. Two km northwest of the well, however, an intrusive low-resistivity feature is imaged rising from depth, and a plausible interpretation is that of a magma intrusion. One possible explanation for the magma encounter at the IDDP-1 well is the existence of pathways or fissures connected to the magma chamber and intersected by the well. The MT response to these magma pathways is not discernible in the existing data, perhaps because this magma volume is below the threshold of resolvability. The electrical resistivity structure of the Hengill geothermal area also reveals characteristic features of a high temperature geothermal system with two low-resistivity layers. The nature of the uppermost low-resistivity layer and the increasing resistivity below it is attributed to hydrothermal mineral alteration, while the nature of the deep low-resistivity layer, centered over the northeast, is not yet well understood. The geothermal system in the northeast area appears to be shallower than the system manifested in the southwest. 3D MT inversions of Krafl a and Hengill data sets show that knowledge of the subsurface electrical resistivity contributes substantially to a better understanding of complex geothermal systems. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Gasperikova, Erika; Newman, Gregory A.; Lindsey, Nathaniel J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Rosenkjaer, Gudni K.; Arnason, Knutur] ISOR Iceland GeoSurvey, IS-108 Reykjavik, Iceland. [Rosenkjaer, Gudni K.] Univ British Columbia, Vancouver, BC V6T 1Z4, Canada. RP Gasperikova, E (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS74R316C, Berkeley, CA 94720 USA. EM egasperikova@lbl.gov RI Newman, Gregory/G-2813-2015; Gasperikova, Erika/D-1117-2015 OI Gasperikova, Erika/0000-0003-1553-4569 FU U.S. Department of Energy Geothermal Program Office [GT-480010-19823-10]; Office of Basic Energy Sciences [DE-AC02-05CH11231]; Iceland Geosurvey and Geothermal Research Group GEORG FX This work was carried out at Lawrence Berkeley National Laboratory, with funding provided by the U.S. Department of Energy Geothermal Program Office under contract GT-480010-19823-10, and Office of Basic Energy Sciences under contract DE-AC02-05CH11231. Funding for G.K. Rosenkjaer and K. Arnason was provided by Iceland Geosurvey and Geothermal Research Group GEORG. We would like to thank three anonymous reviewers for suggestions and comments that improved this manuscript. NR 39 TC 4 Z9 4 U1 1 U2 22 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0375-6505 EI 1879-3576 J9 GEOTHERMICS JI Geothermics PD SEP PY 2015 VL 57 BP 246 EP 257 DI 10.1016/j.geothermics.2015.06.015 PG 12 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA CR3UC UT WOS:000361257600022 ER PT J AU Rosenkjaer, GK Gasperikova, E Newman, GA Arnason, K Lindsey, NJ AF Rosenkjaer, Gudni Karl Gasperikova, Erika Newman, Gregory A. Arnason, Knutur Lindsey, Nathaniel J. TI Comparison of 3D MT inversions for geothermal exploration: Case studies for Krafla and Hengill geothermal systems in Iceland SO GEOTHERMICS LA English DT Article DE Magnetotellurics; 3D inversion; Geothermal; Iceland; Krafla; Hengill ID 3-DIMENSIONAL MAGNETOTELLURIC INVERSION; FIELD AB The magnetotelluric (MT) method is important for exploration of geothermal systems. The information on the Earth's resistivity obtained with MT methods has been valuable in imaging the hydrothermal alteration of such systems. Given its ability to recover complex resistivity models for the Earth, three-dimensional (3D) MT inversion has become a common practice in geothermal exploration. However, 3D inversion is a time-consuming a nd complicated procedure that relies on computer algorithms to search for a model that can explain the measured data to a sufficient level. Furthermore, many elements of inversion require input from the practitioner, which can easily bias the results. Consequently, final 3D MT results depend on various factors, including the inversion code, the model mesh used to represent the Earth, data quality and processing, and constraints imposed during the inversion procedure. In this paper, to explore how this variability in 3D MT modeling impacts the final model, we invert MT data sets from the Krafla and Hengill geothermal areas in Iceland, using three different inversion codes. In each case, the modelers had the freedom to select a subset of the data and implement the inversion for the respective code in an optimized way. We compare the results from all the inversion codes, as well as consider the setup and assumptions made during the inversion process, all of which helps enhance the robustness and quality of the results. The comparison is done in multiple ways, using visual comparison of the recovered resistivity models, as well as comparing the structural similarities of the models by employing a structural correlation metric based on cross-gradients and other types of metrics for structural correlation. This approach highlights structures that are common in all three models, and implies that these structures are independent of the inversion code and necessary to fit the data. All modeling results from both Krafla and Hengill are consistent to first order, recovering a conductive layer on top of a resistive core typical of high temperature geothermal systems. For Hengill, the models show strong structural agreement, with all inversions recovering a moderately layered resistivity model but adding detail to previous work done in the area. Major differences are found in areas with coarse data coverage and hence questionable model resolution. Where the recovered structures in different models coincide, our confidence that these structures are well-constrained by the data is elevated, in spite of the different setup and assumptions in the codes these structures are required; so they can be interpreted in terms of geology with more certainty. Results from Krafla are not as consistent as results for Hengill, related in part to the Krafla data being nosier than the Hengill data. The models from Krafla have coinciding larger structures, but small-scale structures there are less coherent. One of the consistent structures in all the models is a conductive zone reaching from a depth of 5 km to shallower depths in the northern part of the area. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Rosenkjaer, Gudni Karl] Univ British Columbia, Vancouver, BC V6T 1Z4, Canada. [Gasperikova, Erika; Newman, Gregory A.; Lindsey, Nathaniel J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Rosenkjaer, Gudni Karl; Arnason, Knutur] Iceland Geosurvey, IS-108 Reykjavik, Iceland. RP Rosenkjaer, GK (reprint author), Univ British Columbia, 6339 Stores Rd, Vancouver, BC V6T 1Z4, Canada. EM grosenkj@eos.ubc.ca RI Gasperikova, Erika/D-1117-2015 OI Gasperikova, Erika/0000-0003-1553-4569 FU Geothermal Research Group GEORG; Lawrence Berkeley National Laboratory; US Department of Energy Geothermal Program Office [GT-480010-19823-10]; Office of Basic Energy Sciences [DE-AC02-05CH11231] FX This work was carried out at University of British Columbia and Iceland Geosurvey, with funding provided by Geothermal Research Group GEORG; and at Lawrence Berkeley National Laboratory, with funding provided by the US Department of Energy Geothermal Program Office under contract GT-480010-19823-10, and Office of Basic Energy Sciences under Award No. DE-AC02-05CH11231. We also want thank three anonymous reviewers for the valuable comments and suggestions to improve the manuscript. NR 25 TC 2 Z9 2 U1 6 U2 11 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0375-6505 EI 1879-3576 J9 GEOTHERMICS JI Geothermics PD SEP PY 2015 VL 57 BP 258 EP 274 DI 10.1016/j.geothermics.2015.06.001 PG 17 WC Energy & Fuels; Geosciences, Multidisciplinary SC Energy & Fuels; Geology GA CR3UC UT WOS:000361257600023 ER PT J AU Javedani, JB Houck, TL Poole, BR White, AD AF Javedani, J. B. Houck, T. L. Poole, B. R. White, A. D. TI The Application of Kiuttu's Formulation to Study Coaxial Flux Compression Generators SO IEEE TRANSACTIONS ON PLASMA SCIENCE LA English DT Article DE Coaxial magnetic flux compression generators; pulsed power; vector potential; ohmic losses; magnetic diffusion AB A class of flux compression generators (FCGs) is based on the compression of the cross-sectional area of a coaxial geometry where the current flows along the outer conductor and returns through the inner conductor. This compression causes an increase in current since magnetic flux must be conserved. Kiuttu's inductive electric-field formulation is a powerful tool for the conceptual design of coaxial FCGs. The usefulness of this formulation is demonstrated in this paper for a simplified geometry using a finite-element partial differential equation solver (FlexPDE) for calculation of the inductive electric field. A time-varying applied current or a moving surface creates the nonconservative electric field. Losses due to diffusion of magnetic flux into conducting surfaces can also be accounted for and modeled in this setting. This analytical-computational approach serves as an important step in validating the magnetohydrodynamic (MHD) portion of the complex multiphysics parallel Lawrence Livermore code, Arbitrary Lagrangian-Eulerian (ALE3D). The nonintuitive boundary conditions involved in solving the otherwise straightforward partial differential equations are described in detail and illustrated in a simple model. The physical parameters used in the simulations are not based on a specific design. C1 [Javedani, J. B.; Houck, T. L.; Poole, B. R.; White, A. D.] Lawrence Livermore Natl Lab, US Dept Energy, Livermore, CA 94550 USA. RP Javedani, JB (reprint author), Lawrence Livermore Natl Lab, US Dept Energy, Livermore, CA 94550 USA. EM javedani1@llnl.gov; houck1@llnl.gov; poole1@llnl.gov; White210@llnl.gov FU U.S. Department of Energy [DE-AC52-07NA27344] FX This work was supported by the U.S. Department of Energy under Contract DE-AC52-07NA27344. NR 2 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 0093-3813 EI 1939-9375 J9 IEEE T PLASMA SCI JI IEEE Trans. Plasma Sci. PD SEP PY 2015 VL 43 IS 9 BP 3339 EP 3343 DI 10.1109/TPS.2015.2454447 PN 2 PG 5 WC Physics, Fluids & Plasmas SC Physics GA CR7KX UT WOS:000361529600031 ER PT J AU Ampleford, DJ Bland, SN Jennings, CA Lebedev, SV Chittenden, JP McBride, RD Jones, B Serrano, JD Cuneo, ME Hall, GN Suzuki-Vidal, F Bott-Suzuki, SC AF Ampleford, David J. Bland, Simon N. Jennings, Christopher A. Lebedev, Sergey V. Chittenden, Jeremy P. McBride, Ryan D. Jones, Brent Serrano, Jason D. Cuneo, Michael E. Hall, Gareth N. Suzuki-Vidal, Francisco Bott-Suzuki, Simon C. TI Investigating Radial Wire Array Z-Pinches as a Compact X-Ray Source on the Saturn Generator SO IEEE TRANSACTIONS ON PLASMA SCIENCE LA English DT Article DE Inertial Confinement Fusion; Plasma pinch; Radial Wire array Z-pinches ID INERTIAL CONFINEMENT FUSION; DRIVEN HOHLRAUMS; POWER; PHYSICS AB Radial wire array Z-pinches, where wires are positioned radially outward from a central cathode to a concentric anode, can act as a compact bright X-ray source that could potentially be used to drive a hohlraum. Experiments were performed on the 7-MA Saturn generator using radial wire arrays. These experiments studied a number of potential risks in scaling radial wire arrays up from the 1-MA level, where they have been shown to be a promising compact X-ray source. Data indicate that at 7 MA, radial wire arrays can radiate similar to 9 TW with 10-ns full-width at half-maximum from a compact pinch. C1 [Ampleford, David J.; Jennings, Christopher A.; McBride, Ryan D.; Jones, Brent; Serrano, Jason D.; Cuneo, Michael E.] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Bland, Simon N.; Lebedev, Sergey V.; Chittenden, Jeremy P.; Suzuki-Vidal, Francisco] Univ London Imperial Coll Sci Technol & Med, London SW7 2BW, England. [Hall, Gareth N.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Bott-Suzuki, Simon C.] Univ Calif San Diego, La Jolla, CA 92093 USA. RP Ampleford, DJ (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM damplef@sandia.gov; sn.bland@imperial.ac.uk; cjennin@sandia.gov; s.lebedev@imperial.ac.uk; j.chittenden@imperial.ac.uk; rdmcbri@sandia.gov; bmjones@sandia.gov; jdserra@sandia.gov; mecuneo@sandia.gov; gareth.hall@imperial.ac.uk; f.suzuki@imperial.ac.uk; sbottsuzuki@ucsd.edu FU Sandia's Laboratory Directed Research and Development Program [117862]; U.S. Department of Energy's (DOE's) National Nuclear Security Administration [DE-AC04-94AL85000]; National Nuclear Security Administration through DOE [DE-FC03-02NA00057]; Engineering and Physical Sciences Research Council FX This work was supported by the Sandia's Laboratory Directed Research and Development Program under Project 117862. 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 (DOE's) National Nuclear Security Administration under Contract DE-AC04-94AL85000. The work of S.N. Bland, S.V. Lebedev, J.P. Chittenden, G.N. Hall, and F. Suzuki-Vidal was supported in part by the National Nuclear Security Administration through DOE Cooperative Agreement under Grant DE-FC03-02NA00057 and in part by the Engineering and Physical Sciences Research Council. NR 32 TC 0 Z9 0 U1 2 U2 6 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 SEP PY 2015 VL 43 IS 9 BP 3344 EP 3352 DI 10.1109/TPS.2015.2436339 PN 2 PG 9 WC Physics, Fluids & Plasmas SC Physics GA CR7KX UT WOS:000361529600032 ER PT J AU Kennedy, DJ Mayer, BP Baker, SE Valdez, CA AF Kennedy, Daniel J. Mayer, Brian P. Baker, Sarah E. Valdez, Carlos A. TI Kinetics and speciation of paraoxon hydrolysis by zinc(II)-azamacrocyclic catalysts SO INORGANICA CHIMICA ACTA LA English DT Article DE Pesticides; Organophosphorus; Hydrolysis; Catalysis; Zinc; Phosphotriester ID NERVE AGENT VX; CARBONIC-ANHYDRASE; ZINC(II) COMPLEX; ALKALINE-HYDROLYSIS; MACROCYCLIC LIGAND; REACTION PATHWAYS; ENERGY BARRIERS; MODEL; PHOSPHATE; ESTERS AB Four Zn2+-azamacrocyclic complexes were investigated for their ability to catalyze the hydrolysis of the toxic organophosphate (OP) pesticide diethyl paraoxon. Of the four complexes studied, Zn2+-1,5,9-triazacyclododecane (Zn2+-[12]aneN(3)) was found to be the most effective catalyst with a pseudo-first order reaction rate of k = 6.08 +/- 0.23 x 10(-4) min(-1). Using P-31 nuclear magnetic resonance (NMR) spectroscopy, the two products diethyl phosphate (DEP) and ethyl (4-nitrophenyl) phosphate (E4NPP) were identified for both catalyzed and background hydrolysis of paraoxon. Reaction rate and selectivity for formation of the non-toxic DEP were observed to correlate with catalyst pK(a). The rate of formation of toxic E4NPP, however, was independent of both the presence and nature of the catalyst. The potential roles of buffer concentration and product inhibition were also investigated. Background hydrolysis at elevated reaction temperatures (50 degrees C) displayed no preference for DEP over that of E4NPP despite substantial differences between the characteristics (i.e., pK(a) values) of the two leaving groups (ethoxide vs. 4-nitrophenoxide anions). As with previous observations of these types of metal-catalyzed hydrolyses, we invoke the formation of a trigonal bipyramidal-like transition state involving a Zn-coordinated phosphate bond, with the leaving group at the apical position and the incoming HO- anion approaching from the opposite end. Kinetic rates for catalytic hydrolysis display an overwhelming propensity for DEP formation, and suggest the importance of steric restrictions on transition state structure, namely a concerted arrangement of the azamacrocycle in opposition to the bulky 4-nitrophenoxy group. (C) 2015 Elsevier B.V. All rights reserved. C1 [Kennedy, Daniel J.; Mayer, Brian P.; Valdez, Carlos A.] Lawrence Livermore Natl Lab, Forens Sci Ctr, Livermore, CA 94550 USA. [Kennedy, Daniel J.; Mayer, Brian P.; Baker, Sarah E.; Valdez, Carlos A.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA. RP Valdez, CA (reprint author), Lawrence Livermore Natl Lab, Forens Sci Ctr, 7000 East Ave,L-091, Livermore, CA 94550 USA. EM valdez11@llnl.gov FU U.S. Department of Energy, Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Lawrence Livermore National Laboratory [14-ERD-048]; United States government 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 support from Lawrence Livermore National Laboratory (14-ERD-048). This document (LLNL-JRNL-663756) was prepared as an account of work sponsored by an agency of the United States government. Neither the United States government nor Lawrence Livermore National Security, LLC, 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 Lawrence Livermore National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the United States government or Lawrence Livermore National Security, LLC, and shall not be used for advertising or product endorsement purposes. NR 36 TC 1 Z9 1 U1 5 U2 20 PU ELSEVIER SCIENCE SA PI LAUSANNE PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND SN 0020-1693 EI 1873-3255 J9 INORG CHIM ACTA JI Inorg. Chim. Acta PD SEP 1 PY 2015 VL 436 BP 123 EP 131 DI 10.1016/j.ica.2015.07.035 PG 9 WC Chemistry, Inorganic & Nuclear SC Chemistry GA CR2VB UT WOS:000361187700015 ER PT J AU Wang, LC Stowers, KJ Zugic, B Personick, ML Biener, MM Biener, J Friend, CM Madix, RJ AF Wang, Lu-Cun Stowers, Kara J. Zugic, Branko Personick, Michelle L. Biener, Monika M. Biener, Juergen Friend, Cynthia M. Madix, Robert J. TI Exploiting basic principles to control the selectivity of the vapor phase catalytic oxidative cross-coupling of primary alcohols over nanoporous gold catalysts SO JOURNAL OF CATALYSIS LA English DT Article DE Nanoporous gold; Oxidation; Methyl ester synthesis; Selectivity; Reaction mechanism; Heterogeneous catalysis ID OXYGEN-ADSORPTION; AEROBIC OXIDATION; MOLECULAR-OXYGEN; ATOMIC OXYGEN; CO OXIDATION; FORMIC-ACID; AU(110) SURFACE; LOW-TEMPERATURE; METALLIC GOLD; METHANOL AB Achieving high selectivity for high volume chemical synthesis is important for lowering energy consumption through reduction in waste. We report the selective synthesis of methyl esters-methyl acetate and methyl butyrate-through catalytic O-2-assisted cross-coupling of methanol with ethanol or 1-butanol using activated, support-free nanoporous gold (npAu). Both well-controlled studies on ingots in UHV and experiments under ambient pressure catalytic conditions on both ingots and microspherical hollow shell catalysts reveal guiding principles for controlling selectivity. Under UHV conditions, the ester products of the cross-coupling of methanol with both ethanol and 1-butanol evolve near room temperature in temperature-programmed reaction studies, indicating that the reactions occur facilely. Under steady-state catalytic operation, high stable activity was observed for cross-coupling in flowing gaseous reactant mixtures at atmospheric pressure and 423 K with negligible combustion. Optimum selectivity for cross-coupling is obtained in methanol-rich mixtures due to a combination of two factors: (1) the relative coverage of the respective alkoxys and (2) the relative facility of their beta-H elimination. The relative coverage of the alkoxys is governed by van der Waal's interactions between the alkyl groups and the surface; here, we demonstrate the importance of these weak interactions in a steady-state catalytic process. (C) 2015 Elsevier Inc. All rights reserved. C1 [Wang, Lu-Cun; Stowers, Kara J.; Zugic, Branko; Personick, Michelle L.; Friend, Cynthia M.] Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. [Friend, Cynthia M.; Madix, Robert J.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA. [Biener, Monika M.; Biener, Juergen] Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, Livermore, CA 94550 USA. RP Friend, CM (reprint author), Harvard Univ, Dept Chem & Chem Biol, Cambridge, MA 02138 USA. EM friend@fas.harvard.edu RI Wang, Lu-Cun/K-2632-2014 OI Wang, Lu-Cun/0000-0002-4930-8618 FU Integrated Mesoscale Architectures for Sustainable Catalysis, an Energy Frontier Research Center - U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012573]; U.S. Department of Energy by LLNL [DE-AC52-07NA27344] FX This work was supported as part of the Integrated Mesoscale Architectures for Sustainable Catalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award # DE-SC0012573. Work at LLNL was performed under the auspices of the U.S. Department of Energy by LLNL under Contract DE-AC52-07NA27344. NR 51 TC 15 Z9 16 U1 9 U2 58 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD SEP PY 2015 VL 329 BP 78 EP 86 DI 10.1016/j.jcat.2015.04.022 PG 9 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA CR3RM UT WOS:000361250800008 ER PT J AU Palomino, RM Magee, JW Llorca, J Senanayake, SD White, MG AF Palomino, Robert M. Magee, Joseph W. Llorca, Jordi Senanayake, Sanjaya D. White, Michael G. TI The effect of Fe-Rh alloying on CO hydrogenation to C2+ oxygenates SO JOURNAL OF CATALYSIS LA English DT Article DE Ethanol synthesis; Bimetallic catalysts; CO hydrogenation ID FISCHER-TROPSCH SYNTHESIS; REDUCED RH/TIO2 CATALYSTS; SYNTHESIS GAS; SUPPORTED RHODIUM; ETHANOL SYNTHESIS; EXAFS EVIDENCE; IN-SITU; SYNGAS; IRON; PARTICLES AB A combination of reactivity and structural studies using X-ray diffraction (XRD), pair distribution function (PDF), and transmission electron microscopy (TEM) was used to identify the active phases of Fe-modified Rh/TiO2 catalysts for the synthesis of ethanol and other C2+ oxygenates from CO hydrogenation. XRD and TEM confirm the existence of Fe-Rh alloys for catalyst with 1-7 wt% Fe and similar to 2 wt% Rh. Rietveld refinements show that FeRh alloy content increases with Fe loading up to similar to 4 wt%, beyond which segregation to metallic Fe becomes favored over alloy formation. Catalysts that contain Fe metal after reduction exhibit some carburization as evidenced by the formation of small amounts of Fe3C during CO hydrogenation. Analysis of the total Fe content of the catalysts also suggests the presence of FeOx also increased under reaction conditions. Reactivity studies show that enhancement of ethanol selectivity with Fe loading is accompanied by a significant drop in CO conversion. Comparison of the XRD phase analyses with selectivity suggests that higher ethanol selectivity is correlated with the presence of Fe-Rh alloy phases. Overall, the interface between Fe and Rh serves to enhance the selectivity of ethanol, but suppresses the activity of the catalyst which is attributed to the blocking or modifying of Rh active sites. (C) 2015 Elsevier Inc. All rights reserved. C1 [Palomino, Robert M.; Magee, Joseph W.; White, Michael G.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Senanayake, Sanjaya D.; White, Michael G.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Llorca, Jordi] Tech Univ Catalonia, Inst Energy Technol, Barcelona 08028, Spain. [Llorca, Jordi] Tech Univ Catalonia, Ctr Res NanoEngn, Barcelona 08028, Spain. RP White, MG (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM mgwhite@bnl.gov RI Senanayake, Sanjaya/D-4769-2009; OI Senanayake, Sanjaya/0000-0003-3991-4232; Palomino, Robert/0000-0003-4476-3512 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0012704] FX This work was supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-SC0012704. The XRD and PDF data were taken at the National Synchrotron Light Source, which is a DOE Office of Science User Facility located at Brookhaven National Laboratory. R.P. and M.G.W. would like to acknowledge Charles T. Black at the Center for Functional Nanomaterials at Brookhaven National Laboratory for helpful discussions and assistance in catalysts' syntheses. J.L. is Serra Hunter Fellow and is grateful to ICREA Academia program. NR 41 TC 7 Z9 7 U1 9 U2 50 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD SEP PY 2015 VL 329 BP 87 EP 94 DI 10.1016/j.jcat.2015.04.033 PG 8 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA CR3RM UT WOS:000361250800009 ER PT J AU Schimming, SM Foo, GS LaMont, OD Rogers, AK Yung, MM D'Amico, AD Sievers, C AF Schimming, Sarah M. Foo, Guo Shiou LaMont, Onaje D. Rogers, Allyson K. Yung, Matthew M. D'Amico, Andrew D. Sievers, Carsten TI Kinetics of hydrogen activation on ceria-zirconia SO JOURNAL OF CATALYSIS LA English DT Article DE Deuterium; Isotopic exchange; Hydrogenation; Dissociative adsorption; Hydrodeoxygenation; Oxygen storage capacity ID OXIDE FUEL-CELLS; ALUMINA-SUPPORTED PALLADIUM; SURFACE-AREA CERIA; GAS SHIFT REACTION; ISOTOPIC EXCHANGE; TRANSPORT-PROPERTIES; CATALYTIC-ACTIVITY; REDOX BEHAVIOR; MIXED OXIDES; X-RAY AB Ceria-zirconias are popular catalysts and supports for metal particles. Even without supported metal particles, these materials are active for hydrogenation and hydrodeoxygenation reactions, where oxygen vacancies serve as the active site. To gain a detailed understanding of the ability of ceria-based catalysts to dissociatively adsorb hydrogen, H-2-D-2 exchange is studied as a test reaction. The density of exchangeable hydrogen per surface area approaches the values for typical metal surfaces. Below 250 degrees C, H-2-D-2 exchange occurs at oxygen vacancies with an activation energy of ca. 24 kJ mol(-1). At higher temperatures, additional sites at the edges of ceria-zirconia crystallites contribute to the reaction. The kinetics and the density of active sites for dissociative adsorption of hydrogen are correlated with physicochemical properties of the catalysts. Specifically, the crystallite size has a strong influence on the reactivity of different samples. (C) 2015 Elsevier Inc. All rights reserved. C1 [Schimming, Sarah M.; Foo, Guo Shiou; LaMont, Onaje D.; Rogers, Allyson K.; Sievers, Carsten] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. [Schimming, Sarah M.; Sievers, Carsten] Georgia Inst Technol, Renewable Bioprod Inst, Atlanta, GA 30332 USA. [LaMont, Onaje D.; D'Amico, Andrew D.] Micromerit Instrument Corp, Norcross, GA 30093 USA. [Rogers, Allyson K.; Yung, Matthew M.] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Sievers, C (reprint author), Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr NW, Atlanta, GA 30332 USA. EM carsten.sievers@chbe.gatech.edu OI Foo, Guo Shiou/0000-0003-0807-5878 FU Renewable Bioproducts Institute at the Georgia Institute of Technology; International Paper; NewPage Corporation FX The authors would like to thank Allison R. Rogers for XRD measurements and Jessica Ewbank and Tiorra Ross for experimental help. Financial assistance from the Renewable Bioproducts Institute at the Georgia Institute of Technology, International Paper, and NewPage Corporation is gratefully acknowledged. Jose Rodriguez is acknowledged for a helpful discussion. NR 77 TC 12 Z9 12 U1 15 U2 59 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD SEP PY 2015 VL 329 BP 335 EP 347 DI 10.1016/j.jcat.2015.05.027 PG 13 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA CR3RM UT WOS:000361250800032 ER PT J AU Chen, HY Wei, ZH Kollar, M Gao, F Wang, YL Szanyi, J Peden, CHF AF Chen, Hai-Ying Wei, Zhehao Kollar, Marton Gao, Feng Wang, Yilin Szanyi, Janos Peden, Charles H. F. TI A comparative study of N2O formation during the selective catalytic reduction of NOx with NH3 on zeolite supported Cu catalysts SO JOURNAL OF CATALYSIS LA English DT Article DE Selective catalytic reduction of NOx; Zeolite supported Cu catalysts; Surface nitrate groups; N2O formation mechanisms; NH4NO3 decomposition; Pore restriction effect in zeolites ID IN-SITU DRIFTS; SCR CATALYSTS; CU-SSZ-13 CATALYST; AMMONIUM-NITRATE; NH3-SCR REACTION; HIGH-TEMPERATURE; NITROGEN-OXIDES; NITRIC-OXIDE; DEALUMINATION; FTIR AB A comparative study was carried out on a small-pore Cu-CHA and a large-pore Cu-BEA zeolite catalyst to understand the lower N2O formation on small-pore zeolite supported Cu catalysts in the selective catalytic reduction (SCR) of NOx with NH3. On both catalysts, the N2O yield increases with an increase in the NO2/NOx ratios of the feed gas, suggesting N2O formation via the decomposition of NH4NO3. Temperature-programmed desorption experiments reveal that NH4NO3 is more stable on Cu-CHA than on Cu-BEA. In situ FTIR spectra following stepwise (NO2 + O-2) and ((NO)-N-15 + NH3 + O-2) adsorption and reaction, and product distribution analysis using isotope-labeled reactants, unambiguously prove that surface nitrate groups are essential for the formation of NH4NO3. Furthermore, Cu-CHA is shown to be considerably less active than Cu-BEA in catalyzing NO oxidation and the subsequent formation of surface nitrate groups. Both factors, i.e., (1) the higher thermal stability of NH4NO3 on Cu-CHA, and (2) the lower activity for this catalyst to catalyze NO oxidation and the subsequent formation of surface nitrates, likely contribute to the higher SCR selectivity with less N2O formation on this catalyst as compared to Cu-BEA. The latter is determined as the primary reason since surface nitrates are the source that leads to the formation of NH4NO3 on the catalysts. (C) 2015 Elsevier Inc. All rights reserved. Agreements signed 2015. C1 [Chen, Hai-Ying] Johnson Matthey Inc, Emiss Control Technol, Wayne, PA 19087 USA. [Wei, Zhehao; Kollar, Marton; Gao, Feng; Wang, Yilin; Szanyi, Janos; Peden, Charles H. F.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA. RP Chen, HY (reprint author), Johnson Matthey Inc, Emiss Control Technol, Wayne, PA 19087 USA. EM chenh@jmsua.com; chuck.peden@pnnl.gov RI Wei, Zhehao/L-2801-2013 OI Wei, Zhehao/0000-0002-9670-4752 FU PNNL; US Department of Energy (DOE), Energy Efficiency and Renewable Energy, Vehicle Technologies Office; DOE's Office of Biological and Environmental Research FX HYC is grateful to Johnson Matthey for the support of this collaboration work and to PNNL for an Alternate Sponsored Fellowship. The authors at PNNL gratefully acknowledge the US Department of Energy (DOE), Energy Efficiency and Renewable Energy, Vehicle Technologies Office for the support of this work. The research described in this paper was performed at the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the DOE's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory (PNNL). PNNL is operated for the US DOE by Battelle. NR 43 TC 9 Z9 10 U1 17 U2 98 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0021-9517 EI 1090-2694 J9 J CATAL JI J. Catal. PD SEP PY 2015 VL 329 BP 490 EP 498 DI 10.1016/j.jcat.2015.06.016 PG 9 WC Chemistry, Physical; Engineering, Chemical SC Chemistry; Engineering GA CR3RM UT WOS:000361250800047 ER PT J AU Saha, D Nelson, K Chen, JH Lu, Y Ozcan, S AF Saha, Dipendu Nelson, Karl Chen, Jihua Lu, Yuan Ozcan, Soydan TI Adsorption of CO2, CH4, and N-2 in Micro-Mesoporous Nanographene: A Comparative Study SO JOURNAL OF CHEMICAL AND ENGINEERING DATA LA English DT Article ID PRESSURE SWING ADSORPTION; CARBON-DIOXIDE SEPARATION; BINARY-MIXTURE ADSORPTION; SIO2/AL2O3 RATIO; ACTIVATED CARBON; GRAPHENE SHEETS; NATURAL-GAS; FLUE-GAS; METHANE; NITROGEN AB In this work, we have measured the adsorption isotherms and calculated the equilibrium selectivity for CO2, CH4, and N-2 on micro-mesoporous nanographene at three temperatures of 298 K, 278 K, and 263 K and pressures up to 760 Torr. The nanographene sample possesses a particle size range of 50 rim to 250 nm along with a Brunauer-Emmett-Teller (BET) specific surface area of 514 m(2)/g and total pore volume of 3 cm(3)/g. The pore widths varied from 3.5 angstrom to 8 angstrom in the microporous region and very large distributed widths within 45 A to 250 A in the region of mesoporosity. The calculated equilibrium selectivity of gas separation at 298 K by pressure swing adsorption for CO2/N-2, CO2/CH4, and CH4/N-2 are 55, 8.2, and 6.5, respectively, whereas the adsorption selection parameters for same pair of gases are 540, 101, and 117, respectively. To compare the equilibrium selectivity values with other adsorbents, we have measured the gas adsorption isotherms for CO2, CH4, and N-2 on Maxsorb (a commercial activated carbon with BET surface area 3200 m(2)/g) and calculated the selectivity values for several adsorbents based on their adsorption isotherms reported in the literature. We have found that equilibrium selectivity for all the gas pairs are higher for graphene compared to Maxsorb. We also found that the equilibrium selectivity for CO2/N-2 for graphene is higher than all the carbon-based materials reported so far. The equilibrium selectivity for CO2/CH4 and CH4/N-2 in graphene is also higher than the majority of the adsorbents reported in the literature. Our findings suggest that graphene can serve as a potential adsorbent for gas separation purposes. C1 [Saha, Dipendu; Nelson, Karl] Widener Univ, Dept Chem Engn, Chester, PA 19013 USA. [Chen, Jihua] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Lu, Yuan; Ozcan, Soydan] Oak Ridge Natl Lab, Carbon & Composites Grp, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA. RP Saha, D (reprint author), Widener Univ, Dept Chem Engn, One Univ Pl, Chester, PA 19013 USA. EM dsaha@mail.widener.edu RI Chen, Jihua/F-1417-2011 OI Chen, Jihua/0000-0001-6879-5936 FU School of Engineering of Widener University; American Chemical Society [54205-UNI10]; Laboratory Directed Research and Development Program of ORNL; U.S. Department of Energy [DE-AC05-00OR22725] FX D.S. acknowledges the faculty development award (2014-2015) and provost grant (2014-2015) from School of Engineering of Widener University. Part of the work is supported by American Chemical Society sponsored Petroleum Research Fund (54205-UNI10). TEM and EELS (J.C.) experiments were conducted at the Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, which is a DOE Office of Science User Facility. X-ray photoelectron spectroscopy measurements (Y.L.) were conducted at ORNL, research was partially sponsored by the Laboratory Directed Research and Development Program of ORNL, managed by UT-Battelle, LLC, for the U.S. Department of Energy. Part of this manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. NR 36 TC 2 Z9 2 U1 7 U2 35 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 SEP PY 2015 VL 60 IS 9 BP 2636 EP 2645 DI 10.1021/acs.jced.5b00291 PG 10 WC Thermodynamics; Chemistry, Multidisciplinary; Engineering, Chemical SC Thermodynamics; Chemistry; Engineering GA CR3SN UT WOS:000361253500013 ER PT J AU Nakayasu, ES Sydor, MA Brown, RN Sontag, RL Sobreira, TJP Slysz, GW Humphrys, DR Skarina, T Onoprienko, O Di Leo, R Kaiser, BLD Li, J Ansong, C Cambronne, ED Smith, RD Saychenko, A Adkins, JN AF Nakayasu, Ernesto S. Sydor, Michael A. Brown, Roslyn N. Sontag, Ryan L. Sobreira, Tiago J. P. Slysz, Gordon W. Humphrys, Daniel R. Skarina, Tatiana Onoprienko, Olena Di Leo, Rosa Kaiser, Brooke L. Deatherage Li, Jie Ansong, Charles Cambronne, Eric D. Smith, Richard D. Saychenko, Alexei Adkins, Joshua N. TI Identification of Salmonella Typhimurium Deubiquitinase SseL Substrates by Immunoaffinity Enrichment and Quantitative Proteomic Analysis SO JOURNAL OF PROTEOME RESEARCH LA English DT Article DE Ubiquitination; deubiquitinase; post-translational modification; substrate identification; mass spectrometry ID TANDEM MASS-SPECTRA; PROTEIN UBIQUITINATION; REVEALS; QUANTIFICATION; DEGRADATION; VIRULENCE; DELETION; ENZYMES; ROLES AB Ubiquitination is a key protein post-translational modification that regulates many important cellular pathways and whose levels are regulated by equilibrium between the activities of ubiquitin ligases and deubiquitinases. Here, we present a method to identify specific deubiquitinase substrates based on treatment of cell lysates with recombinant enzymes, immunoaffinity purification, and global quantitative proteomic analysis. As a model system to identify substrates, we used a virulence-related deubiquitinase, SseL, secreted by Salmonella enterica serovar Typhimurium into host cells. Using this approach, two SseL substrates were identified in the RAW 264.7 murine macrophage-like cell line, S100A6 and heterogeneous nuclear ribonuclear protein K, in addition to the previously reported K63-linked ubiquitin chains. These substrates were further validated by a combination of enzymatic and binding assays. This method can be used for the systematic identification of substrates of deubiquitinases from other organisms and applied to study their functions in physiology and disease. C1 [Nakayasu, Ernesto S.; Sydor, Michael A.; Brown, Roslyn N.; Sontag, Ryan L.; Slysz, Gordon W.; Humphrys, Daniel R.; Kaiser, Brooke L. Deatherage; Ansong, Charles; Smith, Richard D.; Adkins, Joshua N.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Sobreira, Tiago J. P.] Natl Ctr Res Energy & Mat, Natl Lab Biosci LNBio, BR-13083970 Campinas, SP, Brazil. [Skarina, Tatiana; Onoprienko, Olena; Di Leo, Rosa; Saychenko, Alexei] Univ Toronto, Midwest Ctr Struct Genom, Dept Chem Engn & Appl Chem, Banting & Best Dept Med Res, Toronto, ON M5G 1L6, Canada. [Li, Jie; Cambronne, Eric D.] Oregon Hlth & Sci Univ, Dept Mol Microbiol & Immunol, Portland, OR 97239 USA. RP Adkins, JN (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. EM Joshua.Adkins@pnnl.gov RI Smith, Richard/J-3664-2012; Sobreira, Tiago/C-1276-2008 OI Smith, Richard/0000-0002-2381-2349; Sobreira, Tiago/0000-0002-0217-0084 FU National Institutes of Health [GM094585, GM094623, P41 GM103493-10]; DOE [DE-AC05-76RLO 1830] FX This research was funded in part by grants from the National Institutes of Health, GM094585, GM094623, and P41 GM103493-10. Work was partially performed in the Environmental Molecular Sciences Laboratory (EMSL), a DOE-BER national scientific user facility at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated by Battelle Memorial Institute for the DOE under contract no. DE-AC05-76RLO 1830. The authors thank Drs. John Cort, Matt Monroe, and Vamsi Kodali from Pacific Northwest National Laboratory and George Niemann and Fred Heffron from Oregon Health & Science University for their constructive comments, input, and suggestions. NR 37 TC 1 Z9 1 U1 1 U2 4 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 SEP PY 2015 VL 14 IS 9 BP 4029 EP 4038 DI 10.1021/acs.jproteome.5b00574 PG 10 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA CR1LU UT WOS:000361087100055 PM 26147956 ER PT J AU Li, CY Ward, AL Doris, SE Pascal, TA Prendergast, D Helms, BA AF Li, Changyi Ward, Ashleigh L. Doris, Sean E. Pascal, Tod A. Prendergast, David Helms, Brett A. TI Polysulfide-Blocking Microporous Polymer Membrane Tailored for Hybrid Li-Sulfur Flow Batteries SO NANO LETTERS LA English DT Article DE Polymers of intrinsic microporosity; ion-selective membrane; size-selective membrane; electrochemical energy storage; redox flow battery; lithium-sulfur battery ID GAS SEPARATION MEMBRANES; HIGH-ENERGY-DENSITY; FREE-VOLUME DISTRIBUTION; INTRINSIC MICROPOROSITY; S BATTERIES; PHOTOVOLTAIC SYSTEMS; SOLVATE STRUCTURES; PEPTIDE NANOTUBES; GRAPHENE OXIDE; LITHIUM AB Redox flow batteries (RFBs) present unique opportunities for multi-hour electrochemical energy storage (EES) at low cost. Too often, the barrier for implementing them in large-scale EES is the unfettered migration of redox active species across the membrane, which shortens battery life and reduces Coulombic efficiency. To advance RFBs for reliable EES, a new paradigm for controlling membrane transport selectivity is needed. We show here that size- and ion-selective transport can be achieved using membranes fabricated from polymers of intrinsic microporosity (PIMs). As a proof-of-concept demonstration, a first-generation PIM membrane dramatically reduced polysulfide crossover (and shuttling at the anode) in lithium sulfur batteries, even when sulfur cathodes were prepared as flowable energy-dense fluids. The design of our membrane platform was informed by molecular dynamics simulations of the solvated structures of lithium bis(trifluoromethanesulfonypimide (LiTFSI) vs lithiated polysulfides (Li2Sx, where x = 8, 6, and 4) in glyme-based electrolytes of different oligomer length. These simulations suggested polymer films with pore dimensions less than 1.2-1.7 nm might incur the desired ion-selectivity. Indeed, the polysulfide blocking ability of the PIM-1 membrane (similar to 0.8 nm pores) was improved 500-fold over mesoporous Celgard separators (similar to 17 nm pores). As a result, significantly improved battery performance was demonstrated, even in the absence of LiNO3 anode-protecting additives. C1 [Li, Changyi; Ward, Ashleigh L.; Doris, Sean E.; Helms, Brett A.] Joint Ctr Energy Storage Res, Berkeley, CA 94720 USA. [Li, Changyi; Ward, Ashleigh L.; Doris, Sean E.; Pascal, Tod A.; Prendergast, David; Helms, Brett A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA. [Li, Changyi] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Doris, Sean E.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. RP Helms, BA (reprint author), Joint Ctr Energy Storage Res, 1 Cyclotron Rd, Berkeley, CA 94720 USA. EM bahelms@lbl.gov RI Foundry, Molecular/G-9968-2014 FU Joint Center for Energy Storage Research, an Energy Innovation Hub - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; Department of Defense through the National Defense Science & Engineering Graduate Fellowship program; Batteries for Advanced Transportation Technologies 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 of the U.S. Department of Energy FX We thank D. Sun for assistance with nitrogen adsorption experiments, A. Bondaz for assistance with ellipsometric porosimetry. E. Wong, S. Ferreira, P. Chavez, B. Smith, and D. Li for electrode fabrication, and P. Frischmann and L. C. H. Gerber for helpful discussions. C.L., A.L.W., and B.A.H. were supported by the Joint Center for Energy Storage Research, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. S.E.D. was supported by the Department of Defense through the National Defense Science & Engineering Graduate Fellowship program. D.P. and T.A.P. acknowledge support from the Batteries for Advanced Transportation Technologies program, administered by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract DE-AC02-05CH11231. Portions of the work, including polymer synthesis and characterization, molecular dynamics simulations, polymer processing, membrane crossover experiments, and Li S battery performance, were carried out as User Projects at the Molecular Foundry, which is supported by the Office of Science, Office of Basic Energy Sciences, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The computational portion of this work used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under the same contract. NR 74 TC 19 Z9 19 U1 32 U2 239 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 SEP PY 2015 VL 15 IS 9 BP 5724 EP 5729 DI 10.1021/acs.nanolett.5b02078 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 CR3SF UT WOS:000361252700009 PM 26237233 ER PT J AU He, K Lin, F Zhu, YZ Yu, XQ Li, J Lin, RQ Nordlund, D Weng, TC Richards, RM Yang, XQ Doeff, MM Stach, EA Mo, YF Xin, HL Su, D AF He, Kai Lin, Feng Zhu, Yizhou Yu, Xiqan Li, Jing Lin, Ruoqian Nordlund, Dennis Weng, Tsu-Chien Richards, Ryan M. Yang, Xiao-Qing Doeff, Marca M. Stach, Eric A. Mo, Yifei Xin, Huolin L. Su, Dong TI Sodiation Kinetics of Metal Oxide Conversion Electrodes: A Comparative Study with Lithiation SO NANO LETTERS LA English DT Article DE Sodiation; kinetics; nickel oxides; reaction pathways; conversion electrodes; in situ TEM ID SODIUM-ION BATTERIES; IN-SITU OBSERVATION; ELECTROCHEMICAL LITHIATION; RECHARGEABLE BATTERIES; NEGATIVE-ELECTRODE; CARBON NANOFIBERS; ENERGY-STORAGE; LITHIUM; MICROSCOPY; NANOWIRES AB The development of sodium ion batteries (NIBs) can provide an alternative to lithium ion batteries (LIBs) for sustainable, low-cost energy storage. However, due to the larger size and higher m/e ratio of the sodium ion compared to lithium, sodiation reactions of candidate electrodes are expected to differ in significant ways from the corresponding lithium ones. In this work, we investigated the sodiation mechanism of a typical transition metal-oxide, NiO, through a set of correlated techniques, including electrochemical and synchrotron studies, real-time electron microscopy observation, and ab initio molecular dynamics (MD) simulations. We found that a crystalline Na2O reaction layer that was formed at the beginning of sodiation plays an important role in blocking the further transport of sodium ions. In addition, sodiation in NiO exhibits a "shrinking-core" mode that results from a layer-by-layer reaction, as identified by ab initio MD simulations. For lithiation, however, the formation of Li antisite defects significantly distorts the local NiO lattice that facilitates Li insertion, thus enhancing the overall reaction rate. These observations delineate the mechanistic difference between sodiation and lithiation in metal-oxide conversion materials. More importantly, our findings identify the importance of understanding the role of reaction layers on the functioning of electrodes and thus provide critical insights into further optimizing NIB materials through surface engineering. C1 [He, Kai; Li, Jing; Lin, Ruoqian; Stach, Eric A.; Xin, Huolin L.; Su, Dong] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Lin, Feng; Doeff, Marca M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA. [Zhu, Yizhou; Mo, Yifei] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. [Yu, Xiqan; Yang, Xiao-Qing] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Nordlund, Dennis; Weng, Tsu-Chien] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA. [Richards, Ryan M.] Colorado Sch Mines, Mat Sci Program, Dept Chem & Geochem, Golden, CO 80401 USA. RP Mo, YF (reprint author), Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA. EM yfmo@umd.edu; hxin@bnl.gov; dsu@bnl.gov RI Stach, Eric/D-8545-2011; Richards, Ryan/B-3513-2008; He, Kai/B-9535-2011; Su, Dong/A-8233-2013; Xin, Huolin/E-2747-2010; Nordlund, Dennis/A-8902-2008; Yu, Xiqian/B-5574-2014; Mo, Yifei/F-5671-2011 OI Stach, Eric/0000-0002-3366-2153; Doeff, Marca/0000-0002-2148-8047; He, Kai/0000-0003-4666-1800; Su, Dong/0000-0002-1921-6683; Xin, Huolin/0000-0002-6521-868X; Nordlund, Dennis/0000-0001-9524-6908; Yu, Xiqian/0000-0001-8513-518X; Mo, Yifei/0000-0002-8162-4629 FU U.S. DOE Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704]; Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. DOE under the Batteries for Advanced Transportation Technologies (BATT) Program [AC02-05CH11231]; U.S. DOE [DE-AC02-76SF00515]; U.S. DOE; Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies [DE-SC00112704]; Minta Martin award at the University of Maryland; National Science Foundation [TG-DMR130142]; University of Maryland FX The authors thank Prof. Ju Li and Prof. Andrew Rappe for helpful discussions, and thank Dr. Woodhead for proofreading. This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. F.L. and M.M.D. were supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. DOE under Contract No. DE-AC02-05CH11231 under the Batteries for Advanced Transportation Technologies (BATT) Program. The synchrotron X-ray work carried out at the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory, was supported by the U.S. DOE under Contract No. DE-AC02-76SF00515. X.Y. and X.-Q.Y. were supported by the U.S. DOE, the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies under Contract No. DE-SC00112704. Y.Z. and Y.M. acknowledge the support of the Minta Martin award at the University of Maryland, and the computational resources from the Extreme Science and Engineering Discovery Environment (XSEDE) supported by National Science Foundation Grant No. TG-DMR130142 and from the University of Maryland supercomputing resources. NR 34 TC 19 Z9 19 U1 21 U2 147 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 SEP PY 2015 VL 15 IS 9 BP 5755 EP 5763 DI 10.1021/acs.nanolett.5b01709 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 CR3SF UT WOS:000361252700014 PM 26288360 ER PT J AU Vo, TH Perera, UGE Shekhirev, M Pour, MM Kunkel, DA Lu, HD Gruverman, A Sutter, E Cotlet, M Nykypanchuk, D Zahl, P Enders, A Sinitskii, A Sutter, P AF Vo, Timothy H. Perera, U. Gayani E. Shekhirev, Mikhail Pour, Mohammad Mehdi Kunkel, Donna A. Lu, Haidong Gruverman, Alexei Sutter, Eli Cotlet, Mircea Nykypanchuk, Dmytro Zahl, Percy Enders, Axel Sinitskii, Alexander Sutter, Peter TI Nitrogen-Doping Induced Self-Assembly of Graphene Nanoribbon-Based Two-Dimensional and Three-Dimensional Metamaterials SO NANO LETTERS LA English DT Article DE Graphene; nanoribbons; metamaterials; doping; self-assembly ID BAND-GAP; CRYSTALS; SUPERLATTICES; NANOPARTICLES; NANOCRYSTALS; SHEETS; STATE; EDGE AB Narrow graphene nanoribbons (GNRs) constructed by atomically precise bottom-up synthesis from molecular precursors have attracted significant interest as promising materials for nanoelectronics. But there has been little awareness of the potential of GNRs to serve as nanoscale building blocks of novel materials. Here we show that the substitutional doping with nitrogen atoms can trigger the hierarchical self-assembly of GNRs into ordered metamaterials. We use GNRs doped with eight N atoms per unit cell and their undoped analogues, synthesized using both surface-assisted and solution approaches, to study this self-assembly on a support and in an unrestricted three-dimensional (3D) solution environment. On a surface, N-doping mediates the formation of hydrogen-bonded GNR sheets. In solution, sheets of side-by-side coordinated GNRs can in turn assemble via van der Waals and pi-stacking interactions into 3D stacks, a process that ultimately produces macroscopic crystalline structures. The optoelectronic properties of these semiconducting GNR crystals are determined entirely by those of the individual nanoscale constituents, which are tunable by varying their width, edge orientation, termination, and so forth. The atomically precise bottom-up synthesis of bulk quantities of basic nanoribbon units and their subsequent self-assembly into crystalline structures suggests that the rapidly developing toolset of organic and polymer chemistry can be harnessed to realize families of novel carbon-based materials with engineered properties. C1 [Vo, Timothy H.; Shekhirev, Mikhail; Pour, Mohammad Mehdi; Sinitskii, Alexander] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA. [Perera, U. Gayani E.; Sutter, Eli; Cotlet, Mircea; Nykypanchuk, Dmytro; Zahl, Percy; Sutter, Peter] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA. [Kunkel, Donna A.; Lu, Haidong; Gruverman, Alexei; Enders, Axel] Univ Nebraska, Dept Phys, Lincoln, NE 68588 USA. [Gruverman, Alexei; Enders, Axel; Sinitskii, Alexander] Univ Nebraska, Nebraska Ctr Mat & Nanosci, Lincoln, NE 68588 USA. [Sutter, Eli] Univ Nebraska, Dept Mech & Mat Engn, Lincoln, NE 68588 USA. [Sutter, Peter] Univ Nebraska, Dept Elect & Comp Engn, Lincoln, NE 68588 USA. RP Sinitskii, A (reprint author), Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA. EM sinitskii@unl.edu; psutter@bnl.gov RI Sinitskii, Alexander/J-6619-2015 OI Sinitskii, Alexander/0000-0002-8688-3451 FU National Science Foundation (NSF) [CHE-1455330]; NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC) [DMR-1420645]; U.S. DOE Office of Science Facility, at Brookhaven National Laboratory [DE-SC0012704] FX The research on GNR synthesis was supported by the National Science Foundation (NSF) through Grant CHE-1455330. Characterization of solution-synthesized GNRs by scanning probe microscopy was supported by the NSF through the Nebraska Materials Research Science and Engineering Center (MRSEC, DMR-1420645). This research used resources of the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Laboratory under Contract No. DE-SC0012704. NR 48 TC 8 Z9 8 U1 23 U2 132 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 SEP PY 2015 VL 15 IS 9 BP 5770 EP 5777 DI 10.1021/acs.nanolett.5b01723 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 CR3SF UT WOS:000361252700016 PM 26258628 ER PT J AU Li, B Shi, G Lei, SD He, YM Gao, WL Gong, YJ Ye, GL Zhou, W Keyshar, K Hao, J Dong, P Ge, LH Lou, J Kono, J Vajtai, R Ajayan, PM AF Li, Bo Shi, Gang Lei, Sidong He, Yongmin Gao, Weilu Gong, Yongji Ye, Gonglan Zhou, Wu Keyshar, Kunttal Hao, Ji Dong, Pei Ge, Liehui Lou, Jun Kono, Junichiro Vajtai, Robert Ajayan, Pulickel M. TI 3D Band Diagram and Photoexcitation of 2D-3D Semiconductor Heterojunctions SO NANO LETTERS LA English DT Article DE MoS2-Si heterojunction; band diagram; exciton relaxation; charge generation ID FIELD-EFFECT TRANSISTORS; SINGLE-LAYER MOS2; P-N-JUNCTIONS; 2-DIMENSIONAL MATERIALS; MONOLAYER MOS2; ATOMIC LAYERS; SOLAR-CELLS; HETEROSTRUCTURES; GRAPHENE; PHOTODETECTORS AB The emergence of a rich variety of two-dimensional (2D) layered semiconductor materials has enabled the creation of atomically thin heterojunction devices. Junctions between atomically thin 2D layers and 3D bulk semiconductors can lead to junctions that are fundamentally electronically different from the covalently bonded conventional semiconductor junctions. Here we propose a new 3D band diagram for the heterojunction formed between n-type monolayer MoS2 and p-type Si, in which the conduction and valence band-edges of the MoS2 monolayer are drawn for both stacked and in-plane directions. This new band diagram helps visualize the flow of charge carriers inside the device in a 3D manner. Our detailed wavelength-dependent photocurrent measurements fully support the diagrams and unambiguously show that the band alignment is type I for this 2D-3D heterojunction. Photogenerated electron hole pairs in the atomically thin monolayer are separated and driven by an external bias and control the "on/off" states of the junction photodetector device. Two photoresponse regimes with fast and slow relaxation are also revealed in time-resolved photocurrent measurements, suggesting the important role played by charge trap states. C1 [Li, Bo; Shi, Gang; Lei, Sidong; He, Yongmin; Ye, Gonglan; Keyshar, Kunttal; Dong, Pei; Ge, Liehui; Lou, Jun; Kono, Junichiro; Vajtai, Robert; Ajayan, Pulickel M.] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. [Gao, Weilu; Kono, Junichiro] Rice Univ, Dept Elect & Comp Engn, Houston, TX 77005 USA. [Gao, Weilu; Kono, Junichiro] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. [Gong, Yongji] Rice Univ, Dept Chem, Houston, TX 77005 USA. [He, Yongmin] Lanzhou Univ, Sch Phys Sci & Technol, Lanzhou 730000, Gansu, Peoples R China. [Zhou, Wu] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Hao, Ji] Northeastern Univ, Dept Mech & Ind Engn, Boston, MA 02115 USA. RP Kono, J (reprint author), Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. EM kono@rice.edu; robert.vajtai@rice.edu; ajayan@rice.edu RI Ge, Liehui/N-7881-2015; Zhou, Wu/D-8526-2011; Lei, Sidong/A-8600-2016; Dong, Pei/G-4405-2012; Gong, Yongji/L-7628-2016; Gao, Weilu/O-7521-2016 OI Ge, Liehui/0000-0002-1990-5681; Zhou, Wu/0000-0002-6803-1095; Lei, Sidong/0000-0001-9129-2202; FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; ORNL's Center for Nanophase Materials Sciences (CNMS), a DOE Office of Science User Facility FX We thank Ali Sobhani, Naomi Halas, Gary Woods, and Alexey Belyanin for helpful discussions. W.Z. acknowledges support from the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division, and a user project at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. NR 39 TC 6 Z9 6 U1 9 U2 95 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 SEP PY 2015 VL 15 IS 9 BP 5919 EP 5925 DI 10.1021/acs.nanolett.5b02012 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 CR3SF UT WOS:000361252700039 PM 26280193 ER PT J AU Robertson, AW Lee, GD He, K Fan, Y Allen, CS Lee, S Kim, H Yoon, E Zheng, HM Kirkland, AI Warner, JH AF Robertson, Alex W. Lee, Gun-Do He, Kuang Fan, Ye Allen, Christopher S. Lee, Sungwoo Kim, Heeyeon Yoon, Euijoon Zheng, Haimei Kirkland, Angus I. Warner, Jamie H. TI Partial Dislocations in Graphene and Their Atomic Level Migration Dynamics SO NANO LETTERS LA English DT Article DE Graphene; TEM; dislocations; defects ID BORON-NITRIDE; SILICON AB We demonstrate the formation of partial dislocations in graphene at elevated temperatures of >= 500 degrees C with single atom resolution aberration corrected transmission electron microscopy. The partial dislocations spatially redistribute strain in the lattice, providing an energetically more favorable configuration to the perfect dislocation. Low-energy migration paths mediated by partial dislocation formation have been observed, providing insights into the atomistic dynamics of graphene during annealing. These results are important for understanding the high temperature plasticity of graphene and partial dislocation behavior in related crystal systems, such as diamond cubic materials. C1 [Robertson, Alex W.; He, Kuang; Fan, Ye; Allen, Christopher S.; Kirkland, Angus I.; Warner, Jamie H.] Univ Oxford, Dept Mat, Oxford OX1 3PH, England. [Lee, Gun-Do; Lee, Sungwoo; Yoon, Euijoon] Seoul Natl Univ, Dept Mat Sci & Engn, Seoul, South Korea. [Kim, Heeyeon] Korean Inst Energy Res, Energy Mat Lab, Taejon 305343, South Korea. [Zheng, Haimei] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Robertson, AW (reprint author), Univ Oxford, Dept Mat, Parks Rd, Oxford OX1 3PH, England. EM alex.robertson2@materials.ox.ac.uk; jamie.warner@materials.ox.ac.uk RI Robertson, Alex/J-5321-2014; Lee, Gun-Do/L-1259-2013; Lee, Sungwoo/B-8638-2015; OI Robertson, Alex/0000-0002-9521-6482; Lee, Gun-Do/0000-0001-8328-8625; Lee, Sungwoo/0000-0002-1470-3466; Allen, Christopher/0000-0002-6353-6000 FU Royal Society; Balliol College, Oxford; EPSRC [EP/F048009/1, EP/K032518/1, EP/H001972/1, EP/F028784/1]; Supercomputing Center/Korea Institute of Science and Technology Information [KSC-2014-C3-009]; BK21 plus program; National Research Foundation of Korea (NRF) - Korea government (RIAM) [2010-0012670] FX J.H.W. expresses thanks for the support from the Royal Society and Balliol College, Oxford. A.W.R. has been supported by EPSRC (Platform Grants EP/F048009/1 and EP/K032518/1). Financial support from EPSRC (Grants EP/H001972/1 and EP/F028784/1) is acknowledged. G.-D.L. and E.Y. acknowledge support from the Supercomputing Center/Korea Institute of Science and Technology Information with supercomputing resources (KSC-2014-C3-009), from the BK21 plus program, and from the National Research Foundation of Korea (NRF) grant funded by the Korea government (RIAM No. 2010-0012670). NR 31 TC 7 Z9 7 U1 8 U2 39 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 SEP PY 2015 VL 15 IS 9 BP 5950 EP 5955 DI 10.1021/acs.nanolett.5b02080 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 CR3SF UT WOS:000361252700044 PM 26313338 ER PT J AU Zheng, JX Hou, YY Duan, YD Song, XH Wei, Y Liu, TC Hu, JT Guo, H Zhuo, ZQ Liu, LL Chang, Z Wang, XW Zherebetskyy, D Fang, YY Lin, Y Xu, K Wang, LW Wu, YP Pan, F AF Zheng, Jiaxin Hou, Yuyang Duan, Yandong Song, Xiaohe Wei, Yi Liu, Tongchao Hu, Jiangtao Guo, Hua Zhuo, Zengqing Liu, Lili Chang, Zheng Wang, Xiaowei Zherebetskyy, Danylo Fang, Yanyan Lin, Yuan Xu, Kang Wang, Lin-Wang Wu, Yuping Pan, Feng TI Janus Solid-Liquid Interface Enabling Ultrahigh Charging and Discharging Rate for Advanced Lithium-Ion Batteries SO NANO LETTERS LA English DT Article DE LiFePO4; rate performance; aqueous electrolyte; organic electrolyte; solid-liquid interface; ab initio calculations ID INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; RECHARGEABLE BATTERIES; ELECTROLYTE-SOLUTIONS; LIFEPO4 CATHODES; RATE CAPABILITY; PARTICLE-SIZE; BASIS-SET; STORAGE AB LiFePO4 has long been held as one of the most promising battery cathode for its high energy storage capacity. Meanwhile, although extensive studies have been conducted on the interfacial chemistries in Li-ion batteries,(1-3) little is known on the atomic level about the solid-liquid interface of LiFePO4/electrolyte. Here, we report battery cathode consisted with nanosized LiFePO4 particles in aqueous electrolyte with an high charging and discharging rate of 600 C (3600/600 = 6 s charge time, 1 C = 170 mAh g(-)1) reaching 72 mAh g(-1) energy storage (42% of the theoretical capacity). By contrast, the accessible capacity sharply decreases to 20 mAh g(-1) at 200 C in organic electrolyte. After a comprehensive electrochemistry tests and ab initio calculations of the LiFePO4-H2O and LiFePO4-EC (ethylene carbonate) systems, we identified the transient formation of a Janus hydrated interface in the LiFePO4-H2O system, where the truncated symmetry of solid LiFePO4 surface is compensated by the chemisorbed H2O molecules, forming a half-solid (LiFePO4) and half-liquid (H2O) amphiphilic coordination environment that eases the Li desolvation process near the surface, which makes a fast Li-ion transport across the solid/liquid interfaces possible. C1 [Zheng, Jiaxin; Song, Xiaohe; Wei, Yi; Liu, Tongchao; Hu, Jiangtao; Guo, Hua; Zhuo, Zengqing; Pan, Feng] Peking Univ, Shenzhen Grad Sch, Sch Adv Mat, Shenzhen 518055, Peoples R China. [Hou, Yuyang; Wu, Yuping] Nanjing Tech Univ, Coll Energy, Nanjing 211816, Jiangsu, Peoples R China. [Hou, Yuyang; Liu, Lili; Chang, Zheng; Wang, Xiaowei; Wu, Yuping] Fudan Univ, Dept Chem, New Energy & Mat Lab, Shanghai 200433, Peoples R China. [Hou, Yuyang; Liu, Lili; Chang, Zheng; Wang, Xiaowei; Wu, Yuping] Fudan Univ, Shanghai Key Lab Mol Catalysis & Innovat Mat, Shanghai 200433, Peoples R China. [Zherebetskyy, Danylo; Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Fang, Yanyan; Lin, Yuan] Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Photochem, Beijing 100190, Peoples R China. [Xu, Kang] US Army, Res Lab, Electrochem Branch, Adelphi, MD 20783 USA. RP Wu, YP (reprint author), Nanjing Tech Univ, Coll Energy, Nanjing 211816, Jiangsu, Peoples R China. EM wuyp@fudan.edu.cn; panfeng@pkusz.edu.cn RI Duan, Yandong/I-4206-2013; Wu, Yuping/H-1593-2011; lin, yuan/G-9390-2013 OI Wu, Yuping/0000-0002-0833-1205; lin, yuan/0000-0003-3410-3588 FU National Project for EV Batteries (OptimumNano, Shenzhen) [20121110]; National Distinguished Young Scientists of China [51425301]; STCSM [12JC1401200]; Guangdong Innovation Team Project [2013N080]; Shenzhen Science and Technology Research Grant [ZDSY20130331145131323, CXZZ20120829172325895]; Office of Science (SC), Basic Energy Science (BES)/Materials Science and Engineering Division (MSED) of the U.S. Department of Energy (DOE) [DE-AC02-05CH11231]; ShenZhen National Super Computing Center FX The research was financially supported by National Project for EV Batteries (20121110, OptimumNano, Shenzhen), National Distinguished Young Scientists of China (51425301), STCSM (12JC1401200), Guangdong Innovation Team Project (No. 2013N080), and Shenzhen Science and Technology Research Grant (No. ZDSY20130331145131323 and CXZZ20120829172325895). L.W.W. is supported through the Theory of Material project by the Director, Office of Science (SC), Basic Energy Science (BES)/Materials Science and Engineering Division (MSED) of the U.S. Department of Energy (DOE) under the contract No. DE-AC02-05CH11231. Additionally, we acknowledge the support of ShenZhen National Super Computing Center. NR 53 TC 12 Z9 12 U1 21 U2 138 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 SEP PY 2015 VL 15 IS 9 BP 6102 EP 6109 DI 10.1021/acs.nanolett.5b02379 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 CR3SF UT WOS:000361252700068 PM 26305572 ER PT J AU Kuang, YD Lindsay, L Huang, BL AF Kuang, Youdi Lindsay, Lucas Huang, Baoling TI Unusual Enhancement in Intrinsic Thermal Conductivity of Multi layer Graphene by Tensile Strains SO NANO LETTERS LA English DT Article DE Tensile strain; density functional tight binding; thermal conductivity; multilayer graphene; phonon thermal transport ID HEXAGONAL BORON-NITRIDE; PHONON-DISPERSION; LATTICE-DYNAMICS; AB-INITIO; TRANSPORT; DEPOSITION; SCATTERING; GRAPHITE AB Using the Boltzmann-Peierls equation for phonon transport approach with the inputs of interatomic force constants from the self-consistent charge density functional tight binding method, we calculate the room-temperature in-plane lattice thermal conductivities k of multilayer graphene (up to four layers) and graphite under different isotropic tensile strains. The calculated in-plane k of graphite, finite monolayer graphene and 3-layer graphene agree well with previous experiments. For unstrained graphene systems, both the intrinsic k and the extent of the diffusive transport regime present a drastic dimensional transition in going from monolayer to 2-layer graphene and thereafter a gradual transition to the graphite limit. We find a peak enhancement of intrinsic k for multilayer graphene and graphite with increasing strain with the largest enhancement amplitude similar to 40%. Competition between the decreased mode heat capacities and the increased lifetimes of flexural phonons with increasing strain contribute to this k behavior. Similar k behavior is observed for 2-layer hexagonal boron nitride systems. This study provides insights into engineering k of multilayer graphene and boron nitride by strain and into the nature of thermal transport in quasi-two-dimensional and highly anisotropic systems. C1 [Kuang, Youdi] Shanghai Second Polytech Univ, Coll Engn, Shanghai, Peoples R China. [Kuang, Youdi; Huang, Baoling] Hong Kong Univ Sci & Technol, Dept Mech & Aerosp Engn, Kowloon, Hong Kong, Peoples R China. [Lindsay, Lucas] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Kuang, YD (reprint author), Shanghai Second Polytech Univ, Coll Engn, Shanghai, Peoples R China. EM kuangzhang88@gmail.com RI Lindsay, Lucas/C-9221-2012; Huang, Baoling/G-8685-2011 OI Lindsay, Lucas/0000-0001-9645-7993; Huang, Baoling/0000-0001-7507-5371 FU Hong Kong General Research Fund [623212, 613413]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division FX We are thankful for the financial support from the Hong Kong General Research Fund under Grant Nos. 623212 and 613413. L.L. acknowledges support from the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Materials Sciences and Engineering Division for work done at ORNL. NR 45 TC 14 Z9 14 U1 11 U2 82 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 SEP PY 2015 VL 15 IS 9 BP 6121 EP 6127 DI 10.1021/acs.nanolett.5b02403 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 CR3SF UT WOS:000361252700071 PM 26241731 ER PT J AU Gong, YJ Lei, SD Ye, GL Li, B He, YM Keyshar, K Zhang, X Wang, QZ Lou, J Liu, Z Vajtai, R Zhou, W Ajayan, PM AF Gong, Yongji Lei, Sidong Ye, Gonglan Li, Bo He, Yongmin Keyshar, Kunttal Zhang, Xiang Wang, Qizhong Lou, Jun Liu, Zheng Vajtai, Robert Zhou, Wu Ajayan, Pulickel M. TI Two-Step Growth of Two-Dimensional WSe2/MoSe2 Heterostructures SO NANO LETTERS LA English DT Article DE 2D heterostructures; two-step growth; MoSe2; WSe2; CVD ID HEXAGONAL BORON-NITRIDE; CHEMICAL-VAPOR-DEPOSITION; INPLANE HETEROSTRUCTURES; MOLYBDENUM-DISULFIDE; SINGLE-LAYER; EPITAXIAL-GROWTH; MONOLAYER WSE2; ATOMIC LAYERS; GRAPHENE; MOS2 AB Two dimensional (2D) materials have attracted great attention due to their unique properties and atomic thickness. Although various 2D materials have been successfully synthesized with different optical and electrical properties, a strategy for fabricating 2D heterostructures must be developed in order to construct more complicated devices for practical applications. Here we demonstrate for the first time a two-step chemical vapor deposition (CVD) method for growing transition-metal dichalcogenide (TMD) heterostructures, where MoSe2 was synthesized first and followed by an epitaxial growth of WSe2 on the edge and on the top surface of MoSe2. Compared to previously reported one-step growth methods, this two-step growth has the capability of spatial and size control of each 2D component, leading to much larger (up to 169 mu m) heterostructure size, and cross-contamination can be effectively minimized. Furthermore, this two-step growth produces well-defined 2H and 3R stacking in the WSe2/MoSe2 bilayer regions and much sharper in-plane interfaces than the previously reported MoSe2/WSe2 heterojunctions obtained from one-step growth methods. The resultant heterostructures with WSe2/MoSe2 bilayer and the exposed MoSe2 monolayer display rectification characteristics of a p-n junction, as revealed by optoelectronic tests, and an internal quantum efficiency of 91% when functioning as a photodetector. A photovoltaic effect without any external gates was observed, showing incident photon to converted electron (IPCE) efficiencies of approximately 0.12%, providing application potential in electronics and energy harvesting. C1 [Gong, Yongji; Ajayan, Pulickel M.] Rice Univ, Dept Chem, Houston, TX 77005 USA. [Gong, Yongji; Lei, Sidong; Ye, Gonglan; Li, Bo; He, Yongmin; Keyshar, Kunttal; Zhang, Xiang; Wang, Qizhong; Lou, Jun; Vajtai, Robert; Ajayan, Pulickel M.] Rice Univ, Dept Mat Sci & NanoEngn, Houston, TX 77005 USA. [Liu, Zheng] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore. [Zhou, Wu] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Zhou, W (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. EM wu.zhou.stem@gmail.com; ajayan@rice.edu RI Zhou, Wu/D-8526-2011; Lei, Sidong/A-8600-2016; Gong, Yongji/L-7628-2016 OI Zhou, Wu/0000-0002-6803-1095; Lei, Sidong/0000-0001-9129-2202; FU Army Research Office MURI [W911NF-11-1-0362]; FAME Center, one of six centers of STARnet, a Semiconductor Research Corporation; MARCO; DARPA; U.S. Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division; U.S. Office of Naval Research MURI [N000014-09-1-1066]; ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility; Air Force Office of Scientific Research (AFOSR) [BAA-AFOSR-2013-0001] FX This work was supported by the Army Research Office MURI Grant W911NF-11-1-0362, the FAME Center, one of six centers of STARnet, a Semiconductor Research Corporation program sponsored by MARCO and DARPA, by the U.S. Department of Energy, Office of Science, Basic Energy Science, Materials Sciences and Engineering Division (W.Z.), the U.S. Office of Naval Research MURI Grant N000014-09-1-1066, and a user project at ORNL's Center for Nanophase Materials Sciences (CNMS), which is a DOE Office of Science User Facility. This work was also funded by the Air Force Office of Scientific Research (AFOSR) Grant No. BAA-AFOSR-2013-0001. NR 35 TC 43 Z9 43 U1 68 U2 399 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 SEP PY 2015 VL 15 IS 9 BP 6135 EP 6141 DI 10.1021/acs.nanolett.5b02423 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 CR3SF UT WOS:000361252700073 PM 26237631 ER PT J AU Zhu, ZH Zhou, YF Yan, PF Vemuri, RS Xu, W Zhao, R Wang, XL Thevuthasan, S Baer, DR Wang, CM AF Zhu, Zihua Zhou, Yufan Yan, Pengfei Vemuri, Rama Sesha Xu, Wu Zhao, Rui Wang, Xuelin Thevuthasan, Suntharampillai Baer, Donald R. Wang, Chong-Min TI In Situ Mass Spectrometric Determination of Molecular Structural Evolution at the Solid Electrolyte Interphase in Lithium-Ion Batteries SO NANO LETTERS LA English DT Article DE In situ liquid SIMS; solid-liquid interface; molecular structural evolution; lithium ion battery; SEI layers ID GRAPHITE/ELECTROLYTE INTERFACE; NONAQUEOUS ELECTROLYTES; SOLVATION SHEATH; TOF-SIMS; MICROSCOPY; GROWTH; LI+; VISUALIZATION; CHALLENGES; DEPOSITION AB Dynamic structural and chemical evolution at solid-liquid electrolyte interface is always a mystery for a rechargeable battery due to the challenge to directly probe a solid-liquid interface under reaction conditions. We describe the creation and usage of in situ liquid secondary ion mass spectroscopy (SIMS) for the first time to directly observe the molecular structural evolution at the solid-liquid electrolyte interface for a lithium (Li)-ion battery under dynamic operating conditions. We have discovered that the deposition of Li metal on copper electrode leads to the condensation of solvent molecules around the electrode. Chemically, this layer of solvent condensate tends to be depleted of the salt anions and with reduced concentration of Li+ ions, essentially leading to the formation of a lean electrolyte layer adjacent to the electrode and therefore contributing to the overpotential of the cell. This observation provides unprecedented molecular level dynamic information on the initial formation of the solid electrolyte interphase (SEI) layer. The present work also ultimately opens new avenues for implanting the in situ liquid SIN'S concept to probe the chemical reaction process that intimately involves solid-liquid interface, such as electrocatalysis, electrodeposition, biofuel conversion, biofilm, and biomineralization. C1 [Zhu, Zihua; Zhou, Yufan; Yan, Pengfei; Vemuri, Rama Sesha; Zhao, Rui; Thevuthasan, Suntharampillai; Baer, Donald R.; Wang, Chong-Min] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Xu, Wu] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA. [Xu, Wu; Wang, Chong-Min] Pacific NW Natl Lab, Joint Ctr Energy Storage Res, Richland, WA 99352 USA. [Zhou, Yufan; Wang, Xuelin] Shandong Univ, Sch Phys, State Key Lab Crystal Mat, Jinan 250100, Peoples R China. [Zhou, Yufan; Wang, Xuelin] Shandong Univ, Key Lab Particle Phys & Particle Irradiat MOE, Jinan 250100, Peoples R China. RP Zhu, ZH (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. EM Zihua.Zhu@pnnl.gov; Chongmin.Wang@pnnl.gov RI yan, pengfei/E-4784-2016; Zhu, Zihua/K-7652-2012; OI yan, pengfei/0000-0001-6387-7502; wang, xue-lin/0000-0001-5750-6035; Xu, Wu/0000-0002-2685-8684 FU Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub - Department of Energy, Office of Science, Basic Energy Sciences; Office of Vehicle Technologies of the U.S. Department of Energy [DE-AC02-05CH11231, 6951379]; U.S. Department of Energy (DOE) [DE-AC05- 76RL01830]; Department of Energy's Office of Biological and Environmental Research FX The authors appreciate the beneficial discussion with Dr. Kang Xu of Army Research Laboratory. This work was supported by Joint Center for Energy Storage Research (JCESR), an Energy Innovation Hub funded by the Department of Energy, Office of Science, Basic Energy Sciences. The development of the in situ and operando SIMS concept and device were supported by the Chemical Imaging Initiative, a Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory (PNNL). The fabrication of the in situ TEM and in situ SIMS cell was supported by the Assistant Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle Technologies of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231, Subcontract No. 6951379 under the advanced Battery Materials Research (BMR) program. PNNL is a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy (DOE) under Contract DE-AC05- 76RL01830. The research was performed using the Environmental Molecular Sciences Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at PNNL. NR 29 TC 10 Z9 10 U1 11 U2 96 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 SEP PY 2015 VL 15 IS 9 BP 6170 EP 6176 DI 10.1021/acs.nanolett.5b02479 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 CR3SF UT WOS:000361252700078 PM 26287361 ER PT J AU Qiu, J Zeng, GT Ha, MA Ge, MY Lin, YJ Hettick, M Hou, BY Alexandrova, AN Javey, A Cronin, SB AF Qiu, Jing Zeng, Guangtong Ha, Mai-Anh Ge, Mingyuan Lin, Yongjing Hettick, Mark Hou, Bingya Alexandrova, Anastassia N. Javey, Ali Cronin, Stephen B. TI Artificial Photosynthesis on TiO2-Passivated InP Nanopillars SO NANO LETTERS LA English DT Article DE Photoelectrochemical; InP; copper; CO2 reduction; TiO2-passivation; methanol ID AQUEOUS CARBON-DIOXIDE; JUNCTION SOLAR-CELLS; TIO2 110 SURFACE; ELECTROCHEMICAL REDUCTION; GAP PHOTOCATALYSTS; GALLIUM-PHOSPHIDE; WATER OXIDATION; METHANOL; COPPER; DENSITY AB Here, we report photocatalytic CO2 reduction with water to produce methanol using TiO2-passivated InP nanopillar photocathodes under 532 nm wavelength illumination. In addition to providing a stable photocatalytic surface, the TiO2-passivation layer provides substantial enhancement in the photoconversion efficiency through the introduction of O vacancies associated with the nonstoichiometric growth of TiO2 by atomic layer deposition. Plane wave-density functional theory (PW-DFT) calculations confirm the role of oxygen vacancies in the TiO2 surface, which serve as catalytically active sites in the CO2 reduction process. PW-DFT shows that CO2 binds stably to these oxygen vacancies and CO2 gains an electron (-0.897e) spontaneously from the TiO2 support. This calculation indicates that the O vacancies provide active sites for CO2 absorption, and no overpotential is required to form the CO2- intermediate. The TiO2 film increases the Faraday efficiency of methanol production by 5.7X to 4.79% under an applied potential of -0.6 V vs NHE, which is 1.3 V below the E degrees(CO2/CO2-) = -1.9 eV standard redox potential. Copper nanoparticles deposited on the TiO2 act as a cocatalyst and further improve the selectivity and yield of methanol production by up to 8-fold with a Faraday efficiency of 8.7%. C1 [Zeng, Guangtong; Ge, Mingyuan; Cronin, Stephen B.] Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA. [Qiu, Jing] Univ So Calif, Dept Mat Sci, Los Angeles, CA 90089 USA. [Hou, Bingya; Cronin, Stephen B.] Univ So Calif, Dept Elect Engn, Los Angeles, CA 90089 USA. [Ha, Mai-Anh; Alexandrova, Anastassia N.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90025 USA. [Lin, Yongjing; Hettick, Mark; Alexandrova, Anastassia N.] Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90025 USA. [Javey, Ali] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Cronin, SB (reprint author), Univ So Calif, Dept Chem, Los Angeles, CA 90089 USA. EM scronin@usc.edu RI Javey, Ali/B-4818-2013; Qiu, Jing/N-5229-2016 FU ARO [W911NF-14-1-0228]; NSF [CBET-0846725]; Air Force Office of Scientific Research under AFOSR BRI [FA9550-12-1-0481]; National Science Foundation [ACI-1053575] FX This research was supported by ARO Award No. W911NF-14-1-0228 (to J.Q.), NSF Award No. CBET-0846725 (to G.Z.), and Air Force Office of Scientific Research under AFOSR BRI Grant FA9550-12-1-0481 (to A.N.A). This work used the Extreme Science and Engineering Discovery Environment (XSEDE),33 which is supported by National Science Foundation grant number ACI-1053575. NR 34 TC 12 Z9 12 U1 14 U2 97 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 SEP PY 2015 VL 15 IS 9 BP 6177 EP 6181 DI 10.1021/acs.nanolett.5b02511 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 CR3SF UT WOS:000361252700079 PM 26267352 ER PT J AU Li, RP Bian, KF Wang, YX Xu, HW Hollingsworth, JA Hanrath, T Fang, JY Wang, ZW AF Li, Ruipeng Bian, Kaifu Wang, Yuxuan Xu, Hongwu Hollingsworth, Jennifer A. Hanrath, Tobias Fang, Jiye Wang, Zhongwu TI An Obtuse Rhombohedral Superlattice Assembled by Pt Nanocubes SO NANO LETTERS LA English DT Article DE Pt nanocube; self-assembly; obtuse rhombohedral; superlattice; SAXS and WAXS; supercrystallography ID SHAPE-CONTROLLED SYNTHESIS; COLLOIDAL SUPERPARTICLES; PHASE-TRANSFORMATION; SILVER NANOCRYSTALS; BUILDING-BLOCKS; NANOPARTICLES; MONODISPERSE; ATTACHMENT; PARTICLES; FILMS AB We grew large single three-dimensional supercrystals from colloidal Pt nanocubes (NCs) suspended in hexane. A synchrotron-based two circle diffractometer was used to obtain an unprecedented level of detail from full sets of small/wide-angle X-ray scattering (SAXS/WAXS) patterns. Automatic indexing and simulations of X-ray patterns enabled detailed reconstruction of NC translation and shape orientation within the supercrystals from atomic to mesometric levels. The supercrystal has an obtuse rhombohedral (Rh) superlattice with space group R3m and a trigonal cell angle of 106.2 degrees. Individual NCs orient themselves in a manner of atomic Pt[111] parallel to superlattice Rh[111]. We analyzed the superlattice structure in context of three spatial relationships of proximate NCs including face-to-face, edge-to-edge, and corner-to-corner configurations. Detailed analysis of supercrystal structure reveals nearly direct corner-to-corner contacts and a tight interlocking NC structure. We employed the correlations between strain and lattice distortion and established the first structural correlating mechanism between five superlattice polymorphs to elucidate the superlattice transformations and associated developing pathways. Together, the experimental and modeling results provide comprehensive structural information toward controlling design and efficient materials-processing for large fabrication of nanobased functional materials with tailored structures and desired properties. C1 [Li, Ruipeng; Wang, Zhongwu] Cornell Univ, Cornell High Energy Synchrotron Source, Ithaca, NY 14853 USA. [Bian, Kaifu; Hanrath, Tobias] Cornell Univ, Sch Chem & Bimol Engn, Ithaca, NY 14853 USA. [Wang, Yuxuan; Fang, Jiye] SUNY Binghamton, Dept Chem, Binghamton, NY 13902 USA. [Xu, Hongwu] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. [Hollingsworth, Jennifer A.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. RP Wang, ZW (reprint author), Cornell Univ, Cornell High Energy Synchrotron Source, Ithaca, NY 14853 USA. EM zw42@cornell.edu RI Bian, Kaifu /P-8369-2015; Li, Ruipeng/A-3691-2014; OI Li, Ruipeng/0000-0001-8176-3138; Xu, Hongwu/0000-0002-0793-6923 FU Laboratory Directed Research and Development (LDRD) program of Los Alamos National Laboratory; DOE [DE-AC52-06NA25396]; NSF [DMR-1332208] FX We appreciate technical support from many CHESS staff and invaluable discussions with many colleagues at Cornell University. Particular thanks go to Marian Szebenyi and Tiit Lukk for crystallographic programming indexing and Sol Gruner and Bill Bassett for scientific inspiration. This work is partially supported by the Laboratory Directed Research and Development (LDRD) program of Los Alamos National Laboratory, which is operated by Los Alamos National Security LLC, under DOE Contract DE-AC52-06NA25396. CHESS is supported by the NSF award DMR-1332208. NR 46 TC 15 Z9 15 U1 14 U2 78 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 SEP PY 2015 VL 15 IS 9 BP 6254 EP 6260 DI 10.1021/acs.nanolett.5b02879 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 CR3SF UT WOS:000361252700090 PM 26280872 ER PT J AU Birch, M Singh, B Dillmann, I Abriola, D Johnson, TD McCutchan, EA Sonzogni, AA AF Birch, M. Singh, B. Dillmann, I. Abriola, D. Johnson, T. D. McCutchan, E. A. Sonzogni, A. A. TI Evaluation of Beta-Delayed Neutron Emission Probabilities and Half-Lives for Z=2-28 SO NUCLEAR DATA SHEETS LA English DT Article ID NUCLEAR PROPERTIES; ISOTOPES; DECAY; REFERENCES; PRECURSORS AB We present an evaluation and compilation of beta-delayed neutron probabilities and half-lives for nuclei in the region Z = 2 - 28 (He-8 - Ni-80) This article includes the recommended values of these quantities as well as a compiled list of experimental measurements for each nucleus in the region for which beta-delayed neutron emission is possible. The literature cut-off for this work is August 15th, 2015. Some notable cases as well as new standards for beta-delayed neutron measurements in this mass region are also discussed. C1 [Birch, M.; Singh, B.] McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. [Dillmann, I.] TRIUMF, Vancouver, BC V6T 2A3, Canada. [Abriola, D.] CNEA, TANDAR Lab, Dept Phys, Buenos Aires, DF, Argentina. [Johnson, T. D.; McCutchan, E. A.; Sonzogni, A. A.] Brookhaven Natl Lab, Natl Nucl Data Ctr, Upton, NY 11973 USA. RP Singh, B (reprint author), McMaster Univ, Dept Phys & Astron, Hamilton, ON L8S 4M1, Canada. EM ndgroup@mcmaster.ca FU Office of Nuclear Physics, Office of Science of the U.S. Department of Energy; Natural Sciences and Engineering Research Council of Canada (NSERC); Office of Nuclear Physics, Office of Science of the U.S. Department of Energy [DE-AC02-98CH10886]; Brookhaven Science Associates, LLC; German Helmholtz association via the Young Investigators project [VH-NG-627]; Canadian NSERC Grants [SAPIN-2014-00028, RG-PAS 462257-2014]; National Research Council of Canada FX We would like to thank Stephanie Ciccone for providing us with her chart of nuclides software for the figures in this work. The work at McMaster was partly funded by the Office of Nuclear Physics, Office of Science of the U.S. Department of Energy and by the Natural Sciences and Engineering Research Council of Canada (NSERC). Work at Brookhaven National Laboratory was sponsored by the Office of Nuclear Physics, Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-98CH10886 with Brookhaven Science Associates, LLC. The work of I. Dillmann is supported by the German Helmholtz association via the Young Investigators project VH-NG-627 and the Canadian NSERC Grants SAPIN-2014-00028 and RG-PAS 462257-2014. TRIUMF receives federal funding via a contribution agreement through the National Research Council of Canada. This work has been performed in the framework of a Coordinated Research Project of the International Atomic Energy Agency (IAEA) on the "Development of a Reference Database for beta-delayed neutron emission data". NR 26 TC 2 Z9 2 U1 0 U2 1 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 SEP-OCT PY 2015 VL 128 BP 131 EP 184 DI 10.1016/j.nds.2015.08.002 PG 54 WC Physics, Nuclear SC Physics GA CR7AM UT WOS:000361500000002 ER PT J AU Kiedrowski, BC Brown, FB Conlin, JL Favorite, JA Kahler, AC Kersting, AR Parsons, DK Walker, JL AF Kiedrowski, Brian C. Brown, Forrest B. Conlin, Jeremy L. Favorite, Jeffrey A. Kahler, Albert C. Kersting, Alyssa R. Parsons, D. Kent Walker, Jessie L. TI Whisper: Sensitivity/Uncertainty-Based Computational Methods and Software for Determining Baseline Upper Subcritical Limits SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article ID MONTE-CARLO; SENSITIVITY; ENDF/B-VII.1; SCALE; MCNP6 AB Nuclear criticality safety analysis using computational methods such as a Monte Carlo method must establish, for a defined area of applicability, an upper subcritical limit (USL), which is a calculated multiplication factor k that can be treated as actually subcritical and is derived from a calculational margin (combination of bias and bias uncertainty) and a margin of subcriticality. Whisper, a nonparametric, extreme-value method based on sensitivity/uncertainty techniques and the associated software are presented. Whisper uses benchmark critical experiments, nuclear data sensitivities from the continuous-energy Monte Carlo transport software MCNP, and nuclear covariance data to set a baseline USL. Comparisons with a traditional parametric approach for validation, which requires benchmark data to be normally distributed, show that Whisper typically obtains similar or more conservative calculational margins; comparisons with a rank-order nonparametric approach show that Whisper obtains less stringent cakulational margins. C1 [Kiedrowski, Brian C.] Univ Michigan, Dept Nucl Engn & Radiol Sci, Ann Arbor, MI 48109 USA. [Kiedrowski, Brian C.; Brown, Forrest B.; Conlin, Jeremy L.; Favorite, Jeffrey A.; Kahler, Albert C.; Kersting, Alyssa R.; Parsons, D. Kent; Walker, Jessie L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Kiedrowski, BC (reprint author), Univ Michigan, Dept Nucl Engn & Radiol Sci, 2355 Bonisteel Blvd, Ann Arbor, MI 48109 USA. EM bckiedro@umich.edu FU U.S. Department of Energy/National Nuclear Security Administration (DOE/NNSA) Nuclear Criticality Safety Program (NCSP); Advanced Scientific Computing (ASC) program FX This work was jointly funded by the U.S. Department of Energy/National Nuclear Security Administration (DOE/NNSA) Nuclear Criticality Safety Program (NCSP) and the Advanced Scientific Computing (ASC) program. The authors would like to thank the generous consultation by staff at ORNL, including and in no particular order: B. Rearden, C. Perfetti, W. J. Marshall, D. Mueller, and D. Bowen. The authors would also like to thank M. Mitchell at LANL, who provided useful discussions related to how computational analysis relates to the more extensive process of performing criticality safety evaluations. NR 46 TC 1 Z9 1 U1 1 U2 1 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD SEP PY 2015 VL 181 IS 1 BP 17 EP 47 PG 31 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5ZP UT WOS:000361423200002 ER PT J AU Ibrahim, AM Wilson, PPH Sawan, ME Mosher, SW Peplow, DE Wagner, JC Evans, TM Grove, RE AF Ibrahim, Ahmad M. Wilson, Paul P. H. Sawan, Mohamed E. Mosher, Scott W. Peplow, Douglas E. Wagner, John C. Evans, Thomas M. Grove, Robert E. TI Automatic Mesh Adaptivity for Hybrid Monte Carlo/Deterministic Neutronics Modeling of Difficult Shielding Problems SO NUCLEAR SCIENCE AND ENGINEERING LA English DT Article ID VARIANCE REDUCTION; NUCLEAR ANALYSIS; SCALE; CODE AB The well-established Consistent Adjoint Driven Importance Sampling (CADIS) and the Forward Weighted Consistent Adjoint Driven Importance Sampling (FW-CADIS) hybrid Monte Carlo/deterministic techniques have dramatically increased the efficiency of neutronics simulations, yielding accurate solutions for increasingly complex problems through full-scale, high-fidelity simulations. However, for full-scale simulations of very large and geometrically complex nuclear energy systems, even the CADIS and FW-CADIS techniques can reach the CPU and memory limits of all but the vet)) powelful supercomputers. In this work, three mesh adaptivity algorithms were developed to reduce the computational resource requirements of CADIS and FW-CADIS without sacrificing their efficiency improvements. First, a macromaterial approach was developed to enhance the fidelity of the deterministic models without changing the mesh. Second, a deterministic mesh refinement algorithm was developed to generate meshes that capture as much geometric detail as possible without exceeding a specified maximum number of mesh elements. Finally, a weight window (WW) coarsening (WWC) algorithm was developed to decouple the WW mesh and energy bins from the mesh and energy group structure of the deterministic calculations. By removing the memory constraint of the WW map from the resolution of the mesh and the energy group structure of the deterministic calculations, the WWC algorithm allows higher-fidelity deterministic calculations that, consequently, increase the efficiency and reliability of the CADIS and the FW-CADIS simulations. The three algorithms were used to enhance an FW-CADIS calculation of the prompt dose rate throughout the ITER experimental facility. Using these algorithms increased both the number of mesh tally elements in which nonzero results were obtained (+23.3%) and the overall efficiency of the calculation (a factor of >3.4). The three algorithms enabled this difficult calculation to be accurately solved using an FW-CADIS simulation on a 94-CPU computer cluster, eliminating the need for a world-class supercomputer. C1 [Ibrahim, Ahmad M.; Mosher, Scott W.; Peplow, Douglas E.; Wagner, John C.; Evans, Thomas M.; Grove, Robert E.] Oak Ridge Natl Lab, Reactor & Nucl Syst Div, Oak Ridge, TN 37831 USA. [Wilson, Paul P. H.; Sawan, Mohamed E.] Univ Wisconsin, Madison, WI 53706 USA. RP Ibrahim, AM (reprint author), Oak Ridge Natl Lab, Reactor & Nucl Syst Div, POB 2008,Bldg 5700, Oak Ridge, TN 37831 USA. EM ibrahimam@ornl.gov RI Wagner, John/K-3644-2015 OI Wagner, John/0000-0003-0257-4502 FU U.S. Department of Energy [DE-AC05-00OR22725] FX This manuscript has been authored by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the U.S. Department of Energy. NR 20 TC 0 Z9 0 U1 3 U2 7 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5639 EI 1943-748X J9 NUCL SCI ENG JI Nucl. Sci. Eng. PD SEP PY 2015 VL 181 IS 1 BP 48 EP 59 PG 12 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR5ZP UT WOS:000361423200003 ER PT J AU Shin, DH Yoon, SJ Tak, NI Park, GC Cho, HK AF Shin, Dong-Ho Yoon, Su-Jong Tak, Nam-Il Park, Goon-Cherl Cho, Hyoung-Kyu TI ANALYTICAL STUDY ON THE EFFECTIVE THERMAL CONDUCTIVITY OF VHTR FUEL BLOCK GEOMETRY WITH MULTIPLE CYLINDRICAL HOLES SO NUCLEAR TECHNOLOGY LA English DT Article; Proceedings Paper CT International Congress on Advances in Nuclear Power Plants (ICAPP) CY APR 06-09, 2014 CL Charlotte, NC SP EXCEL Servi Corp Nucl Eng Consulting, AREVA, Exelon Generat, MITSUBISHI Heavy Ind LTD, MNES, CBI, TOSHIBA, Westinghouse DE effective thermal conductivity; GAMMA plus code; Very High Temperature Reactor AB In Korea, the Very High Temperature Gas-Cooled Reactor (VHTR) PMR200 is being developed in the Nuclear Hydrogen Development and Demonstration project. Its core consists of hexagonal prism-shaped graphite blocks for the fuel and reflector, and each hexagonal fuel block contains 108 cylindrical coolant holes and 210 fuel compacts. Because of these holes and fuels, the heat transfer in lateral directions in the fuel blocks becomes very complicated. Especially in accident situations when forced convection is lost, the majority of the afterheat flows in the radial direction by conduction across the large number of coolant holes. Moreover, radiation heat transfer is supposed to be added to the radial heat transfer modes owing to the high temperature of the VHTR core. Because of these complexities in radial heat transfer, reliable modeling for effective thermal conductivity (ETC) is required in order to analyze the reactor core thermal behavior using lumped-parameter codes, which are often used to evaluate the integrity of nuclear fuel embedded in the graphite block. In this study, the ETC model adopted in the GAMMA+ code was introduced, and the adequacy of the model was assessed by the commercial computational fluid dynamics (CFD) code CFX-13. The results of the CFD analysis were consistent with the ETC model in general even if a slight disagreement was shown for the case of high temperature. From these analyses, it could be concluded that the ETC model adopted in the GAMMA+ code is an adequate model for the analysis of the PMR200 reactor core. Moreover, it was found that the effect of fuel gap can cause an overprediction of the ETC if the fuel compact thermal conductivity is larger than the applicable range of the model. C1 [Shin, Dong-Ho; Park, Goon-Cherl; Cho, Hyoung-Kyu] Seoul Natl Univ, Dept Nucl Engn, Seoul 151742, South Korea. [Yoon, Su-Jong] Idaho Natl Lab, Idaho Falls, ID 83415 USA. [Tak, Nam-Il] Korea Atom Energy Res Inst, Daejeon 305353, South Korea. RP Shin, DH (reprint author), Seoul Natl Univ, Dept Nucl Engn, 1 Gwanak Ro, Seoul 151742, South Korea. EM chohk@snu.ac.kr FU NHDD project [NRF-2014M2A8A2021297]; Korea Radiation Safety Foundation (KORSAFE) grant - Korean government (NSSC) (Nuclear Safety Research Center Program) [1305011] FX This study was supported in part by the NHDD project coordinated by KAERI (NRF-2014M2A8A2021297) and by the Korea Radiation Safety Foundation (KORSAFE) grant funded by the Korean government (NSSC) (Nuclear Safety Research Center Program: 1305011). NR 15 TC 0 Z9 0 U1 0 U2 0 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD SEP PY 2015 VL 191 IS 3 BP 213 EP 222 PG 10 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR4YA UT WOS:000361344800003 ER PT J AU Park, YS Zhao, XR Dworzanski, P Gima, ZT Vilim, RB AF Park, Young S. Zhao, Xiaorui Dworzanski, Pawel Gima, Zachary T. Vilim, Richard B. TI INTERACTIVE SIMULATION AND VISUALIZATION OF IN-REACTOR AND UNDER-SODIUM VIEWING OPERATIONS SO NUCLEAR TECHNOLOGY LA English DT Article; Proceedings Paper CT International Congress on Advances in Nuclear Power Plants (ICAPP) CY APR 06-09, 2014 CL Charlotte, NC SP EXCEL Servi Corp Nucl Eng Consulting, AREVA, Exelon Generat, MITSUBISHI Heavy Ind LTD, MNES, CBI, TOSHIBA, Westinghouse DE virtual reality; interactive simulation; sodium fast reactor ID SYSTEM AB A prototype virtual reality simulator for mechanical operations in a sodium-cooled fast reactor is described. Developing simulation capabilities for fuel-handling operations and component inspection are of particular emphasis. Building on the first prototype, the objective is to provide multimodal (visual and haptic) sensing functionality, improve component models, and implement select scenarios for demonstration. RoboticsLab, a robotics software development framework, enables the necessary integration and development for mechanical operations simulation, supporting the capabilities for the construction of the virtual reality environment, fast robot prototyping, dynamics simulation, and customized sensing. Special emphasis was given to the simulation of the fuel-handling system and under-sodium viewing operation, which is one of the bottlenecks in the sodium-cooled fast reactor technology roadmap. By providing computer-based visualization, the virtual reality simulator can facilitate better reactor operation training and more comprehensive understanding and development of new concepts in integral mechanical operations. C1 [Park, Young S.; Zhao, Xiaorui; Dworzanski, Pawel; Gima, Zachary T.; Vilim, Richard B.] Argonne Natl Lab, Nucl Engn Div, Lemont, IL 60439 USA. RP Park, YS (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Lemont, IL 60439 USA. EM ypark@anl.gov FU U.S. Department of Energy, Basic Energy Sciences, Office of Science [DE-AC02-06CH11357] FX This work is supported by the U.S. Department of Energy, Basic Energy Sciences, Office of Science, under contract DE-AC02-06CH11357. NR 15 TC 0 Z9 0 U1 0 U2 0 PU AMER NUCLEAR SOC PI LA GRANGE PK PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA SN 0029-5450 EI 1943-7471 J9 NUCL TECHNOL JI Nucl. Technol. PD SEP PY 2015 VL 191 IS 3 BP 223 EP 233 PG 11 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR4YA UT WOS:000361344800004 ER PT J AU Passerini, S Vilim, RB AF Passerini, Stefano Vilim, Richard B. TI DESIGNING FOR INHERENT CONTROL IN LIQUID-METAL ADVANCED SMALL MODULAR REACTORS SO NUCLEAR TECHNOLOGY LA English DT Article; Proceedings Paper CT International Congress on Advances in Nuclear Power Plants (ICAPP) CY APR 06-09, 2014 CL Charlotte, NC SP EXCEL Servi Corp Nucl Eng Consulting, AREVA, Exelon Generat, MITSUBISHI Heavy Ind LTD, MNES, CBI, TOSHIBA, Westinghouse DE advanced small; modular reactors; passive safety; inherent control AB Simulation results are presented for a design strategy that seeks to achieve inherent control and passive safety for liquid-metal advanced small modular reactors. The approach places an increased reliance on passive feedbacks to regulate plant operation. A reference liquid-metal reactor design is defined to serve as a baseline against which innovative design concepts can be compared with respect to operational performance. The definition assigns values to key plant parameters related to materials type, component data, system configuration (loop versus pool type), fuel cycle (burner versus breakeven versus breeder), and balance of plant. The reference design represents the state of the art of conventional fast reactor technology in terms of economics of electricity production, use of active control systems, and standard operation (e.g., refueling eveiy 2 to 3 years). Innovative design features and associated control strategies are then investigated for reducing-the size of upset imitators and for improving also the safety of the inherent response to the initiator. Initiators include failures of active systems and operator errors. At the same time the ability of the modified plant to meet normal grid demands subject to constraints on temperature rates of change is assessed. Results presented indicate that operational performance can be maintained while active system initiator size is reduced resulting in improved safety. Essentially, the innovations introduce inherent feedback mechanisms that serve to reduce the magnitude of the control action of the active control systems. C1 [Passerini, Stefano; Vilim, Richard B.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA. RP Passerini, S (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA. EM stefano@anl.gov FU U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX This manuscript has been created by UChicago Argonne, LLC, operator of Argonne National Laboratory (ANL). ANL, a U.S. Department of Energy Office of Science laboratory, is operated under contract DE-AC02-06CH11357. NR 18 TC 0 Z9 0 U1 0 U2 5 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 SEP PY 2015 VL 191 IS 3 BP 254 EP 267 PG 14 WC Nuclear Science & Technology SC Nuclear Science & Technology GA CR4YA UT WOS:000361344800007 ER PT J AU Mohamed, L Sultan, M Ahmed, M Zaki, A Sauck, W Soliman, F Yan, E Elkadiri, R Abouelmagd, A AF Mohamed, Lamees Sultan, Mohamed Ahmed, Mohamed Zaki, Abotalib Sauck, William Soliman, Farouk Yan, Eugene Elkadiri, Racha Abouelmagd, Abdou TI Structural Controls on Groundwater Flow in Basement Terrains: Geophysical, Remote Sensing, and Field Investigations in Sinai SO SURVEYS IN GEOPHYSICS LA English DT Review DE Sinai; Groundwater flow; Very low frequency; Magnetic; Radar backscattering; Remote sensing ID ARABIAN-NUBIAN SHIELD; NAJD SHEAR SYSTEM; SOIL-MOISTURE; RED-SEA; SOUTHERN SINAI; DYKE SWARMS; INTEGRATED APPROACH; EASTERN DESERT; SUEZ RIFT; EGYPT AB An integrated [very low frequency (VLF) electromagnetic, magnetic, remote sensing, field, and geographic information system (GIS)] study was conducted over the basement complex in southern Sinai (Feiran watershed) for a better understanding of the structural controls on the groundwater flow. The increase in satellite-based radar backscattering values following a large precipitation event (34 mm on 17-18 January 2010) was used to identify water-bearing features, here interpreted as preferred pathways for surface water infiltration. Findings include: (1) spatial analysis in a GIS environment revealed that the distribution of the water-bearing features (conductive features) corresponds to that of fractures, faults, shear zones, dike swarms, and wadi networks; (2) using VLF (43 profiles), magnetic (7 profiles) techniques, and field observations, the majority (85 %) of the investigated conductive features were determined to be preferred pathways for groundwater flow; (3) northwest-southeast- to north-south-trending conductive features that intersect the groundwater flow (southeast to northwest) at low angles capture groundwater flow, whereas northeast-southwest to east-west features that intersect the flow at high angles impound groundwater upstream and could provide potential productive well locations; and (4) similar findings are observed in central Sinai: east-west-trending dextral shear zones (Themed and Sinai Hinge Belt) impede south to north groundwater flow as evidenced by the significant drop in hydraulic head (from 467 to 248 m above mean sea level) across shear zones and by reorientation of regional flow (south-north to southwest-northeast). The adopted integrated methodologies could be readily applied to similar highly fractured basement arid terrains elsewhere. C1 [Mohamed, Lamees; Sultan, Mohamed; Ahmed, Mohamed; Zaki, Abotalib; Sauck, William; Elkadiri, Racha] Western Michigan Univ, Dept Geosci, Kalamazoo, MI 49008 USA. [Mohamed, Lamees] Mansoura Univ, Dept Geol, Mansoura 35516, Egypt. [Ahmed, Mohamed; Soliman, Farouk; Abouelmagd, Abdou] Suez Canal Univ, Dept Geol, Ismailia 41522, Egypt. [Yan, Eugene] Argonne Natl Lab, Div Environm Sci, Argonne, IL 60439 USA. [Abouelmagd, Abdou] King Abdullah Univ Sci & Technol, Water Desalinat & Reuse Ctr, Earth Syst Observat & Modeling, Thuwal 239556900, Saudi Arabia. RP Sultan, M (reprint author), Western Michigan Univ, Dept Geosci, 1903 West Michigan Ave, Kalamazoo, MI 49008 USA. EM mohamed.sultan@wmich.edu OI Abouelmagd, Abdou/0000-0003-2128-0630; Sauck, William/0000-0003-2911-3044 FU NATO Science for Peace grant [SFP 982614]; Earth Sciences Remote Sensing facility at Western Michigan University; ESA [11920] FX This research is supported by the NATO Science for Peace grant (SFP 982614) awarded to Western Michigan University, and by the Earth Sciences Remote Sensing facility at Western Michigan University. We also acknowledge the support of ESA data grant 11920 for the provision of the ENVISAT radar scenes. We thank Dr. Khaled Mamoun from Suez Canal University and our field guides Mohamed El Shaeir and Mohamed Mansour for facilitating field work in Sinai, and our colleagues (Kyle Chouinard and Malgorzata Krawczyk) at the Earth Sciences Remote Sensing facility for their inputs and for their helpful discussions. NR 64 TC 2 Z9 2 U1 5 U2 16 PU SPRINGER PI DORDRECHT PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS SN 0169-3298 EI 1573-0956 J9 SURV GEOPHYS JI Surv. Geophys. PD SEP PY 2015 VL 36 IS 5 BP 717 EP 742 DI 10.1007/s10712-015-9331-5 PG 26 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA CR6YV UT WOS:000361495400005 ER PT J AU Degreif, D Bertl, A Keasling, JD Budin, I AF Degreif, Daniel Bertl, Adam Keasling, Jay D. Budin, Itay TI A novel flocculation pathway mediated by ER membrane fluidity SO YEAST LA English DT Meeting Abstract CT 27th International Conference on Yeast Genetics and Molecular Biology (ICYGMB) CY SEP 06-12, 2015 CL Fondazione Edmund Mach, Levico Terme, ITALY SP Inst Cell Biol Nas Ukraine, Roche, Singer Instruments, Tema Ric, EMBO, Wiley Blackwell, Federat European Microbiol Soc, Assoc Genetica Italiana, Stanford Univ, DSB, Athesina Studiorum Univ, Soc Italiana Microbiologia Generale & Biotecnologie Microbiche, Saccharomyces Genome Database, Fondazione Bruno Kessler, Prov Autonoma Trento HO Fondazione Edmund Mach C1 [Degreif, Daniel; Keasling, Jay D.; Budin, Itay] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Emeryville, CA USA. [Degreif, Daniel; Bertl, Adam] Tech Univ Darmstadt, Dept Biol, Yeast Membrane Biol, Darmstadt, Hessen, Germany. NR 0 TC 0 Z9 0 U1 2 U2 8 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0749-503X EI 1097-0061 J9 YEAST JI Yeast PD SEP PY 2015 VL 32 SU 1 MA PS3-7 BP S117 EP S117 PG 1 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Microbiology; Mycology SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Microbiology; Mycology GA CR6OF UT WOS:000361466200172 ER PT J AU Hittinger, CT AF Hittinger, Chris Todd TI The Evolution of wild and domesticated Saccharomyces eubayanus genomes SO YEAST LA English DT Meeting Abstract CT 27th International Conference on Yeast Genetics and Molecular Biology (ICYGMB) CY SEP 06-12, 2015 CL Fondazione Edmund Mach, Levico Terme, ITALY SP Inst Cell Biol Nas Ukraine, Roche, Singer Instruments, Tema Ric, EMBO, Wiley Blackwell, Federat European Microbiol Soc, Assoc Genetica Italiana, Stanford Univ, DSB, Athesina Studiorum Univ, Soc Italiana Microbiologia Generale & Biotecnologie Microbiche, Saccharomyces Genome Database, Fondazione Bruno Kessler, Prov Autonoma Trento HO Fondazione Edmund Mach C1 [Hittinger, Chris Todd] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, JF Crow Inst Study Evolut,Wisconsin Energy Inst, Lab Genet,Genome Ctr Wisconsin, Madison, WI 53706 USA. NR 0 TC 0 Z9 0 U1 1 U2 2 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0749-503X EI 1097-0061 J9 YEAST JI Yeast PD SEP PY 2015 VL 32 SU 1 MA RT1-3 BP S48 EP S48 PG 1 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Microbiology; Mycology SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Microbiology; Mycology GA CR6OF UT WOS:000361466200038 ER PT J AU Atkinson, RW John, SS Dyck, O Unocic, KA Unocic, RR Burke, CS Cisco, JW Rice, CA Zawodzinski, TA Papandrew, AB AF Atkinson, Robert W., III John, Samuel St. Dyck, Ondrej Unocic, Kinga A. Unocic, Raymond R. Burke, Colten S. Cisco, Joshua W. Rice, Cynthia A. Zawodzinski, Thomas A., Jr. Papandrew, Alexander B. TI Support less, Bismuth-Modified Palladium Nanotubes with Improved Activity and Stability for Formic Acid Oxidation SO ACS CATALYSIS LA English DT Article DE formic acid oxidation; palladium nanotube; bismuth adatom; chemical vapor deposition; templated synthesis; anodic alumina ID ABSORPTION FINE-STRUCTURE; NOBLE-METAL ELECTRODES; FUEL-CELLS; PLATINUM-ELECTRODES; PARTICLE-SIZE; PT(111) ELECTRODES; SURFACE CHARACTERIZATION; IRREVERSIBLE ADSORPTION; PD NANOPARTICLES; CARBON-MONOXIDE AB Palladium nanotubes (PdNTs) were synthesized by templated vapor deposition and investigated for formic acid electrooxidation. Annealed PdNTs are 2.4 times more active (2.19 mA/cm(2)) than commercial carbon-supported palladium (0.91 mA/cm(2)) at 0.3 V vs RHE. Bismuth modification improved nanotube performance over 4 times (3.75 mA/cm(2)) vs Pd/C and nearly 2 times vs unmodified PdNTs. A surface Bi coverage of 80% results in optimal site-specific activity by drastically reducing surface-poisoning CO generation during formic acid electrooxidation. The Bi-modified PdNTs are exceptionally stable, maintaining 2 times the area-normalized current density as Pd/C after 24 h at 0.2 V vs RHE. We attribute the enhanced activity and stability of the nanotube catalysts to the presence of highly coordinated surfaces, mimicking a flat polycrystal while retaining high surface area geometry. C1 [Atkinson, Robert W., III; John, Samuel St.; Dyck, Ondrej; Zawodzinski, Thomas A., Jr.; Papandrew, Alexander B.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. [Unocic, Raymond R.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. [Burke, Colten S.; Cisco, Joshua W.; Rice, Cynthia A.] Tennessee Technol Univ, Dept Chem Engn, Cookeville, TN 38505 USA. [Rice, Cynthia A.] Tennessee Technol Univ, Ctr Mfg Res, Cookeville, TN 38505 USA. [Unocic, Kinga A.; Zawodzinski, Thomas A., Jr.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. RP Papandrew, AB (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA. EM apapandr@utk.edu RI Dyck, Ondrej/A-3294-2016 OI Dyck, Ondrej/0000-0001-8200-9874 FU NSF [EPS-1004083]; Advanced Photon Source, U.S. Department of Energy (DOE) Office of Science User Facility [DE-AC02-06CH11357] FX Support of this work was provided by the NSF-funded TN-SCORE program, NSF EPS-1004083, under Thrust 2. STEM was conducted as part of a user proposal at ORNL's Center for Nanophase Materials Sciences (CNMS), which is an Office of Science User Facility. This research used resources of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 74 TC 5 Z9 5 U1 10 U2 35 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 SEP PY 2015 VL 5 IS 9 BP 5154 EP 5163 DI 10.1021/acscatal.5b01239 PG 10 WC Chemistry, Physical SC Chemistry GA CR1MT UT WOS:000361089700023 ER PT J AU Zall, CM Linehan, JC Appel, AM AF Zall, Christopher M. Linehan, John C. Appel, Aaron M. TI A Molecular Copper Catalyst for Hydrogenation of CO2 to Formate SO ACS CATALYSIS LA English DT Article DE CO2; copper; hydrogenation; catalysis; H-2 activation; DBU ID DEFINED IRON CATALYST; CARBON-DIOXIDE; METHANOL SYNTHESIS; COMPLEXES; BICARBONATES; REDUCTION; LIGANDS; DEHYDROGENATION; REACTIVITY; INSERTION AB There is widespread interest in the hydrogenation of CO2 to energy-rich products such as formate. However, first-row transition metal catalysts for the hydrogenation of CO2 to formate remain rare. Copper complexes are widely used in the reduction of organic substrates, but their use in the catalytic hydrogenation of CO2 has been limited. Here, we demonstrate that the copper(I) complex LCu(MeCN)PF6 is an active catalyst for CO2 hydrogenation in the presence of a suitable base. Screening of bases and studies of catalytic reactions by in operando spectroscopy revealed important and unusual roles for the base in promoting H-2 activation and turnover. C1 [Zall, Christopher M.; Linehan, John C.; Appel, Aaron M.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Appel, AM (reprint author), Pacific NW Natl Lab, POB 999,MS K2-57, Richland, WA 99352 USA. EM aaron.appel@pnnl.gov OI Appel, Aaron/0000-0002-5604-1253 FU U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National Laboratory is operated by Battelle for the US Department of Energy. NR 40 TC 18 Z9 18 U1 12 U2 128 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 SEP PY 2015 VL 5 IS 9 BP 5301 EP 5305 DI 10.1021/acscatal.5b01646 PG 5 WC Chemistry, Physical SC Chemistry GA CR1MT UT WOS:000361089700037 ER PT J AU Hsieh, YC Senanayake, SD Zhang, Y Xu, WQ Polyansky, DE AF Hsieh, Yu-Chi Senanayake, Sanjaya D. Zhang, Yu Xu, Wenqian Polyansky, Dmitry E. TI Effect of Chloride Anions on the Synthesis and Enhanced Catalytic Activity of Silver Nanocoral Electrodes for CO2 Electroreduction SO ACS CATALYSIS LA English DT Article DE nanoporous Ag; chloride modification; carbon dioxide reduction; electrocatalysis; high selectivity ID ELECTROCHEMICAL DOUBLE-LAYER; CARBON-DIOXIDE REDUCTION; AU NANOPARTICLES; ELECTROCATALYTIC REDUCTION; CU NANOPARTICLES; METAL-CATALYSTS; ACIDIC MEDIA; COPPER; SURFACES; XPS AB Metallic silver (Ag) is known as an efficient electrocatalyst for the conversion of carbon dioxide (CO2) to carbon monoxide (CO) in aqueous or nonaqueous electrolytes. However, polycrystalline silver electrocatalysts require significant overpotentials in order to achieve high selectivity toward CO2 reduction, as compared to the side reaction of hydrogen evolution. Here we report a high-surface-area Ag nanocoral catalyst, fabricated by an oxidation reduction method in the presence of chloride anions in an aqueous medium, for the electro-reduction of CO2 to CO with a current efficiency of 95% at the low overpotential of 0.37 V and the current density of 2 mA cm(-2). A lower limit of TOF of 0.4 s(-1) and TON > 8.8 X 10(4) (over 72 h) was estimated for the Ag nanocoral catalyst at an overpotential of 0.49 V. The Ag nanocoral catalyst demonstrated a 32-fold enhancement in surface-area-normalized activity, at an overpotential of 0.49 V, as compared to Ag foil. We found that, in addition to the effect on nanomorphology, the adsorbed chloride anions play a critical role in the observed enhanced activity and selectivity of the Ag nanocoral electrocatalyst toward CO2 reduction. Synchrotron X-ray photoelectron spectroscopy (XPS) studies along with a series of control experiments suggest that the chloride anions, remaining adsorbed on the catalyst surface under electrocatalytic conditions, can effectively inhibit the side reaction of hydrogen evolution and enhance the catalytic performance for CO2 reduction. C1 [Hsieh, Yu-Chi; Senanayake, Sanjaya D.; Zhang, Yu; Xu, Wenqian; Polyansky, Dmitry E.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. RP Polyansky, DE (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM dep@bnl.gov RI Polyansky, Dmitry/C-1993-2009; Senanayake, Sanjaya/D-4769-2009; OI Polyansky, Dmitry/0000-0002-0824-2296; Senanayake, Sanjaya/0000-0003-3991-4232; Hsieh, Yu-Chi/0000-0003-0823-6571 FU U.S. Department of Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886, DE-SC0012704]; Division of Chemical Sciences, Geosciences, & Biosciences within Office of Basic Energy Sciences; BNL [13-013] FX We thank Dr. D. C. Grills for help with preparation of this manuscript. This work was carried out at Brookhaven National Laboratory (BNL) under Contracts DE-AC02-98CH10886 and DE-SC0012704 with the U.S. Department of Energy, Office of Science, and supported in part by its Division of Chemical Sciences, Geosciences, & Biosciences within the Office of Basic Energy Sciences. The research was initiated with support from the BNL Laboratory Directed Research and Development Project No. 13-013. XPS/XRD measurements and electron microscopy were carried out at the National Synchrotron Light Source and the Center for Functional Nanomaterials of BNL, which are supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contracts DE-AC02-98CH10886 and DE-SC0012704. NR 62 TC 25 Z9 25 U1 22 U2 151 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 SEP PY 2015 VL 5 IS 9 BP 5349 EP 5356 DI 10.1021/acscatal.5b01235 PG 8 WC Chemistry, Physical SC Chemistry GA CR1MT UT WOS:000361089700043 ER PT J AU Ho, MH Rousseau, R Roberts, JAS Wiedner, ES Dupuis, M DuBois, DL Bullock, RM Raugei, S AF Ho, Ming-Hsun Rousseau, Roger Roberts, John A. S. Wiedner, Eric S. Dupuis, Michel DuBois, Daniel L. Bullock, R. Morris Raugei, Simone TI Ab lnitio-Based Kinetic Modeling for the Design of Molecular Catalysts: The Case of H-2 Production Electrocatalysts SO ACS CATALYSIS LA English DT Article DE electrocatalysis; H-2 production; ab initio calculations; molecular dynamics; free energy simulations; microkinetic modeling ID DENSITY-FUNCTIONAL THEORY; OUTER COORDINATION SPHERE; HYDROGEN-PRODUCTION; PENDANT AMINES; COBALT COMPLEXES; RECENT PROGRESS; HIGH-THROUGHPUT; OXIDATION; DYNAMICS; PROTON AB Design of fast, efficient electrocatalysts for energy production and energy utilization requires a systematic approach to predict and tune the energetics of reaction intermediates and the kinetic barriers between them as well as to tune reaction conditions (e.g., concentration of reactants, acidity of the reaction medium, and applied electric potential). Thermodynamics schemes based on the knowledge of pK(a) values, hydride donor ability, redox potentials, and other relevant thermodynamic properties have been demonstrated to be very effective for exploring possible reaction pathways. We seek to identify high-energy intermediates, which may represent a catalytic bottleneck, and low-energy intermediates, which may represent a thermodynamic sink. In this study, working on a well-established Ni-based bioinspired electrocatalyst for H-2 production, we performed a detailed kinetic analysis of the catalytic pathways to assess the limitations of our current (standard state) thermodynamic analysis with respect to prediction of optimal catalyst performance. To this end, we developed a microkinetic model based on extensive ab initio simulations. The model was validated against available experimental data, and it reproduces remarkably well the observed turnover rate as a function of the acid concentration and catalytic conditions, providing valuable information on the main factors limiting catalysis. Using this kinetic analysis as a reference, we show that indeed a purely thermodynamic analysis of the possible reaction pathways provides us with valuable information, such as a qualitative picture of the species involved during catalysis, identification of the possible branching points, and the origin of the observed overpotential, which are critical insights for electrocatalyst design. However, a significant limitation of this approach is understanding how these insights relate to rate, which is an equally critical piece of information. Taking our analysis a step further, we show that the kinetic model can easily be extended to different catalytic conditions by using linear free energy relationships for activation barriers based on simple thermodynamics quantities, such as pKa values. We also outline a possible procedure to extend it to other catalytic platforms, making it a general and effective way to design catalysts with improved performance. C1 [Ho, Ming-Hsun; Rousseau, Roger; Roberts, John A. S.; Wiedner, Eric S.; Dupuis, Michel; DuBois, Daniel L.; Bullock, R. Morris; Raugei, Simone] Pacific NW Natl Lab, Ctr Mol Electrocatalysis, Richland, WA 99352 USA. RP Raugei, S (reprint author), Pacific NW Natl Lab, Ctr Mol Electrocatalysis, POB 999,K1-83, Richland, WA 99352 USA. EM simone.raugei@pnnl.gov RI Rousseau, Roger/C-3703-2014; Bullock, R. Morris/L-6802-2016 OI Bullock, R. Morris/0000-0001-6306-4851 FU Center for Molecular Electrocatalysis - U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences; DOE's Office of Biological and Environmental Research FX We thank Dr. W. J. Shaw, Dr. Aaron M. Appel, and Dr. M. L. Helm for fruitful discussions. This research was supported as part of the Center for Molecular Electrocatalysis, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy. Computer Resources were provided by the W. R Wiley Environmental Molecular Sciences Laboratory (EMSL), a DOE Office of Science User Facility located at Pacific Northwest National Laboratory and sponsored by DOE's Office of Biological and Environmental Research. Computer resources were also provided by the National Energy Research Computing Center (NERSC) at the Lawrence Berkeley National Laboratory. NR 103 TC 8 Z9 8 U1 5 U2 39 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 2155-5435 J9 ACS CATAL JI ACS Catal. PD SEP PY 2015 VL 5 IS 9 BP 5436 EP 5452 DI 10.1021/acscatal.5b01152 PG 17 WC Chemistry, Physical SC Chemistry GA CR1MT UT WOS:000361089700054 ER PT J AU Wang, WH Ertem, MZ Xu, SA Onishi, N Manaka, Y Suna, Y Kambayash, H Muckerman, JT Fujita, E Himeda, Y AF Wang, Wan-Hui Ertem, Mehmed Z. Xu, Shaoan Onishi, Naoya Manaka, Yuichi Suna, Yuki Kambayash, Hide Muckerman, James T. Fujita, Etsuko Himeda, Yuichiro TI Highly Robust Hydrogen Generation by Bioinspired Ir Complexes for Dehydrogenation of Formic Acid in Water: Experimental and Theoretical Mechanistic Investigations at Different pH SO ACS CATALYSIS LA English DT Article DE formic acid dehydrogenation; Ir complexes; mechanism; kinetic isotope effect; pH dependence ID CARBON-DIOXIDE; REVERSIBLE HYDROGENATION; AMBIENT-TEMPERATURE; LIGAND COOPERATION; IRIDIUM CATALYST; H-2 PRODUCTION; STORAGE; DECOMPOSITION; CO2; OXIDATION AB Hydrogen generation from formic acid (FA), one of the most promising hydrogen storage materials, has attracted much attention due to the demand for the development of renewable energy carriers. Catalytic dehydrogenation of FA in an efficient and green manner remains challenging. Here, we report a series of bioinspired Ir complexes for highly robust and selective hydrogen production from FA in aqueous solutions without organic solvents or additives. One of these complexes bearing an imidazoline moiety (complex 6) achieved a turnover frequency (TOF) of 322 000 h(-1) at 100 degrees C, which is higher than ever reported. The novel catalysts are very stable and applicable in highly concentrated FA. For instance, complex 3 (1 mu mol) affords an unprecedented turnover number (TON) of 2 050 000 at 60 degrees C. Deuterium kinetic isotope effect experiments and density functional theory (DFT) calculations employing a "speciation" approach demonstrated a change in the rate-determining step with increasing solution pH. This study provides not only more insight into the mechanism of dehydrogenation of FA but also offers a new principle for the design of effective homogeneous organometallic catalysts for H-2 generation from FA. C1 [Wang, Wan-Hui] Dalian Univ Technol, Sch Petr & Chem Engn, Panjin 124221, Peoples R China. [Ertem, Mehmed Z.; Muckerman, James T.; Fujita, Etsuko] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. [Xu, Shaoan; Onishi, Naoya; Manaka, Yuichi; Suna, Yuki; Kambayash, Hide; Himeda, Yuichiro] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058565, Japan. [Manaka, Yuichi; Himeda, Yuichiro] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan. RP Muckerman, JT (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA. EM muckerma@bnl.gov; fujita@bnl.gov; himeda.y@aist.go.jp RI Wang, Wan-Hui/J-8773-2012; Onishi, Naoya/I-6373-2016; OI Wang, Wan-Hui/0000-0002-5943-4589; Manaka, Yuichi/0000-0001-5872-3365 FU Japan Science and Technology Agency (JST), CREST; Dalian University of Technology (Fundamental Research Funds for Central Universities) [DUT14RC(3)082, 844401]; National Natural Science Foundation of China [21402019]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC00112704] FX Y.H. and Y.M. thank the Japan Science and Technology Agency (JST), CREST for financial support. W.-H.W. is thankful for the financial support from Dalian University of Technology (the Fundamental Research Funds for the Central Universities, Grant No. DUT14RC(3)082; Grant No. 844401) and National Natural Science Foundation of China (Grant No. 21402019). The work at BNL was carried out under contract DE-SC00112704 with the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and utilized resources at the BNL Center for Functional Nanomaterials. NR 59 TC 23 Z9 23 U1 11 U2 84 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 SEP PY 2015 VL 5 IS 9 BP 5496 EP 5504 DI 10.1021/acscatal.5b01090 PG 9 WC Chemistry, Physical SC Chemistry GA CR1MT UT WOS:000361089700058 ER PT J AU Kim, W Frei, H AF Kim, Wooyul Frei, Heinz TI Directed Assembly of Cuprous Oxide Nanocatalyst for CO2 Reduction Coupled to Heterobinuclear ZrOCoII Light Absorber in Mesoporous Silica SO ACS CATALYSIS LA English DT Article DE photodeposition; carbon dioxide reduction; artificial photosynthesis; photocatalysis; copper oxide catalyst; heterobinuclear light absorber ID SUPPORTED COPPER-CATALYSTS; CARBON-DIOXIDE REDUCTION; CHARGE-TRANSFER UNIT; ELECTROCHEMICAL REDUCTION; ELECTRON-TRANSFER; INFRARED-SPECTRA; WATER OXIDATION; CU; PHOTOREDUCTION; COMPLEXES AB Hierarchical assembly of an oxo-bridged binuclear ZrOCoII light absorber unit coupled to a cuprous oxide nanocluster catalyst for CO2 reduction on mesoporous silica support is demonstrated. The proper positioning of the Cu oxide cluster was achieved by photodeposition of a [Cu(NCCH3)(4)](2+)precursor by visible light excitation of the ZrOCo charge transfer chromophore, followed by mild calcination at 350 C. Illumination of the CuxOy-ZrOCo unit so formed in the presence of a diethylamine electron donor resulted in the reduction of surface Cu centers to Cu-0 as demonstrated by the characteristic infrared band of adsorbed (CO)-C-13 probe molecules at 2056 cm(-1). For analogous CuxOy-TiOCoII units, the oxidation state makeup of the surface Cu centers was dominated by Cu-I, and the Cu-0, Cu-I, and Cu-II composition was found to depend on the wavelength of MMCT excitation. The observed strong dependence of the CO2 photoreduction yield on the oxidation state of the surface Cu centers directly proves that CO2 is reduced on the CuxOy surface, thus establishing that the ZrOCoII unit functions as light absorber, donating electrons to the CuxOy catalyst on whose surface CO2 is reduced. C1 [Kim, Wooyul; Frei, Heinz] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Frei, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. EM HMFrei@lbl.gov RI Foundry, Molecular/G-9968-2014 FU Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biosciences of the U.S. Department of Energy [DE-AC02-05CH11231]; National Center for Electron Microscopy; Lawrence Berkeley National Laboratory; U.S. Department of Energy FX This work was supported by the Director, Office of Science, Office of Basic Energy Sciences, Division of Chemical, Geological and Biosciences of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The authors acknowledge the support of the National Center for Electron Microscopy, Lawrence Berkeley National Laboratory, which is supported by the U.S. Department of Energy. NR 54 TC 3 Z9 3 U1 14 U2 71 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 SEP PY 2015 VL 5 IS 9 BP 5627 EP 5635 DI 10.1021/acscatal.5b01306 PG 9 WC Chemistry, Physical SC Chemistry GA CR1MT UT WOS:000361089700074 ER PT J AU Khan, M Um, W AF Khan, Mumtaz Um, Wooyong TI Liquid Scintillation Counting Methodology for Tc-99 Analysis: A Remedy for Radiopharmaceutical Waste SO ANALYTICAL CHEMISTRY LA English DT Article ID ENVIRONMENTAL-SAMPLES; QUANTIFICATION; CARRIER; URINE AB This paper presents a new approach for liquid scintillation counting (LSC) analysis of single-radionuclide samples containing appreciable organic or inorganic quench. This work offers better analytical results than existing LSC methods for technetium-99 (Tc-99g) analysis with significant savings in analysis cost and time. The method was developed to quantify Tc-99g in environmental liquid and urine samples using LSC. Method efficiency was measured in the presence of 1.9 to 11 900 ppm total dissolved solids. The resultant quench curve proved to be effective for quantifying spiked Tc-99g activity in deionized water, tap water, groundwater, seawater, and urine samples. Counting efficiency was found to be 91.66% for Ultima Gold LLT (ULG-LLT) and Ultima Gold (ULG). Relative error in spiked Tc-99g samples was +/-3.98% in ULG and ULG-LLT cocktails. Minimum detectable activity was determined to be 25.3 and 22.7 mBq for ULG-LLT and ULG cocktails, respectively. A preconcentration factor of 1000 was achieved at 100 degrees C for 100% chemical recovery. C1 [Khan, Mumtaz; Um, Wooyong] Pohang Univ Sci & Technol, Nucl Engn Lab, Div Adv Nucl Engn, Pohang, Gyeongbuk, South Korea. [Um, Wooyong] Pacific NW Natl Lab, Richland, WA 99354 USA. RP Um, W (reprint author), Pohang Univ Sci & Technol, Nucl Engn Lab, Div Adv Nucl Engn, Engn Bldg 1,77 Cheongam Ro, Pohang, Gyeongbuk, South Korea. EM wooyong.um@pnnl.gov FU DANE POSTECH; BK21+ Program; basic research support project through the National Research Foundation of Korea (NRF) - Ministry of Education, Science, and Technology [4.0010363.01] FX The authors are deeply thankful to DANE POSTECH and BK21+ Program for providing financial support for research work. Additional research funding was supported by basic research support project (4.0010363.01) through the National Research Foundation of Korea (NRF) funded by the Ministry of Education, Science, and Technology. We also appreciate Jin mo Ahn, SangSoo Han, SeEun Chang, Seongsik Nam, HyunJu Kim, JungJin Kim, Jaehyuk Kang, and WonSeok Kim for their coordination and support in this work. NR 23 TC 3 Z9 3 U1 2 U2 5 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0003-2700 EI 1520-6882 J9 ANAL CHEM JI Anal. Chem. PD SEP 1 PY 2015 VL 87 IS 17 BP 9054 EP 9060 DI 10.1021/acs.analchem.5b02279 PG 7 WC Chemistry, Analytical SC Chemistry GA CQ7HH UT WOS:000360773100063 PM 26270580 ER PT J AU Krukowski, EG Goodman, A Rother, G Ilton, ES Guthrie, G Bodnar, RJ AF Krukowski, Elizabeth G. Goodman, Angela Rother, Gernot Ilton, Eugene S. Guthrie, George Bodnar, Robert J. TI FT-IR study of CO2 interaction with Na+ exchanged montmorillonite SO APPLIED CLAY SCIENCE LA English DT Article DE Global warming; Infrared spectroscopy; Carbon dioxide; Montmorillonite ID SUPERCRITICAL CARBON-DIOXIDE; SOCIETY SOURCE CLAYS; IN-SITU; ADSORBED WATER; BASE-LINE; SPECTROSCOPY; SEQUESTRATION; SMECTITES; HYDRATION; SORPTION AB Carbon capture, utilization and storage (CCUS) in saline reservoirs in sedimentary formations has the potential to reduce the impact of fossil fuel combustion on climate change by reducing CO2 emissions to the atmosphere and storing the CO2 in geologic formations in perpetuity. At pressure and temperature (PT) conditions relevant to CCUS, CO2 is less dense than the pre-existing brine in the formation, and the more buoyant CO2 will migrate to the top of the formation where it will be in contact with cap rock. Interactions between clay-rich shale cap rocks and CO2 are poorly understood at PT conditions appropriate for CCUS in saline formations. In this study, the interaction of CO2 with clay minerals in the cap rock overlying a saline formation has been examined using Na+ exchanged montmorillonite (Mt) (Na+-STx-1) (Na+ Mt) as an analog for clay-rich shale. Attenuated Total Reflectance-Fourier Transform Infrared Spectroscopy (ATR-FTIR) was used to discern mechanistic information for CO2 interaction with hydrated (both one- and two-water layers) and relatively dehydrated (both dehydrated layers and one-water layers) Na+-STx-1 at 35 degrees C and 50 degrees C and CO2 pressure from 0-5.9 MPa. CO2-induced perturbations associated with the water layer and Na+-STx-1 vibrational modes such as AlAlOH and AlMgOH were examined. Data indicate that CO2 is preferentially incorporated into the interlayer space, with relatively dehydrated Na+-STx-1 capable of incorporating more CO2 compared to hydrated Na+-STx-1. Spectroscopic data provide no evidence of formation of carbonate minerals or the interaction of CO2 with sodium cations in the Na+-STx-1 structure. Published by Elsevier B.V. C1 [Krukowski, Elizabeth G.; Bodnar, Robert J.] NETL RUA, Pittsburgh, PA USA. [Krukowski, Elizabeth G.; Bodnar, Robert J.] Virginia Tech, Dept Geosci, Fluids Res Lab, Blacksburg, VA 24061 USA. [Goodman, Angela; Guthrie, George] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. [Rother, Gernot] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Ilton, Eugene S.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA. RP Goodman, A (reprint author), US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA. EM angela.goodman@netl.doe.gov RI Rother, Gernot/B-7281-2008 OI Rother, Gernot/0000-0003-4921-6294 FU National Energy Technology Laboratory; U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences & Biosciences Division at Pacific Northwest National Laboratory (PNNL) FX The authors thank Evgeny Myshakin for providing a high-resolution version of the Mt structure shown in Fig. 2. The authors thank John Loring for comparing the FTIR data in this study to indicate the hydration state for the hydrated and relatively dehydrated Na+-STx-1. Funding for E.G.K. was partially supported by the National Energy Technology Laboratory. Work by GR and ESI was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences & Biosciences Division at Pacific Northwest National Laboratory (PNNL). PNNL is a multiprogram national laboratory operated for DOE by Battelle. NR 34 TC 6 Z9 6 U1 5 U2 34 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0169-1317 EI 1872-9053 J9 APPL CLAY SCI JI Appl. Clay Sci. PD SEP PY 2015 VL 114 BP 61 EP 68 DI 10.1016/j.clay.2015.05.005 PG 8 WC Chemistry, Physical; Materials Science, Multidisciplinary; Mineralogy SC Chemistry; Materials Science; Mineralogy GA CQ7GW UT WOS:000360772000008 ER PT J AU Slater, SC Simmons, BA Rogers, TS Phillips, MF Nordahl, K Davison, BH AF Slater, Steven C. Simmons, Blake A. Rogers, Tamara S. Phillips, Margaret F. Nordahl, Kristy Davison, Brian H. TI The DOE Bioenergy Research Centers: History, Operations, and Scientific Output SO BIOENERGY RESEARCH LA English DT Article DE Bioenergy; Biomass; US Department of Energy; Great Lakes Bioenergy Research Center; Bioenergy Science Center; Joint Bioenergy Institute; Collaborative Research Center ID PRETREATED CORN STOVER; PANICUM-VIRGATUM L.; GLYCOSIDE HYDROLASE ACTIVITIES; INITIATOR MASS-SPECTROMETRY; IONIC LIQUID PRETREATMENT; CLOSTRIDIUM-THERMOCELLUM; BIOMASS RECALCITRANCE; LIGNOCELLULOSIC BIOMASS; ETHANOL-PRODUCTION; SYNTHETIC BIOLOGY AB Over the past 7 years, the US Department of Energy's Office of Biological and Environmental Research has funded three Bioenergy Research Centers (BRCs). These centers have developed complementary and collaborative research portfolios that address the key technical and economic challenges in biofuel production from lignocellulosic biomass. All three centers have established a close, productive relationship with DOE's Joint Genome Institute (JGI). This special issue of Bioenergy Research samples the breadth of basic science and engineering work required to underpin a diverse, sustainable, and robust biofuel industry. In this report, which was collaboratively produced by all three BRCs, we discuss the BRC contributions over their first 7 years to the development of renewable transportation fuels. We also highlight the BRC research published in the current issue and discuss technical challenges in light of recent progress. C1 [Slater, Steven C.; Phillips, Margaret F.] Univ Wisconsin, Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA. [Simmons, Blake A.; Nordahl, Kristy] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Rogers, Tamara S.; Davison, Brian H.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. RP Slater, SC (reprint author), WinnowGen Inc, Madison, WI 53717 USA. EM scslater@winnowgen.com RI Davison, Brian/D-7617-2013 OI Davison, Brian/0000-0002-7408-3609 FU Bioenergy Science Center (BESC), US Department of Energy Bioenergy Research Center; Great Lakes Bioenergy Research Center (GLBRC), US Department of Energy Bioenergy Research Center; BioEnergy Institute (JBEI), US Department of Energy Bioenergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science; DOE [DE-AC05-00OR22725]; US DOE's Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; [DE-FC02-07ER64494] FX This research was funded by the Bioenergy Science Center (BESC), the Great Lakes Bioenergy Research Center (GLBRC), and the Joint BioEnergy Institute (JBEI), which are US Department of Energy Bioenergy Research Centers supported by the Office of Biological and Environmental Research in the DOE Office of Science. BESC is led by ORNL and is managed by UT-Battelle, LLC, Oak Ridge, TN, USA, for the DOE under contract DE-AC05-00OR22725. GLBRC operates under contract #DE-FC02-07ER64494 to the University of Wisconsin-Madison, in a primary partnership with Michigan State University. JBEI acknowledges the funding support from US DOE's Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the US DOE. NR 103 TC 1 Z9 1 U1 4 U2 27 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 881 EP 896 DI 10.1007/s12155-015-9660-8 PG 16 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400001 ER PT J AU Sinistore, JC Reinemann, DJ Izaurralde, RC Cronin, KR Meier, PJ Runge, TM Zhang, XS AF Sinistore, Julie C. Reinemann, Douglas J. Izaurralde, R. Cesar Cronin, Keith R. Meier, Paul J. Runge, Troy M. Zhang, Xuesong TI Life Cycle Assessment of Switchgrass Cellulosic Ethanol Production in the Wisconsin and Michigan Agricultural Contexts SO BIOENERGY RESEARCH LA English DT Article DE Panicum virgatum L; Greenhouse gas emissions; Soil carbon; Nitrous oxide; Environmental Policy Integrated Climate (EPIC); Net energy ratio; Acidification; Eutrophication ID LAND-USE CHANGE; IMPROVING ANALYTICAL METHODOLOGIES; BIOFUELS TESTING PREDICTIONS; LONG-TERM; WATERSHED-SCALE; ENERGY CROPS; EMISSIONS; MODEL; SEQUESTRATION; BIOENERGY AB Spatial variability in yields and greenhouse gas emissions from soils has been identified as a key source of variability in life cycle assessments (LCAs) of agricultural products such as cellulosic ethanol. This study aims to conduct an LCA of cellulosic ethanol production from switchgrass in a way that captures this spatial variability and tests results for sensitivity to using spatially averaged results. The Environment Policy Integrated Climate (EPIC) model was used to calculate switchgrass yields, greenhouse gas (GHG) emissions, and nitrogen and phosphorus emissions from crop production in southern Wisconsin and Michigan at the watershed scale. These data were combined with cellulosic ethanol production data via ammonia fiber expansion and dilute acid pretreatment methods and region-specific electricity production data into an LCA model of eight ethanol production scenarios. Standard deviations from the spatial mean yields and soil emissions were used to test the sensitivity of net energy ratio, global warming potential intensity, and eutrophication and acidification potential metrics to spatial variability. Substantial variation in the eutrophication potential was also observed when nitrogen and phosphorus emissions from soils were varied. This work illustrates the need for spatially explicit agricultural production data in the LCA of biofuels and other agricultural products. C1 [Sinistore, Julie C.] Thinkstep, Leinfelden Echterdingen, Germany. [Reinemann, Douglas J.; Cronin, Keith R.; Runge, Troy M.] Univ Wisconsin, Dept Biol Syst Engn, Madison, WI USA. [Reinemann, Douglas J.; Izaurralde, R. Cesar; Cronin, Keith R.; Meier, Paul J.; Runge, Troy M.; Zhang, Xuesong] Great Lakes Bioenergy Res Ctr, Madison, WI 53703 USA. [Izaurralde, R. Cesar; Zhang, Xuesong] Univ Maryland, Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20742 USA. [Meier, Paul J.] Univ Wisconsin, Wisconsin Energy Inst, Madison, WI USA. RP Runge, TM (reprint author), Great Lakes Bioenergy Res Ctr, Madison, WI 53703 USA. EM trunge@wbi.wisc.edu RI zhang, xuesong/B-7907-2009 FU Department of Energy Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]; Department of Energy Great Lakes Bioenergy Research Center (DOE OBP Office of Energy Efficiency and Renewable Energy) [DE-AC05-76RL01830] FX This work was funded by the Department of Energy Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494 and DOE OBP Office of Energy Efficiency and Renewable Energy DE-AC05-76RL01830). The authors also gratefully acknowledge the contributions of Bryan Bals, Bruce Dale, David Duncan, Pragnya Eranki, Shujiang Kang, David Manowitz, Timothy D. Meehan, Mac Post, and Xuesong Zhang to this work. NR 53 TC 4 Z9 4 U1 3 U2 32 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 897 EP 909 DI 10.1007/s12155-015-9611-4 PG 13 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400002 ER PT J AU Baxter, HL Poovaiah, CR Yee, KL Mazarei, M Rodriguez, M Thompson, OA Shen, H Turner, GB Decker, SR Sykes, RW Chen, F Davis, MF Mielenz, JR Davison, BH Dixon, RA Stewart, CN AF Baxter, Holly L. Poovaiah, Charleson R. Yee, Kelsey L. Mazarei, Mitra Rodriguez, Miguel, Jr. Thompson, Olivia A. Shen, Hui Turner, Geoffrey B. Decker, Stephen R. Sykes, Robert W. Chen, Fang Davis, Mark F. Mielenz, Jonathan R. Davison, Brian H. Dixon, Richard A. Stewart, C. Neal, Jr. TI Field Evaluation of Transgenic Switchgrass Plants Overexpressing PvMYB4 for Reduced Biomass Recalcitrance SO BIOENERGY RESEARCH LA English DT Article DE MYB4; Field trial; Lignocellulosic biofuel; Switchgrass ID ALTERED LIGNIN BIOSYNTHESIS; ACID-O-METHYLTRANSFERASE; PANICUM-VIRGATUM L.; BIOFUEL PRODUCTION; LIGNOCELLULOSIC BIOMASS; ETHANOL; FERMENTATION; PRETREATMENT; FEEDSTOCKS; DEPOSITION AB High biomass yields and minimal agronomic input requirements have made switchgrass, Panicum virgatum L., a leading candidate lignocellulosic bioenergy crop. Large-scale lignocellulosic biofuel production from such crops is limited by the difficulty to deconstruct cell walls into fermentable sugars: the recalcitrance problem. Our goal in this study was to assess the field performance of switchgrass plants overexpressing the switchgrass MYB4 (PvMYB4) transcription factor gene. PvMYB4 transgenic switchgrass can have great lignin reduction, which commensurately increases sugar release and biofuel production. Our results over two growing seasons showed that one transgenic event (out of eight) had important gains in both biofuel (32 % more) and biomass (63 % more) at the end of the second growing season relative to non-transgenic controls. These gains represent a doubling of biofuel production per hectare, which is the highest gain reported from any field-grown modified feedstock. In contrast to this transgenic event, which had relatively low ectopic overexpression of the transgene, five of the eight transgenic events planted did not survive the first field winter. The dead plants were all high-overexpressing events that performed well in the earlier greenhouse studies. Disease susceptibility was not compromised in any transgenic events over the field experiments. These results demonstrate the power of modifying the expression of an endogenous transcription factor to improve biofuel and biomass simultaneously, and also highlight the importance of field studies for "sorting" transgenic events. Further research is needed to develop strategies for fine-tuning temporal-spatial transgene expression in feedstocks to optimize desired phenotypes. C1 [Baxter, Holly L.; Poovaiah, Charleson R.; Mazarei, Mitra; Stewart, C. Neal, Jr.] Univ Tennessee, Dept Plant Sci, Knoxville, TN 37996 USA. [Yee, Kelsey L.; Rodriguez, Miguel, Jr.; Thompson, Olivia A.; Mielenz, Jonathan R.; Davison, Brian H.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Shen, Hui; Chen, Fang; Dixon, Richard A.] Univ N Texas, Dept Biol Sci, Denton, TX 76203 USA. [Turner, Geoffrey B.; Decker, Stephen R.; Sykes, Robert W.; Davis, Mark F.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Baxter, Holly L.; Poovaiah, Charleson R.; Yee, Kelsey L.; Mazarei, Mitra; Rodriguez, Miguel, Jr.; Thompson, Olivia A.; Shen, Hui; Turner, Geoffrey B.; Decker, Stephen R.; Sykes, Robert W.; Chen, Fang; Davis, Mark F.; Mielenz, Jonathan R.; Davison, Brian H.; Dixon, Richard A.; Stewart, C. Neal, Jr.] Oak Ridge Natl Lab, BioEnergy Sci Ctr BESC, Oak Ridge, TN 37831 USA. RP Stewart, CN (reprint author), Oak Ridge Natl Lab, BioEnergy Sci Ctr BESC, Oak Ridge, TN 37831 USA. EM nealstewart@utk.edu RI Davison, Brian/D-7617-2013; Poovaiah, Charleson/C-6777-2012; OI Davison, Brian/0000-0002-7408-3609; davis, mark/0000-0003-4541-9852; Poovaiah, Charleson/0000-0001-7157-5176 FU BioEnergy Science Center; Office of Biological and Environmental Research in the DOE Office of Science; University of Tennessee AgResearch; USDA Hatch grant FX We thank Angela Ziebell, Erica Gjersing, Crissa Doeppke, Melvin Tucker, Logan Schuster, Kimberly Mazza, Melissa Glenn, and Kevin Cowley for their assistance with the cell wall characterization. We thank Reggie Millwood for his assistance with the USDA APHIS BRS permitting and adherence to regulations, Joshua Grant for preparing and propagating the plants for field planting, and Ben Wolfe, Marcus Laxton, Johnathan Branson, and the "UT field crew" for the general maintenance and applying fungicide in the field. We thank Arnold Saxton for his assistance with the field design and statistical analyses. This work was supported by funding from the BioEnergy Science Center. The BioEnergy Science Center is a US Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. Field research was also supported by University of Tennessee AgResearch and a USDA Hatch grant. NR 44 TC 6 Z9 6 U1 5 U2 25 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 910 EP 921 DI 10.1007/s12155-014-9570-1 PG 12 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400003 ER PT J AU Ray, P Ishiga, T Decker, SR Turner, GB Craven, KD AF Ray, Prasun Ishiga, Takako Decker, Stephen R. Turner, Geoffrey B. Craven, Kelly D. TI A Novel Delivery System for the Root Symbiotic Fungus, Sebacina vermifera, and Consequent Biomass Enhancement of Low Lignin COMT Switchgrass Lines SO BIOENERGY RESEARCH LA English DT Article DE Switchgrass; Mycorrhizae; Sebacina; COMT ID PANICUM-VIRGATUM; ETHANOL; ECTOMYCORRHIZAL; SOIL; HYDROLYSIS; ENDOPHYTE; BACTERIA; POPULUS; ENERGY; PLANT AB Sebacina vermifera (MAFF-305830) is a mycorrhizal fungus originally isolated from the roots of orchids that we have previously shown to be tremendously beneficial in enhancing biomass yield and drought tolerance in switchgrass, an important bioenergy crop for cellulosic ethanol production in the United States. Towards this end, we have developed a bentonite clay particle-based delivery system for mass production and dissemination of S. vermifera for large-scale field trials. A greenhouse-based experiment was conducted to evaluate this novel delivery method for biomass enhancement of wild type and transgenic, low lignin (COMT down-regulated) switchgrass lines compared to an efficient in vitro colonization method. S. vermifera colonization enhanced plant biomass regardless of delivery method, although the percentage of fungal biomass in planta increased with the clay-based delivery system. Further, we found that release of some clay minerals in solution was enhanced in the presence of S. vermifera, while others were seemingly reduced. Intriguingly, the presence of S. vermifera has little or no impact on cell wall composition, including lignification. This research is the first report documenting the development of a bentonite clay particle-based delivery system for mass production of any symbiotic microbe and suggests that S. vermifera can be packaged with a mineral composite and effectively delivered to a target host plant. C1 [Ray, Prasun; Ishiga, Takako; Craven, Kelly D.] Samuel Roberts Noble Fdn Inc, Div Plant Biol, Ardmore, OK 73401 USA. [Decker, Stephen R.; Turner, Geoffrey B.] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO 80401 USA. RP Craven, KD (reprint author), Samuel Roberts Noble Fdn Inc, Div Plant Biol, 2510 Sam Noble Pkwy, Ardmore, OK 73401 USA. EM kdcraven@noble.org FU Bioenergy Science Center, a US Department of Energy Bioenergy Research Center through the Office of Biological and Environmental Research in the DOE Office of Science FX S. vermifera (MAFF-305830) used in this study was obtained from the National Institute of Agro-biological Sciences, Tsukuba, Ibaraki, Japan. The COMT lines used in this study were provided by Chunxiang Fu and Zeng-Yu Wang, Forage Improvement Division, The Samuel Roberts Noble Foundation. We thank Crissa Doeppke, Melissa Glenn, Kimberly Mazza, Logan Schuster, and Kevin Cowley in NREL for their efforts in preparing samples for the HTP recalcitrance pipeline; Erica Gjersing Robert Sykes and Mark Davis in NREL for cell wall composition analysis; David Huhman for ion chromatography; Stacy Allen for qRT-PCR; Jin Nakashima for assistance with SEMand confocal microscopy; Stephen L. Webb for assistance with statistical analysis; and Myoung-Hwan Chi, Blue Stewart, Colleen Elles, and Amanda Hammon for greenhouse assistance. This work was supported by the Bioenergy Science Center, a US Department of Energy Bioenergy Research Center, through the Office of Biological and Environmental Research in the DOE Office of Science. NR 30 TC 1 Z9 1 U1 6 U2 25 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 922 EP 933 DI 10.1007/s12155-015-9636-8 PG 12 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400004 ER PT J AU Lu, FC Karlen, SD Regner, M Kim, H Ralph, SA Sun, RC Kuroda, K Augustin, MA Mawson, R Sabarez, H Singh, T Jimenez-Monteon, G Zakaria, S Hill, S Harris, PJ Boerjan, W Wilkerson, CG Mansfield, SD Ralph, J AF Lu, Fachuang Karlen, Steven D. Regner, Matt Kim, Hoon Ralph, Sally A. Sun, Run-Cang Kuroda, Ken-ichi Augustin, Mary Ann Mawson, Raymond Sabarez, Henry Singh, Tanoj Jimenez-Monteon, Gerardo Zakaria, Sarani Hill, Stefan Harris, Philip J. Boerjan, Wout Wilkerson, Curtis G. Mansfield, Shawn D. Ralph, John TI Naturally p-Hydroxybenzoylated Lignins in Palms SO BIOENERGY RESEARCH LA English DT Article DE Lignin acylation; Transferase; NMR; DFRC method; Poplar; p-Hydroxybenzoic acid; Monolignol ID FRUIT-BUNCH FIBERS; O-METHYLTRANSFERASE ACTIVITY; OIL PALM; STRUCTURAL-CHARACTERIZATION; CELL-WALLS; 2D NMR; FERULATE 5-HYDROXYLASE; FRACTIONAL ISOLATION; ERYTHRO/THREO RATIO; TRANSGENIC POPLARS AB The industrial production of palm oil concurrently generates a substantial amount of empty fruit bunch (EFB) fibers that could be used as a feedstock in a lignocellulose-based biorefinery. Lignin byproducts generated by this process may offer opportunities for the isolation of value-added products, such as p-hydroxybenzoate (pBz), to help offset operating costs. Analysis of the EFB lignin by nuclear magnetic resonance (NMR) spectroscopy clearly revealed the presence of bound acetate and pBz, with saponification revealing that 1.1 wt% of the EFB was pBz; with a lignin content of 22.7 %, 4.8 % of the lignin is pBz that can be obtained as a pure component for use as a chemical feedstock. Analysis of EFB lignin by NMR and derivatization followed by reductive cleavage (DFRC) showed that pBz selectively acylates the gamma-hydroxyl group of S units. This selectivity suggests that pBz, analogously with acetate in kenaf, p-coumarate in grasses, and ferulate in a transgenic poplar augmented with a feruloyl-CoA monolignol transferase (FMT), is incorporated into the growing lignin chain via its gamma-p-hydroxybenzoylated monolignol conjugate. Involvement of such conjugates in palm lignification is proven by the observation of novel p-hydroxybenzoylated non-resinol beta-beta-coupled units in the lignins. Together, the data implicate the existence of p-hydroxybenzoyl-CoA:monolignol transferases that are involved in lignification in the various willows (Salix spp.), poplars and aspen (Populus spp., family Salicaceae), and palms (family Arecaceae) that have p-hydroxybenzoylated lignins. Even without enhancing the levels by breeding or genetic engineering, current palm oil EFB 'wastes' should be able to generate a sizeable stream of p-hydroxybenzoic acid that offers opportunities for the development of value-added products derived from the oil palm industry. C1 [Lu, Fachuang; Karlen, Steven D.; Regner, Matt; Kim, Hoon; Ralph, Sally A.] Univ Wisconsin, Wisconsin Energy Inst, Dept Energys, Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. [Lu, Fachuang; Regner, Matt; Kim, Hoon; Ralph, Sally A.] Univ Wisconsin, Dept Biochem, Madison, WI 53706 USA. [Ralph, Sally A.] USDA, Forest Serv, US Forest Prod Lab, Madison, WI 53726 USA. [Sun, Run-Cang] Beijing Forestry Univ, Beijing Key Lab Lignocellulos Chem, Beijing 100083, Peoples R China. [Kuroda, Ken-ichi] Kyushu Univ, Fac Agr, Dept Forest & Forest Prod Sci, Fukuoka 8128581, Japan. [Augustin, Mary Ann; Mawson, Raymond; Sabarez, Henry; Singh, Tanoj] CSIRO Food Nutr & Bioprod Flagship, Werribee, Vic 3030, Australia. [Jimenez-Monteon, Gerardo] USA ARS Dairy Forage Res Ctr, Madison, WI 53706 USA. [Zakaria, Sarani] Univ Kebangsaan Malaysia, Bioresources & Biorefinery Lab, Bangi 43600, Malaysia. [Hill, Stefan] Scion, Rotorua 3046, New Zealand. [Harris, Philip J.] Univ Auckland, Sch Biol Sci, Auckland 1, New Zealand. [Boerjan, Wout] VIB, Dept Plant Syst Biol, B-9052 Ghent, Belgium. [Boerjan, Wout] Univ Ghent, Dept Plant Biotechnol & Bioinformat, B-9052 Ghent, Belgium. [Wilkerson, Curtis G.] Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA. [Wilkerson, Curtis G.] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA. [Wilkerson, Curtis G.] Michigan State Univ, Dept Energys, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. [Mansfield, Shawn D.] Univ British Columbia, Dept Wood Sci, Vancouver, BC V6T 1Z4, Canada. [Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, Dept Biochem, Madison, WI 53726 USA. [Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. RP Ralph, J (reprint author), Univ Wisconsin, Wisconsin Energy Inst, Dept Biochem, 1552 Univ Ave, Madison, WI 53726 USA. EM jralph@wisc.edu RI U-ID, Kyushu/C-5291-2016; Harris, Philip/P-9317-2016; Singh, Tanoj/H-5705-2013 OI Harris, Philip/0000-0003-1807-8079; Singh, Tanoj/0000-0002-0413-1935 FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494]; DOE Energy Biosciences program [DE-AI02-00ER15067, DE-FG02-03ER15442]; USDA-CSREES National Research Initiatives (Improved Utilization of Wood and Wood Fiber) [2001-02176]; NSF [CHE9974839] FX We gratefully acknowledge partial funding through the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494), DOE Energy Biosciences program (#DE-AI02-00ER15067, #DE-FG02-03ER15442), USDA-CSREES National Research Initiatives (Improved Utilization of Wood and Wood Fiber #2001-02176), and, for the reported ESI-MS data, the purchase of the Waters LCT (R) in 2000 that was partially funded by NSF Award #CHE9974839 to the University of Wisconsin Department of Chemistry. WB acknowledges the Multidisciplinary Research Partnership (01MRB510W) 'Biotechnology for a Sustainable Economy.' NR 73 TC 13 Z9 13 U1 9 U2 38 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 934 EP 952 DI 10.1007/s12155-015-9583-4 PG 19 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400005 ER PT J AU Lupoi, JS Healey, A Singh, S Sykes, R Davis, M Lee, DJ Shepherd, M Simmons, BA Henry, RJ AF Lupoi, Jason S. Healey, Adam Singh, Seema Sykes, Robert Davis, Mark Lee, David J. Shepherd, Merv Simmons, Blake A. Henry, Robert J. TI High-Throughput Prediction of Acacia and Eucalypt Lignin Syringyl/Guaiacyl Content Using FT-Raman Spectroscopy and Partial Least Squares Modeling SO BIOENERGY RESEARCH LA English DT Article DE Lignocellulose; Raman spectroscopy; High-throughput; Multivariate analysis; Lignin S/G; Eucalyptus; Corymbia; Acacia ID CELL-WALL DEGRADABILITY; STRUCTURAL FEATURES; WOOD; POPULUS; GLOBULUS; HARDWOOD; RELEASE; SPECTRA; MAIZE AB High-throughput techniques are necessary to efficiently screen potential lignocellulosic feedstocks for the production of renewable fuels, chemicals, and bio-based materials, thereby reducing experimental time and expense while supplanting tedious, destructive methods. The ratio of lignin syringyl (S) to guaiacyl (G) monomers has been routinely quantified as a way to probe biomass recalcitrance. Mid-infrared and Raman spectroscopy have been demonstrated to produce robust partial least squares models for the prediction of lignin S/G ratios in a diverse group of Acacia and eucalypt trees. The most accurate Raman model has now been used to predict the S/G ratio from 269 unknown Acacia and eucalypt feedstocks. This study demonstrates the application of a partial least squares model composed of Raman spectral data and lignin S/G ratios measured using pyrolysis/molecular beam mass spectrometry (pyMBMS) for the prediction of S/G ratios in an unknown data set. The predicted S/G ratios calculated by the model were averaged according to plant species, and the means were not found to differ from the pyMBMS ratios when evaluating the mean values of each method within the 95 % confidence interval. Pairwise comparisons within each data set were employed to assess statistical differences between each biomass species. While some pairwise appraisals failed to differentiate between species, Acacias, in both data sets, clearly display significant differences in their S/G composition which distinguish them from eucalypts. This research shows the power of using Raman spectroscopy to supplant tedious, destructive methods for the evaluation of the lignin S/G ratio of diverse plant biomass materials. C1 [Lupoi, Jason S.; Healey, Adam; Simmons, Blake A.; Henry, Robert J.] Univ Queensland, Queensland Alliance Agr & Food Innovat, St Lucia, Qld 4072, Australia. [Lupoi, Jason S.; Singh, Seema; Simmons, Blake A.] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Singh, Seema; Simmons, Blake A.] Sandia Natl Labs, Biol & Mat Sci Ctr, Livermore, CA 94551 USA. [Sykes, Robert; Davis, Mark] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. [Sykes, Robert; Davis, Mark] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA. [Lee, David J.] Univ Sunshine Coast, Forest Ind Res Ctr, Maroochydore, Qld 4558, Australia. [Lee, David J.] Queensland Dept Agr Fisheries & Forestry, Maroochydore, Qld 4558, Australia. [Shepherd, Merv] So Cross Univ, Southern Cross Plant Sci, East Lismore, NSW 2480, Australia. RP Lupoi, JS (reprint author), Univ Queensland, Queensland Alliance Agr & Food Innovat, 306 Carmody Rd, St Lucia, Qld 4072, Australia. EM jslupoi@lbl.gov; adam.healey@uq.net.au; seesing@sandia.gov; Robert.Sykes@nrel.gov; Mark.Davis@nrel.gov; dlee@usc.edu.au; mervyn.shepherd@scu.edu.au; basimmons@lbl.gov; robert.henry@uq.edu.au RI Henry, Robert/B-5824-2008; Shepherd, Mervyn/F-1068-2011; OI Henry, Robert/0000-0002-4060-0292; Shepherd, Mervyn/0000-0001-8708-4670; davis, mark/0000-0003-4541-9852 FU Queensland Alliance for Agriculture and Food Innovation; Joint BioEnergy Institute; Office of Science, Office of Biological and Environmental Research, of the US Department of Energy [DE-AC02-05CH11231]; Office of Biological and Environmental Research in the DOE Office of Science FX This manuscript was supported as part of a collaboration between the Queensland Alliance for Agriculture and Food Innovation and the Joint BioEnergy Institute. The work conducted by the Joint BioEnergy Institute was supported by the Office of Science, Office of Biological and Environmental Research, of the US Department of Energy under contract no. DE-AC02-05CH11231. The BioEnergy Science Center is a US Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. The authors would like to thank Erica Gjersing at the National Renewable Energy Lab, for assistance and guidance with respect to the high-throughput pyMBMS pipeline, and John Bartle, Western Australian Department of Environment and Conservation, for the collecting and processing of some the wood samples and information regarding the environmental specifications of the growing site. The material from the Queensland and New South Wales sites was accessed from Queensland Department of Agriculture, Fisheries and Forestry trials. NR 26 TC 2 Z9 2 U1 4 U2 21 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 953 EP 963 DI 10.1007/s12155-015-9578-1 PG 11 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400006 ER PT J AU Sykes, RW Gjersing, EL Doeppke, CL Davis, MF AF Sykes, Robert W. Gjersing, Erica L. Doeppke, Crissa L. Davis, Mark F. TI High-Throughput Method for Determining the Sugar Content in Biomass with Pyrolysis Molecular Beam Mass Spectrometry SO BIOENERGY RESEARCH LA English DT Article DE Glucose; Xylose; Recalcitrance; Prediction; Herbaceous; Conifer; Hardwood; Bioenergy ID CORN STOVER; CELLULOSE; PLATFORM; BIOFUELS AB There is an important need to assess biomass recalcitrance in large populations of both natural and transgenic plants to identify promising candidates for lignocellulosic biofuel production. In order to properly test and optimize parameters for biofuel production, the starting sugar content must be known to calculate percent sugar yield and conversion efficiencies. Pyrolysis molecular beam mass spectrometry (py-MBMS) has been used as a high-throughput method for determination of lignin content and structure, and this report demonstrates its applicability for determining glucose, xylose, arabinose, galactose, and mannose content in biomass. Biomass from conifers, hardwoods, and herbaceous species were used to create a 44 sample partial least squares (PLS) regression models of py-MBMS spectra-based sugar estimates on high-performance liquid chromatography (HPLC) sugar content data. The total sugar py-MBMS regression model had a R (2) of 0.91 with a 0.17 mg/mg root mean square error of validation indicating accurate estimation of total sugar content for a range of biomass types. Models were validated using eight independent biomass samples from multiple species, with predictions falling within errors of the HPLC data. With a data collection time of 1.5 min per sample, py-MBMS serves as a rapid high-throughput method for quantifying sugar content in biomass. C1 [Sykes, Robert W.; Gjersing, Erica L.; Doeppke, Crissa L.; Davis, Mark F.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA. [Sykes, Robert W.; Gjersing, Erica L.; Doeppke, Crissa L.; Davis, Mark F.] BioEnergy Sci Ctr, Golden, CO 80401 USA. RP Sykes, RW (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM robert.sykes@nrel.gov OI davis, mark/0000-0003-4541-9852 FU Office of Biological and Environmental Research in the DOE Office of Science; US Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX This work was conducted as part of the BioEnergy Science Center (BESC). The BESC is a US Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. This work was supported by the US Department of Energy under contract no. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. NR 27 TC 1 Z9 1 U1 2 U2 39 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 964 EP 972 DI 10.1007/s12155-015-9610-5 PG 9 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400007 ER PT J AU Sathitsuksanoh, N Sawant, M Truong, Q Tan, J Canlas, CG Sun, N Zhang, W Renneckar, S Prasomsri, T Shi, J Cetinkol, O Singh, S Simmons, BA George, A AF Sathitsuksanoh, Noppadon Sawant, Manali Truong, Quoc Tan, Jared Canlas, Christian G. Sun, Ning Zhang, Wei Renneckar, Scott Prasomsri, Teerawit Shi, Jian Cetinkol, Oezguel Singh, Seema Simmons, Blake A. George, Anthe TI How Alkyl Chain Length of Alcohols Affects Lignin Fractionation and Ionic Liquid Recycle During Lignocellulose Pretreatment SO BIOENERGY RESEARCH LA English DT Article DE Biofuels; Pretreatment; Ionic liquids; Lignin; Ionic liquid recycle ID ENZYMATIC-HYDROLYSIS; NMR-SPECTROSCOPY; DILUTE-ACID; CELLULOSE; BIOMASS; SWITCHGRASS; SACCHARIFICATION; ACCESSIBILITY; TECHNOLOGIES AB Alcohols of increasing alkyl chain length were investigated as precipitants in an ionic liquid (IL) pretreatment system. Switchgrass samples pretreated by 1-ethyl-3-methylimidazolium acetate were characterized after the use of different alkyl chain lengths of alcohols as antisolvents. The resulting IL-pretreated switchgrass (PSG) samples were characterized by enzymatic hydrolysis, cross polarization/magic angle spinning (CP/MAS) C-13 nuclear magnetic resonance (NMR), Fourier transform infrared spectroscopy (FTIR), and 2D NMR spectroscopy. Glucan digestibilities of PSG samples were similar to 80 % after 72 h at 5 mg protein g(-1) glucan regardless of the antisolvent used. The use of 1-octanol as an antisolvent, with 10 % water to allow for use of wet biomass, enabled a partial lignin fractionation and multiphase separation for the IL recycle without compromising the chemical structure of the carbohydrates and lignin from the PSG. Lignin fragments were observed in the IL after pretreatment by gel permeation chromatography (GPC). After separation, both the IL and the octanol antisolvent were reused for switchgrass pretreatment and precipitation for an additional 3 cycles. The PSG samples derived from recycled IL were rapidly hydrolyzed, and a high glucan digestibility of 80 % was obtained even at a low enzyme loading of 5 mg protein g(-1) glucan. 2D NMR analysis of residual solids of PSG post-enzymatic hydrolysis revealed that lignin in these residual solids was depolymerized. This strategy enables an ease in separation of pretreated lignocellulosic solids, reduced water use, and recycle of both IL and the antisolvent. C1 [Sathitsuksanoh, Noppadon; Sawant, Manali; Truong, Quoc; Tan, Jared; Sun, Ning; Shi, Jian; Cetinkol, Oezguel; Singh, Seema; Simmons, Blake A.; George, Anthe] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Sathitsuksanoh, Noppadon; Sawant, Manali; Truong, Quoc; Tan, Jared; Sun, Ning; Cetinkol, Oezguel] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Canlas, Christian G.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Zhang, Wei; Renneckar, Scott] Virginia Tech, Dept Biomat, Blacksburg, VA 24061 USA. [Prasomsri, Teerawit] MIT, Dept Chem Engn, Cambridge, MA 02139 USA. [Shi, Jian; Singh, Seema; Simmons, Blake A.; George, Anthe] Sandia Natl Labs, Livermore, CA 94551 USA. [Cetinkol, Oezguel] Middle E Tech Univ, Dept Chem, TR-06800 Ankara, Turkey. RP George, A (reprint author), Joint BioEnergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA. EM ageorge@lbl.gov FU Office of Biological and Environmental Research in the DOE Office of Science through the Joint BioEnergy Institute (JBEI) [DE-AC02-05CH11231] FX This work is supported by the Office of Biological and Environmental Research in the DOE Office of Science through the Joint BioEnergy Institute (JBEI) (Contract number DE-AC02-05CH11231). We would like to thank Novozymes (R) North American for providing CTec2 and HTec2 enzyme mixtures. We were grateful to Professor John Ralph of the Biochemistry Department, University of Wisconsin (USA) for his helpful suggestions on HSQC experiments. NR 16 TC 2 Z9 3 U1 6 U2 40 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 973 EP 981 DI 10.1007/s12155-015-9643-9 PG 9 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400008 ER PT J AU Li, CL Tanjore, D He, W Wong, J Gardner, JL Thompson, VS Yancey, NA Sale, KL Simmons, BA Singh, S AF Li, Chenlin Tanjore, Deepti He, Wei Wong, Jessica Gardner, James L. Thompson, Vicki S. Yancey, Neal A. Sale, Kenneth L. Simmons, Blake A. Singh, Seema TI Scale-Up of Ionic Liquid-Based Fractionation of Single and Mixed Feedstocks SO BIOENERGY RESEARCH LA English DT Article DE Biomass pretreatment; Scale-up; Ionic liquid pretreatment; Mixed feedstocks ID COMPARATIVE SUGAR RECOVERY; LIGNOCELLULOSIC BIOMASS; ENZYMATIC-HYDROLYSIS; CORN STOVER; PRETREATMENT; SWITCHGRASS; EXTRACTION; TECHNOLOGIES; FERMENTATION; LOADINGS AB Lignocellulosic biorefineries have tonnage and throughput requirements that must be met year round, and there is no single feedstock available in any given region that is capable of meeting the price and availability demands of the biorefineries. Ionic liquid (IL) pretreatment with certain ILs is receiving significant attentions as a potential process that enables fractionation of a wide range of feedstocks and produces high yields of fermentable sugars suitable for biofuel production. Building on the large-scale demonstration of a single herbaceous feedstock (switchgrass), this work extends scale-up of IL pretreatment to woody (eucalyptus) and mixed feedstock (mixtures of two) by 30-fold, relative to the bench scale (6 vs 0.2 L) at 10 % solid loading. The mixed feedstock recovered similar yields of glucan (99.7 %), xylan (62.8 %), and lignin (59.9 %) as switchgrass and eucalyptus at 6-L scale operation, and results of all three feedstocks are better than those obtained from small-scale studies. By integrating the process of IL pretreatment with efficient and scalable homogenization, washing, and product recovery system, IL contents in the recovered materials were decreased to 0.2 %, mitigating the risk to downstream enzymatic saccharification and microbial fermentation. Results indicate that mixed feedstock are viable and valuable resource to consider when assessing biomass availability and affordability for lignocellulosic biorefineries. This scale-up evaluation demonstrates that IL pretreatment technology is feedstock agnostic and can be effectively scaled to larger operations. C1 [Li, Chenlin; Tanjore, Deepti; He, Wei; Wong, Jessica; Gardner, James L.] Lawrence Berkeley Natl Lab, Adv Biofuels Proc Demonstrat Unit, Emeryville, CA 94720 USA. [Thompson, Vicki S.] Idaho Natl Lab, Dept Syst Biol, Idaho Falls, ID USA. [Yancey, Neal A.] Biofuels & Renewable Energy Technol Dept, Idaho Falls, ID USA. [Sale, Kenneth L.; Simmons, Blake A.; Singh, Seema] Joint BioEnergy Inst, Deconstruct Div, Emeryville, CA USA. [Sale, Kenneth L.; Simmons, Blake A.; Singh, Seema] Sandia Natl Labs, Biol & Mat Sci Ctr, Livermore, CA USA. RP Li, CL (reprint author), Lawrence Berkeley Natl Lab, Adv Biofuels Proc Demonstrat Unit, Emeryville, CA 94720 USA. EM CLi@lbl.gov RI Thompson, Vicki/B-9086-2017 OI Thompson, Vicki/0000-0003-4975-392X FU Office of Biomass Program within the US DOE's Office of Energy Efficiency and Renewable Energy; American Recovery and Reinvestment Act; US DOE's Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231] FX ABPDU would like to acknowledge the funding support from Office of Biomass Program within the US DOE's Office of Energy Efficiency and Renewable Energy and also the funding support from the American Recovery and Reinvestment Act. JBEI would like to acknowledge the funding support from US DOE's Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the US DOE. The authors would like to thank the Idaho National Laboratory for providing the switchgrass and eucalyptus used in this work. NR 33 TC 7 Z9 7 U1 7 U2 39 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 982 EP 991 DI 10.1007/s12155-015-9587-0 PG 10 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400009 ER PT J AU Pu, YQ Hu, F Huang, F Ragauskas, AJ AF Pu, Yunqiao Hu, Fan Huang, Fang Ragauskas, Arthur J. TI Lignin Structural Alterations in Thermochemical Pretreatments with Limited Delignification SO BIOENERGY RESEARCH LA English DT Article DE Lignin; Thermochemical pretreatment; Limited delignification; Structural alterations; Recalcitrance ID DILUTE-ACID PRETREATMENT; HOT-WATER PRETREATMENT; SUBSEQUENT ENZYMATIC-HYDROLYSIS; BIOETHANOL PRODUCTION PROCESS; STEAM-EXPLODED WOOD; CORN STOVER; LIGNOCELLULOSIC BIOMASS; HYDROTHERMAL PRETREATMENT; ETHANOL-PRODUCTION; WHEAT-STRAW AB Lignocellulosic biomass has a complex and rigid cell wall structure that makes biomass recalcitrant to biological and chemical degradation. Among the three major structural biopolymers (i.e., cellulose, hemicellulose, and lignin) in plant cell walls, lignin is considered the most recalcitrant component and generally plays a negative role in the biochemical conversion of biomass to biofuels. The conversion of biomass to biofuels through a biochemical platform usually requires a pretreatment stage to reduce the recalcitrance. Pretreatment renders compositional and structural changes of biomass with these changes ultimately governing the efficiency of the subsequent enzymatic hydrolysis. Dilute acid, hot water, steam explosion, and ammonia fiber expansion pretreatments are among the leading thermochemical pretreatments with a limited delignification that can reduce biomass recalcitrance. Practical applications of these pretreatment are rapidly developing as illustrated by recent commercial scale cellulosic ethanol plants. While these thermochemical pretreatments generally lead to only a limited delignification and no significant change of lignin content in the pretreated biomass, the lignin transformations that occur during these pretreatments and the roles they play in recalcitrance reduction are important research aspects. This review highlights recent advances in our understanding of lignin alterations during these limited delignification thermochemical pretreatments, with emphasis on lignin chemical structures, molecular weights, and redistributions in the pretreated biomass. C1 [Pu, Yunqiao; Ragauskas, Arthur J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Hu, Fan; Huang, Fang] Georgia Inst Technol, Sch Chem & Biochem, Atlanta, GA 30332 USA. [Ragauskas, Arthur J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN USA. [Ragauskas, Arthur J.] Univ Tennessee, Ctr Renewable Carbon, Dept Forestry Wildlife & Fisheries, Knoxville, TN USA. [Pu, Yunqiao; Hu, Fan; Ragauskas, Arthur J.] BioEnergy Sci Ctr, Oak Ridge, TN USA. RP Ragauskas, AJ (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM aragausk@utk.edu RI Pu, Yunqiao/H-3206-2016; OI Pu, Yunqiao/0000-0003-2554-1447; Ragauskas, Arthur/0000-0002-3536-554X FU U.S. Department of Energy [DE-AC05-00OR22725]; BioEnergy Science Center (BESC); Office of Biological and Environmental Research in the DOE Office of Science FX This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The work was supported and performed as part of the BioEnergy Science Center (BESC). 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. NR 117 TC 6 Z9 6 U1 13 U2 41 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 992 EP 1003 DI 10.1007/s12155-015-9655-5 PG 12 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400010 ER PT J AU Shi, J George, KW Sun, N He, W Li, CL Stavila, V Keasling, JD Simmons, BA Lee, TS Singh, S AF Shi, Jian George, Kevin W. Sun, Ning He, Wei Li, Chenlin Stavila, Vitalie Keasling, Jay D. Simmons, Blake A. Lee, Taek Soon Singh, Seema TI Impact of Pretreatment Technologies on Saccharification and Isopentenol Fermentation of Mixed Lignocellulosic Feedstocks SO BIOENERGY RESEARCH LA English DT Article DE Mixed feedstock; Biomass pellet; Biomass pretreatment; Isopentenol; Simultaneous saccharification and fermentation; Ionic liquid; Dilute acid; Soaking aqueous ammonia ID IONIC LIQUID PRETREATMENT; DILUTE SULFURIC-ACID; ENZYMATIC-HYDROLYSIS; SUGAR YIELDS; ETHANOL-PRODUCTION; AQUEOUS AMMONIA; PARTICLE-SIZE; CORN STOVER; SWITCHGRASS; BIOMASS AB In order to enable the large-scale production of biofuels or chemicals from lignocellulosic biomass, a consistent and affordable year-round supply of lignocellulosic feedstocks is essential. Feedstock blending and/or densification offers one promising solution to overcome current challenges on biomass supply, i.e., low energy and bulk densities and significant compositional variations. Therefore, it is imperative to develop conversion technologies that can process mixed pelleted biomass feedstocks with minimal negative impact in terms of overall performance of the relevant biorefinery unit operations: pretreatment, fermentable sugar production, and fuel titers. We processed the mixture of four feedstocks-corn stover, switchgrass, lodgepole pine, and eucalyptus (1:1:1:1 on dry weight basis)-in flour and pellet form using ionic liquid (IL) 1-ethyl-3-methylimidazolium acetate, dilute sulfuric acid (DA), and soaking in aqueous ammonia (SAA) pretreatments. Commercial enzyme mixtures, including cellulases and hemicellulases, were then applied to these pretreated feedstocks at low to moderate enzyme loadings to determine hydrolysis efficiency. Results show significant variations on the chemical composition, crystallinity, and enzymatic digestibility of the pretreated feedstocks across the different pretreatment technologies studied. The advanced biofuel isopentenol was produced during simultaneous saccharification and fermentation (SSF) of pretreated feedstocks using an engineered Escherichia coli strain. Results show that IL pretreatment liberates the most sugar during enzymatic saccharification, and in turn led to the highest isopentenol titer as compared to DA and SAA pretreatments. This study provides insights on developing biorefinery technologies that produce advanced biofuels based on mixed feedstock streams. C1 [Shi, Jian; George, Kevin W.; Sun, Ning; Stavila, Vitalie; Keasling, Jay D.; Simmons, Blake A.; Lee, Taek Soon; Singh, Seema] Joint BioEnergy Inst, Emeryville, CA 94608 USA. [Shi, Jian; Stavila, Vitalie; Simmons, Blake A.; Singh, Seema] Sandia Natl Labs, Biol & Mat Sci Ctr, Livermore, CA 94551 USA. [George, Kevin W.; Sun, Ning; Keasling, Jay D.; Lee, Taek Soon] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [He, Wei; Li, Chenlin] Lawrence Berkeley Natl Lab, ABPDU, Emeryville, CA USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. RP Singh, S (reprint author), Sandia Natl Labs, Biol & Mat Sci Ctr, 7011 East Ave, Livermore, CA 94551 USA. EM seesing@sandia.gov OI Simmons, Blake/0000-0002-1332-1810 FU Office of Science, Office of Biological and Environmental Research, of the US Department of Energy [DE-AC02-05CH11231]; Office of Biomass Program within the US DOE's Office of Energy Efficiency and Renewable Energy; American Recovery and Reinvestment Act FX This work conducted by the Joint BioEnergy Institute was supported by the Office of Science, Office of Biological and Environmental Research, of the US Department of Energy under Contract No. DE-AC02-05CH11231. ABPDU acknowledges the funding support from Office of Biomass Program within the US DOE's Office of Energy Efficiency and Renewable Energy, and also the funding support from the American Recovery and Reinvestment Act. We acknowledge Vicki S. Thompson and Neal A. Yancey from Idaho National Laboratory for providing biomass feedstocks and Sonny Zhang for lab assistance. We thank Novozymes for the gift of the enzyme mixtures used in this study. NR 38 TC 4 Z9 6 U1 7 U2 34 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1004 EP 1013 DI 10.1007/s12155-015-9588-z PG 10 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400011 ER PT J AU Yee, KL Rodriguez, M Hamilton, CY Hamilton-Brehm, SD Thompson, OA Elkins, JG Davison, BH Mielenz, JR AF Yee, Kelsey L. Rodriguez, Miguel, Jr. Hamilton, Choo Y. Hamilton-Brehm, Scott D. Thompson, Olivia A. Elkins, James G. Davison, Brian H. Mielenz, Jonathan R. TI Fermentation of Dilute Acid Pretreated Populus by Clostridium thermocellum, Caldicellulosiruptor bescii, and Caldicellulosiruptor obsidiansis SO BIOENERGY RESEARCH LA English DT Article DE Clostridium thermocellum; Caldicellulosiruptor bescii; Caldicellulosiruptor obsidiansis; Consolidated bioprocessing; Dilute acid pretreated Populus; Thermophilic fermentation ID FREE QUANTITATIVE PROTEOMICS; PLANT BIOMASS; HYDROGEN-PRODUCTION; CELLULOSIC BIOMASS; ATCC 27405; SIMULTANEOUS SACCHARIFICATION; CRYSTALLINE CELLULOSE; THERMOPHILIC BACTERIA; BIOFUEL PRODUCTION; ETHANOL-PRODUCTION AB Consolidated bioprocessing (CBP), which merges enzyme production, biomass hydrolysis, and fermentation into a single step, has the potential to become an efficient and economic strategy for the bioconversion of lignocellulosic feedstocks to transportation fuels or chemicals. In this study, we evaluated wild-type Clostridium thermocellum, Caldicellulosiruptor bescii, and Caldicellulosiruptor obsidiansis, three thermophilic, cellulolytic, mixed-acid fermenting candidate CBP microorganisms, for their fermentation capabilities using dilute acid pretreated Populus as a model biomass feedstock. Under pH-controlled anaerobic fermentation conditions, each candidate successfully digested a minimum of 75 % of the cellulose from dilute acid pretreated Populus, as indicated by an increase in planktonic cells and end-product metabolites and a concurrent decrease in glucan content. C. thermocellum, which employs a cellulosomal approach to biomass degradation, required approximately 50 h to achieve 75 % cellulose utilization. In contrast, the noncellulosomal, secreted hydrolytic enzyme system of the Caldicellulosiruptor sp. required about 100 h after a significant lag phase to achieve similar results. End-point fermentation conversions for C. thermocellum, C. bescii, and C. obsidiansis were determined to be 0.29, 0.34, and 0.38 g of total metabolites per gram of loaded glucan, respectively. These data provide a starting point for future strain engineering efforts that can serve to improve the biomass fermentation capabilities of these three promising candidate CBP platforms. C1 [Yee, Kelsey L.; Rodriguez, Miguel, Jr.; Hamilton, Choo Y.; Hamilton-Brehm, Scott D.; Thompson, Olivia A.; Elkins, James G.; Davison, Brian H.; Mielenz, Jonathan R.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Yee, Kelsey L.; Rodriguez, Miguel, Jr.; Hamilton, Choo Y.; Hamilton-Brehm, Scott D.; Thompson, Olivia A.; Elkins, James G.; Davison, Brian H.; Mielenz, Jonathan R.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. [Hamilton, Choo Y.] Univ Tennessee, Inst Agr, Ctr Renewable Carbon, Knoxville, TN 37996 USA. [Mielenz, Jonathan R.] White Cliff Biosyst, Rockwood, TN 37854 USA. [Hamilton-Brehm, Scott D.] Dessert Res Inst, Div Earth & Ecosyst Sci, Las Vegas, NV 89119 USA. [Yee, Kelsey L.] Genomat Inc, San Diego, CA 92121 USA. RP Davison, BH (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. EM kelseylynnyee@gmail.com; rodriguezmjr@ornl.gov; chamilto@utk.edu; Scott.HamiltonBrehm@dri.edu; oathompson12@gmail.com; elkinsjg@ornl.gov; davisonbh@ornl.gov; biofuels4me@gmail.com RI Davison, Brian/D-7617-2013; OI Davison, Brian/0000-0002-7408-3609; Elkins, James G./0000-0002-8052-5688 FU Bioenergy Science Center (BESC), a US Department of Energy Bioenergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science; DOE [DE-AC05-00OR22725] FX This research was funded by the Bioenergy Science Center (BESC) which is a US Department of Energy Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. The pretreatment of the Populus sample was performed by Robert Sykes and others at the National Renewable Energy Laboratory. ORNL is managed by UT-Battelle, LLC, Oak Ridge, TN, USA, for the DOE under contract DE-AC05-00OR22725. NR 46 TC 1 Z9 1 U1 1 U2 14 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1014 EP 1021 DI 10.1007/s12155-015-9659-1 PG 8 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400012 ER PT J AU Bukhman, YV DiPiazza, NW Piotrowski, J Shao, J Halstead, AGW Bui, MD Xie, EH Sato, TK AF Bukhman, Yury V. DiPiazza, Nathan W. Piotrowski, Jeff Shao, Jason Halstead, Adam G. W. Minh Duc Bui Xie, Enhai Sato, Trey K. TI Modeling Microbial Growth Curves with GCAT SO BIOENERGY RESEARCH LA English DT Article DE Growth curves; Cell-based assays; HTS; Software ID SACCHAROMYCES-CEREVISIAE; BACTERIAL-GROWTH; FERMENTATION; EQUATIONS AB In this work, we introduce the Growth Curve Analysis Tool (GCAT). GCAT is designed to enable efficient analysis of high-throughput microbial growth curve data collected from cultures grown in microtiter plates. GCAT is accessible through a web browser, making it easy to use and operating system independent. GCAT implements fitting of global sigmoid curve models and local regression (LOESS) model. We assess the relative merits of these approaches using experimental data. Additionally, GCAT implements heuristics to deal with some peculiarities of growth curve data commonly encountered in bioenergy research. GCAT server is publicly available at http://gcat-pub.glbrc.org. The source code is available at http://code.google.com/p/gcat-hts/. C1 [Bukhman, Yury V.; DiPiazza, Nathan W.; Piotrowski, Jeff; Minh Duc Bui; Xie, Enhai; Sato, Trey K.] Univ Wisconsin, Wisconsin Energy Inst, Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. [Shao, Jason] Univ Washington, Dept Biostat, Seattle, WA 98195 USA. [Halstead, Adam G. W.] Univ Wisconsin, Dept Med, Madison, WI 53705 USA. RP Bukhman, YV (reprint author), Univ Wisconsin, Wisconsin Energy Inst, Great Lakes Bioenergy Res Ctr, 1552 Univ Ave, Madison, WI 53726 USA. EM ybukhman@glbrc.wisc.edu FU DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX We gratefully acknowledge Drs. David Benton, Richard LeDuc, Peris Navarro, and Steven Slater for encouragement and stimulating discussions. James McCurdy and Michael H. Whitney contributed to GCAT software development. Branden Timm was instrumental in the deployment of GCAT software and gave valuable advice on security. This work was funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). NR 30 TC 3 Z9 3 U1 4 U2 23 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1022 EP 1030 DI 10.1007/s12155-015-9584-3 PG 9 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400013 ER PT J AU Wu, YW Joshua, C Eichorst, SA Gladden, JM Simmons, BA Singer, SW AF Wu, Yu-Wei Joshua, Chijioke Eichorst, Stephanie A. Gladden, John M. Simmons, Blake A. Singer, Steven W. TI Genomic Analysis of Xylose Metabolism in Members of the Deinoccocus-Thermus Phylum from Thermophilic Biomass-Deconstructing Bacterial Consortia SO BIOENERGY RESEARCH LA English DT Article DE Truepera; Metagenome; Xylan; Switchgrass; Consortium ID GLYCOSIDE HYDROLASE ACTIVITIES; ACID-SEQUENCE SIMILARITIES; CLASSIFICATION; SWITCHGRASS; FAMILY AB Members of the phylum Deinoccocus-Thermus are adapted to grow under extremes of temperature and radiation. Some of these members have broad applications in biotechnology. However, the specific role of members of Deinoccocus-Thermus in plant biomass deconstruction remains largely unknown. Adaptations of thermophilic communities to grow on plant biomass substrates as the sole carbon source have consistently produced consortia with abundant populations affiliated with the Deinoccocus-Thermus. One of these populations was closely related to cultured isolates of Thermus thermophilus, while the second population, termed NIC-1, was distantly related to Truepera radiovictrix. NIC-1 was abundant in adapted cultures grown on xylan-rich substrates, while the T. thermophilus was virtually absent. To begin to understand the origin of this selection, genomic comparisons of xylan and xylose metabolism were undertaken between NIC-1, recovered from the metagenome obtained from an ammonia fiber expansion (AFEX)-pretreated switchgrass-adapted consortium and a T. thermophilus isolate from a related high temperature switchgrass adaptation. While both genomes indicated relatively limited capabilities to hydrolyze xylan, the NIC-1 genome had a putative operon for xylose utilization, while xylose metabolism genes were absent from the T. thermophilus genome. Comparison of multiple T. thermophilus genomes indicated that the genes for xylose metabolism were present on a plasmid in only one strain. Inspection of metagenomic dataset for adapted communities that contain T. thermophilus indicated that the plasmid is present in the T. thermophilus populations but may be lost upon isolation. C1 [Wu, Yu-Wei; Joshua, Chijioke; Eichorst, Stephanie A.; Gladden, John M.; Simmons, Blake A.; Singer, Steven W.] Joint BioEnergy Inst, Deconstruct Div, Emeryville, CA USA. [Wu, Yu-Wei; Joshua, Chijioke; Eichorst, Stephanie A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Eichorst, Stephanie A.] Univ Vienna, Div Microbial Ecol, A-1090 Vienna, Austria. [Gladden, John M.; Simmons, Blake A.] Sandia Natl Labs, Biol & Engn Sci Ctr, Livermore, CA USA. [Singer, Steven W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Singer, SW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM SWSinger@lbl.gov RI Eichorst, Stephanie A/A-1079-2017 OI Eichorst, Stephanie A/0000-0002-9017-7461 FU US Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; Office of Science of the US Department of Energy [DE-AC02-05CH11231] FX This work was performed as part of the DOE Joint BioEnergy Institute (http://www.jbei.org) supported by the US Department of Energy, Office of Science, Office of Biological and Environmental Research, through contract DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the US Department of Energy. Sequencing was conducted by the Joint Genome Institute which is supported by the Office of Science of the US Department of Energy under contract no. DE-AC02-05CH11231. We would like to thank Susannah Tringe, Tijana Glavina Del Rio, and Stephanie Malfatti of the Joint Genome Institute for their assistance in obtaining and processing sequencing data. NR 36 TC 1 Z9 1 U1 1 U2 4 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1031 EP 1038 DI 10.1007/s12155-015-9600-7 PG 8 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400014 ER PT J AU Brumm, P Land, ML Hauser, LJ Jeffries, CD Chang, YJ Mead, DA AF Brumm, Phillip Land, Miriam L. Hauser, Loren J. Jeffries, Cynthia D. Chang, Yun-Juan Mead, David A. TI Complete Genome Sequence of Geobacillus strain Y4.1MC1, a Novel CO-Utilizing Geobacillus thermoglucosidasius Strain Isolated from Bath Hot Spring in Yellowstone National Park SO BIOENERGY RESEARCH LA English DT Article DE Carbon monoxide; Carbon fixation; Wood-Ljungdahl pathway; Yellowstone National Park; Geobacillus thermoglucosidasius ID CARBON-MONOXIDE; GEN. NOV.; RNA GENES; BACTERIA; STEAROTHERMOPHILUS; DEHYDROGENASES; KAUSTOPHILUS; GENETICS; ACCURACY; SYSTEM AB Geobacillus thermoglucosidasius Y4.1MC1 was isolated from a boiling spring in the lower geyser basin of Yellowstone National Park. This species is of interest because of its metabolic versatility. The genome consists of one circular chromosome of 3,840,330 bp and a circular plasmid of 71,617 bp with an average GC content of 44.01 %. The genome is available in the GenBank database (NC_014650.1 and NC_014651.1). In addition to the expected metabolic pathways for sugars and amino acids, the Y4.1MC1 genome codes for two separate carbon monoxide utilization pathways, an aerobic oxidation pathway and an anaerobic reductive acetyl CoA (Wood-Ljungdahl) pathway. This is the first report of a non-anaerobic organism with the Wood-Ljungdahl pathway. This anaerobic pathway permits the strain to utilize H-2 and fix CO2 present in the hot spring environment. Y4.1MC1 and its related species may play a significant role in carbon capture and sequestration in thermophilic ecosystems and may open up new routes to produce biofuels and chemicals from CO, H-2, and CO2. C1 [Brumm, Phillip] C5 6 Technol Inc, Middleton, WI 53562 USA. [Land, Miriam L.; Hauser, Loren J.] Oak Ridge Natl Lab, Oak Ridge, TN USA. [Jeffries, Cynthia D.; Chang, Yun-Juan] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA. [Mead, David A.] Lucigen Corp, Middleton, WI USA. RP Brumm, P (reprint author), C5 6 Technol Inc, Middleton, WI 53562 USA. EM pbrumm@c56technologies.com RI Land, Miriam/A-6200-2011 OI Land, Miriam/0000-0001-7102-0031 FU DOE Great Lakes Bioenergy Research Center (DOE Office of Science BER) [DE-FC02-07ER64494]; US Department of Energy's Office of Science, Biological and Environmental Research Program; University of California, Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]; Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; Los Alamos National Laboratory [DE-AC02-06NA25396] FX This work was funded by the DOE Great Lakes Bioenergy Research Center (DOE Office of Science BER DE-FC02-07ER64494). Sequencing work was performed under the auspices of the US Department of Energy's Office of Science, Biological and Environmental Research Program, and by the University of California, Lawrence Berkeley National Laboratory under contract No. DE-AC02-05CH11231, Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344, and Los Alamos National Laboratory under contract No. DE-AC02-06NA25396. NR 37 TC 3 Z9 3 U1 1 U2 7 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1039 EP 1045 DI 10.1007/s12155-015-9585-2 PG 7 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400015 ER PT J AU Konda, NVSNM Singh, S Simmons, BA Klein-Marcuschamer, D AF Konda, N. V. S. N. Murthy Singh, Seema Simmons, Blake A. Klein-Marcuschamer, Daniel TI An Investigation on the Economic Feasibility of Macroalgae as a Potential Feedstock for Biorefineries SO BIOENERGY RESEARCH LA English DT Article DE Macroalgae biorefinery; Technoeconomic analysis (TEA); Advanced biofuels; Alginate extraction; Renewable sugars ID PLANT SCALE EXTRACTION; IONIC LIQUID PRETREATMENT; MACROCYSTIS-PYRIFERA; BIOFUEL PRODUCTION; LIGNOCELLULOSIC BIOFUELS; TECHNOECONOMIC ANALYSIS; ENZYMATIC-HYDROLYSIS; ANAEROBIC-DIGESTION; ALGINIC ACID; CONVERSION AB Macroalgal biomass has been considered as a prospective feedstock for biofuel production as, among other benefits, it is an abundant source of renewable sugars and its growth does not require arable land, fresh water, or intense care. Successful commercial deployment of macroalgae-based biorefineries, however, depends on their economic viability at industrial scales. A key objective of this study was to carry out a detailed technoeoconomic analysis (TEA) of a macroalgae biorefinery to understand the economic potential and cost drivers of macroalgae as a feedstock for the production of biofuels and biochemicals. Ethanol was used as a representative macroalgae-derived product, given the wealth of public information available to model this option, and the analysis was extended to biomass-derived sugars in order to explore the production of other fermentation-derived chemicals. Sensitivity analysis was performed on various cost drivers, such as macroalgae price, yield, solids loading, and enzyme loading during hydrolysis. With a feedstock price of $100/MT, depending on the maturity of the other key process parameters (i.e., yield, solids loading, and enzyme loading), the minimum ethanol selling price (MESP) was observed to be in the range of $3.6-8.5/gal and reduced to $2.9-7.5/gal with macroalgae priced at $50/MT. For production of chemicals, sugar prices were in the range of A cent 21-47/lb or A cent 16-40/lb with macroalgae priced at $100/MT and $50/MT, respectively. Given the challenging economics of the macroalgae biorefinery, coproduction of alginate was used to show the importance of multiple revenue sources, though issues regarding market saturation continue to arise when dealing with products of disparate market sizes. C1 [Konda, N. V. S. N. Murthy; Klein-Marcuschamer, Daniel] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Singh, Seema; Simmons, Blake A.] Sandia Natl Labs, Biol & Mat Sci Ctr, Livermore, CA 94551 USA. [Klein-Marcuschamer, Daniel] Univ Queensland, Dow Ctr Sustainable Engn Innovat, St Lucia, Qld, Australia. RP Klein-Marcuschamer, D (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. EM MurthyKonda@lbl.gov; ssingh@lbl.gov; basimmons@lbl.gov; dklein@lbl.gov OI Simmons, Blake/0000-0002-1332-1810 FU Office of Science, Office of Biological and Environmental Research of the US Department of Energy [DE-AC02-05CH11231]; Statoil; Dow Centre for Sustainable Engineering Innovation FX This work conducted by the Joint BioEnergy Institute was supported by the Office of Science, Office of Biological and Environmental Research of the US Department of Energy under contract no. DE-AC02-05CH11231. Financial support from Statoil is appreciated. DKM was partly funded by the Dow Centre for Sustainable Engineering Innovation. NR 35 TC 4 Z9 4 U1 7 U2 36 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1046 EP 1056 DI 10.1007/s12155-015-9594-1 PG 11 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400016 ER PT J AU Tanger, P Vega-Sanchez, ME Fleming, M Tran, K Singh, S Abrahamson, JB Jahn, CE Santoro, N Naredo, EB Baraoidan, M Danku, JMC Salt, DE McNally, KL Simmons, BA Ronald, PC Leung, H Bush, DR McKay, JK Leach, JE AF Tanger, Paul Vega-Sanchez, Miguel E. Fleming, Margaret Tran, Kim Singh, Seema Abrahamson, James B. Jahn, Courtney E. Santoro, Nicholas Naredo, Elizabeth B. Baraoidan, Marietta Danku, John M. C. Salt, David E. McNally, Kenneth L. Simmons, Blake A. Ronald, Pamela C. Leung, Hei Bush, Daniel R. McKay, John K. Leach, Jan E. TI Cell Wall Composition and Bioenergy Potential of Rice Straw Tissues Are Influenced by Environment, Tissue Type, and Genotype SO BIOENERGY RESEARCH LA English DT Article DE Environmental variation; Mixed linkage glucan; Saccharification efficiency; HRGPs; Density; Forage ID NEUTRAL DETERGENT FIBER; ENZYMATIC SACCHARIFICATION; CHEMICAL-COMPOSITION; BIOMASS COMPOSITION; LIGNIN CONTENT; BIOFUEL PRODUCTION; GENETIC-VARIATION; SUGAR RELEASE; WHEAT-STRAW; CROSS-LINK AB Breeding has transformed wild plant species into modern crops, increasing the allocation of their photosynthetic assimilate into grain, fiber, and other products for human use. Despite progress in increasing the harvest index, much of the biomass of crop plants is not utilized. Potential uses for the large amounts of agricultural residues that accumulate are animal fodder or bioenergy, though these may not be economically viable without additional efforts such as targeted breeding or improved processing. We characterized leaf and stem tissue from a diverse set of rice genotypes (varieties) grown in two environments (greenhouse and field) and report bioenergy-related traits across these variables. Among the 16 traits measured, cellulose, hemicelluloses, lignin, ash, total glucose, and glucose yield changed across environments, irrespective of the genotypes. Stem and leaf tissue composition differed for most traits, consistent with their unique functional contributions and suggesting that they are under separate genetic control. Plant variety had the least influence on the measured traits. High glucose yield was associated with high total glucose and hemicelluloses, but low lignin and ash content. Bioenergy yield of greenhouse-grown biomass was higher than field-grown biomass, suggesting that greenhouse studies overestimate bioenergy potential. Nevertheless, glucose yield in the greenhouse predicts glucose yield in the field (rho = 0.85, p < 0.01) and could be used to optimize greenhouse (GH) and field breeding trials. Overall, efforts to improve cell wall composition for bioenergy require consideration of production environment, tissue type, and variety. C1 [Tanger, Paul; Jahn, Courtney E.; McKay, John K.; Leach, Jan E.] Colorado State Univ, Bioagr Sci & Pest Management, Ft Collins, CO 80523 USA. [Vega-Sanchez, Miguel E.; Abrahamson, James B.; Ronald, Pamela C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Fleming, Margaret; Bush, Daniel R.] Colorado State Univ, Dept Biol, Ft Collins, CO 80523 USA. [Tran, Kim; Singh, Seema; Simmons, Blake A.] Sandia Natl Labs, Livermore, CA USA. [Santoro, Nicholas] Michigan State Univ, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. [Naredo, Elizabeth B.; Baraoidan, Marietta; McNally, Kenneth L.; Leung, Hei] Int Rice Res Inst, Los Banos, Laguna, Philippines. [Danku, John M. C.; Salt, David E.] Univ Aberdeen, Inst Biol & Environm Sci, Aberdeen, Scotland. [Ronald, Pamela C.] Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA. [Ronald, Pamela C.] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA. [Vega-Sanchez, Miguel E.; Tran, Kim; Singh, Seema; Abrahamson, James B.; Simmons, Blake A.; Ronald, Pamela C.] Joint BioEnergy Inst, Emeryville, CA USA. RP Leach, JE (reprint author), Colorado State Univ, Bioagr Sci & Pest Management, 1177 Campus Delivery, Ft Collins, CO 80523 USA. EM jan.leach@colostate.edu RI Danku, John/C-3477-2014; McKay, John/K-3875-2012; OI Danku, John/0000-0002-5103-3852; McKay, John/0000-0003-4311-5513; McNally, Kenneth/0000-0002-9613-5537; Tanger, Paul/0000-0002-4991-4108; Simmons, Blake/0000-0002-1332-1810 FU Office of Science, Office of Biological and Environmental Research of the U.S. Department of Energy (DOE-BER) [DE-FG02-08ER64629]; International Rice Research Institute (IRRI); U.S. Agency for International Development (USAID) Linkage grant [DRPC2011-42]; U.S. Department of Agriculture National Institute of Food and Agriculture (USDA-NIFA) [2008-35504-0485]; Colorado State University Energy Institute, Department of Energy Great Lakes Bioenergy Research Center Office of Science [DE-FC02-07ER64494]; DOE-BER [DE-AC02-05CH11231]; U.S. National Science Foundation (NSF) [IOS 0701119] FX We thank members of the authors' labs for technical assistance with sample preparation and Jim ZumBrunnen from the Colorado State University Statistics Department for assistance with statistical analyses. This research was funded with support from Office of Science, Office of Biological and Environmental Research of the U.S. Department of Energy (DOE-BER) under Contract No. DE-FG02-08ER64629, International Rice Research Institute (IRRI) and U.S. Agency for International Development (USAID) Linkage grant DRPC2011-42, U.S. Department of Agriculture National Institute of Food and Agriculture (USDA-NIFA) award 2008-35504-0485, the Colorado State University Energy Institute, Department of Energy Great Lakes Bioenergy Research Center Office of Science Grant DE-FC02-07ER64494, and the Joint BioEnergy Institute supported by DOE-BER under Contract No. DE-AC02-05CH11231 and U.S. National Science Foundation (NSF), Plant Genome Research Program Grant #IOS 0701119. NR 83 TC 3 Z9 3 U1 4 U2 33 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1165 EP 1182 DI 10.1007/s12155-014-9573-y PG 18 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400024 ER PT J AU Stoklosa, RJ Hodge, DB AF Stoklosa, Ryan J. Hodge, David B. TI Fractionation and Improved Enzymatic Deconstruction of Hardwoods with Alkaline Delignification SO BIOENERGY RESEARCH LA English DT Article DE Delignification; Alkaline pretreatment; Lignin; Xylan; Soda pulping ID CORN STOVER; LIGNOCELLULOSIC BIOFUELS; PRETREATMENT; KRAFT; HYDROLYSIS; WOOD; ETHANOL; BIOMASS; POPLAR; LIGNIN AB In this work, an alkaline delignification was investigated for several industrially relevant hardwoods to understand the kinetics of xylan solubilization and degradation and the role of residual lignin content in setting cell wall recalcitrance to enzymatic hydrolysis. Between 34 and 50 % of the xylan was solubilized during the heat-up stage of the pretreatment and undergoes degradation, depolymerization, as well as substantial disappearance of the glucuronic acid substitutions on the xylan during the bulk delignification phase. An important finding is that substantial xylan is still present in the liquor without degradation. Cellulose hydrolysis yields in the range of 80 to 90 % were achievable within 24-48 h for the diverse hardwoods subjected to delignification by alkali at modest enzyme loadings. It was found that substantial delignification was not necessary to achieve these high hydrolysis yields and that hybrid poplar subjected to pretreatment removing only 46 % of the lignin was capable of reaching yields comparable to hybrid poplar pretreated to 67 or 86 % lignin removal. Decreasing the lignin content was found to increase the initial rate of cellulose hydrolysis to glucose while lignin contents under approximately 70 mg/g original biomass were found to slightly decrease the maximum extent of hydrolysis, presumably due to drying-induced cellulose aggregation and pore collapse. Pretreatments were performed on woodchips, which necessitated a "disintegration" step following pretreatment. This allowed the effect of comminution method to be investigated for the three hardwoods subjected to the highest level of delignification. It was found that additional knife-milling following distintegration did not impact either the rate or extent of glucan and xylan hydrolysis. C1 [Stoklosa, Ryan J.; Hodge, David B.] Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. [Stoklosa, Ryan J.; Hodge, David B.] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA. [Hodge, David B.] Michigan State Univ, Dept Biosyst & Agr Engn, E Lansing, MI 48824 USA. [Hodge, David B.] Lulea Univ Technol, Div Sustainable Proc Engn, S-95187 Lulea, Sweden. RP Hodge, DB (reprint author), Michigan State Univ, Dept Chem Engn & Mat Sci, E Lansing, MI 48824 USA. EM hodgeda@egr.msu.edu FU Northeast Sun Grant Initiative; NSF Due Grant [0757020] FX Ryan Stoklosa was supported in part by funding from the Northeast Sun Grant Initiative. Natassa Christides (Michigan State University Department of Chemical Engineering and Materials Science) provided laboratory assistance and was supported by an NSF Due Grant (#0757020). NR 47 TC 9 Z9 9 U1 2 U2 21 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1224 EP 1234 DI 10.1007/s12155-015-9579-0 PG 11 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400029 ER PT J AU Grabber, JH Santoro, N Foster, CE Elumalai, S Ralph, J Pan, XJ AF Grabber, John H. Santoro, Nicholas Foster, Cliff E. Elumalai, Sasikumar Ralph, John Pan, Xuejun TI Incorporation of Flavonoid Derivatives or Pentagalloyl Glucose into Lignin Enhances Cell Wall Saccharification Following Mild Alkaline or Acidic Pretreatments SO BIOENERGY RESEARCH LA English DT Article DE Monolignols; Genetic engineering; Pretreatment; Enzymatic hydrolysis; Cellulosic biofuel ID ENZYMATIC DEGRADATION; BIOFUEL PRODUCTION; MAIZE; DELIGNIFICATION; IMPLEMENTATION; DIGESTIBILITY; LIGNIFICATION; GRASSES; PLANTS; CROPS AB Partial substitution of normal monolignols with phenolic precursors from other metabolic pathways may improve the susceptibility of lignified biomass to chemical pretreatment and enzymatic saccharification for biofuel production. Flavonoids and gallate esters readily undergo oxidative coupling reactions, suggesting they could serve as alternate monomers for forming lignin in plants. To test this premise, primary cell walls of Zea mays (L.) were artificially lignified with normal monolignols plus various flavan-3-ol/phenolic ester derivatives, flavonol glycoside/gallate ester derivatives, or pentagalloyl glucose added as 0 or 45 % of the precursor mixture. Most alternate monomers readily copolymerized with normal monolignols, but wall-bound lignin was most efficiently formed with epicatechin, epicatechin gallate, epigallocatechin gallate, or hyperoside. Yields of glucose from a high-throughput digestibility platform were used to examine how lignin modifications affected the susceptibility of cell walls to enzymatic hydrolysis following alkaline or acidic pretreatments of different severities. With the exception of hyperoside, incorporation of alternate monomers into lignin improved yields of enzymatically released glucose by 18-60 % after mild alkaline pretreatment and by 6-34 % after mild acid pretreatment. Responses due to lignin modification diminished as pretreatment severity increased. Overall, our results suggest that apoplastic deposition of pentagalloyl glucose or gallated flavan-3-ols such as epicatechin gallate or epigallocatechin gallate for incorporation into lignin could be promising plant genetic engineering targets for improving sugar yields from grass biomass crops that are subjected to low-temperature alkaline pretreatments. C1 [Grabber, John H.] USDA ARS, US Dairy Forage Res Ctr, Madison, WI 53706 USA. [Santoro, Nicholas; Foster, Cliff E.] Michigan State Univ, DOE Great Lakes Bioenergy Res Ctr, E Lansing, MI 48823 USA. [Elumalai, Sasikumar; Pan, Xuejun] Univ Wisconsin, Dept Biol Syst Engn, Madison, WI 53706 USA. [Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, Dept Biochem, Madison, WI 53726 USA. [Ralph, John] Univ Wisconsin, Wisconsin Energy Inst, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA. RP Grabber, JH (reprint author), USDA ARS, US Dairy Forage Res Ctr, 1925 Linden Dr West, Madison, WI 53706 USA. EM john.grabber@ars.usda.gov FU Stanford University's Global Climate and Energy Project (GCEP); USDA-ARS; DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science) [DE-FC02-07ER64494] FX This work was funded by Stanford University's Global Climate and Energy Project (GCEP) and by USDA-ARS in-house funds. CF, NS, and JR were funded by the DOE Great Lakes Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494). The authors thank Novozymes (Franklinton, NC) for generously providing enzymes for this research. Mention of trade names or commercial products in this publication is solely for the purpose of providing specific information and does not imply recommendation or endorsement by the U.S. Department of Agriculture. NR 37 TC 1 Z9 1 U1 4 U2 10 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1939-1234 EI 1939-1242 J9 BIOENERG RES JI BioEnergy Res. PD SEP PY 2015 VL 8 IS 3 BP 1391 EP 1400 DI 10.1007/s12155-015-9605-2 PG 10 WC Energy & Fuels; Environmental Sciences SC Energy & Fuels; Environmental Sciences & Ecology GA CQ7GG UT WOS:000360770400045 ER PT J AU Pandini, A Kleinjung, J Taylor, WR Junge, W Khan, S AF Pandini, Alessandro Kleinjung, Jens Taylor, Willie R. Junge, Wolfgang Khan, Shahid TI The Phylogenetic Signature Underlying ATP Synthase c-Ring Compliance SO BIOPHYSICAL JOURNAL LA English DT Article ID ELASTIC POWER TRANSMISSION; F-O SECTOR; SUBUNIT C; PROTEIN STRUCTURES; CROSS-LINKING; ROTOR RING; ALLOSTERIC COMMUNICATION; ILYOBACTER-TARTARICUS; RESIDUE CONSERVATION; SEQUENCE ALIGNMENTS AB The proton-driven ATP synthase (FOF1) is comprised of two rotary, stepping motors (F-O and F-1) coupled by an elastic power transmission. The elastic compliance resides in the rotor module that includes the membrane-embedded FO c-ring. Proton transport by FO is firmly coupled to the rotation of the c-ring relative to other FO subunits (ab(2)). It drives ATP synthesis. We used a computational method to investigate the contribution of the c-ring to the total elastic compliance. We performed principal component analysis of conformational ensembles built using distance constraints from the bovine mitochondrial c-ring x-ray structure. Angular rotary twist, the dominant ring motion, was estimated to show that the c-ring accounted in part for the measured compliance. Ring rotation was entrained to rotation of the external helix within each hairpin-shaped c-subunit in the ring. Ensembles of monomer and dimers extracted from complete c-rings showed that the coupling between collective ring and the individual subunit motions was independent of the size of the c-ring, which varies between organisms. Molecular determinants were identified by covariance analysis of residue coevolution and structural-alphabet-based local dynamics correlations. The residue coevolution gave a readout of subunit architecture. The dynamic couplings revealed that the hinge for both ring and subunit helix rotations was constructed from the proton-binding site and the adjacent glycine motif (IB-GGGG) in the midmembrane plane. IB-GGGG motifs were linked by long-range couplings across the ring, while intrasubunit couplings connected the motif to the conserved cytoplasmic loop and adjacent segments. The correlation with principal collective motions shows that the couplings underlie both ring rotary and bending motions. Noncontact couplings between IB-GGGG motifs matched the coevolution signal as well as contact couplings. The residue coevolution reflects the physiological importance of the dynamics that may link proton transfer to ring compliance. C1 [Pandini, Alessandro] Brunel Univ London, Dept Comp Sci & Synthet Biol Theme, Uxbridge, Middx, England. [Kleinjung, Jens; Taylor, Willie R.] Francis Crick Inst, Math Biol, London, England. [Junge, Wolfgang] Univ Osnabruck, Dept Biophys, Osnabruck, Germany. [Khan, Shahid] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Biol Consortium, Berkeley, CA 94720 USA. RP Khan, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Biol Consortium, Berkeley, CA 94720 USA. EM khan@mbc-als.org RI Pandini, Alessandro/F-9854-2012 OI Pandini, Alessandro/0000-0002-4158-233X FU Molecular Biology Consortium; Land Niedersachsen (Niedersachsen-Professur); Medical Research Council [U117581331]; Royal Society [U1175-70592] FX This work was supported by seed funds to S.K. from the Molecular Biology Consortium. W.J. acknowledges financial support from the Land Niedersachsen (Niedersachsen-Professur). Additional support was provided by a Medical Research Council grant (U117581331) to J.K. and W.R.T., and Royal Society collaborative exchange grant No. U1175-70592 to S.K. and Dr. Justin E. Molloy. NR 79 TC 2 Z9 2 U1 0 U2 6 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 0006-3495 EI 1542-0086 J9 BIOPHYS J JI Biophys. J. PD SEP 1 PY 2015 VL 109 IS 5 BP 975 EP 987 DI 10.1016/j.bpj.2015.07.005 PG 13 WC Biophysics SC Biophysics GA CQ9UK UT WOS:000360960500015 PM 26331255 ER PT J AU Fluitt, AM de Pablo, JJ AF Fluitt, Aaron M. de Pablo, Juan J. TI An Analysis of Biomolecular Force Fields for Simulations of Polyglutamine in Solution SO BIOPHYSICAL JOURNAL LA English DT Article ID MOLECULAR-DYNAMICS SIMULATIONS; PROTEIN-FOLDING SIMULATIONS; PARTICLE MESH EWALD; AGGREGATION NUCLEATION; NEURODEGENERATIVE DISEASES; MONOMERIC POLYGLUTAMINE; INFRARED-SPECTROSCOPY; SECONDARY STRUCTURE; MONTE-CARLO; CAG REPEAT AB Polyglutamine (polyQ) peptides are a useful model system for biophysical studies of protein folding and aggregation, both for their intriguing aggregation properties and their own relevance to human disease. The genetic expansion of a polyQ tract triggers the formation of amyloid aggregates associated with nine neurodegenerative diseases. Several clearly identifiable and separable factors, notably the length of the polyQ tract, influence the mechanism of aggregation, its associated kinetics, and the ensemble of structures formed. Atomistic simulations are well positioned to answer open questions regarding the thermodynamics and kinetics of polyQ folding and aggregation. The additional, explicit representation of water permits deeper investigation of the role of solvent dynamics, and it permits a direct comparison of simulation results with infrared spectroscopy experiments. The generation of meaningful simulation results hinges on satisfying two essential criteria: achieving sufficient conformational sampling to draw statistically valid conclusions, and accurately reproducing the intermolecular forces that govern system structure and dynamics. In this work, we examine the ability of 12 biomolecular force fields to reproduce the properties of a simple, 30-residue polyQ peptide (Q(30)) in explicit water. In addition to secondary and tertiary structure, we consider generic structural properties of polymers that provide additional dimensions for analysis of the highly degenerate disordered states of the molecule. We find that the 12 force fields produce a wide range of predictions. We identify AMBER ff99SB, AMBER ff99SB*, and OPLS-AA/L to be most suitable for studies of polyQ folding and aggregation. C1 [Fluitt, Aaron M.; de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. [de Pablo, Juan J.] Argonne Natl Lab, Lemont, IL USA. RP de Pablo, JJ (reprint author), Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA. EM depablo@uchicago.edu FU NSF [CBET-1264021, DGE-0718123]; Biological Sciences Division of the University of Chicago; Argonne National Laboratory [1S10OD018495-01]; NIH FX This work was supported by NSF CBET-1264021. Some of the results presented in this work were obtained using the computational resources of the Research Computing Center at the University of Chicago. Simulations were also performed on the Beagle supercomputer, which is supported by NIH through resources provided by the Computation Institute and the Biological Sciences Division of the University of Chicago and Argonne National Laboratory under grant 1S10OD018495-01. We specifically acknowledge the assistance of Dr. Lorenzo Pesce and Ana Marija Sokovic. A.M.F. acknowledges the support of NSF DGE-0718123. NR 100 TC 3 Z9 3 U1 3 U2 18 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 0006-3495 EI 1542-0086 J9 BIOPHYS J JI Biophys. J. PD SEP 1 PY 2015 VL 109 IS 5 BP 1009 EP 1018 DI 10.1016/j.bpj.2015.07.018 PG 10 WC Biophysics SC Biophysics GA CQ9UK UT WOS:000360960500018 PM 26331258 ER PT J AU Horvat, K Mahajan, D AF Horvat, Kristine Mahajan, Devinder TI Carbon dioxide-induced liberation of methane from laboratory-formed methane hydrates SO CANADIAN JOURNAL OF CHEMISTRY LA English DT Article DE sediment hosted hydrates; gas exchange in hydrates; methane hydrate; carbon dioxide hydrate; carbon sequestration ID GAS HYDRATE; KINETICS; CO2; DISSOCIATION; STORAGE; CH4; REPLACEMENT; NUCLEATION AB This paper reports a laboratory mimic study that focused on the extraction of methane (CH4) from hydrates coupled with sequestration of carbon dioxide (CO2) as hydrates, by taking advantage of preferential thermodynamic stability of hydrates of CO2 over CH4. Five hydrate formation-decomposition runs focused on CH4-CO2 exchange, two baselines and three with host sediments, were performed in a 200 mL high-pressure Jerguson cell fitted with two glass windows that allowed visualization of the time-resolved hydrate phenomenon. The baseline pure hydrates formed from artificial seawater (75 mL) under 6400-6600 kPa CH4 or 2800-3200 kPa CO2 (hydrate forming regime), when the bath temperature was maintained within 4-6 degrees C and the gas/liquid volumetric ratio was similar to 1.7:1 in the water-excess systems. The data show that the induction time for hydrate appearance was largest at 96 h with CH4, while with CO2 the time shortened by a factor of four. However, when the secondary gas (CO2 or CH4) was injected into the system containing preformed hydrates, the entering gas formed the hydrate phase instantly (within minutes) and no lag was observed. In a system containing host Ottawa sand (104 g) and artificial seawater (38 mL), the induction period reduced to 24 h. In runs with multiple charges, the extent of hydrate formation reached 44% of the theoretical value in the water-excess system, whereas the value maximized at 23% in the gas-excess system. The CO2 hydrate formation in a system that already contained CH4 hydrates was facile and they remained stable, whereas CH4 hydrate formation in a system consisting of CO2 hydrates as hosts were initially stable, but CH4 gas in hydrates quickly exchanged with free CO2 gas to form more stable CO2 hydrates. In all five runs, even though the system was depressurized, left for over a week at room temperature, and flushed with nitrogen gas in between runs, hydrates exhibited the "memory effect", irrespective of the gas used, a result in contradiction with that reported previously in the literature. The facile CH4-CO2 exchange observed under temperature and pressure conditions that mimic naturally occurring CH4 hydrates show promise to develop a commercial carbon sequestration system. C1 [Horvat, Kristine] SUNY Stony Brook, Mat Sci & Engn, Stony Brook, NY 11794 USA. [Mahajan, Devinder] Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA. RP Mahajan, D (reprint author), Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA. EM dmahajan@bnl.gov FU Office of Vice-President of Research (OVPR) at Stony Brook University; Brookhaven National Laboratory FX The authors thank the Office of Vice-President of Research (OVPR) at Stony Brook University for providing funds for the work. The work was partially supported by the Program Development funds at Brookhaven National Laboratory. NR 29 TC 1 Z9 1 U1 8 U2 16 PU CANADIAN SCIENCE PUBLISHING, NRC RESEARCH PRESS PI OTTAWA PA 65 AURIGA DR, SUITE 203, OTTAWA, ON K2E 7W6, CANADA SN 0008-4042 EI 1480-3291 J9 CAN J CHEM JI Can. J. Chem. PD SEP PY 2015 VL 93 IS 9 SI SI BP 998 EP 1006 DI 10.1139/cjc-2014-0562 PN 2 PG 9 WC Chemistry, Multidisciplinary SC Chemistry GA CQ8VS UT WOS:000360888500013 ER PT J AU Stappert, K Muthmann, J Spielberg, ET Mudring, AV AF Stappert, Kathrin Muthmann, Johanna Spielberg, Eike T. Mudring, Anja-Verena TI Azobenzene-Based Organic Salts with Ionic Liquid and Liquid Crystalline Properties SO CRYSTAL GROWTH & DESIGN LA English DT Article ID FILMS; SURFACTANTS; ANISOTROPY; SOLVENTS; BEHAVIOR; STORAGE AB Two sets of new azobenzene-based bromide salts are synthesized, and their thermal photochromic properties are studied. Both sets are based on the imidazolium cation. The first set (1) features a symmetric biscation where two imidazolium head groups (Im) with different alkyl chains (Cn) are connected to a central azobenzene unit (Azo): [Azo(C1-Im-Cn)(2)]; n = 6, 8, 10, 12, 14. The other one contains an n-alkyl-imidazolium cation (Cn-Im) bearing a terminal azobenzene unit (C1-Azo) substituted with an alkoxy chain (O-Cm) of either two (2) or six (3) carbon atoms: [C1-Azo-O-Cm-Im-Cn]; m = 2, n = 8, 10, 12 and m = 6, n = 8, 10, 12, 14, 16. For both cation classes, the influence of alkyl chains of varying length on the thermal phase behavior was investigated by differential scanning calorimetry (DSC) and polarizing optical microscopy (POW. For five compounds (Azo(-C1-Im-C12)(2) (Id), Azo(-C1-Im-C12)(2) (1e), C1-Azo-O-C2-Im-C10 (2b), C1-Azo-O-C2-Im-C12 (2c), and C1-Azo-O-C6-Im-C16 (3e)), the formation of a liquid crystalline phase was observed. The biscationic salts (1) are all comparatively high melting organic salts (180-240 degrees C), and only the two representatives with long alkylchains (C12 and C14) exhibit liquid crystallinity. The monocationic salts with an O-C2 bridge (2) melt between 140 and 170 degrees C depending on the alkyl chain length, but from an alkyl chain of 10 and more carbon atoms on they form a smectic A liquid crystalline phase. The representatives of the third set with a O-C6 bridge qualify as ionic liquids with melting points less than 100 degrees C. However, only the representative with a hexadecyl chain forms a liquid crystalline phase. Representative single crystals for all sets of cations could be grown that allowed for single crystal structure analysis. Together with small-angle X-ray scattering experiments they allow for a more detailed understanding of the thermal properties. Through irradiation with UV-light (320-366 nm) all compounds undergo trans-cis isomerization, which reverses under visible light (440 nm). C1 [Stappert, Kathrin; Muthmann, Johanna; Spielberg, Eike T.; Mudring, Anja-Verena] Ruhr Univ Bochum, Fak Chem & Biochem, Anorgan Chem Mat Engn & Characterizat 3, D-44780 Bochum, Germany. [Spielberg, Eike T.; Mudring, Anja-Verena] Univ Duisburg Essen, Univ Bibliothek, D-45141 Essen, Germany. [Mudring, Anja-Verena] Crit Mat Inst, Ames Lab, Ames, IA 50011 USA. [Mudring, Anja-Verena] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. RP Mudring, AV (reprint author), Ruhr Univ Bochum, Fak Chem & Biochem, Anorgan Chem Mat Engn & Characterizat 3, D-44780 Bochum, Germany. EM anja.mudring@ruhr-uni-bochum.de OI Spielberg, Eike Torben/0000-0002-3333-5814 FU German Science Foundation DFG; Iowa State University; Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office FX This work was supported in part by the German Science Foundation DFG, Iowa State University, and the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. NR 38 TC 4 Z9 4 U1 7 U2 31 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 SEP PY 2015 VL 15 IS 9 BP 4701 EP 4712 DI 10.1021/acs.cgd.5b01024 PG 12 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA CQ8OI UT WOS:000360867300060 ER PT J AU Bourg, IC Beckingham, LE DePaolo, DJ AF Bourg, Ian C. Beckingham, Lauren E. DePaolo, Donald J. TI The Nanoscale Basis of CO2 Trapping for Geologic Storage SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Review ID REACTIVE-SURFACE-AREA; DEEP SALINE AQUIFERS; SUPERCRITICAL CARBON-DIOXIDE; CONTACT-ANGLE MEASUREMENTS; INTERFACIAL DISSOLUTION-REPRECIPITATION; MOLECULAR-DYNAMICS SIMULATION; NORWEGIAN CONTINENTAL-SHELF; DEPLETED GAS-RESERVOIR; X-RAY-DIFFRACTION; TOP-SEAL LEAKAGE AB Carbon capture and storage (CCS) is likely to be a critical technology to achieve large reductions in global carbon emissions over the next century. Research on the subsurface storage of CO2 is aimed at reducing uncertainties in the efficacy of CO2 storage in sedimentary rock formations. Three key parameters that have a nanoscale basis and that contribute uncertainty to predictions of CO2 trapping are the vertical permeability k(v) of seals, the residual CO2 saturation S-g,S-r in reservoir rocks, and the reactive surface area a(r) of silicate minerals. This review summarizes recent progress and identifies outstanding research needs in these areas. Available data suggest that the permeability of shale and mudstone seals is heavily dependent on clay fraction and can be extremely low even in the presence of fractures. Investigations of residual CO2 trapping indicate that CO2-induced alteration in the wettability of mineral surfaces may significantly influence S-g,S-r. Ultimately, the rate and extent of CO2 conversion to mineral phases are uncertain due to a poor understanding of the kinetics and fluids. Rapidly improving characterization techniques using X-rays and neutrons, and computing capability for simulating chemical interactions, provide promise for important advances. C1 [Bourg, Ian C.] Princeton Univ, Dept Civil & Environm Engn, Princeton, NJ 08544 USA. [Bourg, Ian C.] Princeton Univ, Princeton Environm Inst, Princeton, NJ 08544 USA. [Bourg, Ian C.; Beckingham, Lauren E.; DePaolo, Donald J.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Bourg, IC (reprint author), Princeton Univ, Dept Civil & Environm Engn, E-208 E Quad, Princeton, NJ 08544 USA. EM bourg@princeton.edu OI Bourg, Ian/0000-0002-5265-7229 FU Center for Nanoscale Control of Geologic CO2 (NCGC); US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-05CH11231] FX This research was performed under the auspices of the Center for Nanoscale Control of Geologic CO2 (NCGC), an Energy Frontiers Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award Number DE-AC02-05CH11231. The lead author is grateful to Drs. Michael Celia (Princeton), Curtis Oldenburg (LBNL), and Catherine Peters (Princeton) for providing advice on an early draft of the manuscript. NR 416 TC 9 Z9 9 U1 17 U2 83 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD SEP 1 PY 2015 VL 49 IS 17 BP 10265 EP 10284 DI 10.1021/acs.est.5b03003 PG 20 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CQ7HM UT WOS:000360773600002 PM 26266820 ER PT J AU Warren, JA Riddle, ME Graziano, DJ Das, S Upadhyayula, VKK Masanet, E Cresko, J AF Warren, Joshua A. Riddle, Matthew E. Graziano, Diane J. Das, Sujit Upadhyayula, Venkata K. K. Masanet, Eric Cresko, Joe TI Energy Impacts of Wide Band Gap Semiconductors in US Light-Duty Electric Vehicle Fleet SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID LIFE-CYCLE ASSESSMENT; PLUG-IN HYBRID; CONSUMPTION; POWER; TECHNOLOGIES; ELECTRONICS; DEVICES; GROWTH; CARBON; MODEL AB Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of silicon carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015-2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2-20 billion GJ depending on market adoption dynamics. C1 [Warren, Joshua A.; Das, Sujit] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Riddle, Matthew E.; Graziano, Diane J.] Argonne Natl Lab, Argonne, IL 60439 USA. [Upadhyayula, Venkata K. K.; Masanet, Eric] Northwestern Univ, Evanston, IL 60208 USA. [Cresko, Joe] US DOE, Washington, DC 20585 USA. RP Das, S (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM dass@ornl.gov RI Masanet, Eric /I-5649-2012 FU U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Industry Energy Futures Program FX Research sponsored by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Industry Energy Futures Program. NR 54 TC 0 Z9 0 U1 2 U2 11 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD SEP 1 PY 2015 VL 49 IS 17 BP 10294 EP 10302 DI 10.1021/acs.est.5b01627 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CQ7HM UT WOS:000360773600004 PM 26247853 ER PT J AU Stewart, BD Cismasu, AC Williams, KH Peyton, BM Nico, PS AF Stewart, Brandy D. Cismasu, A. Cristina Williams, Kenneth H. Peyton, Brent M. Nico, Peter S. TI Reactivity of Uranium and Ferrous Iron with Natural Iron Oxyhydroxides SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID ORGANIC-MATTER; FERRIHYDRITE; MINE; TRANSFORMATION; REDUCTION; SEDIMENTS; SOILS; GROUNDWATER; OXIDES; FE AB Determining key reaction pathways involving uranium and iron oxyhydroxides under oxic and anoxic conditions is essential for understanding uranium mobility as well as other iron oxyhydroxide mediated processes, particularly near redox boundaries where redox conditions change rapidly in time and space. Here we examine the reactivity of a ferrihydrite-rich sediment from a surface seep adjacent to a redox boundary at the Rifle, Colorado field site. Iron(II)-sediment incubation experiments indicate that the natural ferrihydrite fraction of the sediment is not susceptible to reductive transformation under conditions that trigger significant mineralogical transformations of synthetic ferrihydrite. No measurable Fe(II)promoted transformation was observed when the Rifle sediment was exposed to 30 mM Fe(II) for up to 2 weeks. Incubation of the Rifle sediment with 3 mM Fe(II) and 0.2 mM U(VI) for 15 days shows no measurable incorporation of U(VI) into the mineral structure or reduction of U(VI) to U(IV). Results indicate a significantly decreased reactivity of naturally occurring Fe oxyhydroxides as compared to synthetic minerals, likely due to the association of impurities (e.g., Si, organic matter), with implications for the mobility and bioavailability of uranium and other associated species in field environments. C1 [Stewart, Brandy D.; Peyton, Brent M.] Montana State Univ, Chem & Biol Engn, Bozeman, MT 59717 USA. [Cismasu, A. Cristina; Williams, Kenneth H.; Nico, Peter S.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Nico, PS (reprint author), Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. EM psnico@lbl.gov RI Nico, Peter/F-6997-2010; Williams, Kenneth/O-5181-2014; OI Nico, Peter/0000-0002-4180-9397; Williams, Kenneth/0000-0002-3568-1155; Peyton, Brent/0000-0003-0033-0651 FU U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research [DE-FG02-07ER-6436, DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory's Sustainable Systems Scientific Focus Area FX We thank Aaron Slowey and Michael Massey for assistance with XAS data collection. This research was funded by the U.S. Department of Energy (DOE), Office of Science, Office of Biological and Environmental Research under contracts DE-FG02-07ER-6436 (Montana State University) and DE-AC02-05CH11231 (Lawrence Berkeley National Laboratory; operated by the University of California) and is partially based upon work supported through the Lawrence Berkeley National Laboratory's Sustainable Systems Scientific Focus Area. NR 55 TC 1 Z9 1 U1 5 U2 46 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD SEP 1 PY 2015 VL 49 IS 17 BP 10357 EP 10365 DI 10.1021/acs.est.5b02645 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CQ7HM UT WOS:000360773600011 PM 26226398 ER PT J AU Pavovic, J Holder, AL Yelyerton, TLB AF Pavovic, Jelica Holder, Amara L. Yelyerton, Tiffany L. B. TI Effects of Aftermarket Control Technologies on Gas and Particle Phase Oxidative Potential from Diesel Engine Emissions SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID OXYGEN SPECIES ROS; PROFLUORESCENT NITROXIDE PROBE; AIRBORNE PARTICULATE MATTER; PERSISTENT FREE-RADICALS; ULTRAFINE PARTICLES; CIGARETTE-SMOKE; REDOX ACTIVITY; EXHAUST; AEROSOLS; NANOPARTICLES AB Particulate matter (PM) originating from diesel combustion is a public health concern due to its association with adverse effects on respiratory and cardiovascular diseases and lung cancer. This study investigated emissions from three stationary diesel engines (genets) and varying power output (230 kW, 400 kW, and 600 kW) at 50% and 90% load to determine concentrations of gaseous (GROS) and PM reactive oxygen species (PMROS). In addition, the influence of three modern emission control technologies on ROS emissions was evaluated: active and passive diesel particulate filters (A-DPF and P-DPF) and a diesel oxidation catalyst (DOC). PMROS made up 30-50% of the total ROS measured without aftermarket controls. All applied controls removed PMROS by more than 75% on average. However, the oxidative potential of PM downstream of these devices was not diminished at the same rate and particles surviving the A-PDF had an even higher oxidative potential on a per PM mass basis compared to the particles emitted by uncontrolled gensets. Further, the GROS as compared to PMROS emissions were not reduced with the same efficiency (<36%). GROS concentrations were highest with the DOC in use, indicating continued formation of GROS with this control. Correlation analyses showed that PMROS and to a lesser extent GROS have a good correlation with semivolatile organic carbon (OC1) subfraction. In addition, results suggest that chemical composition, rather than PM size, is responsible for differences in the PM oxidative potential. C1 [Pavovic, Jelica] Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA. [Holder, Amara L.; Yelyerton, Tiffany L. B.] US EPA, Off Res & Dev, Natl Risk Management Res Lab, Res Triangle Pk, NC 27711 USA. RP Pavovic, J (reprint author), Commiss European Communities, Joint Res Ctr, Inst Energy & Transport, Sustainable Transport Unit, Via Enrico Fermi 2749, I-21027 Ispra, Italy. EM jelica.pavlovic@jrc.ec.europa.eu FU Oak Ridge Institute for Science and Education; U.S. Environmental Protection Agency FX We acknowledge the Oak Ridge Institute for Science and Education for supporting this research under contract with U.S. Environmental Protection Agency. The conclusions are those of the authors and do not necessary reflect the views of the supporting agencies. Any mention of trade names, products, or services does not imply an endorsement by the US Government or the United States Environmental Protection Agency. EPA does not endorse any commercial products, services, or enterprises. NR 55 TC 1 Z9 1 U1 4 U2 22 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD SEP 1 PY 2015 VL 49 IS 17 BP 10544 EP 10552 DI 10.1021/acs.est.5b01487 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CQ7HM UT WOS:000360773600033 ER PT J AU Jacobson, KH Gunsolus, IL Kuech, TR Troiano, JM Melby, ES Lohse, SE Hu, D Chrisler, WB Murphy, CJ Orr, G Geiger, FM Haynes, CL Pedersen, JA AF Jacobson, Kurt H. Gunsolus, Ian L. Kuech, Thomas R. Troiano, Julianne M. Melby, Eric S. Lohse, Samuel E. Hu, Dehong Chrisler, William B. Murphy, Catherine J. Orr, Galya Geiger, Franz M. Haynes, Christy L. Pedersen, Joel A. TI Lipopolysaccharide Density and Structure Govern the Extent and Distance of Nanoparticle Interaction with Actual and Model Bacterial Outer Membranes SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID GRAM-NEGATIVE BACTERIA; TERMINAL ELECTRON-ACCEPTORS; ATOMIC-FORCE MICROSCOPY; ESCHERICHIA-COLI; GOLD NANOPARTICLES; 2ND-HARMONIC GENERATION; PSEUDOMONAS-AERUGINOSA; SHEWANELLA-ONEIDENSIS; OXIDE NANOPARTICLES; MOLECULAR RULERS AB Design of nanomedicines and nanoparticle-based antimicrobial and antifouling formulations and assessment of the potential implications of nanoparticle release into the environment requires understanding nanoparticle interaction with bacterial surfaces. Here we demonstrate the electrostatically driven association of functionalized nanoparticles with lipopolysaccharides of Gram-negative bacterial outer membranes and find that lipopolysaccharide structure influences the extent and location of binding relative to the outer leaflet-solution interface. By manipulating the lipopolysaccharide content in Shewanella oneidensis outer membranes, we observed the electrostatically driven interaction of cationic gold nanoparticles with the lipopolysaccharide-containing leaflet. We probed this interaction by quartz crystal microbalance with dissipation monitoring (QCM-D) and second harmonic generation (SHG) using solid-supported lipopolysaccharide-containing bilayers. The association of cationic nanoparticles increased with lipopolysaccharide content, while no association of anionic nanoparticles was observed. The harmonic-dependence of QCM-D measurements suggested that a population of the cationic nanoparticles was held at a distance from the outer leaflet-solution interface of bilayers containing smooth lipopolysaccharides (those bearing a long O-polysaccharide). Additionally, smooth lipopolysaccharides held the bulk of the associated cationic particles outside of the interfacial zone probed by SHG. Our results demonstrate that positively charged nanoparticles are more likely to interact with Gram-negative bacteria than are negatively charged particles, and this interaction occurs primarily through lipopolysaccharides. C1 [Jacobson, Kurt H.; Pedersen, Joel A.] Univ Wisconsin, Dept Civil & Environm Engn, Madison, WI 53706 USA. [Kuech, Thomas R.; Melby, Eric S.; Pedersen, Joel A.] Univ Wisconsin, Environm Chem & Technol Program, Madison, WI 53706 USA. [Pedersen, Joel A.] Univ Wisconsin, Dept Chem, Madison, WI 53706 USA. [Gunsolus, Ian L.; Haynes, Christy L.] Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA. [Troiano, Julianne M.; Geiger, Franz M.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA. [Lohse, Samuel E.; Murphy, Catherine J.] Univ Illinois, Dept Chem, Urbana, IL 61801 USA. [Orr, Galya] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. RP Haynes, CL (reprint author), Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA. EM chaynes@umn.edu; joelpedersen@wisc.edu RI Hu, Dehong/B-4650-2010; OI Hu, Dehong/0000-0002-3974-2963; Murphy, Catherine/0000-0001-7066-5575; Haynes, Christy/0000-0002-5420-5867 FU National Science Foundation (NSF) under the Center for Sustainable Nanotechnology [CHE-1240151]; DOE-BER; National Institutes of Health Training for Future Biotechnology Development Grant [T32 GM008347]; Minneapolis Torske Klubben Graduate Fellowship; NSF Graduate Research Fellowship; NSF [DMR-0832760, CBET-0826204] FX This study was supported by the National Science Foundation (NSF) under the Center for Sustainable Nanotechnology (CHE-1240151). Part of the research was performed at EMSL, a Scientific User Facility sponsored by DOE-BER and located at PNNL. We thank the University of Minnesota's University Flow Cytometry Resource for flow cytometric analysis and FACS. I.L.G. gratefully acknowledges support through a National Institutes of Health Training for Future Biotechnology Development Grant (T32 GM008347) and a Minneapolis Torske Klubben Graduate Fellowship. J.M.T. gratefully acknowledges support through an NSF Graduate Research Fellowship. Partial funding for the QCM-D instrument was from NSF Grants DMR-0832760 and CBET-0826204. We thank Robert Hamers and Bill Hickey for helpful comments on the manuscript. NR 57 TC 10 Z9 10 U1 11 U2 60 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD SEP 1 PY 2015 VL 49 IS 17 BP 10642 EP 10650 DI 10.1021/acs.est.5b01841 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CQ7HM UT WOS:000360773600044 PM 26207769 ER PT J AU Qafoku, O Dixon, DA Rosso, KM Schaef, HT Bowden, ME Arey, BW Felmy, AR AF Qafoku, Odeta Dixon, David A. Rosso, Kevin M. Schaef, Herbert T. Bowden, Mark E. Arey, Bruce W. Felmy, Andrew R. TI Dynamics of Magnesite Formation at Low Temperature and High pCO(2) in Aqueous Solution SO ENVIRONMENTAL SCIENCE & TECHNOLOGY LA English DT Article ID CARBONATES SOLUTION INTERFACE; ATOMIC-FORCE MICROSCOPY; WET SUPERCRITICAL CO2; DISSOLUTION KINETICS; BRUCITE CARBONATION; AQUIFER DISPOSAL; PILOT PROJECT; DEGREES-C; SEQUESTRATION; SYSTEM AB Magnesite precipitation from aqueous solution, despite conditions of supersaturation, is kinetically hindered at low temperatures for reasons that remain poorly understood. The present study examines the products of Mg(OH)(2) reaction in solutions saturated with supercritical CO2 at high pressures (90 and 110 atm) and low temperatures (35 and 50 degrees C). Solids characterization combined with in situ solution analysis reveal that the first reaction products are the hydrated carbonates hydromagnesite and nesquehonite, appearing simultaneously with brucite dissolution. Magnesite is not observed until it comprises a minor product at 7 days reaction at 50 degrees C. Complete transition to magnesite as the sole product at 35 degrees C (135 days) and at a faster rate at 50 degrees C (56 days) occurs as the hydrated carbonates slowly dissolve under the slightly acidic conditions generated at high pCO(2). Such a reaction progression at high pCO(2) suggests that over long term the hydrated Mg-carbonates functioned as intermediates in magnesite formation. These findings highlight the importance of developing a better understanding of the processes expected to occur during CO2 storage. They also support the importance of integrating magnesite as an equilibrium phase in reactive transport calculations of the effects of CO2 sequestration on geological formations at long time scale. C1 [Qafoku, Odeta; Rosso, Kevin M.; Schaef, Herbert T.; Felmy, Andrew R.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Dixon, David A.] Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA. [Bowden, Mark E.; Arey, Bruce W.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99354 USA. [Felmy, Andrew R.] Washington State Univ, Pullman, WA 99164 USA. RP Qafoku, O (reprint author), Pacific NW Natl Lab, POB 999,MS K8-96, Richland, WA 99352 USA. EM Odeta.Qafoku@pnnl.gov FU Geosciences Research Program at PNNL by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences Biosciences; U.S. Department of Energy, Office of Fossil Energy; DOE by Battelle Memorial Institute [DE-AC06-76RLO-1830]; Robert Ramsay Fund of The University of Alabama FX We thank Dr. J. Hovelmann and the anonymous reviewers for their valuable suggestions and comments that improved the quality of the article. This work was supported by the Geosciences Research Program at PNNL supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences & Biosciences, and the Office of Fossil Energy. Several of the experiments were performed using the Environmental Molecular Sciences Laboratory, a national scientific user facility sponsored by the U.S. Department of Energy's (DOE) Office of Biological and Environmental Research, and located at PNNL. PNNL is operated for DOE by Battelle Memorial Institute under Contract DE-AC06-76RLO-1830. D.A.D. thanks the Robert Ramsay Fund of The University of Alabama for partial support. NR 64 TC 4 Z9 4 U1 4 U2 36 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0013-936X EI 1520-5851 J9 ENVIRON SCI TECHNOL JI Environ. Sci. Technol. PD SEP 1 PY 2015 VL 49 IS 17 BP 10736 EP 10744 DI 10.1021/acs.est.5b02588 PG 9 WC Engineering, Environmental; Environmental Sciences SC Engineering; Environmental Sciences & Ecology GA CQ7HM UT WOS:000360773600055 PM 26200317 ER PT J AU Freiderich, JW Stankovich, JJ Luo, HM Dai, S Moyer, BA AF Freiderich, John W. Stankovich, Joseph J. Luo, Huimin Dai, Sheng Moyer, Bruce A. TI Dissolution of the Rare-Earth Mineral Bastnaesite by Acidic Amide Ionic Liquid for Recovery of Critical Materials SO EUROPEAN JOURNAL OF INORGANIC CHEMISTRY LA English DT Article DE Ionic liquids; Rare earths; Ion extraction; Environmental chemistry ID METAL-OXIDES; SPECTROPHOTOMETRIC DETERMINATION; XYLENOL ORANGE; EXTRACTION; CHLORIDE; COORDINATION; LANTHANIDES; BEHAVIOR; COPPER; GOLD AB Rare-earth elements provide the cornerstones to clean sustainable energy and modern technologies such as computers, communications, and transportation. As such, the recovery of rare earths (REs) from minerals such as bastnaesite remains important for modern times. As the light lanthanides (La-Nd) constitute the majority (typically >98.7%) of the REs in bastnaesite with the heavy REs (Sm-Lu) contributing the remainder (approximately 1.3%), an enrichment of heavier REs may serve as an effective means of assisting rare-earth recovery. Such an extractive metallurgy process involving ionic liquids (ILs) leads to an enrichment of heavy REs by nearly an order of magnitude. The acidic IL N,N-dimethylacetamidium bis(trifluoromethylsulfonyl)imide (DMAH(+)NTf(2)(-)) in the IL 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide (BMIM+NTf2-) dissolves froth flotation bastnaesite, synthetic bastnaesite analogues (RECO3F), RE2O3, and RE2(CO3)(3) minerals. An overall reaction for the dissolution of bastnaesite is proposed for this IL system. This IL system may provide the initial stages of a greater RE separation scheme for bastnaesite froth flotation concentrates. C1 [Freiderich, John W.; Stankovich, Joseph J.; Dai, Sheng; Moyer, Bruce A.] Div Chem Sci, Oak Ridge, TN 37831 USA. [Luo, Huimin] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA. RP Dai, S (reprint author), Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA. EM dais@ornl.gov; moyerba@ornl.gov RI Moyer, Bruce/L-2744-2016; Dai, Sheng/K-8411-2015 OI Moyer, Bruce/0000-0001-7484-6277; Dai, Sheng/0000-0002-8046-3931 FU Critical Materials Institute, an Energy Innovation Hub - U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office FX The authors thank Dr. Dale Ensor (Tennessee Technological University) and Dr. Colt Heathman (CSD) for useful solution chemistry discussions as well as Dr. Richard Mayes (CSD) of ORNL regarding XRD. Research funded by the Critical Materials Institute, an Energy Innovation Hub funded by the U.S. Department of Energy, Office of Energy Efficiency and Renewable Energy, Advanced Manufacturing Office. NR 42 TC 2 Z9 2 U1 6 U2 48 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1434-1948 EI 1099-0682 J9 EUR J INORG CHEM JI Eur. J. Inorg. Chem. PD SEP PY 2015 IS 26 BP 4354 EP 4361 DI 10.1002/ejic.201500509 PG 8 WC Chemistry, Inorganic & Nuclear SC Chemistry GA CR0LJ UT WOS:000361009800009 ER PT J AU Wheeler, R Pandey, A Shyam, A Tan, T Lara-Curzio, E AF Wheeler, R. Pandey, A. Shyam, A. Tan, T. Lara-Curzio, E. TI Small Scale Mechanical Characterization of Thin Foil Materials via Pin Load Microtesting SO EXPERIMENTAL MECHANICS LA English DT Article DE Pin loading; Microtest; In situ characterization; Micromechanical testing; SEM ID PLASTICITY; STRENGTH; COPPER AB In situ scanning electron microscope (SEM) experiments, where small-scale mechanical tests are conducted on micro-and nanosized specimens, allow direct visualization of elastic and plastic responses over the entirety of the volume being deformed. This enables precise spatial and temporal correlation of slip events contributing to the plastic flow evidenced in a stress-strain curve. A new pin-loading methodology has been employed, in situ within the SEM, to conduct microtensile tests on thin polycrystalline metal foils. This approach can be tailored to a specific foil whose particular grain size may range from microns to tens of microns. Manufacture of the specialized pin grip was accomplished via silicon photolithography-based processing followed by subsequent focused ion beam finishing. Microtensile specimen preparation was achieved by combining a stencil mask methodology employing broad ion beam sputtering along with focused ion beam milling in the study of several metallic foil materials. Finite-element analyses were performed to characterize the stress and strain distributions in the pin grip and microspecimen under load. Under appropriately conceived test conditions, uniaxial stress-strain responses measured within these foils by pin-load microtensile testing exhibit properties consistent with larger scale tests. C1 [Wheeler, R.] MicroTesting Solut LLC, Columbus, OH 43026 USA. [Pandey, A.; Shyam, A.; Tan, T.; Lara-Curzio, E.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Pandey, A.] Rolls Royce LG Fuel Cell Syst Inc, North Canton, OH 44720 USA. [Tan, T.] Univ Vermont, Civil & Environm Engn, Burlington, VT 05405 USA. RP Wheeler, R (reprint author), MicroTesting Solut LLC, Columbus, OH 43026 USA. EM bwheeler@microtestingsolutions.com OI Shyam, Amit/0000-0002-6722-4709 FU U.S Department of Energy, Office of Fossil Energy, Solid State Energy Conversion Alliance (SECA) Program FX Research sponsored by the U.S Department of Energy, Office of Fossil Energy, Solid State Energy Conversion Alliance (SECA) Program. The authors would like to acknowledge the assistance of D. Coffey for FIB processing and H. Bei for reviewing the manuscript. Some of the instruments used in this investigation, which are part of the High Temperature Materials Laboratory at ORNL had been acquired with support from the U.S Department of Energy's Vehicle Technologies Program. NR 26 TC 2 Z9 2 U1 1 U2 7 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0014-4851 EI 1741-2765 J9 EXP MECH JI Exp. Mech. PD SEP PY 2015 VL 55 IS 7 BP 1375 EP 1387 DI 10.1007/s11340-015-0020-6 PG 13 WC Materials Science, Multidisciplinary; Mechanics; Materials Science, Characterization & Testing SC Materials Science; Mechanics GA CR2EK UT WOS:000361138000015 ER PT J AU Jun, SR Leuze, MR Nookaew, I Uberbacher, EC Land, M Zhang, Q Wanchai, V Chai, JJ Nielsen, M Trolle, T Lund, O Buzard, GS Pedersen, TD Wassenaar, TM Ussery, DW AF Jun, Se-Ran Leuze, Michael R. Nookaew, Intawat Uberbacher, Edward C. Land, Miriam Zhang, Qian Wanchai, Visanu Chai, Juanjuan Nielsen, Morten Trolle, Thomas Lund, Ole Buzard, Gregory S. Pedersen, Thomas D. Wassenaar, Trudy M. Ussery, David W. TI Ebolavirus comparative genomics SO FEMS MICROBIOLOGY REVIEWS LA English DT Review DE Ebola; comparative genomics; viral genomes; epitope prediction; Ebola virus disease (EVD); Filovirus ID WHOLE-PROTEOME PHYLOGENY; ALIGNMENT-FREE METHOD; T-CELL EPITOPES; MONOCLONAL-ANTIBODIES; MAXIMUM-LIKELIHOOD; VIRUS DISEASE; PREDICTION; RESPONSES; DATABASE; ZAIRE AB This manuscript has been authored by UT-Battelle, LLC under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan Variation within Ebola genomes is most common in the intergenic regions and within specific areas of the genes encoding the glycoprotein (GP), nucleoprotein (NP) and polymerase (L); genomic conservation and epitope prediction, combined with glycosylation sites and experimentally determined epitopes, can identify the most promising regions for the development of therapeutic strategies.Variation within Ebola genomes is most common in the intergenic regions and within specific areas of the genes encoding the glycoprotein (GP), nucleoprotein (NP) and polymerase (L); genomic conservation and epitope prediction, combined with glycosylation sites and experimentally determined epitopes, can identify the most promising regions for the development of therapeutic strategies. C1 [Jun, Se-Ran; Nookaew, Intawat; Uberbacher, Edward C.; Land, Miriam; Zhang, Qian; Wanchai, Visanu; Ussery, David W.] Oak Ridge Natl Lab, Comparat Genom Grp, Biosci Div, Oak Ridge, TN 37831 USA. [Jun, Se-Ran] Univ Tennessee, Joint Inst Computat Sci, Knoxville, TN 37996 USA. [Leuze, Michael R.; Chai, Juanjuan] Oak Ridge Natl Lab, Comp Sci Res Grp, Comp Sci & Math Div, Oak Ridge, TN 37831 USA. [Zhang, Qian; Ussery, David W.] Univ Tennessee, UT ORNL Grad Sch Genome Sci & Technol, Knoxville, TN 37996 USA. [Nielsen, Morten; Trolle, Thomas; Lund, Ole; Pedersen, Thomas D.; Ussery, David W.] Tech Univ Denmark, Dept Syst Biol, Ctr Biol Sequence Anal, DK-2800 Lyngby, Denmark. [Nielsen, Morten] Univ Nacl San Martin, Inst Invest Biotecnol, Buenos Aires, DF, Argentina. [Buzard, Gregory S.] Booze Allen Hamilton, Mclean, VA 22101 USA. [Pedersen, Thomas D.] Chr Hansen AS, Cultures & Enzymes Div, Assays, Horsholm, Denmark. [Wassenaar, Trudy M.] Mol Microbiol & Genom Consultants, D-55576 Zotzenheim, Germany. RP Ussery, DW (reprint author), Oak Ridge Natl Lab, Comparat Genom Grp, Biosci Div, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA. EM usserydw@ornl.gov RI Land, Miriam/A-6200-2011; Lund, Ole/F-4437-2014; Nielsen, Morten/E-7754-2011; OI Land, Miriam/0000-0001-7102-0031; Lund, Ole/0000-0003-1108-0491; Nielsen, Morten/0000-0001-7885-4311; Ussery, David/0000-0003-3632-5512; Trolle, Thomas/0000-0003-0762-2198 FU Oak Ridge National Laboratory (ORNL); U.S. Department of Energy [DE-AC05-00OR22725]; Oak Ridge National Laboratory FX Funding was provided by internal funds of Oak Ridge National Laboratory (ORNL), managed by UT-Battelle, LLC for the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. The Open Access funding for this paper was provided by the Oak Ridge National Laboratory. NR 75 TC 6 Z9 8 U1 2 U2 26 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0168-6445 EI 1574-6976 J9 FEMS MICROBIOL REV JI Fems Microbiol. Rev. PD SEP PY 2015 VL 39 IS 5 BP 764 EP 778 DI 10.1093/femsre/fuv031 PG 15 WC Microbiology SC Microbiology GA CR3CY UT WOS:000361209300007 PM 26175035 ER PT J AU Limousin, JM Yepez, EA McDowell, NG Pockman, WT AF Limousin, Jean-Marc Yepez, Enrico A. McDowell, Nate G. Pockman, William T. TI Convergence in resource use efficiency across trees with differing hydraulic strategies in response to ecosystem precipitation manipulation SO FUNCTIONAL ECOLOGY LA English DT Article DE carbon use efficiency; drought tolerance; Juniperus monosperma; nitrogen use efficiency; pinon-juniper woodland; Pinus edulis; water use efficiency ID CARBON-ISOTOPE DISCRIMINATION; PINYON-JUNIPER WOODLAND; WATER-USE EFFICIENCY; LEAF GAS-EXCHANGE; SOUTHWESTERN NORTH-AMERICA; NITROGEN-USE EFFICIENCY; CHANGE-TYPE DROUGHT; VEGETATION MORTALITY; C-3 PLANTS; LONG-TERM AB Plants are expected to respond to drought by maximizing the efficiency of the most limiting resource, the water use efficiency (WUE), at the expense of nitrogen and carbon use efficiencies (NUE and CUE). Therefore, plants resource use efficiencies are viewed as indicators of species drought tolerance. We tested these predictions by measuring leaf-level intrinsic WUE (WUEi, the ratio of net assimilation to stomatal conductance), photosynthetic NUE (PNUE, the ratio of daily maximum net assimilation to leaf nitrogen content) and leaf-scale CUE (approached by the ratio of night-time respiration to daytime net assimilation, R-d/A(n)) in pinon pine and juniper, two tree species that differ in drought tolerance and vulnerability to drought-induced mortality. Variations in resource use efficiency in the two species were measured in response to seasonal drought and in response to an ecosystem-scale precipitation manipulation experiment comprising three precipitation treatments: ambient, irrigation (+30%) and partial rainfall exclusion (-45%). Increasing water limitation, either seasonally or across treatments, resulted in increased WUE and decreased PNUE and CUE in both species. WUE, PNUE and CUE varied more strongly in response to water limitation than across species and converged to the same relationships against precipitation for pinon and juniper. Plasticity in WUE, PNUE and CUE in response to water limitation was associated, in both species, with low carbon acquisition during drought. Our results exhibited a convergence in resource use efficiency across pinon and juniper which contradicts the paradigm that resource use efficiencies are indicators of species drought tolerance and ecological strategy. C1 [Limousin, Jean-Marc; Pockman, William T.] 1 Univ New Mexico, Dept Biol, Albuquerque, NM 87131 USA. [Limousin, Jean-Marc] Univ Montpellier 3, EPHE, Ctr Ecol Fonctionnelle & Evolut CEFE, UMR 5175,CNRS, F-34293 Montpellier 5, France. [Yepez, Enrico A.] Inst Tecnol Sonora, Dept Ciencias Agua & Medio Ambiente, Sonora 85000, Mexico. [McDowell, Nate G.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA. RP Pockman, WT (reprint author), 1 Univ New Mexico, Dept Biol, MSC03 2020, Albuquerque, NM 87131 USA. EM pockman@unm.edu RI Pockman, William/D-4086-2014 OI Pockman, William/0000-0002-3286-0457 FU US Department of Energy's Office of Science (BER); Sevilleta LTER Program (NSF) [DEB-0620482]; UNM Sevilleta Field Station FX We gratefully acknowledge the contributions of Viorel Atudorei, Judson Hill, Nathan Gehres, Jennifer Plaut, Christopher Bickford, Amanda Boutz, Turin Dickman, Patrick Hudson, Robert Pangle and Katie Sauer. This project was funded by the US Department of Energy's Office of Science (BER) with support from the Sevilleta LTER Program (NSF DEB-0620482) and the UNM Sevilleta Field Station. NR 76 TC 4 Z9 4 U1 12 U2 57 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0269-8463 EI 1365-2435 J9 FUNCT ECOL JI Funct. Ecol. PD SEP PY 2015 VL 29 IS 9 BP 1125 EP 1136 DI 10.1111/1365-2435.12426 PG 12 WC Ecology SC Environmental Sciences & Ecology GA CR3LV UT WOS:000361235200003 ER PT J AU Shen, DG Zhang, DQ Young, A Parvin, B AF Shen, Dinggang Zhang, Daoqiang Young, Alastair Parvin, Bahram TI Machine Learning and Data Mining in Medical Imaging SO IEEE JOURNAL OF BIOMEDICAL AND HEALTH INFORMATICS LA English DT Editorial Material C1 [Shen, Dinggang] Univ N Carolina, Dept Radiol, Chapel Hill, NC 27599 USA. [Shen, Dinggang] Univ N Carolina, BRIC, Chapel Hill, NC 27599 USA. [Zhang, Daoqiang] Nanjing Univ Aeronaut & Astronaut, Dept Comp Sci & Engn, Nanjing 210016, Jiangsu, Peoples R China. [Young, Alastair] Univ London Imperial Coll Sci Technol & Med, Dept Math, London SW7 2AZ, England. [Parvin, Bahram] Lawrence Berkeley Natl Lab, Integrat Biol, Berkeley, CA 94720 USA. RP Shen, DG (reprint author), Univ N Carolina, Dept Radiol, Chapel Hill, NC 27599 USA. EM dgshen@med.unc.edu NR 7 TC 1 Z9 1 U1 2 U2 18 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2168-2194 J9 IEEE J BIOMED HEALTH JI IEEE J. Biomed. Health Inform. PD SEP PY 2015 VL 19 IS 5 BP 1587 EP 1588 DI 10.1109/JBHI.2015.2444011 PG 2 WC Computer Science, Information Systems; Computer Science, Interdisciplinary Applications; Mathematical & Computational Biology; Medical Informatics SC Computer Science; Mathematical & Computational Biology; Medical Informatics GA CQ7NP UT WOS:000360791200007 PM 26574616 ER PT J AU Duan, GX Hatchtel, J Shen, X Zhang, EX Zhang, CX Tuttle, BR Fleetwood, DM Schrimpf, RD Reed, RA Franco, J Linten, D Mitard, J Witters, L Collaert, N Chisholm, MF Pantelides, ST AF Duan, Guo Xing Hatchtel, Jordan Shen, Xiao Zhang, En Xia Zhang, Cher Xuan Tuttle, Blair R. Fleetwood, Daniel M. Schrimpf, Ronald D. Reed, Robert A. Franco, Jacopo Linten, Dimitri Mitard, Jerome Witters, Liesbeth Collaert, Nadine Chisholm, Matthew F. Pantelides, Sokrates T. TI Activation Energies for Oxide- and Interface-Trap Charge Generation Due to Negative-Bias Temperature Stress of Si-Capped SiGe-pMOSFETs SO IEEE TRANSACTIONS ON DEVICE AND MATERIALS RELIABILITY LA English DT Article DE SiGe; HfO2; NBTI; activation energy; oxide- and interface-trap charges; density functional theory calculations ID MOS DEVICES; SI-SIO2 INTERFACE; ELECTRICAL CHARACTERISTICS; GATE DIELECTRICS; HYDROGEN; INSTABILITY; RELIABILITY; TRANSPORT; BUILDUP; GROWTH AB We investigate negative-bias temperature instabilities in SiGe pMOSFETs with SiO2/HfO2 gate dielectrics. The measured activation energies for interface-trap charge buildup during negative-bias temperature stress are lower for SiGe channel pMOSFETs with SiO2/HfO2 gate dielectrics and Si capping layers than for conventional Si channel pMOSFETs with SiO2 gate dielectrics. Electron energy loss spectroscopy and scanning transmission electron microscopy images demonstrate that Ge atoms can diffuse from the SiGe layer into the Si capping layer, which is adjacent to the SiO2/HfO2 gate dielectric. Density functional calculations show that these Ge atoms reduce the strength of nearby Si-H bonds and that Ge-H bond energies are still lower, thereby reducing the activation energy for interface-trap generation for the SiGe devices. Activation energies for oxide-trap charge buildup during negative-bias temperature stress are similarly small for SiGe pMOSFETs with SiO2/HfO2 gate dielectrics and Si pMOSFETs with SiO2 gate dielectrics, suggesting that, in both cases, the oxide-trap charge buildup likely is rate-limited by hole tunneling into the near-interfacial SiO2. C1 [Duan, Guo Xing; Zhang, En Xia; Zhang, Cher Xuan; Fleetwood, Daniel M.; Schrimpf, Ronald D.; Reed, Robert A.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37235 USA. [Hatchtel, Jordan; Shen, Xiao; Pantelides, Sokrates T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA. [Tuttle, Blair R.] Penn State Erie, Dept Phys, Erie, PA 16563 USA. [Franco, Jacopo; Linten, Dimitri; Mitard, Jerome; Witters, Liesbeth; Collaert, Nadine] IMEC, B-3001 Louvain, Belgium. [Chisholm, Matthew F.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA. [Linten, Dimitri] IMEC, Wireless Res Grp, B-3001 Louvain, Belgium. [Linten, Dimitri] IMEC, ESD Reliabil Grp, B-3001 Louvain, Belgium. [Linten, Dimitri] IMEC, Reliabil & Elect Characterizat Grp, B-3001 Louvain, Belgium. [Collaert, Nadine] IMEC, LOGIC Program, B-3001 Louvain, Belgium. RP Duan, GX (reprint author), Vanderbilt Univ, Dept Elect Engn & Comp Sci, 221 Kirkland Hall, Nashville, TN 37235 USA. EM guoxing.duan@vanderbilt.edu; jordan.hachtel@gmail.com; xiao.shen@vanderbilt.edu; enxia.zhang@vanderbilt.edu; xuan.zhang@vanderbilt.edu; brt10@psu.edu; dan.fleetwood@vanderbilt.edu; ron.schrimpf@vanderbilt.edu; robert.reed@vanderbilt.edu; Jacopo.Franco@imec.be; dimitri.Linten@imec.be; Jerome.Mitard@imec.be; Liesbeth.Witters@imec.be; collaert@imec.be; chisholmmf@ornl.gov; pantelides@vanderbilt.edu RI Hachtel, Jordan/R-1263-2016 OI Hachtel, Jordan/0000-0002-9728-0920 FU Air Force Office of Scientific Research; Air Force Research Laboratory through the HiREV program; Defense Threat Reduction Agency; U.S. Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division FX This work was supported in part by the Air Force Office of Scientific Research and the Air Force Research Laboratory through the HiREV program and in part by the Defense Threat Reduction Agency through its basic mechanisms program. Work at ORNL was supported by the U.S. Department of Energy, Basic Energy Sciences, Materials Science and Engineering Division. NR 32 TC 2 Z9 2 U1 1 U2 14 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1530-4388 EI 1558-2574 J9 IEEE T DEVICE MAT RE JI IEEE Trans. Device Mater. Reliab. PD SEP PY 2015 VL 15 IS 3 BP 352 EP 358 DI 10.1109/TDMR.2015.2442152 PG 7 WC Engineering, Electrical & Electronic; Physics, Applied SC Engineering; Physics GA CQ8YG UT WOS:000360896100012 ER PT J AU Peng, B Liu, F Han, R Luo, G Cathopoulis, T Lu, K Li, X Yang, L Liu, GY Cai, JC Shi, SL AF Peng, Bo Liu, Fan Han, Rong Luo, George Cathopoulis, Terry Lu, Kun Li, Xiao Yang, Ling Liu, Guo-Yan Cai, Jian-Chun Shi, Song-Lin TI Dynamic metabolic change is indicative of inflammation-induced transformation of hepatic cells SO INTERNATIONAL JOURNAL OF BIOCHEMISTRY & CELL BIOLOGY LA English DT Article DE Hepatocellular carcinoma; Chronic inflammation; Metabolomics; Biomarker; Mass spectrometry ID CANCER; LIVER; HEPATOCARCINOGENESIS; EXPRESSION; PATHWAYS AB The observation that prolonged inflammation plays a causative role in cancer development has been well documented. However, an incremental process that leads from healthy to malignant phenotypes has not yet been described. Experimentally induced hepatocellular carcinoma is considered one of the representative laboratory models for studying this process. Hepatic exposure to viral infection or toxic reagents leads to chronic inflammation and gradual transformation into hepatocellular carcinoma. Here we present metabolomic profiles of hepatic cells at different stages during inflammation-induced cellular transformation by N-nitrosodiethylamine. Using gas chromatography mass spectrometry, we quantitatively assessed the changes in cellular metabolites during the transformation process in hepatitis and liver cirrhosis. Further pathway analysis of the differentially expressed metabolites showed that carbohydrate metabolism and lipid metabolism were greatly altered in hepatitis and liver cirrhosis, respectively. Additionally, the enhanced inflammation in cirrhosis was associated with a shift from carbohydrate metabolism to lipid and amino acid metabolism. Among the differentially expressed metabolites found in diseased mouse livers, D-glucose and D-mannitol showed the most significant changes, highlighting them as potential early-diagnostic biomarkers of hepatocellular carcinoma development. Taken together, these investigations into the dynamic metabolic changes that occur during the precancerous stages of hepatocellular carcinoma add to and refine understanding of how chronic inflammation ultimately leads to cancer. Furthermore, the findings set the stage for identifying metabolites that may serve as early-diagnostic indicators of these unfolding events. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Liu, Fan; Liu, Guo-Yan; Cai, Jian-Chun; Shi, Song-Lin] Xiamen Univ, Coll Med, Zhongshan Hosp, Xiamen 361004, Peoples R China. [Peng, Bo; Liu, Fan; Han, Rong; Lu, Kun; Li, Xiao; Yang, Ling; Shi, Song-Lin] Xiamen Univ, Coll Med, Dept Basic Med, Canc Res Ctr, Xiamen 361102, Peoples R China. [Peng, Bo] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. [Luo, George; Cathopoulis, Terry] Univ Penn, Perelman Sch Med, Dept Pathol & Lab Med, Philadelphia, PA 19104 USA. RP Shi, SL (reprint author), Xiamen Univ, Coll Med, Dept Basic Med, Xiamen 361102, Peoples R China. EM 103753999@qq.com; shisonglin@xmu.edu.cn FU National Natural Science Foundation's Major Research Planning [91029729]; National Natural Science Foundation of China [81272921, 81201305, 81172283, 81372616]; Joint Programme by Healthy Care System and Educational Department in Fujian Province [WKJ-FJ-16]; Natural Science Foundation of Fujian Province [2013D004] FX Grant sponsor: National Natural Science Foundation's Major Research Planning (Grant No. 91029729); National Natural Science Foundation of China (Grant Nos. 81272921, 81201305, 81172283, 81372616); Joint Programme by Healthy Care System and Educational Department in Fujian Province (Grant No. WKJ-FJ-16); Natural Science Foundation of Fujian Province (Grant No. 2013D004). NR 22 TC 2 Z9 2 U1 2 U2 12 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1357-2725 EI 1878-5875 J9 INT J BIOCHEM CELL B JI Int. J. Biochem. Cell Biol. PD SEP PY 2015 VL 66 BP 45 EP 58 DI 10.1016/j.biocel.2015.07.007 PG 14 WC Biochemistry & Molecular Biology; Cell Biology SC Biochemistry & Molecular Biology; Cell Biology GA CQ9RE UT WOS:000360951900006 PM 26205150 ER PT J AU Godey, MB Belzunces, B Head-Gordon, M AF Godey, Matthew B. Belzunces, Bastien Head-Gordon, Martin TI Attenuated MP2 with a Long-Range Dispersion Correction for Treating Nonbonded Interactions SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID PLESSET PERTURBATION-THEORY; DENSITY-FUNCTIONAL THEORY; COMPONENT-SCALED MP2; BASIS-SET LIMIT; DER-WAALS COMPLEXES; INTERACTION ENERGIES; INTERMOLECULAR INTERACTIONS; NONCOVALENT INTERACTIONS; WATER CLUSTERS; ACCURATE DESCRIPTION AB Attenuated second order Moller-Plesset theory (MI32) captures intermolecular binding energies at equilibrium geometries with high fidelity with respect to reference methods, yet must fail to reproduce dispersion energies at stretched geometries due to the removal of fully long-range dispersion. For this problem to be ameliorated, long-range correction using the VVIO van der Waals density functional is added to attenuated MP2, capturing short-range correlation with attenuated MP2 and long-range dispersion with VV10. Attenuated MP2 with long-range VV10 dispersion in the aug-ccpVTZ (aTZ) basis set, MP2-V(terfc, aTZ), is parametrized for noncovalent interactions using the S66 database and tested on a variety of noncovalent databases, describing potential energy surfaces and equilibrium binding energies equally well. Further, a spin-component scaled (SCS) version, SCS-MP2-V(2terfc, aTZ), is produced using the W4-11 database as a supplemental thermochemistry training set, and the resulting method reproduces the quality of MP2-V(terfc, aTZ) for noncovalent interactions and exceeds the performance of SCS-MP2/aTZ for thermochemistry. C1 [Godey, Matthew B.; Belzunces, Bastien; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. [Godey, Matthew B.; Head-Gordon, Martin] Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA. RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA. EM mhg@cchem.berkeley.edu OI Goldey, Matthew/0000-0002-2390-9554 FU U.S. Department of Energy [DE-AC02-05CH11231]; Q-Chem Incorporated through NIH SBIR [GM096678]; NSF [CHE-1048789] FX This work was supported by the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 with additional support from Q-Chem Incorporated through NIH SBIR Grant No. GM096678. We acknowledge computational resources obtained under NSF award CHE-1048789. M.H.G. is part-owner of Q-Chem Incorporated. NR 64 TC 0 Z9 0 U1 3 U2 11 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 SEP PY 2015 VL 11 IS 9 BP 4159 EP 4168 DI 10.1021/acs.jctc.5b00509 PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA CR1LZ UT WOS:000361087600021 ER PT J AU Fischer, SA Cramer, CJ Govind, N AF Fischer, Sean A. Cramer, Christopher J. Govind, Niranjan TI Excited State Absorption from Real-Time Time-Dependent Density Functional Theory SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION LA English DT Article ID COHERENT CONTROL; SMALL MOLECULES; BASIS SETS; ENSEMBLES; EXCHANGE AB The optical response of excited states is a key property used to probe photophysical and photochemical dynamics. Additionally, materials with a large nonlinear absorption cross-section caused by two-photon (TPA) and excited state absorption (ESA) are desirable for optical limiting applications. The ability to predict the optical response of excited states would help in the interpretation of transient absorption experiments and aid in the search for and design of optical limiting materials. We have developed an approach to obtain excited state absorption spectra by combining real-time (RT) and linear-response (LR) timedependent density functional theory (TDDFT). Being based on RT-TDDFT, our method is aimed at tackling larger molecular complexes and materials systems where excited state absorption is predominantly seen and many time-resolved experimental efforts are focused. To demonstrate our method, we have calculated the ground and excited state spectra of H-2(+) and H-2 due to the simplicity in the interpretation of the spectra. We have validated our new approach by comparing our results for butadiene with previously published results based on quadratic response (QR). We also present results for oligofluorenes, where we compare our results with both QR-TDDFT and experimental measurements. Because our method directly measures the response of an excited state, stimulated emission features are also captured; although, these features are underestimated in energy which could be attributed to a change of the reference from the ground to the excited state. C1 [Fischer, Sean A.; Govind, Niranjan] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA. [Cramer, Christopher J.] Univ Minnesota, Dept Chem, Inst Supercomp, Minneapolis, MN 55455 USA. [Cramer, Christopher J.] Univ Minnesota, Chem Theory Ctr, Minneapolis, MN 55455 USA. RP Govind, N (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, POB 999, Richland, WA 99352 USA. EM niri.govind@pnnl.gov RI Cramer, Christopher/B-6179-2011 OI Cramer, Christopher/0000-0001-5048-1859 FU U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program [DE-SC0008666, KC030102062653]; Office of Biological and Environmental Research; United States Department of Energy under DOE [DE-AC05-76RL1830]; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX S.A.F. and N.G. thank Dr. Patrick El-Khoury for useful discussions. This work was supported by the U.S. Department of Energy, Office of Science, Office of Advanced Scientific Computing Research, Scientific Discovery through Advanced Computing (SciDAC) program under Award Numbers DE-SC0008666 (C.J.C.) and KC030102062653 (S.A.F., N.G.). The research was performed using EMSL, a DOE Office of Science User Facility sponsored by the Office of Biological and Environmental Research and located at the Pacific Northwest National Laboratory (PNNL). PNNL is operated by Battelle Memorial Institute for the United States Department of Energy under DOE contract number DE-AC05-76RL1830. The research also benefited from resources provided by the National Energy Research Scientific Computing Center (NERSC), a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231 and resources provided by PNNL Institutional Computing (PIC). NR 49 TC 16 Z9 16 U1 1 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 SEP PY 2015 VL 11 IS 9 BP 4294 EP 4303 DI 10.1021/acs.jctc.5b00473 PG 10 WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical SC Chemistry; Physics GA CR1LZ UT WOS:000361087600034 PM 26575924 ER PT J AU Saenz, JA Chen, QS Ringler, T AF Saenz, Juan A. Chen, Qingshan Ringler, Todd TI Prognostic Residual Mean Flow in an Ocean General Circulation Model and its Relation to Prognostic Eulerian Mean Flow SO JOURNAL OF PHYSICAL OCEANOGRAPHY LA English DT Article ID POTENTIAL VORTICITY; TRACER TRANSPORTS; FLUX; PARAMETERIZATION; MOMENTUM AB Recent work has shown that taking the thickness-weighted average (TWA) of the Boussinesq equations in buoyancy coordinates results in exact equations governing the prognostic residual mean flow where eddy-mean flow interactions appear in the horizontal momentum equations as the divergence of the Eliassen-Palm flux tensor (EPFT). It has been proposed that, given the mathematical tractability of the TWA equations, the physical interpretation of the EPFT, and its relation to potential vorticity fluxes, the TWA is an appropriate framework for modeling ocean circulation with parameterized eddies. The authors test the feasibility of this proposition and investigate the connections between the TWA framework and the conventional framework used in models, where Eulerian mean flow prognostic variables are solved for. Using the TWA framework as a starting point, this study explores the well-known connections between vertical transfer of horizontal momentum by eddy form drag and eddy overturning by the bolus velocity, used by Greatbatch and Lamb and Gent and McWilliams to parameterize eddies. After implementing the TWA framework in an ocean general circulation model, the analysis is verified by comparing the flows in an idealized Southern Ocean configuration simulated using the TWA and conventional frameworks with the same mesoscale eddy parameterization. C1 [Saenz, Juan A.; Chen, Qingshan; Ringler, Todd] Los Alamos Natl Lab, Fluid Dynam & Solid Mech, Los Alamos, NM USA. RP Saenz, JA (reprint author), POB 1663, Los Alamos, NM 87545 USA. EM jn4snz@gmail.com FU U.S. Department of Energy's Office of Science program for Scientific Discovery through Advanced Computing (SciDAC); Simons Foundation FX This work is part of the "Multiscale Methods for Accurate, Efficient, and Scale-Aware Models of the Earth System" project, supported by the U.S. Department of Energy's Office of Science program for Scientific Discovery through Advanced Computing (SciDAC). Code developments and simulations relied heavily on the work of the MPAS dynamical core development team at LANL and NCAR and in particular the contributions from the MPAS-O development team at LANL. We gratefully acknowledge D. Jacobsen, P. Jones, M. Maltrud and M. Petersen for their contributions to MPAS-O. Simulations were conducted using an institutional computing allocation at LANL. Q. C. acknowledges the support of the Simons Foundation through a travel grant. We thank H. Aiki, R. Tailleux, J. Marshall, and an anonymous reviewer for constructive comments that led to a significantly improved manuscript. NR 24 TC 1 Z9 1 U1 0 U2 4 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0022-3670 EI 1520-0485 J9 J PHYS OCEANOGR JI J. Phys. Oceanogr. PD SEP PY 2015 VL 45 IS 9 BP 2247 EP 2260 DI 10.1175/JPO-D-15-0024.1 PG 14 WC Oceanography SC Oceanography GA CR0TQ UT WOS:000361036500005 ER PT J AU Karlen, DL Beeler, LW Ong, RG Dale, BE AF Karlen, D. L. Beeler, L. W. Ong, R. G. Dale, B. E. TI Balancing energy, conservation, and soil health requirements for plant biomass SO JOURNAL OF SOIL AND WATER CONSERVATION LA English DT Editorial Material ID CORN STOVER HARVEST; ORGANIC-CARBON; BIOFUELS; IMPACTS; DESIGN; YIELDS C1 [Karlen, D. L.] ARS, USDA, Natl Lab Agr & Environm, Ames, IA 50011 USA. [Beeler, L. W.] Nat Resources Conservat Serv, Des Moines, IA USA. [Ong, R. G.] Michigan State Univ, Great Lakes Bioenergy Res Ctr, Lansing, MI USA. [Ong, R. G.; Dale, B. E.] Michigan State Univ, Dept Chem Engn & Mat Sci, Lansing, MI USA. RP Karlen, DL (reprint author), ARS, USDA, Natl Lab Agr & Environm, Ames, IA 50011 USA. NR 43 TC 0 Z9 0 U1 5 U2 18 PU SOIL WATER CONSERVATION SOC PI ANKENY PA 945 SW ANKENY RD, ANKENY, IA 50023-9723 USA SN 0022-4561 EI 1941-3300 J9 J SOIL WATER CONSERV JI J. Soil Water Conserv. PD SEP-OCT PY 2015 VL 70 IS 5 BP 279 EP 287 DI 10.2489/jswc.70.5.279 PG 9 WC Ecology; Soil Science; Water Resources SC Environmental Sciences & Ecology; Agriculture; Water Resources GA CR0TI UT WOS:000361035700004 ER PT J AU Romps, DM AF Romps, David M. TI MSE Minus CAPE is the True Conserved Variable for an Adiabatically Lifted Parcel SO JOURNAL OF THE ATMOSPHERIC SCIENCES LA English DT Article ID EQUIVALENT POTENTIAL TEMPERATURE; STATIC ENERGY; MOIST ATMOSPHERE; ENTROPY BUDGET; COMPUTATION AB For an adiabatic parcel convecting up or down through the atmosphere, it is often assumed that its moist static energy (MSE) is conserved. Here, it is shown that the true conserved variable for this process is MSE minus convective available potential energy (CAPE) calculated as the integral of buoyancy from the parcel's height to its level of neutral buoyancy and that this variable is conserved even when accounting for full moist thermodynamics and nonhydrostatic pressure forces. In the calculation of a dry convecting parcel, conservation of MSE minus CAPE gives the same answer as conservation of entropy and potential temperature, while the use of MSE alone can generate large errors. For a moist parcel, entropy and equivalent potential temperature give the same answer as MSE minus CAPE only if the parcel ascends in thermodynamic equilibrium. If the parcel ascends with a nonisothermal mixed-phase stage, these methods can give significantly different answers for the parcel buoyancy because MSE minus CAPE is conserved, while entropy and equivalent potential temperature are not. C1 [Romps, David M.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA. [Romps, David M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Romps, DM (reprint author), Univ Calif Berkeley, Dept Earth & Planetary Sci, 377 McCone Hall, Berkeley, CA 94720 USA. EM romps@berkeley.edu RI Romps, David/F-8285-2011 FU Scientific Discovery through Advanced Computing (Sci-DAC) program -U.S. Department of Energy Office of Advanced Scientific Computing Research; Scientific Discovery through Advanced Computing (Sci-DAC) program -U.S. Department of Energy Office of Biological and Environmental Research; U.S. Department of Energy's Earth System Modeling, an Office of Science, Office of Biological and Environmental Research program [DE-AC02-05CH11231] FX This work was supported by the Scientific Discovery through Advanced Computing (Sci-DAC) program funded by the U.S. Department of Energy Office of Advanced Scientific Computing Research and Office of Biological and Environmental Research and by the U.S. Department of Energy's Earth System Modeling, an Office of Science, Office of Biological and Environmental Research program under Contract DE-AC02-05CH11231. The author is grateful to three reviewers and the editor, all of whom provided input that improved this manuscript. NR 14 TC 6 Z9 6 U1 2 U2 10 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0022-4928 EI 1520-0469 J9 J ATMOS SCI JI J. Atmos. Sci. PD SEP PY 2015 VL 72 IS 9 BP 3639 EP 3646 DI 10.1175/JAS-D-15-0054.1 PG 8 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CR0TW UT WOS:000361037100021 ER PT J AU Wong, M Ovchinnikov, M Wang, MH AF Wong, May Ovchinnikov, Mikhail Wang, Minghuai TI Evaluation of Subgrid-Scale Hydrometeor Transport Schemes Using a High-Resolution Cloud-Resolving Model SO JOURNAL OF THE ATMOSPHERIC SCIENCES LA English DT Article ID INCLUDING MASS FLUXES; PART I; BOUNDARY-LAYER; MOIST CONVECTION; MICROPHYSICS PARAMETERIZATION; UNIFIED PARAMETERIZATION; HORIZONTAL RESOLUTION; CUMULUS CONVECTION; SENSITIVITY; SIMULATIONS AB Potential ways of parameterizing vertical turbulent fluxes of hydrometeors are examined using a high-resolution simulation of continental deep convection. The cloud-resolving model uses a double-moment microphysics scheme that contains prognostic variables for four hydrometeor types: rain, graupel, cloud ice, and snow. The benchmark simulation with a horizontal grid spacing of 250 m is analyzed to evaluate three different ways of parameterizing the turbulent vertical fluxes of hydrometeors: an eddy-diffusion approximation, a quadrant-based decomposition, and a scaling method that accounts for within-quadrant (subplume) correlations. Results show that the downgradient nature of the eddy-diffusion approximation enforces transport of mass away from concentrated regions, whereas the benchmark simulation indicates that the vertical transport often moves mass from below the level of maximum concentration to aloft. Unlike the eddy-diffusion approach, the quadrimodal decomposition is able to capture the signs of the flux gradient but underestimates the magnitudes. The scaling approach, which accounts empirically for within-quadrant correlations, improves the representation of the vertical fluxes for all hydrometeors except snow. A sensitivity study is performed to illustrate how vertical transport effects on the vertical distribution of hydrometeors are compounded by accompanying changes in microphysical process rates. Results from the sensitivity tests show that suppressing rain or graupel transport drastically alters vertical profiles of cloud ice and snow through changes in the distribution of cloud water, which in turn governs the production of cloud ice and snow aloft. Last, a viable subgrid-scale hydrometeor transport scheme in an assumed probability density function parameterization is discussed. C1 [Wong, May; Ovchinnikov, Mikhail] Pacific NW Natl Lab, Richland, WA 99352 USA. [Wang, Minghuai] Nanjing Univ, Inst Climate & Global Change Res, Nanjing 210008, Jiangsu, Peoples R China. [Wang, Minghuai] Nanjing Univ, Sch Atmospher Sci, Nanjing 210008, Jiangsu, Peoples R China. [Wang, Minghuai] Collaborat Innovat Ctr Climate Change, Nanjing, Jiangsu, Peoples R China. RP Wong, M (reprint author), Natl Ctr Atmospher Res, Mesoscale & Microscale Meteorol Lab, 3450 Mitchell Lane, Boulder, CO 80301 USA. EM mwong@ucar.edu RI Wang, Minghuai/E-5390-2011 OI Wang, Minghuai/0000-0002-9179-228X FU U.S. Department of Energy (DOE), Office of Science, Biological and Environmental Research (BER) under the Atmospheric System Research (ASR) Program; U.S. Department of Energy [DE-AC06-76RLO1830]; DOE Office of Science FX This research is based on work supported by the U.S. Department of Energy (DOE), Office of Science, Biological and Environmental Research (BER) under the Atmospheric System Research (ASR) Program. Computing resources for the simulations are provided by the National Energy Research Scientific Computing Center (NERSC). Pacific Northwest National Laboratory is operated by Battelle for the U.S. Department of Energy under Contract DE-AC06-76RLO1830. Forcing data were obtained from the ARM program archive, sponsored by the DOE Office of Science. The authors thank Vincent Larson for many useful discussions. We also thank the reviewers for their careful reviews and helpful comments. NR 42 TC 1 Z9 1 U1 1 U2 5 PU AMER METEOROLOGICAL SOC PI BOSTON PA 45 BEACON ST, BOSTON, MA 02108-3693 USA SN 0022-4928 EI 1520-0469 J9 J ATMOS SCI JI J. Atmos. Sci. PD SEP PY 2015 VL 72 IS 9 BP 3715 EP 3731 DI 10.1175/JAS-D-15-0060.1 PG 17 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CR0TW UT WOS:000361037100026 ER PT J AU Campione, S Luk, TS Liu, S Sinclair, MB AF Campione, Salvatore Luk, Ting S. Liu, Sheng Sinclair, Michael B. TI Realizing high-quality, ultralarge momentum states and ultrafast topological transitions using semiconductor hyperbolic metamaterials SO JOURNAL OF THE OPTICAL SOCIETY OF AMERICA B-OPTICAL PHYSICS LA English DT Article ID EXPERIMENTAL REALIZATION; ABSORPTION AB We employ both the effective medium approximation (EMA) and Bloch theory to compare the dispersion properties of semiconductor hyperbolic metamaterials (SHMs) at mid-infrared frequencies and metallic hyperbolic metamaterials (MHMs) at visible frequencies. This analysis reveals the conditions under which the EMA can be safely applied for both MHMs and SHMs. We find that the combination of precise nanoscale layering and the longer infrared operating wavelengths puts the SHMs well within the effective medium limit and, in contrast to MHMs, allows for the attainment of very high photon momentum states. In addition, SHMs allow for new phenomena such as ultrafast creation of the hyperbolic manifold through optical pumping. In particular, we examine the possibility of achieving ultrafast topological transitions through optical pumping which can photo-dope appropriately designed quantum wells on the femtosecond time scale. (C) 2015 Optical Society of America C1 [Campione, Salvatore; Luk, Ting S.; Liu, Sheng] Sandia Natl Labs, Ctr Integrated Nanotechnol CINT, Albuquerque, NM 87185 USA. [Campione, Salvatore; Luk, Ting S.; Liu, Sheng; Sinclair, Michael B.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Campione, S (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol CINT, POB 5800, Albuquerque, NM 87185 USA. EM sncampi@sandia.gov; mbsincl@sandia.gov FU Basic Energy Sciences (BES); Center for Integrated Nanotechnologies (CINT); U.S. Department of Energy (DOE) FX Basic Energy Sciences (BES); Center for Integrated Nanotechnologies (CINT); U.S. Department of Energy (DOE). NR 40 TC 4 Z9 4 U1 3 U2 9 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 SEP 1 PY 2015 VL 32 IS 9 BP 1809 EP 1815 DI 10.1364/JOSAB.32.001809 PG 7 WC Optics SC Optics GA CQ7VO UT WOS:000360813800007 ER PT J AU Sakwa-Novak, MA Holewinski, A Hoyt, CB Yoo, CJ Chai, SH Dai, S Jones, CW AF Sakwa-Novak, Miles A. Holewinski, Adam Hoyt, Caroline B. Yoo, Chun-Jae Chai, Song-Hai Dai, Sheng Jones, Christopher W. TI Probing the Role of Zr Addition versus Textural Properties in Enhancement of CO2 Adsorption Performance in Silica/PEI Composite Sorbents SO LANGMUIR LA English DT Article ID ORDERED MESOPOROUS SILICA; CARBON-DIOXIDE CAPTURE; AMINE-GRAFTED SBA-15; HYBRID MATERIALS; PORE-SIZE; SURFACE; POLYETHYLENIMINE; MICROPOROSITY; ADSORBENTS; MECHANISM AB Polymeric amines such as poly(ethylenimine) (PEI) supported on mesoporous oxides are promising candidate adsorbents for CO2, capture processes. An important aspect to the design and optimization of these materials is a fundamental understanding of how the properties of the oxide support such as pore structure) particle morphology, and surface properties affect the efficiency of the guest polymer in its interactions with CO2. Previously, the efficiency of impregnated PEI to adsorb CO2, was shown to increase upon the addition of Zr as a surface modifier in SBA-LS: However, the efficacy of this method to tune the adsorption performance has not been explored in materials of differing textural and morphological nature. Here, these issues are directly addressed via the preparation of an array of SBA-15 support materials with varying textural and morphological properties, as well as varying content of zirconium doped into the material. Zirconium is incorporated into the SBA-15 either during the synthesis of the SBA-15, or postsynthetically via deposition of Zr species Onto pure-silica SBA-15. The method of Zr incorporation alters the textural and morphological properties of the parent SBA-15 in different ways. Importantly, the CO2, capacity of SBA-15 impregnated with PEI increases by a maximum of,similar to 60% with the quantity of doped Zr for a "standard" SBA-15 containing significant microporosity, while no increase in the CO2, capacity is observed upon Zr incorporation for an SBA-15 with reduced rnicroporosity and a larger pore size, pore volume, and particle size. Finally, adsorbents supported on SBA-LS with controlled particle morphology show only modest increases in CO2, capacity upon inclusion of Zr to the silica framework. The data demonstrate that the textural and morphological properties of the support have a more significant impact on the ability of PEI to capture CO2, than the support surface composition. C1 [Sakwa-Novak, Miles A.; Holewinski, Adam; Hoyt, Caroline B.; Yoo, Chun-Jae; Jones, Christopher W.] Georgia Inst Technol, Sch Chem & Biomol Engn, Atlanta, GA 30332 USA. [Chai, Song-Hai; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37830 USA. RP Jones, CW (reprint author), Georgia Inst Technol, Sch Chem & Biomol Engn, 311 Ferst Dr NW, Atlanta, GA 30332 USA. EM cjones@chbe.gatech.edu RI Chai, Song-Hai/A-9299-2012; Dai, Sheng/K-8411-2015 OI Chai, Song-Hai/0000-0002-4152-2513; Dai, Sheng/0000-0002-8046-3931 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences [DE-SC0012577] FX This work was supported as part of UNCAGE-ME, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award no. DE-SC0012577. NR 53 TC 5 Z9 5 U1 4 U2 34 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0743-7463 J9 LANGMUIR JI Langmuir PD SEP 1 PY 2015 VL 31 IS 34 BP 9356 EP 9365 DI 10.1021/acs.langmuir.5b02114 PG 10 WC Chemistry, Multidisciplinary; Chemistry, Physical; Materials Science, Multidisciplinary SC Chemistry; Materials Science GA CQ7HG UT WOS:000360773000012 PM 26256038 ER PT J AU Ting, YS Egertson, JD Payne, SH Kim, S MacLean, B Kall, L Aebersold, R Smith, RD Noble, WS MacCoss, MJ AF Ting, Ying S. Egertson, Jarrett D. Payne, Samuel H. Kim, Sangtae MacLean, Brendan Kall, Lukas Aebersold, Ruedi Smith, Richard D. Noble, William Stafford MacCoss, Michael J. TI Peptide-Centric Proteome Analysis: An Alternative Strategy for the Analysis of Tandem Mass Spectrometry Data SO MOLECULAR & CELLULAR PROTEOMICS LA English DT Review ID DATA-INDEPENDENT-ACQUISITION; COLLISION-INDUCED DISSOCIATION; LARGE-SCALE PROTEOMICS; SHOTGUN PROTEOMICS; QUANTITATIVE-ANALYSIS; MIXTURE SPECTRA; MS/MS SPECTRA; SEARCH TOOL; IDENTIFICATION; QUANTIFICATION AB In mass spectrometry-based bottom-up proteomics, data-independent acquisition is an emerging technique because of its comprehensive and unbiased sampling of precursor ions. However, current data-independent acquisition methods use wide precursor isolation windows, resulting in cofragmentation and complex mixture spectra. Thus, conventional database searching tools that identify peptides by interpreting individual tandem MS spectra are inherently limited in analyzing data-independent acquisition data. Here we discuss an alternative approach, peptide-centric analysis, which tests directly for the presence and absence of query peptides. We discuss how peptide-centric analysis resolves some limitations of traditional spectrum-centric analysis, and we outline the unique characteristics of peptide-centric analysis in general. C1 [Ting, Ying S.; Egertson, Jarrett D.; MacLean, Brendan; Noble, William Stafford; MacCoss, Michael J.] Univ Washington, Dept Genome Sci, Seattle, WA 98195 USA. [Payne, Samuel H.; Kim, Sangtae; Smith, Richard D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA. [Kall, Lukas] Royal Inst Technol KTH, Sci Life Lab, Stockholm, Sweden. [Aebersold, Ruedi] ETH, Inst Mol Syst Biol, Dept Biol, Swiss Fed Inst Technol, Zurich, Switzerland. [Noble, William Stafford] Univ Washington, Dept Comp Sci & Engn, Seattle, WA 98195 USA. [Aebersold, Ruedi] Univ Zurich, Fac Sci, Zurich, Switzerland. RP MacCoss, MJ (reprint author), Univ Washington, 3720 15th Ave NE Box 355065,Foege S113, Seattle, WA 98195 USA. EM maccoss@uw.edu RI Smith, Richard/J-3664-2012; OI Smith, Richard/0000-0002-2381-2349; Kall, Lukas/0000-0001-5689-9797; Payne, Samuel/0000-0002-8351-1994 FU National Institutes of Health [R01 GM103551, R01 GM096306, P41 GM103533, R21 CA192983, F31 AG037265]; US Department of Energy; European Research Council [ERC-2008-AdG 233226] FX This work was supported by the National Institutes of Health Grants R01 GM103551, R01 GM096306, P41 GM103533, R21 CA192983, and F31 AG037265, an Early Career Award from the US Department of Energy (to S.H.P.) and the European Research Council (Grant# ERC-2008-AdG 233226). NR 55 TC 13 Z9 13 U1 3 U2 26 PU AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA SN 1535-9476 EI 1535-9484 J9 MOL CELL PROTEOMICS JI Mol. Cell. Proteomics PD SEP PY 2015 VL 14 IS 9 BP 2301 EP 2307 DI 10.1074/mcp.O114.047035 PG 7 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA CQ7YO UT WOS:000360823000001 PM 26217018 ER PT J AU Wiesner, MP Lin, H Soares-Santos, M AF Wiesner, Matthew P. Lin, Huan Soares-Santos, Marcelle TI Mass calibration of galaxy clusters at redshift 0.1-1.0 using weak lensing in the Sloan Digital Sky Survey Stripe 82 co-add SO MONTHLY NOTICES OF THE ROYAL ASTRONOMICAL SOCIETY LA English DT Article DE gravitational lensing: weak; surveys; galaxies: clusters: general ID COSMOLOGICAL CONSTRAINTS; MAXBCG; CATALOG; FINDER; LUMINOSITY; PROFILES AB We present galaxy cluster mass-richness relations found in the Sloan Digital Sky Survey Stripe 82 co-add using clusters found using a Voronoi tessellation cluster finder. These relations were found using stacked weak lensing shear observed in a large sample of galaxy clusters. These mass-richness relations are presented for four redshift bins, 0.1 < z <= 0.4, 0.4 < z <= 0.7, 0.7 < z <= 1.0 and 0.1 < z <= 1.0. We describe the sample of galaxy clusters and explain how these clusters were found using a Voronoi tessellation cluster finder. We fit a Navarro-Frenk-White profile to the stacked weak lensing shear signal in redshift and richness bins in order to measure virial mass (M-200). We describe several effects that can bias weak lensing measurements, including photometric redshift bias, the effect of the central BCG, halo miscentering, photometric redshift uncertainty and foreground galaxy contamination. We present mass-richness relations using richness measure N-VT with each of these effects considered separately as well as considered altogether. We also examine redshift evolution of the mass-richness relation. As a result, we present measurements of the mass coefficient (M-200 vertical bar 20) and the power-law slope (alpha) for power-law fits to the mass and richness values in each of the redshift bins. We find values of the mass coefficient of 8.49 +/- 0.526, 14.1 +/- 1.78, 30.2 +/- 8.74 and 9.23 +/- 0.525 x 10(13) h(-1) M-circle dot for each of the four redshift bins, respectively. We find values of the power-law slope of 0.905 +/- 0.0585, 0.948 +/- 0.100, 1.33 +/- 0.260 and 0.883 +/- 0.0500, respectively. C1 [Wiesner, Matthew P.] Purdue Univ, Dept Phys & Astron, W Lafayette, IN 47907 USA. [Lin, Huan; Soares-Santos, Marcelle] Fermilab Natl Accelerator Lab, Fermilab Ctr Particle Astrophys, Batavia, IL 60510 USA. RP Wiesner, MP (reprint author), Purdue Univ, Dept Phys & Astron, W Lafayette, IN 47907 USA. EM matthewwiesner@aol.com FU Alfred P. Sloan Foundation; National Science Foundation; US Department of Energy; National Aeronautics and Space Administration; Japanese Monbukagakusho; Max Planck Society; Higher Education Funding Council for England; American Museum of Natural History; Astrophysical Institute Potsdam; University of Basel; University of Cambridge; Case Western Reserve University; University of Chicago; Drexel University; Fermilab; Institute for Advanced Study; Japan Participation Group; Johns Hopkins University; Joint Institute for Nuclear Astrophysics; Kavli Institute for Particle Astrophysics and Cosmology; Korean Scientist Group; Chinese Academy of Sciences (LAMOST); Los Alamos National Laboratory; Max-Planck Institute for Astronomy (MPIA); Max-Planck-Institute for Astrophysics (MPA); New Mexico State University; Ohio State University; University of Pittsburgh; University of Portsmouth; Princeton University; United States Naval Observatory; University of Washington; United States Department of Energy [DE-AC02-07CH11359] FX Funding for the SDSS and SDSS-II has been provided by the Alfred P. Sloan Foundation, the participating institutions, the National Science Foundation, the US Department of Energy, the National Aeronautics and Space Administration, the Japanese Monbukagakusho, the Max Planck Society, and the Higher Education Funding Council for England. The SDSS website is http://www.sdss.org/.; The SDSS is managed by the Astrophysical Research Consortium for the participating institutions. The participating institutions are the American Museum of Natural History, Astrophysical Institute Potsdam, University of Basel, University of Cambridge, Case Western Reserve University, University of Chicago, Drexel University, Fermilab, the Institute for Advanced Study, the Japan Participation Group, Johns Hopkins University, the Joint Institute for Nuclear Astrophysics, the Kavli Institute for Particle Astrophysics and Cosmology, the Korean Scientist Group, the Chinese Academy of Sciences (LAMOST), Los Alamos National Laboratory, the Max-Planck Institute for Astronomy (MPIA), the Max-Planck-Institute for Astrophysics (MPA), New Mexico State University, Ohio State University, University of Pittsburgh, University of Portsmouth, Princeton University, the United States Naval Observatory and the University of Washington.; Fermilab is operated by Fermi Research Alliance, LLC under contract no. DE-AC02-07CH11359 with the United States Department of Energy. We are grateful for the comments and suggestions of the anonymous referee. NR 36 TC 2 Z9 2 U1 1 U2 1 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0035-8711 EI 1365-2966 J9 MON NOT R ASTRON SOC JI Mon. Not. Roy. Astron. Soc. PD SEP 1 PY 2015 VL 452 IS 1 BP 701 EP 714 DI 10.1093/mnras/stv1332 PG 14 WC Astronomy & Astrophysics SC Astronomy & Astrophysics GA CQ8IP UT WOS:000360851100051 ER PT J AU Nan, CW Jia, QX AF Nan, Ce-Wen Jia, Quanxi TI Obtaining ultimate functionalities in nanocomposites: Design, control, and fabrication SO MRS BULLETIN LA English DT Article ID COMPOSITES AB Emergent behavior can be achieved in composites by interfacing different materials at the nano-or mesoscales. Integrating different materials on a single platform or forming composite provides a new design paradigm to yield enhanced or novel functionalities that cannot be obtained in individual constituents. Nanocomposites, in particular, have been model systems for enhancing interface effects on physical properties because they provide reduced dimensionality or enlarged interfacial areas. To fabricate technologically relevant multifunctional materials, one needs to understand and control the interactions in different materials by manipulating interfaces at the nano-or mesoscales. This issue of MRS Bulletin focuses on nanocomposites, with an emphasis on approaches to the design and control of the functionalities of composite materials through controlled synthesis and advanced characterization in concert with simulation and modeling. C1 [Nan, Ce-Wen] Tsinghua Univ, State Key Lab New Ceram & Fine Proc, Beijing, Peoples R China. [Nan, Ce-Wen] Tsinghua Univ, Sch Mat Sci & Engn, Beijing, Peoples R China. [Jia, Quanxi] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA. RP Nan, CW (reprint author), Tsinghua Univ, State Key Lab New Ceram & Fine Proc, Beijing, Peoples R China. EM cwnan@tsinghua.edu.cn; qxjia@lanl.gov FU NSF of China [51221291]; Laboratory Directed Research and Development Program; Center for Integrated Nanotechnologies FX The work at Tsinghua University was supported by the NSF of China (Grant No. 51221291). The work at Los Alamos was supported by the Laboratory Directed Research and Development Program and the Center for Integrated Nanotechnologies, an Office of Science User Facility operated by the U.S. Department of Science. NR 13 TC 7 Z9 7 U1 4 U2 20 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0883-7694 EI 1938-1425 J9 MRS BULL JI MRS Bull. PD SEP PY 2015 VL 40 IS 9 BP 719 EP 723 DI 10.1557/mrs.2015.196 PG 5 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA CR0TF UT WOS:000361035400001 ER PT J AU Firestone, MA Hayden, SC Huber, DL AF Firestone, Millicent A. Hayden, Steven C. Huber, Dale L. TI Greater than the sum: Synergy and emergent properties in nanoparticle-polymer composites SO MRS BULLETIN LA English DT Article ID LAYERED SILICATE NANOCOMPOSITES; SOLAR-CELLS; INORGANIC NANOPARTICLES; SILVER NANOPARTICLES; METAL NANOPARTICLES; HETEROGENEOUS CATALYSIS; GRAFTED NANOPARTICLES; MECHANICAL-PROPERTIES; FUNCTIONAL MATERIALS; OXIDE NANOPARTICLES AB The ongoing pursuit of multifunctional soft materials that can impact a wide range of technological challenges, ranging from information processing to energy storage and transducing devices, has resulted in the development of hybrid materials composed of nanoparticles (NPs) dispersed in polymers. Beyond the simple preparation of composites that have the additive value of the individual components, this review discusses recent work and trends in composites that exhibit novel synergistic or emergent properties arising from combining the components. In particular, we highlight recent examples of composites in which NP assembly within polymers leads to enhancement or changes of the NP properties and how introducing NPs into a polymer can cause significant changes in the polymer's intrinsic properties. C1 [Firestone, Millicent A.; Hayden, Steven C.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. [Huber, Dale L.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Livermore, CA 94550 USA. RP Firestone, MA (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. EM firestone@lanl.gov; scchayden@gmail.com; dale.huber@sandia.gov RI Huber, Dale/A-6006-2008 OI Huber, Dale/0000-0001-6872-8469 FU US Department of Energy, Center for Integrated Nanotechnologies, at Los Alamos National Laboratory [DE-AC52-06NA25396]; US Department of Energy, Center for Integrated Nanotechnologies, at Sandia National Laboratory; Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX M.A.F. and S.C.H. acknowledge support from the US Department of Energy, Center for Integrated Nanotechnologies, at Los Alamos National Laboratory (Contract DE-AC52-06NA25396). D.L.H. acknowledges support from the US Department of Energy, Center for Integrated Nanotechnologies, at Sandia National Laboratory. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under Contract DE-AC04-94AL85000. NR 104 TC 7 Z9 7 U1 8 U2 40 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0883-7694 EI 1938-1425 J9 MRS BULL JI MRS Bull. PD SEP PY 2015 VL 40 IS 9 BP 760 EP 767 DI 10.1557/mrs.2015.202 PG 8 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA CR0TF UT WOS:000361035400005 ER PT J AU Hollingsworth, JA Htoon, H Piryatinski, A Gotzinger, S Sandoghdar, V AF Hollingsworth, Jennifer A. Htoon, Han Piryatinski, Andrei Goetzinger, Stephan Sandoghdar, Vahid TI When excitons and plasmons meet: Emerging function through synthesis and assembly SO MRS BULLETIN LA English DT Article ID BINARY NANOCRYSTAL SUPERLATTICES; QUANTUM-DOT ASSEMBLIES; SINGLE-PHOTON EMISSION; NANOPARTICLE ASSEMBLIES; GOLD NANOPARTICLES; STRUCTURAL-CHARACTERIZATION; FLUORESCENCE PROPERTIES; METAL NANOPARTICLES; THERMAL-STABILITY; SILVER NANOWIRE AB To meet the challenge of precise nanoscale arrangement of emitter and plasmonic nanoantenna, synthesis and assembly methods continue to evolve in accuracy and reproducibility. This article reviews some of the many strategies being developed for "soft" chemical approaches to precision integration and assembly. We also discuss investigations of the Purcell effect, emission directionality control, and near-unity collection efficiency of photons, emitter emitter coupling, and higher-order emission processes that have been most deeply explored using individual-emitter- (or several-emitter-) nanoantenna pairs fabricated using traditional lithographic methods or dynamically and controllably manipulated using scanning probe methods. Importantly, these results along with theoretical analyses inspire and motivate continued advancements in large-scale synthesis and assembly. We emphasize assembly approaches that have been used to create nanosemiconductor-nanometal hybrids and, in particular, those that have afforded specific plasmonic effects on excitonic properties. We also review direct-synthesis and chemical-linker strategies to creating discrete, though less spatially extended, semiconductor-metal interactions. C1 [Hollingsworth, Jennifer A.; Htoon, Han] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. [Piryatinski, Andrei] Los Alamos Natl Lab, Div Theoret, Phys Condensed Matter & Complex Syst, Los Alamos, NM 87545 USA. [Goetzinger, Stephan] Univ Erlangen Nurnberg, Dept Phys, Erlangen, Germany. [Goetzinger, Stephan; Sandoghdar, Vahid] Max Planck Inst Sci Light, Munich, Germany. [Sandoghdar, Vahid] Univ Erlangen Nurnberg, Erlangen, Germany. RP Hollingsworth, JA (reprint author), Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. EM jenn@lanl.gov; htoon@lanl.gov; apiryat@lanl.gov; goetzinger@mpl.mpg.de; vahid.sandoghdar@mpl.mpg.de RI Piryatinski, Andrei/B-5543-2009; Goetzinger, Stephan/C-7396-2013; OI Htoon, Han/0000-0003-3696-2896 NR 126 TC 4 Z9 4 U1 9 U2 40 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0883-7694 EI 1938-1425 J9 MRS BULL JI MRS Bull. PD SEP PY 2015 VL 40 IS 9 BP 768 EP 776 DI 10.1557/mrs.2015.200 PG 9 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA CR0TF UT WOS:000361035400006 ER PT J AU Diao, S Hong, GS Antaris, AL Blackburn, JL Cheng, K Cheng, Z Dai, HJ AF Diao, Shuo Hong, Guosong Antaris, Alexander L. Blackburn, Jeffrey L. Cheng, Kai Cheng, Zhen Dai, Hongjie TI Biological imaging without autofluorescence in the second near-infrared region SO NANO RESEARCH LA English DT Article DE fluorescence imaging; second near-infrared; nanotechnology; autofluorescence ID WALLED CARBON NANOTUBES; IN-VIVO; QUANTUM DOTS; OPTICAL-PROPERTIES; FLUORESCENCE; REDUCTION; TISSUE; WINDOW; MICROSCOPY; EMISSION AB Fluorescence imaging is capable of acquiring anatomical and functional information with high spatial and temporal resolution. This imaging technique has been indispensable in biological research and disease detection/diagnosis. Imaging in the visible and to a lesser degree, in the near-infrared (NIR) regions below 900 nm, suffers from autofluorescence arising from endogenous fluorescent molecules in biological tissues. This autofluorescence interferes with fluorescent molecules of interest, causing a high background and low detection sensitivity. Here, we report that fluorescence imaging in the 1,500-1,700-nm region (termed "NIR-IIb") under 808-nm excitation results in nearly zero tissue autofluorescence, allowing for background-free imaging of fluorescent species in otherwise notoriously autofluorescent biological tissues, including liver. Imaging of the intrinsic fluorescence of individual fluorophores, such as a single carbon nanotube, can be readily achieved with high sensitivity and without autofluorescence background in mouse liver within the 1,500-1,700-nm wavelength region. C1 [Diao, Shuo; Hong, Guosong; Antaris, Alexander L.; Dai, Hongjie] Stanford Univ, Dept Chem, Stanford, CA 94305 USA. [Blackburn, Jeffrey L.] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA. [Cheng, Kai; Cheng, Zhen] Stanford Univ, MIPS, Stanford, CA 94305 USA. [Cheng, Kai; Cheng, Zhen] Stanford Univ, Dept Radiol, Stanford, CA 94305 USA. RP Dai, HJ (reprint author), Stanford Univ, Dept Chem, Stanford, CA 94305 USA. EM hdai@stanford.edu RI Cheng, Zhen/K-2843-2012 FU Solar Photochemistry Program of the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences [DE-AC36-08GO28308] FX Jeffrey L. Blackburn graciously acknowledges support from the Solar Photochemistry Program of the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences, under Contract No. DE-AC36-08GO28308 to NREL. NR 36 TC 12 Z9 12 U1 23 U2 89 PU TSINGHUA UNIV PRESS PI BEIJING PA TSINGHUA UNIV, RM A703, XUEYAN BLDG, BEIJING, 10084, PEOPLES R CHINA SN 1998-0124 EI 1998-0000 J9 NANO RES JI Nano Res. PD SEP PY 2015 VL 8 IS 9 BP 3027 EP 3034 DI 10.1007/s12274-015-0808-9 PG 8 WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science, Multidisciplinary; Physics, Applied SC Chemistry; Science & Technology - Other Topics; Materials Science; Physics GA CR1BF UT WOS:000361057000025 ER PT J AU Harutyunyan, H Martinson, ABF Rosenmann, D Khorashad, LK Besteiro, LV Govorov, AO Wiederrecht, GP AF Harutyunyan, Hayk Martinson, Alex B. F. Rosenmann, Daniel Khorashad, Larousse Khosravi Besteiro, Lucas V. Govorov, Alexander O. Wiederrecht, Gary P. TI Anomalous ultrafast dynamics of hot plasmonic electrons in nanostructures with hot spots SO NATURE NANOTECHNOLOGY LA English DT Article ID METAL NANOCRYSTALS; GOLD NANOPARTICLE; OPTICAL ANTENNAS; NANOANTENNAS; ENHANCEMENT; GENERATION; CARRIERS AB The interaction of light and matter in metallic nanosystems is mediated by the collective oscillation of surface electrons, called plasmons(1). After excitation, plasmons are absorbed by the metal electrons through inter- and intraband transitions, creating a highly non-thermal distribution of electrons(2-4). The electron population then decays through electron-electron interactions, creating a hot electron distribution within a few hundred femtoseconds, followed by a further relaxation via electron-phonon scattering on the timescale of a few pico-seconds(5-8). In the spectral domain, hot plasmonic electrons induce changes to the plasmonic resonance of the nanostructure by modifying the dielectric constant of the metal(5,9). Here, we report on the observation of anomalously strong changes to the ultrafast temporal and spectral responses of these excited hot plasmonic electrons in hybrid metal/oxide nanostructures as a result of varying the geometry and composition of the nanostructure and the excitation wavelength. In particular, we show a large ultrafast, pulsewidth-limited contribution to the excited electron decay signal in hybrid nanostructures containing hot spots. The intensity of this contribution correlates with the efficiency of the generation of highly excited surface electrons. Using theoretical models, we attribute this effect to the generation of hot plasmonic electrons from hot spots. We then develop general principles to enhance the generation of energetic electrons through specifically designed plasmonic nanostructures that could be used in applications where hot electron generation is beneficial, such as in solar photocatalysis, photodetectors and nonlinear devices(10-19). C1 [Harutyunyan, Hayk; Rosenmann, Daniel; Wiederrecht, Gary P.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Harutyunyan, Hayk] Emory Univ, Dept Phys, Atlanta, GA 30322 USA. [Martinson, Alex B. F.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Khorashad, Larousse Khosravi; Besteiro, Lucas V.; Govorov, Alexander O.] Ohio Univ, Dept Phys & Astron, Athens, OH 45701 USA. RP Harutyunyan, H (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM hayk.harutyunyan@emory.edu; govorov@helios.phy.ohiou.edu; wiederrecht@anl.gov FU Center for Nanoscale Materials, a US Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CH11357]; Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center - US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0001059]; Volkswagen Foundation; US Army Research Office [W911NF-12-1-0407] FX This work was performed, in part, at the Center for Nanoscale Materials, a US Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under contract no. DE-AC02-06CH11357. Work by A.B.F.M. was supported by the Argonne-Northwestern Solar Energy Research (ANSER) Center, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under award no. DE-SC0001059. A.O.G. and L.K.K. acknowledge support from the Volkswagen Foundation and the US Army Research Office (W911NF-12-1-0407). The authors thank L. Ocola and R. Divan for their invaluable help with fabrication instruments and processes. NR 31 TC 36 Z9 36 U1 25 U2 136 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 SEP PY 2015 VL 10 IS 9 BP 770 EP + DI 10.1038/NNANO.2015.165 PG 6 WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary SC Science & Technology - Other Topics; Materials Science GA CQ9JY UT WOS:000360932000012 PM 26237345 ER PT J AU Olf, R Fang, F Marti, GE MacRae, A Stamper-Kurn, DM AF Olf, Ryan Fang, Fang Marti, G. Edward MacRae, Andrew Stamper-Kurn, Dan M. TI Thermometry and cooling of a Bose gas to 0.02 times the condensation temperature SO NATURE PHYSICS LA English DT Article ID ULTRACOLD ATOMS; FERMI GAS; MOTT INSULATOR; QUANTUM GASES; TRANSITION; SUPERFLUID; THERMODYNAMICS AB Trapped quantum gases can be cooled to impressively low temperatures(1,2), but it is unclear whether their entropy is low enough to realize phenomena such as d-wave superconductivity and magnetic ordering(3). Estimated critical entropies per particle for quantum magnetic ordering are similar to 0.3k(B) and similar to 0.03k(B) for bosons in three-and two-dimensional lattices, respectively(4), with similar values for Neel ordering of lattice-trapped Fermi gases(5). Here we report reliable single-shot temperature measurements of a degenerate Rb gas by imaging the momentum distribution of thermalized magnons, which are spin excitations of the atomic gas. We record average temperatures fifty times lower than the Bose-Einstein condensation temperature, indicating an entropy per particle of similar to 0.001k(B) at equilibrium, nearly two orders of magnitude lower than the previous best in a dilute atomic gas(2,6) and well below the critical entropy for antiferromagnetic ordering of a Bose-Hubbard system. The magnons can reduce the temperature of the system by absorbing energy during thermalization and by enhancing evaporative cooling, allowing the production of low-entropy gases in deep traps. C1 [Olf, Ryan; Fang, Fang; Marti, G. Edward; MacRae, Andrew; Stamper-Kurn, Dan M.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Stamper-Kurn, Dan M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Olf, R (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM ryan@efrus.com FU NASA; AFOSR through the MURI program; Fannie and John Hertz Foundation FX We thank H. Kadau and E. Copenhaver for assistance improving the experimental apparatus. We acknowledge the primary research support from NASA and the AFOSR through the MURI program, and also secondary support for personnel through the NSF. G.E.M. acknowledges support from the Fannie and John Hertz Foundation. NR 28 TC 10 Z9 10 U1 3 U2 10 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 SEP PY 2015 VL 11 IS 9 BP 720 EP + DI 10.1038/NPHYS3408 PG 6 WC Physics, Multidisciplinary SC Physics GA CQ6IY UT WOS:000360709200011 ER PT J AU Yang, LX Liu, ZK Sun, Y Peng, H Yang, HF Zhang, T Zhou, B Zhang, Y Guo, YF Rahn, M Prabhakaran, D Hussain, Z Mo, SK Felser, C Yan, B Chen, YL AF Yang, L. X. Liu, Z. K. Sun, Y. Peng, H. Yang, H. F. Zhang, T. Zhou, B. Zhang, Y. Guo, Y. F. Rahn, M. Prabhakaran, D. Hussain, Z. Mo, S. -K. Felser, C. Yan, B. Chen, Y. L. TI Weyl semimetal phase in the non-centrosymmetric compound TaAs SO NATURE PHYSICS LA English DT Article ID TOPOLOGICAL DIRAC SEMIMETAL; SURFACE FERMI ARCS; ULTRAHIGH MOBILITY; INSULATORS; CD3AS2; MAGNETORESISTANCE; DISCOVERY AB Three-dimensional (3D) topological Weyl semimetals (TWSs) represent a state of quantum matter with unusual electronic structures that resemble both a '3D graphene' and a topological insulator. Their electronic structure displays pairs of Weyl points (through which the electronic bands disperse linearly along all three momentum directions) connected by topological surface states, forming a unique arc-like Fermi surface (FS). Each Weyl point is chiral and contains half the degrees of freedom of a Dirac point, and can be viewed as a magnetic monopole in momentum space. By performing angle-resolved photoemission spectroscopy on the non-centrosymmetric compound TaAs, here we report its complete band structure, including the unique Fermi-arc FS and linear bulk band dispersion across the Weyl points, in agreement with the theoretical calculations1,2. This discovery not only confirms TaAs as a 3DTWS, but also provides an ideal platform for realizing exotic physical phenomena (for example, negative magnetoresistance, chiral magnetic effects and the quantum anomalous Hall effect) which may also lead to novel future applications. C1 [Yang, L. X.; Zhang, T.; Chen, Y. L.] Tsinghua Univ, Collaborat Innovat Ctr Quantum Matter, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China. [Yang, L. X.; Zhang, T.; Chen, Y. L.] Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China. [Yang, L. X.; Peng, H.; Yang, H. F.; Zhang, T.; Zhou, B.; Guo, Y. F.; Rahn, M.; Prabhakaran, D.; Chen, Y. L.] Univ Oxford, Dept Phys, Oxford OX1 3PU, England. [Yang, L. X.; Zhou, B.; Zhang, Y.; Hussain, Z.; Mo, S. -K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Liu, Z. K.; Chen, Y. L.] Diamond Light Source, Didcot OX11 0QX, Oxon, England. [Liu, Z. K.; Yan, B.; Chen, Y. L.] ShanghaiTech Univ, Sch Phys Sci & Technol, Shanghai 200031, Peoples R China. [Sun, Y.; Felser, C.; Yan, B.] Max Planck Inst Chem Phys Solids, D-01187 Dresden, Germany. [Yang, H. F.] Chinese Acad Sci, SIMIT, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China. RP Chen, YL (reprint author), Tsinghua Univ, Collaborat Innovat Ctr Quantum Matter, State Key Lab Low Dimens Quantum Phys, Beijing 100084, Peoples R China. EM yulin.chen@physics.ox.ac.uk RI Mo, Sung-Kwan/F-3489-2013; Zhang, Yi/J-9025-2013; Yang, lexian /G-1123-2016; Yanfeng, Guo/C-5704-2012; Felser, Claudia/A-5779-2009; Rahn, Marein/R-7616-2016 OI Mo, Sung-Kwan/0000-0003-0711-8514; Zhang, Yi/0000-0003-1204-8717; Felser, Claudia/0000-0002-8200-2063; Rahn, Marein/0000-0001-7403-8288 FU EPSRC (UK) [EP/K04074X/1]; DARPA (US) MESO project [N66001-11-1-4105]; Department of Energy, Office of Basic Energy Science [DE-AC02-05CH11231] FX Y.L.C. acknowledges the support from the EPSRC (UK) grant EP/K04074X/1 and a DARPA (US) MESO project (no. N66001-11-1-4105). The Advanced Light Source is operated by the Department of Energy, Office of Basic Energy Science (contract DE-AC02-05CH11231). NR 32 TC 158 Z9 159 U1 34 U2 170 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 SEP PY 2015 VL 11 IS 9 BP 728 EP + DI 10.1038/NPHYS3425 PG 6 WC Physics, Multidisciplinary SC Physics GA CQ6IY UT WOS:000360709200014 ER PT J AU Xu, SY Alidoust, N Belopolski, I Yuan, ZJ Bian, G Chang, TR Zheng, H Strocov, VN Sanchez, DS Chang, GQ Zhang, CL Mou, DX Wu, Y Huang, LN Lee, CC Huang, SM Wang, BK Bansil, A Jeng, HT Neupert, T Kaminski, A Lin, H Jia, S Hasan, MZ AF Xu, Su-Yang Alidoust, Nasser Belopolski, Ilya Yuan, Zhujun Bian, Guang Chang, Tay-Rong Zheng, Hao Strocov, Vladimir N. Sanchez, Daniel S. Chang, Guoqing Zhang, Chenglong Mou, Daixiang Wu, Yun Huang, Lunan Lee, Chi-Cheng Huang, Shin-Ming Wang, BaoKai Bansil, Arun Jeng, Horng-Tay Neupert, Titus Kaminski, Adam Lin, Hsin Jia, Shuang Hasan, M. Zahid TI Discovery of a Weyl fermion state with Fermi arcs in niobium arsenide SO NATURE PHYSICS LA English DT Article ID PHASE-TRANSITION; INSULATOR; SEMIMETAL; CRYSTAL; MATTER; NBAS AB Three types of fermions play a fundamental role in our understanding of nature: Dirac, Majorana and Weyl. Whereas Dirac fermions have been known for decades, the latter two have not been observed as any fundamental particle in high-energy physics, and have emerged as a much-sought-out treasure in condensed matter physics. A Weyl semimetal is a novel crystal whose low-energy electronic excitations behave as Weyl fermions. It has received worldwide interest and is believed to open the next era of condensed matter physics after graphene and three-dimensional topological insulators. However, experimental research has been held back because Weyl semimetals are extremely rare in nature. Here, we present the experimental discovery of the Weyl semimetal state in an inversion-symmetry-breaking single-crystalline solid, niobium arsenide (NbAs). Utilizing the combination of soft X-ray and ultraviolet photoemission spectroscopy, we systematically study both the surface and bulk electronic structure of NbAs. We experimentally observe both the Weyl cones in the bulk and the Fermi arcs on the surface of this system. Our ARPES data, in agreement with our theoretical band structure calculations, identify the Weyl semimetal state in NbAs, which provides a real platform to test the potential of Weyltronics. C1 [Xu, Su-Yang; Alidoust, Nasser; Belopolski, Ilya; Bian, Guang; Chang, Tay-Rong; Zheng, Hao; Sanchez, Daniel S.; Hasan, M. Zahid] Princeton Univ, Dept Phys, Lab Topol Quantum Matter & Spect B7, Princeton, NJ 08544 USA. [Xu, Su-Yang; Alidoust, Nasser; Belopolski, Ilya; Hasan, M. Zahid] Princeton Univ, Princeton Inst Sci & Technol Mat, Princeton Ctr Complex Mat, Princeton, NJ 08544 USA. [Yuan, Zhujun; Zhang, Chenglong; Jia, Shuang] Peking Univ, Sch Phys, Int Ctr Quantum Mat, Beijing 100871, Peoples R China. [Chang, Tay-Rong; Jeng, Horng-Tay] Natl Tsing Hua Univ, Dept Phys, Hsinchu 30013, Taiwan. [Strocov, Vladimir N.] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland. [Chang, Guoqing; Lee, Chi-Cheng; Huang, Shin-Ming; Wang, BaoKai; Lin, Hsin] Natl Univ Singapore, Ctr Adv Mat 2D, Singapore 117546, Singapore. [Chang, Guoqing; Lee, Chi-Cheng; Huang, Shin-Ming; Wang, BaoKai; Lin, Hsin] Natl Univ Singapore, Graphene Res Ctr, Singapore 117546, Singapore. [Chang, Guoqing; Lee, Chi-Cheng; Huang, Shin-Ming; Wang, BaoKai; Lin, Hsin] Natl Univ Singapore, Dept Phys, Singapore 117542, Singapore. [Mou, Daixiang; Wu, Yun; Huang, Lunan; Kaminski, Adam] US DOE, Ames Lab, Div Mat Sci & Engn, Ames, IA 50011 USA. [Mou, Daixiang; Wu, Yun; Huang, Lunan; Kaminski, Adam] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA. [Wang, BaoKai; Bansil, Arun] Northeastern Univ, Dept Phys, Boston, MA 02115 USA. [Jeng, Horng-Tay] Acad Sinica, Inst Phys, Taipei 11529, Taiwan. [Neupert, Titus] Princeton Univ, Princeton Ctr Theoret Sci, Princeton, NJ 08544 USA. [Jia, Shuang] Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China. RP Hasan, MZ (reprint author), Princeton Univ, Dept Phys, Lab Topol Quantum Matter & Spect B7, Princeton, NJ 08544 USA. EM mzhasan@princeton.edu RI zheng, hao/H-8636-2015; Bian, Guang/C-5182-2016; Lin, Hsin/F-9568-2012; Chang, Tay-Rong/K-3943-2015; Neupert, Titus/K-8733-2012; OI zheng, hao/0000-0002-6495-874X; Bian, Guang/0000-0001-7055-2319; Lin, Hsin/0000-0002-4688-2315; Chang, Tay-Rong/0000-0003-1222-2527; Neupert, Titus/0000-0003-0604-041X; chang, guoqing/0000-0003-1180-3127 FU Gordon and Betty Moore Foundations EPiQS Initiative [GBMF4547]; National Research Foundation, Prime Minister's Office, Singapore under its NRF fellowship (NRF) [NRF-NRFF2013-03]; National Basic Research Program of China [2013CB921901, 2014CB239302]; National Science Council, Taiwan; CEM, an NSF MRSEC [DMR-1420451]; US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering [DE AC02 07CH11358]; US Department of Energy (DOE), Office of Science, Basic Energy Sciences [DE-FG02-07ER46352]; NERSC Supercomputing Center through DOE [DE-AC02-05CH11231]; [DE-FG-02-05ER46200] FX Work at Princeton University and Princeton-led synchrotron-based ARPES measurements were supported by the Gordon and Betty Moore Foundations EPiQS Initiative through Grant GBMF4547 (M.Z.H.). First-principles band structure calculations at National University of Singapore were supported by the National Research Foundation, Prime Minister's Office, Singapore under its NRF fellowship (NRF Award No. NRF-NRFF2013-03). Single-crystal growth was supported by National Basic Research Program of China (Grant Nos. 2013CB921901 and 2014CB239302) and by DE-FG-02-05ER46200. T.-R.C. and H.-T.J. were supported by the National Science Council, Taiwan. H.-T.J. also thanks National Center for High-Performance Computing (NCHC), Computer and Information Network Center National Taiwan University (CINC-NTU), and National Center for Theoretical Sciences (NCTS), Taiwan, for technical support. L.H. is supported by CEM, an NSF MRSEC, under grant DMR-1420451. Experiments at the Ames Laboratory in the Iowa State University were supported by the US Department of Energy, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering under Contract No. DE AC02 07CH11358. The work at Northeastern University was supported by the US Department of Energy (DOE), Office of Science, Basic Energy Sciences grant number DE-FG02-07ER46352, and benefited from Northeastern University's Advanced Scientific Computation Center (ASCC) and the NERSC Supercomputing Center through DOE grant number DE-AC02-05CH11231. We gratefully thank S.-k. Mo, J. Denlinger, A. V. Fedorov, M. Hashimoto, M. Hoesch and T. Kim for their beamline assistance at the Advanced Light Source, the Stanford Synchrotron Radiation Lightsource and the Diamond Light Source. We thank D. Huse, I. Klebanov, A. Polyakov, P. Steinhardt, H. Verlinde and A. Vishwanath for discussions. T.-R.C. and H.L. acknowledge visiting scientist support from Princeton University. We also thank C.-H. Hsu for technical assistance in the theoretical calculations. NR 33 TC 182 Z9 182 U1 32 U2 140 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 SEP PY 2015 VL 11 IS 9 BP 748 EP + DI 10.1038/NPHYS3437 PG 8 WC Physics, Multidisciplinary SC Physics GA CQ6IY UT WOS:000360709200019 ER PT J AU Kearney, SP Danehy, PM AF Kearney, Sean P. Danehy, Paul M. TI Pressure measurements using hybrid femtosecond/picosecond rotational coherent anti-Stokes Raman scattering SO OPTICS LETTERS LA English DT Article ID LASER-INDUCED FLUORESCENCE; GAS-PHASE THERMOMETRY; RAYLEIGH-SCATTERING; CARS MEASUREMENTS; SPECTROSCOPY; TEMPERATURE; LINEWIDTHS; VELOCITY; SHOT AB We investigate the feasibility of gas-phase pressure measurements using fs/ps rotational CARS. Femtosecond pump and Stokes pulses impulsively prepare a rotational Raman coherence, which is probed by a high-energy 5-ps pulse introduced at a time delay from the Raman preparation. These ultrafast laser pulses are shorter than collisional-dephasing time scales, enabling a new hybrid time- and frequency-domain detection scheme for pressure. Single-laser-shot rotational CARS spectra were recorded from N-2 contained in a room-temperature gas cell for pressures from 0.4 to 3 atm and probe delays ranging from 16 to 298 ps. Sensitivity of the accuracy and precision of the pressure data to probe delay was investigated. The technique exhibits superior precision and comparable accuracy to previous laser-diagnostic pressure measurements. C1 [Kearney, Sean P.] Sandia Natl Labs, Engn Sci Ctr, Albuquerque, NM 87185 USA. [Danehy, Paul M.] NASA Langley Res Ctr, Hampton, VA 23681 USA. RP Kearney, SP (reprint author), Sandia Natl Labs, Engn Sci Ctr, POB 5800, Albuquerque, NM 87185 USA. EM spkearn@sandia.gov FU NASA Langley Research Center's Internal Research and Development (IRAD) Program; U.S. Department of Energy (DOE) [DE-AC04-94AL85000]; Sandia National Laboratories FX NASA Langley Research Center's Internal Research and Development (IRAD) Program; U.S. Department of Energy (DOE) (DE-AC04-94AL85000); Sandia National Laboratories. NR 17 TC 0 Z9 0 U1 2 U2 16 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 SEP 1 PY 2015 VL 40 IS 17 BP 4082 EP 4085 DI 10.1364/OL.40.004082 PG 4 WC Optics SC Optics GA CQ7UM UT WOS:000360810200041 PM 26368717 ER PT J AU Voiniciuc, C Schmidt, MHW Berger, A Yang, B Ebert, B Scheller, HV North, HM Usadel, B Gunl, M AF Voiniciuc, Catalin Schmidt, Maximilian Heinrich-Wilhelm Berger, Adeline Yang, Bo Ebert, Berit Scheller, Henrik V. North, Helen M. Usadel, Bjoern Guenl, Markus TI MUCILAGE-RELATED10 Produces Galactoglucomannan That Maintains Pectin and Cellulose Architecture in Arabidopsis Seed Mucilage SO PLANT PHYSIOLOGY LA English DT Article ID PLANT-CELL WALL; COAT EPIDERMAL-CELLS; LOCALIZED MULTIPROTEIN COMPLEXES; SYNTHASE-LIKE GENES; MANNAN POLYSACCHARIDES; FUNCTIONAL GENOMICS; ADHERENT MUCILAGE; FAMILY-MEMBERS; MARKER SET; IN-VITRO AB Plants invest a lot of their resources into the production of an extracellular matrix built of polysaccharides. While the composition of the cell wall is relatively well characterized, the functions of the individual polymers and the enzymes that catalyze their biosynthesis remain poorly understood. We exploited the Arabidopsis (Arabidopsis thaliana) seed coat epidermis (SCE) to study cell wall synthesis. SCE cells produce mucilage, a specialized secondary wall that is rich in pectin, at a precise stage of development. A coexpression search for MUCILAGE-RELATED (MUCI) genes identified MUCI10 as a key determinant of mucilage properties. MUCI10 is closely related to a fenugreek (Trigonella foenumgraecum) enzyme that has in vitro galactomannan alpha-1,6-galactosyltransferase activity. Our detailed analysis of the muci10 mutants demonstrates that mucilage contains highly branched galactoglucomannan (GGM) rather than unbranched glucomannan. MUCI10 likely decorates glucomannan, synthesized by CELLULOSE SYNTHASE-LIKE A2, with galactose residues in vivo. The degree of galactosylation is essential for the synthesis of the GGM backbone, the structure of cellulose, mucilage density, as well as the adherence of pectin. We propose that GGM scaffolds control mucilage architecture along with cellulosic rays and show that Arabidopsis SCE cells represent an excellent model in which to study the synthesis and function of GGM. Arabidopsis natural varieties with defects similar to muci10 mutants may reveal additional genes involved in GGM synthesis. Since GGM is the most abundant hemicellulose in the secondary walls of gymnosperms, understanding its biosynthesis may facilitate improvements in the production of valuable commodities from softwoods. C1 [Voiniciuc, Catalin; Schmidt, Maximilian Heinrich-Wilhelm; Usadel, Bjoern; Guenl, Markus] Forschungszentrum Julich, Inst Biosci & Geosci Plant Sci, D-52425 Julich, Germany. [Voiniciuc, Catalin; Schmidt, Maximilian Heinrich-Wilhelm; Yang, Bo; Usadel, Bjoern] Rhein Westfal TH Aachen, BioEcon Sci Ctr, Inst Bot & Mol Genet, D-52056 Aachen, Germany. [Berger, Adeline; North, Helen M.] ERL Ctr Natl Rech Sci 3559, Saclay Plant Sci, Inst Natl Rech Agron, F-78026 Versailles, France. [Berger, Adeline; North, Helen M.] ERL Ctr Natl Rech Sci 3559, Saclay Plant Sci, AgroParisTech, Inst Jean Pierre Bourgin,Unite Mixte Rech 1318, F-78026 Versailles, France. [Ebert, Berit; Scheller, Henrik V.] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94702 USA. [Ebert, Berit; Scheller, Henrik V.] Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94702 USA. [Scheller, Henrik V.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. RP Voiniciuc, C (reprint author), Forschungszentrum Julich, Inst Biosci & Geosci Plant Sci, D-52425 Julich, Germany. EM c.voiniciuc@fz-juelich.de RI Ebert, Berit/F-1856-2016; Usadel, Bjorn/E-1932-2011; Scheller, Henrik/A-8106-2008; OI Ebert, Berit/0000-0002-6914-5473; Scheller, Henrik/0000-0002-6702-3560; Yang, Bo/0000-0003-4446-0415; Schmidt, Maximilian Heinrich-Wilhelm/0000-0003-4576-6774; Voiniciuc, Catalin/0000-0001-9105-014X FU Natural Sciences and Engineering Research Council of Canada [PGS-D3]; Saclay Plant Sciences; Ministry of Innovation, Science, and Research of North-Rhine Westphalia (NRW); NRW Strategieprojekt BioSC [313/323-400-00213]; China Scholarship Council [201206760005]; U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research [DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory; U.S. Department of Energy FX This work was supported by the Natural Sciences and Engineering Research Council of Canada (PGS-D3 grant to C.V.); by Saclay Plant Sciences (a travel grant to C.V.); by the Ministry of Innovation, Science, and Research of North-Rhine Westphalia (NRW), within the framework of the NRW Strategieprojekt BioSC (grant no. 313/323-400-00213 to M.H.-W.S. and B.U.); by the China Scholarship Council (grant no. 201206760005 to B.Y.); and by the U.S. Department of Energy, Office of Science, Office of Biological and Environmental Research (through contract DE-AC02-05CH11231 between the Lawrence Berkeley National Laboratory and the U.S. Department of Energy to B.E. and H.V.S.). NR 102 TC 19 Z9 19 U1 3 U2 23 PU AMER SOC PLANT BIOLOGISTS PI ROCKVILLE PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA SN 0032-0889 EI 1532-2548 J9 PLANT PHYSIOL JI Plant Physiol. PD SEP PY 2015 VL 169 IS 1 BP 403 EP + DI 10.1104/pp.15.00851 PG 33 WC Plant Sciences SC Plant Sciences GA CQ9JM UT WOS:000360930600033 PM 26220953 ER PT J AU Liu, Q Chai, J Moche, M Guy, J Lindqvist, Y Shanklin, J AF Liu, Qin Chai, Jin Moche, Martin Guy, Jodie Lindqvist, Ylva Shanklin, John TI Half-of-the-Sites Reactivity of the Castor Delta 9-18:0-Acyl Carrier Protein Desaturase SO PLANT PHYSIOLOGY LA English DT Article ID ESCHERICHIA-COLI; ACP DESATURASE; FATTY-ACIDS; RIBONUCLEOTIDE REDUCTASE; SUBSTRATE-SPECIFICITY; CRYSTAL-STRUCTURE; IN-VIVO; PLANTS; COMPONENT; SEED AB Fatty acid desaturases regulate the unsaturation status of cellular lipids. They comprise two distinct evolutionary lineages, a soluble class found in the plastids of higher plants and an integral membrane class found in plants, yeast (Saccharomyces cerevisiae), animals, and bacteria. Both classes exhibit a dimeric quaternary structure. Here, we test the functional significance of dimeric organization of the soluble castor Delta 9-18:0-acyl carrier protein desaturase, specifically, the hypothesis that the enzyme uses an alternating subunit half-of-the-sites reactivity mechanism whereby substrate binding to one subunit is coordinated with product release from the other subunit. Using a fluorescence resonance energy transfer assay, we demonstrated that dimers stably associate at concentrations typical of desaturase assays. An active site mutant T104K/S202E, designed to occlude the substrate binding cavity, was expressed, purified, and its properties validated by x-ray crystallography, size exclusion chromatography, and activity assay. Heterodimers comprising distinctly tagged wild-type and inactive mutant subunits were purified at 1:1 stoichiometry. Despite having only one-half the number of active sites, purified heterodimers exhibit equivalent activity to wild-type homodimers, consistent with half-of-the-sites reactivity. However, because multiple rounds of turnover were observed, we conclude that substrate binding to one subunit is not required to facilitate product release from the second subunit. The observed half-of-the-sites reactivity could potentially buffer desaturase activity from oxidative inactivation. That soluble desaturases require only one active subunit per dimer for full activity represents a mechanistic difference from the membrane class of desaturases such as the Delta 9-acyl-CoA, Ole1p, from yeast, which requires two catalytically competent subunits for activity. C1 [Liu, Qin; Chai, Jin; Shanklin, John] Brookhaven Natl Lab, Biol Environm & Climate Sci, Upton, NY 11973 USA. [Moche, Martin; Guy, Jodie; Lindqvist, Ylva] Karolinska Inst, Dept Med Biochem & Biophys, Mol Struct Biol, SE-17177 Stockholm, Sweden. RP Shanklin, J (reprint author), Brookhaven Natl Lab, Biol Environm & Climate Sci, Upton, NY 11973 USA. EM shanklin@bnl.gov FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences of the U.S. Department of Energy [DOE KC0304000]; Swedish Research Council. Use of the National Synchrotron Light Source, Brookhaven National Laboratory; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886] FX 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 (grant no. DOE KC0304000) and the Swedish Research Council. 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 (contract no. DE-AC02-98CH10886). NR 47 TC 1 Z9 1 U1 3 U2 12 PU AMER SOC PLANT BIOLOGISTS PI ROCKVILLE PA 15501 MONONA DRIVE, ROCKVILLE, MD 20855 USA SN 0032-0889 EI 1532-2548 J9 PLANT PHYSIOL JI Plant Physiol. PD SEP PY 2015 VL 169 IS 1 BP 432 EP 441 DI 10.1104/pp.15.00622 PG 10 WC Plant Sciences SC Plant Sciences GA CQ9JM UT WOS:000360930600035 PM 26224800 ER PT J AU Riddle, M Macal, CM Conzelmann, G Combs, TE Bauer, D Fields, F AF Riddle, Matthew Macal, Charles M. Conzelmann, Guenter Combs, Todd E. Bauer, Diana Fields, Fletcher TI Global critical materials markets: An agent-based modeling approach SO RESOURCES POLICY LA English DT Article DE Dysprosium; Neodymium; Rare earth; Critical material; Supply chain; Agent-based model ID RARE-EARTH-ELEMENTS; STRATEGIES AB As part of efforts to position the United States as a leader in clean energy technology production, the U. S. Department of Energy (DOE) issued two Critical Materials Strategy reports, which assessed 16 materials on the basis of their importance to clean energy development and their supply risk (DOE, 2010, 2011). To understand the implications for clean energy of disruptions in supplies of critical materials, it is important to understand supply chain dynamics from mining to final product production. As a case study of critical material supply chains, we focus on the supply of two rare earth metals, neodymium (Nd) and dysprosium (Dy), for permanent magnets used in wind turbines, electric vehicles and other applications. We introduce GCMat, a dynamic agent-based model that includes interacting agents at five supply chain stages consisting of mining, metal refining, magnet production, final product production and demand. Agents throughout the supply chain make pricing, production and inventory management decisions. Deposit developers choose which deposits to develop based on market conditions and detailed data on 57 rare earth deposits. Wind turbine and electric vehicle producers choose from a set of possible production technologies that require different amounts of rare earths. We ran the model under a baseline scenario and four alternative scenarios with different demand and production technology inputs. Model results from 2010 to 2013 fit well with historical data. Projections through 2025 show a number of possible future price, demand, and supply trajectories. For each scenario, we highlight reasons for turning points under market conditions, for differences between Nd and Dy markets, and for differences between scenarios. Because GCMat can model causal dynamics and provide fine-grain representation of agents and their decisions, it provides explanations for turning points under market conditions that are not otherwise available from other modeling approaches. Our baseline projections show very different behaviors for Nd and Dy prices. Nd prices continue to drop and remain low even at the end of our simulation period as new capacity comes online and leads to a market in which production capacity outpaces demand. Dy price movements, on the other hand, change directions several times with several key turning points related to inventory behaviors of particular agents in the supply chain and asymmetric supply and demand trends. Scenario analyses show the impact of stronger demand growth for rare earths, and in particular finds that Nd price impacts are significantly delayed as compared to Dy. This is explained by the substantial excess production capacity for Nd in the early simulation years that keeps prices down. Scenarios that explore the impact of reducing the Dy content of magnets show the intricate interdependencies of these two markets as price trends for both rare earths reverse directions - reducing the Dy content of magnets reduces Dy demand, which drives down Dy prices and translates into lower magnet prices. This in turn raises the demand for magnets and therefore the demand for Nd and eventually drives up the Nd price. Published by Elsevier Ltd. C1 [Riddle, Matthew; Conzelmann, Guenter] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA. [Macal, Charles M.; Combs, Todd E.] Argonne Natl Lab, Global Secur Sci Div, Argonne, IL 60439 USA. [Bauer, Diana; Fields, Fletcher] US DOE, Off Energy Policy & Syst Anal, Washington, DC 20585 USA. RP Riddle, M (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 South Cass Ave, Argonne, IL 60439 USA. EM meriddle@anl.gov FU DOE [DE-AC02-06CH11357] FX This work is supported by DOE under Contract number DE-AC02-06CH11357. The data and views expressed in this paper are those of the authors and are not endorsed by the U.S. Department of Energy or the United States government. The sponsor has played an important role in study design, collection of data, model development, results analysis and writing. We would like to thank Matthew Hart and Jennifer Li for their work on data compilation and analysis. We would like to thank several anonymous stakeholders for their review and evaluation of model assumptions and results and for their suggestions for improvements. NR 35 TC 0 Z9 0 U1 4 U2 22 PU ELSEVIER SCI LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND SN 0301-4207 EI 1873-7641 J9 RESOUR POLICY JI Resour. Policy PD SEP PY 2015 VL 45 BP 307 EP 321 DI 10.1016/j.resourpol.2015.01.002 PG 15 WC Environmental Studies SC Environmental Sciences & Ecology GA CQ9QZ UT WOS:000360951300031 ER PT J AU Ranaivoson, FM Liu, Q Martini, F Bergami, F von Daake, S Li, S Lee, D Demeler, B Hendrickson, WA Comoletti, D AF Ranaivoson, Fanomezana M. Liu, Qun Martini, Francesca Bergami, Francesco von Daake, Sventja Li, Sheng Lee, David Demeler, Borries Hendrickson, Wayne A. Comoletti, Davide TI Structural and Mechanistic Insights into the Latrophilin3-FLRT3 Complex that Mediates Glutamatergic Synapse Development SO STRUCTURE LA English DT Article ID LEUCINE-RICH REPEAT; NATIVE BIOLOGICAL MACROMOLECULES; ANOMALOUS DIFFRACTION; OLFACTOMEDIN DOMAIN; ALPHA-LATROTOXIN; BETA-PROPELLER; CELL-ADHESION; PROTEINS; LPHN3; ADHD AB Latrophilins (LPHNs) are adhesion-like G-protein-coupled receptors implicated in attention-deficit/hyperactivity disorder. Recently, LPHN3 was found to regulate excitatory synapse number through trans interactions with fibronectin leucine-rich repeat transmembrane 3 (FLRT3). By isothermal titration calorimetry, we determined that only the olfactomedin (OLF) domain of LPHN3 is necessary for FLRT3 association. By multi-crystal native single-wavelength anomalous diffraction phasing, we determined the crystal structure of the OLF domain. This structure is a five-bladed beta propeller with a Ca2+ ion bound in the central pore, which is capped by a mobile loop that allows the ion to exchange with the solvent. The crystal structure of the OLF/FLRT3 complex shows that LPHN3-OLF in the closed state binds with high affinity to the concave face of FLRT3-LRR with a combination of hydrophobic and charged residues. Our study provides structural and functional insights into the molecular mechanism underlying the contribution of LPHN3/FLRT3 to the development of glutamatergic synapses. C1 [Ranaivoson, Fanomezana M.; Martini, Francesca; Bergami, Francesco; von Daake, Sventja; Comoletti, Davide] Rutgers State Univ, Robert Wood Johnson Med Sch, Child Hlth Inst New Jersey, New Brunswick, NJ 08901 USA. [Ranaivoson, Fanomezana M.; Martini, Francesca; Bergami, Francesco; von Daake, Sventja; Comoletti, Davide] Rutgers State Univ, Robert Wood Johnson Med Sch, Dept Neurosci & Cell Biol, New Brunswick, NJ 08901 USA. [Liu, Qun; Hendrickson, Wayne A.] Brookhaven Natl Lab, NSLSII, New York Struct Biol Ctr, Upton, NY 11973 USA. [Li, Sheng; Lee, David] Univ Calif San Diego, Dept Med, La Jolla, CA 92093 USA. [Demeler, Borries] Univ Texas Hlth Sci Ctr San Antonio, Dept Biochem, San Antonio, TX 78229 USA. [Hendrickson, Wayne A.] Columbia Univ, Dept Biochem & Mol Biophys, New York, NY 10032 USA. [Comoletti, Davide] Rutgers State Univ, Robert Wood Johnson Med Sch, Dept Pediat, New Brunswick, NJ 08901 USA. RP Comoletti, D (reprint author), Rutgers State Univ, Robert Wood Johnson Med Sch, Child Hlth Inst New Jersey, 89 French St, New Brunswick, NJ 08901 USA. EM comoleda@rwjms.rutgers.edu FU NIH [MH092906, R01AI081982, R01GM020501, R01AI101436]; Robert Wood Johnson Foundation [67038, GM107462]; National Science Foundation [NSF-ACI-1339649, TG-MCB070039N]; New York Structural Biology Center at the NSLS of Brookhaven National Laboratory, a DOE facility; NSF; NIH/NIGMS via NSF [DMR-0936384, DMR-1332208]; NIGMS [GM-103485] FX We thank Randy Abramowitz at National Synchrotron Light Source (NSLS) beamlines X4A and X4C and the MacCHESS staff for their assistance in data collection, and the superb support provided by Virgil Schirf (CAUMA) and others of the staff at the Texas Advanced Computing Center at the University of Texas at Austin. This work was supported by NIH grants MH092906 and grant #67038 from the Robert Wood Johnson Foundation to the Child Health Institute of New Jersey to D.C., GM107462 to W.A.H., and NIH R01AI081982, R01GM020501, R01AI101436 to S.L. The development of the UltraScan software is supported by National Science Foundation grant NSF-ACI-1339649 to B.D. Supercomputer time allocations were provided through National Science Foundation grant TG-MCB070039N to B.D. X4 beamlines are supported by the New York Structural Biology Center at the NSLS of Brookhaven National Laboratory, a DOE facility. CHESS is supported by the NSF and NIH/NIGMS via NSF awards DMR-0936384 and DMR-1332208, and the MacCHESS resource is supported by NIGMS award GM-103485. We thank other members of the Comoletti Lab, and especially Ian Hagee for his excellent technical support during protein expression and purification. NR 34 TC 3 Z9 4 U1 0 U2 6 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 0969-2126 EI 1878-4186 J9 STRUCTURE JI Structure PD SEP 1 PY 2015 VL 23 IS 9 BP 1665 EP 1677 DI 10.1016/j.str.2015.06.022 PG 13 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA CR1VJ UT WOS:000361113000012 PM 26235031 ER PT J AU Leibly, DJ Arbing, MA Pashkov, I DeVore, N Waldo, GS Terwilliger, TC Yeates, TO AF Leibly, David J. Arbing, Mark A. Pashkov, Inna DeVore, Natasha Waldo, Geoffrey S. Terwilliger, Thomas C. Yeates, Todd O. TI A Suite of Engineered GFP Molecules for Oligomeric Scaffolding SO STRUCTURE LA English DT Article ID GREEN FLUORESCENT PROTEIN; SPATIAL-ORGANIZATION; CRYSTALLIZATION; RADIATION; ENTROPY; ENZYMES; CARRIER; DAMAGE AB Applications ranging from synthetic biology to protein crystallization could be advanced by facile systems for connecting multiple proteins together in predefined spatial relationships. One approach to this goal is to engineer many distinct assembly forms of a single carrier protein or scaffold, to which other proteins of interest can then be readily attached. In this work we chose GFP as a scaffold and engineered many alternative oligomeric forms, driven by either specific disulfide bond formation or metal ion addition. We generated a wide range of spatial arrangements of GFP subunits from 11 different oligomeric variants, and determined their X-ray structures in a total of 33 distinct crystal forms. Some of the oligomeric GFP variants show geometric polymorphism depending on conditions, while others show considerable geometric rigidity. Potential future applications of this system are discussed. C1 [Leibly, David J.; Yeates, Todd O.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. [Leibly, David J.; Arbing, Mark A.; Pashkov, Inna; Yeates, Todd O.] Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. [DeVore, Natasha; Waldo, Geoffrey S.; Terwilliger, Thomas C.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA. RP Yeates, TO (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA. EM yeates@mbi.ucla.edu RI Terwilliger, Thomas/K-4109-2012; OI Terwilliger, Thomas/0000-0001-6384-0320; Yeates, Todd/0000-0001-5709-9839 FU NIH [P01 GM098177, RR-15301(NCRR)]; Ruth L. Kirschstein National Research Service Award [T32GM007185]; BER program of the DOE Office of Science [DE-FC02-02ER63421]; DOE [DE-FC02-02ER63421]; NECAT beamlines of the Advanced Photon Source; DOE, Office of Basic Energy Sciences [DE-AC02-06CH11357] FX This work was supported by NIH grant P01 GM098177 (to T.C.T.). D.J.L. was supported by Ruth L. Kirschstein National Research Service Award T32GM007185. The authors thank Michael Sawaya, Duilio Cascio, and Michael Thompson for X-ray data collection at APS beamline 24-ID-C. We thank Michael Collazo for help with the crystallization trials, and Dan McNamara for help with structure determinations. The UCLA macromolecular structure facilities are supported by the BER program of the DOE Office of Science (award DE-FC02-02ER63421). We thank David Baker and Fabio Parmeggiani for providing the designed protein as a target for fusion-based crystallization experiments. We thank the staff of the NECAT synchrotron beamline, including Jon Schuermann, Igor Kourinov, and Malcolm Capel, and for helpful discussions. X-ray data collection was supported by DOE Grant DE-FC02-02ER63421 and the NECAT beamlines of the Advanced Photon Source, which are supported by NIH Grant RR-15301(NCRR). Use of the Advanced Photon Source is supported by the DOE, Office of Basic Energy Sciences, under Contract DE-AC02-06CH11357. NR 43 TC 3 Z9 3 U1 2 U2 15 PU CELL PRESS PI CAMBRIDGE PA 600 TECHNOLOGY SQUARE, 5TH FLOOR, CAMBRIDGE, MA 02139 USA SN 0969-2126 EI 1878-4186 J9 STRUCTURE JI Structure PD SEP 1 PY 2015 VL 23 IS 9 BP 1754 EP 1768 DI 10.1016/j.str.2015.07.008 PG 15 WC Biochemistry & Molecular Biology; Biophysics; Cell Biology SC Biochemistry & Molecular Biology; Biophysics; Cell Biology GA CR1VJ UT WOS:000361113000020 PM 26278175 ER PT J AU Fang, Y Tai, YY Deng, JK Wu, C Ding, XD Sun, J Salje, EKH AF Fang, Yong Tai, Yuan-Yen Deng, Junkai Wu, Chao Ding, Xiangdong Sun, Jun Salje, Ekhard K. H. TI Fe-vacancy ordering in superconducting K1-xFe2-ySe2: first-principles calculations and Monte Carlo simulations SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article DE Fe-vacancy ordered structure; DFT calculations; MC phase diagram; K1-xFe2-ySe2 ID ELECTRONS; METALS; IRON AB Fe vacancies in the 33 K superconductor K1-xFe2-ySe2 show ordering schemes that may be correlated with its superconducting properties. First-principles calculations and kinetic Monte Carlo simulations lead to a very simple model for vacancy ordering. Repulsive dipolar interactions between Fe vacancies show three ground states: a root 8 x root 10 rhombus-ordered structure for 12.5% vacancies, a root 5 x root 5 squared lattice for 20% vacancies, and a root 5 x root 5 rhombus-ordered structure for 25% vacancies. Other structural states are derived from these three ground states and may contain additional disordered spatial regions. The repulsive interaction between Fe vacancies arises from enhanced Fe-Se covalent bonds, which differs from the well-known attractive interaction of Fe vacancies in body-centered cubic Fe. C1 [Fang, Yong; Deng, Junkai; Wu, Chao; Ding, Xiangdong; Sun, Jun; Salje, Ekhard K. H.] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. [Tai, Yuan-Yen] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Wu, Chao] Xi An Jiao Tong Univ, Frontier Inst Sci & Technol, Xian 710049, Peoples R China. [Salje, Ekhard K. H.] Univ Cambridge, Dept Earth Sci, Cambridge CB2 3EQ, England. RP Fang, Y (reprint author), Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China. EM dingxd@mail.xjtu.edu.cn; ekhard@esc.cam.ac.uk RI Ding, Xiangdong/K-4971-2013; Deng, Junkai/E-2315-2012; OI Ding, Xiangdong/0000-0002-1220-3097; wu, chao/0000-0002-8573-7196 FU Natural Science Foundation of China [51171140, 51231008, 51320105014, 51321003, 51471126]; Program of Introducing Talents of Discipline to Universities in China project [B06025]; EPSRC [EP/K009702/1]; US DOE through the LANL LDRD Program [DE-AC52-06NA25396] FX We are grateful to the Natural Science Foundation of China (51171140, 51231008, 51320105014, 51321003, and 51471126), and the Program of Introducing Talents of Discipline to Universities in China project (B06025). EKHS is grateful to EPSRC for funding (Grant No. EP/K009702/1). YYT was supported by the US DOE Contract No. DE-AC52-06NA25396 through the LANL LDRD Program. NR 27 TC 0 Z9 0 U1 4 U2 15 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 SEP PY 2015 VL 28 IS 9 AR 095004 DI 10.1088/0953-2048/28/9/095004 PG 7 WC Physics, Applied; Physics, Condensed Matter SC Physics GA CQ9NU UT WOS:000360942700011 ER PT J AU Kostin, R Avrakhov, P Kanareykin, A Solyak, N Yakovlev, V Kazakov, S Wu, GF Khabiboulline, T Rowe, A Rathke, J AF Kostin, Roman Avrakhov, Pavel Kanareykin, Alexei Solyak, Nikolay Yakovlev, Vyacheslav Kazakov, Sergey Wu, Genfa Khabiboulline, Timergali Rowe, Allan Rathke, John TI A high gradient test of a single-cell superconducting radio frequency cavity with a feedback waveguide SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article DE superconducting traveling wave cavity; superconductivity at radio frequency; high gradient accelerating cavity; high transit time factor cavity AB The most severe problem of the international linear collider (ILC-type) is its high cost, resulting in part from the enormous length of the collider. This length is determined mainly by the achievable accelerating gradient in the RF system of the collider. In current technology, the maximum acceleration gradient in superconducting (SC) structures is determined mainly by the value of the surface RF magnetic field. In order to increase the gradient, a superconducting traveling wave accelerating (STWA) structure is suggested. Utilization of STWA structure with small phase advance per cell for future high energy linear colliders such as ILCs may provide an accelerating gradient 1.2-1.4 times larger [1] than a standing wave structure. However, STWA structure requires a feedback waveguide for power redirecting from the end of the structure back to the front end of accelerating structure. Recent tests of a 1.3 GHz model of a single-cell cavity with waveguide feedback demonstrated an accelerating gradient comparable to the gradient of a single-cell ILC-type cavity from the same manufacturer [2]. In the present paper, high gradient test results are presented. C1 [Kostin, Roman; Avrakhov, Pavel; Kanareykin, Alexei] Euclid Techlabs LLC, Solon, OH 44139 USA. [Solyak, Nikolay; Yakovlev, Vyacheslav; Kazakov, Sergey; Wu, Genfa; Khabiboulline, Timergali; Rowe, Allan] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Rathke, John] Adv Energy Syst, Medford, NY 11763 USA. RP Kostin, R (reprint author), Euclid Techlabs LLC, Solon, OH 44139 USA. EM r.kostin@euclidtechlabs.com FU US Department of Energy SBIR Program FX This work supported by the US Department of Energy SBIR Program. NR 17 TC 1 Z9 1 U1 4 U2 4 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 SEP PY 2015 VL 28 IS 9 AR 095007 DI 10.1088/0953-2048/28/9/095007 PG 6 WC Physics, Applied; Physics, Condensed Matter SC Physics GA CQ9NU UT WOS:000360942700014 ER PT J AU Posada, CM Ade, PAR Ahmed, Z Arnold, K Austermann, JE Bender, AN Bleem, LE Benson, BA Byrum, K Carlstrom, JE Chang, CL Cho, HM Ciocys, ST Cliche, JF Crawford, TM Cukierman, A Czaplewski, D Ding, J Divan, R de Haan, T Dobbs, MA Dutcher, D Everett, W Gilbert, A Halverson, NW Harrington, NL Hattori, K Henning, JW Hilton, GC Holzapfel, WL Hubmayr, J Irwin, KD Jeong, O Keisler, R Kubik, D Kuo, CL Lee, AT Leitch, EM Lendinez, S Meyer, SS Miller, CS Montgomery, J Myers, M Nadolski, A Natoli, T Nguyen, H Novosad, V Padin, S Pan, Z Pearson, J Ruhl, JE Saliwanchik, BR Smecher, G Sayre, JT Shirokoff, E Stan, L Stark, AA Sobrin, J Story, K Suzuki, A Thompson, KL Tucker, C Vanderlinde, K Vieira, JD Wang, G Whitehorn, N Yefremenko, V Yoon, KW Ziegler, KE AF Posada, C. M. Ade, P. A. R. Ahmed, Z. Arnold, K. Austermann, J. E. Bender, A. N. Bleem, L. E. Benson, B. A. Byrum, K. Carlstrom, J. E. Chang, C. L. Cho, H. M. Ciocys, S. T. Cliche, J. F. Crawford, T. M. Cukierman, A. Czaplewski, D. Ding, J. Divan, R. de Haan, T. Dobbs, M. A. Dutcher, D. Everett, W. Gilbert, A. Halverson, N. W. Harrington, N. L. Hattori, K. Henning, J. W. Hilton, G. C. Holzapfel, W. L. Hubmayr, J. Irwin, K. D. Jeong, O. Keisler, R. Kubik, D. Kuo, C. L. Lee, A. T. Leitch, E. M. Lendinez, S. Meyer, S. S. Miller, C. S. Montgomery, J. Myers, M. Nadolski, A. Natoli, T. Nguyen, H. Novosad, V. Padin, S. Pan, Z. Pearson, J. Ruhl, J. E. Saliwanchik, B. R. Smecher, G. Sayre, J. T. Shirokoff, E. Stan, L. Stark, A. A. Sobrin, J. Story, K. Suzuki, A. Thompson, K. L. Tucker, C. Vanderlinde, K. Vieira, J. D. Wang, G. Whitehorn, N. Yefremenko, V. Yoon, K. W. Ziegler, K. E. TI Fabrication of large dual-polarized multichroic TES bolometer arrays for CMB measurements with the SPT-3G camera SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Article DE bolometers; TES detectors; multichroic sensors; CMB; polarimetry; microfabrication; low loss microstrip ID ELECTROTHERMAL FEEDBACK AB This work presents the procedures used at Argonne National Laboratory to fabricate large arrays of multichroic transition-edge sensor (TES) bolometers for cosmic microwave background (CMB) measurements. These detectors will be assembled into the focal plane for the SPT-3G camera, the third generation CMB camera to be installed in the South Pole Telescope. The complete SPT-3G camera will have approximately 2690 pixels, for a total of 16 140 TES bolometric detectors. Each pixel is comprised of a broad-band sinuous antenna coupled to a Nb microstrip line. In-line filters are used to define the different bands before the millimeter-wavelength signal is fed to the respective Ti/Au TES bolometers. There are six TES bolometer detectors per pixel, which allow for measurements of three band-passes (95, 150 and 220 GHz) and two polarizations. The steps involved in the monolithic fabrication of these detector arrays are presented here in detail. Patterns are defined using a combination of stepper and contact lithography. The misalignment between layers is kept below 200 nm. The overall fabrication involves a total of 16 processes, including reactive and magnetron sputtering, reactive ion etching, inductively coupled plasma etching and chemical etching. C1 [Posada, C. M.; Ding, J.; Lendinez, S.; Novosad, V.; Pearson, J.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA. [Ade, P. A. R.; Tucker, C.] Cardiff Univ, Sch Phys & Astron, Cardiff CF24 3YB, S Glam, Wales. [Ahmed, Z.; Irwin, K. D.; Keisler, R.; Kuo, C. L.; Thompson, K. L.; Yoon, K. W.] Stanford Univ, Kavli Inst Particle Astrophys & Cosmol, Stanford, CA 94305 USA. [Ahmed, Z.; Irwin, K. D.; Keisler, R.; Kuo, C. L.; Thompson, K. L.; Yoon, K. W.] Stanford Univ, Dept Phys, Stanford, CA 94305 USA. [Ahmed, Z.; Cho, H. M.; Irwin, K. D.; Kuo, C. L.; Thompson, K. L.; Yoon, K. W.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Arnold, K.] Univ Calif San Diego, Dept Phys, La Jolla, CA 92093 USA. [Austermann, J. E.; Everett, W.; Halverson, N. W.; Sayre, J. T.] Univ Colorado, CASA, Dept Astrophys & Planetary Sci, Boulder, CO 80309 USA. [Bender, A. N.; Bleem, L. E.; Byrum, K.; Carlstrom, J. E.; Chang, C. L.; Ciocys, S. T.; Wang, G.; Yefremenko, V.] Argonne Natl Lab, Div High Energy Phys, Argonne, IL 60439 USA. [Bender, A. N.; Bleem, L. E.; Benson, B. A.; Carlstrom, J. E.; Chang, C. L.; Crawford, T. M.; Dutcher, D.; Henning, J. W.; Leitch, E. M.; Meyer, S. S.; Natoli, T.; Pan, Z.; Shirokoff, E.; Sobrin, J.; Story, K.; Ziegler, K. E.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA. [Benson, B. A.; Kubik, D.; Nguyen, H.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Benson, B. A.; Carlstrom, J. E.; Chang, C. L.; Crawford, T. M.; Leitch, E. M.; Meyer, S. S.; Shirokoff, E.; Ziegler, K. E.] Univ Chicago, Dept Astron & Astrophys, Chicago, IL 60637 USA. [Carlstrom, J. E.; Meyer, S. S.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA. [Carlstrom, J. E.; Dutcher, D.; Meyer, S. S.; Natoli, T.; Pan, Z.; Sobrin, J.; Story, K.; Ziegler, K. E.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [Cliche, J. F.; de Haan, T.; Dobbs, M. A.; Gilbert, A.; Montgomery, J.] McGill Univ, Dept Phys, Montreal, PQ H3A 2T8, Canada. [Cukierman, A.; Harrington, N. L.; Holzapfel, W. L.; Jeong, O.; Lee, A. T.; Myers, M.; Suzuki, A.; Whitehorn, N.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Czaplewski, D.; Divan, R.; Miller, C. S.; Stan, L.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Dobbs, M. A.] CIFAR Program Cosmol & Grav, Canadian Inst Adv Res, Toronto, ON M5G 1Z8, Canada. [Halverson, N. W.] Univ Colorado, Dept Phys, Boulder, CO 80309 USA. [Hattori, K.] High Energy Accelerator Res Org KEK, Tsukuba, Ibaraki 3050801, Japan. [Austermann, J. E.; Hilton, G. C.; Hubmayr, J.] NIST Quantum Devices Grp, Boulder, CO 80305 USA. [Lee, A. T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA. [Padin, S.] CALTECH, Pasadena, CA 91125 USA. [Ruhl, J. E.; Saliwanchik, B. R.] Case Western Reserve Univ, Dept Phys, Cleveland, OH 44106 USA. [Smecher, G.] Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA. [Stark, A. A.] Three Speed Log Inc, Vancouver, BC V6A 2J8, Canada. [Vanderlinde, K.] Univ Toronto, Dunlap Inst Astron & Astrophys, Toronto, ON M5S 3H4, Canada. [Vanderlinde, K.] Univ Toronto, Dept Astron & Astrophys, Toronto, ON M5S 3H4, Canada. [Nadolski, A.; Vieira, J. D.] Univ Illinois, Dept Astron, Urbana, IL 61801 USA. [Vieira, J. D.] Univ Illinois, Dept Phys, Urbana, IL 61801 USA. RP Posada, CM (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA. RI DING, Junjia/K-2277-2013; Novosad, V /J-4843-2015; OI DING, Junjia/0000-0002-9917-9156; CRAWFORD, THOMAS/0000-0001-9000-5013; Lendinez, Sergi/0000-0002-7360-1857; Tucker, Carole/0000-0002-1851-3918 FU Office of Science and the Office of Basic Energy Sciences of the US Department of Energy [DE-AC02- 06CH11357]; National Science Foundation (NSF) [ANT-0638937]; NSF Physics Frontiers Center [PHY-1125897]; Kavli Foundation; Gordon and Betty Moore Foundation; NSF [AST-0956135, AST-1402161] FX This work was supported in part by the Office of Science and the Office of Basic Energy Sciences of the US Department of Energy under Contract DE-AC02- 06CH11357; by the National Science Foundation (NSF) under Grant ANT-0638937; by the NSF Physics Frontiers Center under Grant PHY-1125897; by The Kavli Foundation; by the Gordon and Betty Moore Foundation; and by the NSF under Grants AST-0956135 and AST-1402161. Technical support from the Nanofabrication Group at the Center for Nanoscale Materials, Argonne National Laboratory, is gratefully appreciated. NR 31 TC 5 Z9 5 U1 4 U2 18 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 SEP PY 2015 VL 28 IS 9 AR 094002 DI 10.1088/0953-2048/28/9/094002 PG 12 WC Physics, Applied; Physics, Condensed Matter SC Physics GA CQ9NU UT WOS:000360942700007 ER PT J AU Tarantini, C Lee, PJ Craig, N Ghosh, A Larbalestier, DC AF Tarantini, C. Lee, P. J. Craig, N. Ghosh, A. Larbalestier, D. C. TI Examination of the trade-off between intrinsic and extrinsic properties in the optimization of a modern internal tin Nb3Sn conductor (vol 27, 065013, 2014) SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY LA English DT Correction C1 [Tarantini, C.; Lee, P. J.; Craig, N.; Larbalestier, D. C.] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. [Ghosh, A.] Brookhaven Natl Lab, Magnet Div, Upton, NY 11973 USA. RP Tarantini, C (reprint author), Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA. EM tarantini@asc.magnet.fsu.edu RI Larbalestier, David/B-2277-2008 OI Larbalestier, David/0000-0001-7098-7208 NR 1 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 SEP PY 2015 VL 28 IS 9 AR 099501 DI 10.1088/0953-2048/28/9/099501 PG 1 WC Physics, Applied; Physics, Condensed Matter SC Physics GA CQ9NU UT WOS:000360942700026 ER PT J AU Moya, ML Cardona, M Wheeler, E AF Moya, M. L. Cardona, M. Wheeler, E. TI Bioprinting Vascular Networks for Engineered Tissue Constructs SO TISSUE ENGINEERING PART A LA English DT Meeting Abstract CT 4th TERMIS World Congress CY SEP 08-11, 2015 CL Boston, MA SP TERMIS C1 [Moya, M. L.; Wheeler, E.] Lawrence Livermore Natl Lab, Livermore, CA USA. [Cardona, M.] Univ Calif Davis, Davis, CA 95616 USA. NR 0 TC 0 Z9 0 U1 3 U2 14 PU MARY ANN LIEBERT, INC PI NEW ROCHELLE PA 140 HUGUENOT STREET, 3RD FL, NEW ROCHELLE, NY 10801 USA SN 1937-3341 EI 1937-335X J9 TISSUE ENG PT A JI Tissue Eng. Part A PD SEP 1 PY 2015 VL 21 SU 1 BP S42 EP S42 PG 1 WC Cell & Tissue Engineering; Biotechnology & Applied Microbiology; Cell Biology SC Cell Biology; Biotechnology & Applied Microbiology GA CP9HR UT WOS:000360205200161 ER PT J AU Alahuhta, M Taylor, LE Brunecky, R Sammond, DW Michener, W Adams, MWW Himmel, ME Bomble, YJ Lunin, V AF Alahuhta, Markus Taylor, Larry E., II Brunecky, Roman Sammond, Deanne W. Michener, William Adams, Michael W. W. Himmel, Michael E. Bomble, Yannick J. Lunin, Vladimir TI The catalytic mechanism and unique low pH optimum of Caldicellulosiruptor bescii family 3 pectate lyase SO ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY LA English DT Article DE lyase; PL3; catalytic mechanism; Caldicellulosiruptor; thermostable ID MACROMOLECULAR CRYSTALLOGRAPHY; ERWINIA-CHRYSANTHEMI; BETA-ELIMINATION; CARBON ACIDS; PROTON ABSTRACTION; CRYSTAL-STRUCTURE; ACTIVE-SITE; REFINEMENT; PECTIN; RESOLUTION AB The unique active site of the Caldicellulosiruptor bescii family 3 pectate lyase (PL3) enzyme has been thoroughly characterized using a series of point mutations, X-ray crystallography, pK(a) calculations and biochemical assays. The X-ray structures of seven PL3 active-site mutants, five of them in complex with intact trigalacturonic acid, were solved and characterized structurally, biochemically and computationally. The results confirmed that Lys108 is the catalytic base, but there is no clear candidate for the catalytic acid. However, the reaction mechanism can also be explained by an antiperiplanar trans-elimination reaction, in which Lys108 abstracts a proton from the C5 atom without the help of simultaneous proton donation by an acidic residue. An acidified water molecule completes the anti beta-elimination reaction by protonating the O4 atom of the substrate. Both the C5 hydrogen and C4 hydroxyl groups of the substrate must be orientated in axial configurations, as for galacturonic acid, for this to be possible. The wild-type C. bescii PL3 displays a pH optimum that is lower than that of Bacillus subtilis PL1 according to activity measurements, indicating that C. bescii PL3 has acquired a lower pH optimum by utilizing lysine instead of arginine as the catalytic base, as well as by lowering the pKa of the catalytic base in a unique active-site environment. C1 [Alahuhta, Markus; Taylor, Larry E., II; Brunecky, Roman; Sammond, Deanne W.; Michener, William; Himmel, Michael E.; Bomble, Yannick J.; Lunin, Vladimir] Natl Renewable Energy Lab, BioSci Ctr, Golden, CO 80401 USA. [Adams, Michael W. W.] Univ Georgia, Dept Biochem & Mol Biol, Athens, GA 30602 USA. RP Lunin, V (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 Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-AC02-76SF00515]; DOE Office of Biological and Environmental Research; National Institutes of Health, National Institute of General Medical Sciences [P41GM103393] FX This work was funded 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. Use of the Stanford Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory is supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. The SSRL Structural Molecular Biology Program is supported by the DOE Office of Biological and Environmental Research and by the National Institutes of Health, National Institute of General Medical Sciences (including P41GM103393). The contents of this publication are solely the responsibility of the authors and do not necessarily represent the official views of NIGMS or NIH. NR 45 TC 0 Z9 0 U1 3 U2 15 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2059-7983 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Struct. Biol. PD SEP PY 2015 VL 71 BP 1946 EP 1954 DI 10.1107/S1399004715013760 PN 9 PG 9 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA CQ5OH UT WOS:000360654300016 PM 26327384 ER PT J AU Shabalin, I Dauter, Z Jaskolski, M Minor, W Wlodawer, A AF Shabalin, Ivan Dauter, Zbigniew Jaskolski, Mariusz Minor, Wladek Wlodawer, Alexander TI Crystallography and chemistry should always go together: a cautionary tale of protein complexes with cisplatin and carboplatin SO ACTA CRYSTALLOGRAPHICA SECTION D-STRUCTURAL BIOLOGY LA English DT Article DE cisplatin; carboplatin; crystal structure; error corrections; structural databases; structure re-refinement; validation; data reprocessing; reproducibility ID X-RAY-DIFFRACTION; EGG-WHITE LYSOZYME; CRYSTAL-STRUCTURES; ELECTRON-DENSITY; MACROMOLECULAR STRUCTURES; SUPEROXIDE-DISMUTASE; STRUCTURE VALIDATION; CHEMICAL CONVERSION; DATA-BANK; BINDING AB The anticancer activity of platinum-containing drugs such as cisplatin and carboplatin is considered to primarily arise from their interactions with nucleic acids; nevertheless, these drugs, or the products of their hydrolysis, also bind to proteins, potentially leading to the known side effects of the treatments. Here, over 40 crystal structures deposited in the Protein Data Bank (PDB) of cisplatin and carboplatin complexes of several proteins were analysed. Significant problems of either a crystallographic or a chemical nature were found in most of the presented atomic models and they could be traced to less or more serious deficiencies in the data-collection and refinement procedures. The re-evaluation of these data and models was possible thanks to their mandatory or voluntary deposition in publicly available databases, emphasizing the point that the availability of such data is critical for making structural science reproducible. Based on this analysis of a selected group of macromolecular structures, the importance of deposition of raw diffraction data is stressed and a procedure for depositing, tracking and using re-refined crystallographic models is suggested. C1 [Shabalin, Ivan; Minor, Wladek] Univ Virginia, Dept Mol Physiol & Biol Phys, Charlottesville, VA 22908 USA. [Dauter, Zbigniew] Argonne Natl Lab, NCI, Synchrotron Radiat Res Sect, MCL, Argonne, IL 60439 USA. [Jaskolski, Mariusz] Adam Mickiewicz Univ, Fac Chem, Dept Crystallog, PL-60780 Poznan, Poland. [Jaskolski, Mariusz] Polish Acad Sci, Inst Bioorgan Chem, Ctr Biocrystallog Res, Poznan, Poland. [Wlodawer, Alexander] NCI, Prot Struct Sect, MCL, Frederick, MD 21702 USA. RP Dauter, Z (reprint author), Argonne Natl Lab, NCI, Synchrotron Radiat Res Sect, MCL, 9700 S Cass Ave, Argonne, IL 60439 USA. EM dauter@anl.gov; wlodawer@nih.gov RI Shabalin, Ivan/H-1902-2016; OI Shabalin, Ivan/0000-0003-3955-9242; Minor, Wladek/0000-0001-7075-7090 FU Intramural Research Program of the National Cancer Institute, Center for Cancer Research; National Science Center (Poland) [2013/10/M/NZ1/00251]; NIAID, NIH, Department of Health and Human Services [HHSN272200700058C]; NIGMS [GM094585, GM094662, GM093342] FX We would like to thank Nicholas P. Farrell and Przemek Porebski for valuable discussions and Joanna Raczynska for reading the manuscript. This project was supported in part by the Intramural Research Program of the National Cancer Institute, Center for Cancer Research. The collaboration of MJ and ZD was supported in part by a grant (2013/10/M/NZ1/00251) from the National Science Center (Poland). IS and WM were supported by federal funds from the NIAID, NIH, Department of Health and Human Services under Contract No. HHSN272200700058C and by NIGMS grants GM094585, GM094662 and GM093342. NR 63 TC 17 Z9 17 U1 2 U2 30 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2059-7983 J9 ACTA CRYSTALLOGR D JI Acta Crystallogr. Sect. D-Struct. Biol. PD SEP PY 2015 VL 71 BP 1965 EP 1979 DI 10.1107/S139900471500629X PN 9 PG 15 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA CQ5OH UT WOS:000360654300018 PM 26327386 ER PT J AU Serrano-Posada, H Centeno-Leija, S Rojas-Trejo, S Stojanoff, V Rodriguez-Sanoja, R Rudino-Pinera, E Sanchez, S AF Serrano-Posada, Hugo Centeno-Leija, Sara Rojas-Trejo, Sonia Stojanoff, Vivian Rodriguez-Sanoja, Romina Rudino-Pinera, Enrique Sanchez, Sergio TI Crystallization and X-ray diffraction analysis of a putative bacterial class I labdane-related diterpene synthase SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY COMMUNICATIONS LA English DT Article DE diterpene synthase; genome mining; labdane-related diterpenoid; Streptomyces ID CYCLASES AB Labdane-related diterpenoids are natural products with potential pharmaceutical applications that are rarely found in bacteria. Here, a putative class I labdane-related diterpene synthase (LrdC) identified by genome mining in a streptomycete was successfully crystallized using the microbatch method. Crystals of the LrdC enzyme were obtained in a holo form with its natural cofactor Mg2+ (LrdC-Mg2+) and in complex with inorganic pyrophosphate (PPi) (LrdC-Mg2+-PPi). Crystals of native LrdC-Mg2+ diffracted to 2.50 angstrom resolution and belonged to the trigonal space group P3(2)21, with unit-cell parameters a = b = 107.1, c = 89.2 angstrom. Crystals of the LrdC-Mg2+-PPi complex grown in the same conditions as the native enzyme with PEG 8000 diffracted to 2.36 angstrom resolution and also belonged to the trigonal space group P3(2)21. Crystals of the LrdC-Mg2+-PPi complex grown in a second crystallization condition with PEG 3350 diffracted to 2.57 angstrom resolution and belonged to the monoclinic space group P2(1), with unit-cell parameters a = 49.9, b = 104.1, c = 66.5 angstrom, beta = 111.4 degrees. The structure was determined by the single-wavelength anomalous dispersion (SAD) technique using the osmium signal from a potassium hexachloroosmate (IV) derivative. C1 [Serrano-Posada, Hugo; Centeno-Leija, Sara; Rodriguez-Sanoja, Romina; Sanchez, Sergio] Univ Nacl Autonoma Mexico, Dept Biol Mol & Biotecnol, Inst Invest Biomed, Mexico City 04510, DF, Mexico. [Rojas-Trejo, Sonia; Rudino-Pinera, Enrique] Univ Nacl Autonoma Mexico, Dept Med Mol & Bioproc, Inst Biotecnol, Cuernavaca 62210, Morelos, Mexico. [Stojanoff, Vivian] Brookhaven Natl Lab, NSLS, Upton, NY 11973 USA. RP Sanchez, S (reprint author), Univ Nacl Autonoma Mexico, Dept Biol Mol & Biotecnol, Inst Invest Biomed, Ciudad Univ, Mexico City 04510, DF, Mexico. EM sersan@biomedicas.unam.mx RI Rodriguez Sanoja, Romina/C-5333-2009; OI Rodriguez Sanoja, Romina/0000-0002-2722-5432; Serrano-Posada, Hugo/0000-0002-7901-475X FU CONACyT; DGAPA-UNAM; CONACyT [CB-219686]; PAPIIT [IN201413] FX HSP and SCL were supported by postdoctoral fellowships from CONACyT and DGAPA-UNAM, respectively. SS acknowledges financial support from CONACyT project CB-219686 and PAPIIT IN201413. We thank MSc Silvia Guzman-Trampe for providing the draft genome sequence of Streptomyces sp. K155. We are also grateful to the staff at NSLS beamline X25 and APS beamline 19BM for data-collection facilities, in particular Dr Norma Duke. We also thank Dr Andres Zarate-Romero, Dr Eugenio De la Mora and Francisco Murphy Perez for assistance during data collection. We are indebted to Dr Beatriz Ruiz-Villafan and Marco A. Ortiz for technical assistance and strain preservation. NR 19 TC 0 Z9 0 U1 2 U2 6 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2053-230X J9 ACTA CRYSTALLOGR F JI Acta Crystallogr. F-Struct. Biol. Commun. PD SEP PY 2015 VL 71 BP 1194 EP 1199 DI 10.1107/S2053230X15014363 PN 9 PG 6 WC Biochemical Research Methods; Biochemistry & Molecular Biology; Biophysics; Crystallography SC Biochemistry & Molecular Biology; Biophysics; Crystallography GA CQ5NS UT WOS:000360652600014 PM 26323307 ER PT J AU Lee, JR Cho, CM Park, CY Truong, CT Shin, HJ Jeong, H Flynn, EB AF Lee, Jung-Ryul Cho, Chang Min Park, Chan Yik Chung Thanh Truong Shin, Hye Jin Jeong, Hyomi Flynn, Eric B. TI Spar disbond visualization in in-service composite UAV with ultrasonic propagation imager SO AEROSPACE SCIENCE AND TECHNOLOGY LA English DT Article DE Ultrasonic propagation imager; Composite wing aircraft; Adjacent waves subtraction; Wavenumber domain filtering algorithm; Composite disbond ID WAVE-PROPAGATION; IMAGING METHOD AB Composite materials have been increasingly used for aircraft structures due to their major advantage of being lightweight compared to metallic materials. However, the drawback of composite materials is that they easily sustain disbond damages due to load and impacts during manufacture or service. An effective quality control management system for aircrafts is required for early detection and early response to such critical damages. This paper reports the application of the Ultrasonic Propagation Imager (UPI) for damage inspection of an in-service aircraft. The inspection task took place at a Korean air force base in May 2013 with the objective of determining the structural condition of the composite aircraft wing at various areas where disbond damages were suspected. The existence of many structural features such as multiple rivets and spars complicated the task since those additional structural features interfere with the laser ultrasonic waves. By developing a novel wavenumber domain filtering algorithm, we successfully detected the disbond damages on the aircraft wing. This result proved the feasibility of the UPI to serve as an effective structural health management system for real-world aircraft applications. (C) 2015 Elsevier Masson SAS. All rights reserved. C1 [Lee, Jung-Ryul; Chung Thanh Truong] Korea Adv Inst Sci & Technol, Dept Aerosp Engn, Taejon 305701, South Korea. [Lee, Jung-Ryul] X NDT Inc, Seoul, South Korea. [Cho, Chang Min; Park, Chan Yik] Agcy Def Dev, Aeronaut Technol Directorate, Jeonju Si, Jeollabuk Do, South Korea. [Shin, Hye Jin; Jeong, Hyomi] Chonbuk Natl Univ, LANL CBNU Engn Inst Korea, Jeonju Si, Jeollabuk Do, South Korea. [Flynn, Eric B.] Los Alamos Natl Lab, Engn Inst, Los Alamos, NM 87545 USA. RP Lee, JR (reprint author), Korea Adv Inst Sci & Technol, Dept Aerosp Engn, 291 Daehak Ro, Taejon 305701, South Korea. EM leejrr@kaist.ac.kr RI Lee, Jung-Ryul/B-3266-2015; OI Flynn, Eric/0000-0003-0965-7052 FU Agency for Defense Development of the Korean government [UD130058JD]; National Research Foundation of Korea - Ministry of Science, ICT and Future Planning [2011-0010489, 2011-0030065] FX This research was supported by the research grant (UD130058JD) of the Agency for Defense Development of the Korean government, Basic Science Research Program (2011-0010489) and Leading Foreign Research Institute Recruitment Program (2011-0030065), through the National Research Foundation of Korea, funded by the Ministry of Science, ICT and Future Planning. NR 12 TC 5 Z9 5 U1 0 U2 5 PU ELSEVIER FRANCE-EDITIONS SCIENTIFIQUES MEDICALES ELSEVIER PI PARIS PA 23 RUE LINOIS, 75724 PARIS, FRANCE SN 1270-9638 EI 1626-3219 J9 AEROSP SCI TECHNOL JI Aerosp. Sci. Technol. PD SEP PY 2015 VL 45 BP 180 EP 185 DI 10.1016/j.ast.2015.05.010 PG 6 WC Engineering, Aerospace SC Engineering GA CQ4TP UT WOS:000360597800021 ER PT J AU Yao, JZ Guo, HB Chaiprasongsuk, M Zhao, N Chen, F Yang, XH Guo, H AF Yao, Jianzhuang Guo, Haobo Chaiprasongsuk, Minta Zhao, Nan Chen, Feng Yang, Xiaohan Guo, Hong TI Substrate-Assisted Catalysis in the Reaction Catalyzed by Salicylic Acid Binding Protein 2 (SABP2), a Potential Mechanism of Substrate Discrimination for Some Promiscuous Enzymes SO BIOCHEMISTRY LA English DT Article ID PLANT INNATE IMMUNITY; MOLECULAR-DYNAMICS SIMULATIONS; AB-INITIO QM/MM; SERINE PROTEASES; OXYANION HOLE; STRUCTURAL BASIS; SCC-DFTB; ENERGY; DENSITY; SPECIFICITY AB Although one of an enzyme's hallmarks is the high specificity for their natural substrates, substrate promiscuity has been reported more frequently. It is known that promiscuous enzymes generally show different catalytic efficiencies to different substrates, but our understanding of the origin of such differences is still lacking. Here we report the results of quantum mechanical! molecular mechanical simulations and an experimental study of salicylic acid binding protein 2 (SABP2). SABP2 has promiscuous esterase activity toward a series of substrates but shows a high activity toward its natural substrate, methyl salicylate (MeSA). Our results demonstrate that this enzyme may use substrate-assisted catalysis involving the hydroxyl group from MeSA to enhance the activity and achieve substrate discrimination. C1 [Yao, Jianzhuang; Guo, Haobo; Guo, Hong] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA. [Yao, Jianzhuang; Guo, Haobo; Guo, Hong] TU ORNL, Ctr Biophys Mol, Oak Ridge, TN 37830 USA. [Chaiprasongsuk, Minta; Zhao, Nan; Chen, Feng] Univ Tennessee, Dept Plant Sci, Knoxville, TN 37996 USA. [Yang, Xiaohan] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. RP Guo, H (reprint author), Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA. EM hguol@utk.edu RI Yang, Xiaohan/A-6975-2011; OI Yang, Xiaohan/0000-0001-5207-4210; Guo, Hao-Bo/0000-0003-1321-1758 FU National Science Foundation [0817940, ACI-1053575]; Department of Energy Office of Biological and Environmental Research-Genome through BioEnergy Science Center (BESC); UT-Battelle, LLC, for U.S. Department of Energy [DE-AC05-00OR22725] FX This work was supported in part by Grant 0817940 from the National Science Foundation (H.G.) and by the Department of Energy Office of Biological and Environmental Research-Genome to Life Program through the BioEnergy Science Center (BESC) (to F.C.). Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the U.S. Department of Energy (under Contract DE-AC05-00OR22725). This work used the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant ACI-1053575. NR 64 TC 2 Z9 2 U1 6 U2 22 PU AMER CHEMICAL SOC PI WASHINGTON PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA SN 0006-2960 J9 BIOCHEMISTRY-US JI Biochemistry PD SEP 1 PY 2015 VL 54 IS 34 BP 5366 EP 5375 DI 10.1021/acs.biochem.5b00638 PG 10 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA CQ7HK UT WOS:000360773400014 PM 26244568 ER PT J AU Dale, L Karali, N Millstein, D Carnall, M Vicua, S Borchers, N Bustos, E O'Hagan, J Purkey, D Heaps, C Sieber, J Collins, W Sohn, M AF Dale, Larry L. Karali, Nihan Millstein, Dev Carnall, Mike Vicua, Sebastian Borchers, Nicolas Bustos, Eduardo O'Hagan, Joe Purkey, David Heaps, Charles Sieber, Jack Collins, William D. Sohn, Michael D. TI An integrated assessment of water-energy and climate change in sacramento, california: how strong is the nexus? SO CLIMATIC CHANGE LA English DT Article ID PRIORITY-DRIVEN; DEMAND-DRIVEN; MODEL; SYSTEMS; WEAP21 AB This paper is among the first to report on the full integration of basin-scale models that include projections of the demand and supply of water and energy for residential, commercial, industrial, and agricultural sector users. We link two widely used regional planning models that allow one to study the impact of rising climate variability on water and electricity use in Sacramento, California. Historic data combined with the current energy and water system configuration was used to assess the implications of changes in temperature and precipitation. Climate simulations suggest that electricity imports to the region would increase during hot dry spells, when regional power production is most constrained. In particular, regional imports of electricity would increase over 35 % in hot dry years, assuming a 4 A degrees C increase in average temperature and a 25 % decrease in average precipitation. C1 [Dale, Larry L.; Karali, Nihan; Millstein, Dev; Carnall, Mike; Sohn, Michael D.] Lawrence Berkeley Natl Lab, Energy Technol Area, Berkeley, CA 94720 USA. [Vicua, Sebastian; Borchers, Nicolas; Bustos, Eduardo] Pontificia Univ Catolica Chile, Centro Interdisciplinario Cambio Global, Santiago, Chile. Stockholm Environm Inst, Cambridge, MA USA. [Purkey, David; Heaps, Charles; Sieber, Jack] Stockholm Environm Inst, Davis, CA USA. [Collins, William D.] Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. RP Dale, L (reprint author), Lawrence Berkeley Natl Lab, Energy Technol Area, Berkeley, CA 94720 USA. EM lldale@lbl.gov RI Collins, William/J-3147-2014 OI Collins, William/0000-0002-4463-9848 FU California Energy Commission; Laboratory Directed Research and Development (LDRD) - Berkeley Lab by Office of Science, of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported in parts by the California Energy Commission and by Laboratory Directed Research and Development (LDRD) funding from Berkeley Lab, provided by the Director, Office of Science, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The authors would further like to express their gratitude to Joe O'Hagan, Sacramento Municipal Utility District, SEI, Water Forum, and the Regional Water Authority for useful comments and discussions throughout the study. NR 31 TC 5 Z9 5 U1 5 U2 36 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 SEP PY 2015 VL 132 IS 2 BP 223 EP 235 DI 10.1007/s10584-015-1370-x PG 13 WC Environmental Sciences; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA CQ3YW UT WOS:000360541800005 ER PT J AU Meeks, KA Clark, BR Cano, JE Apblett, CA Pantoya, ML AF Meeks, Kelsey A. Clark, Billy R. Cano, Jesus E. Apblett, Christopher A. Pantoya, Michelle L. TI Effects of rheological properties on reactivity of energetic thin films SO COMBUSTION AND FLAME LA English DT Article DE Reactive coatings; Energetic materials; Additive manufacturing; Flame speeds; Heat of combustion; Colloids ID NANOSCALE AL/MOO3 THERMITE; REACTION PROPAGATION; COMBUSTION BEHAVIOR; COMPOSITES; DENSITY; SOLIDS; AL/CUO AB Magnesium (Mg) and manganese dioxide (MnO2) powders were mixed with polyvinylidene fluoride (PVDF) binder and n-methyl pyrrolidone (NMP) solvent and blade cast onto stainless steel foil. The rheological properties of these mixtures were investigated to quantify the mixing condition. Parameters including wet film thickness, equivalence ratio and solids loading were varied. Flame speed and calorific output were investigated for each of these parameters. Results show energy propagation rates increased as a function of dry film thickness, although calorific output remained relatively constant. Stoichiometrically fuel rich compositions were self-quenching, demonstrating the necessity of available oxygen for reaction propagation. A 0.45 solids-liquid mixing ratio resulted in up to an order of magnitude higher energy propagation rate for both open and confined configurations. Rheometry measurements and physical characterizations of the films reveal that the solids loadings resulting in the most stable suspensions also produced the highest energy propagation. Changing solids loading affects the density of the film, which in turn affects energy propagation. Capillary drying forces at high liquid loadings result in higher porosity leading to reduced deposition density and thickness. Very high solids loading results in films with dilatant properties and poor mixing. These results show solids loading affects mixing and energy propagation and could impact slurry cast energetic materials as in additive manufacturing processes. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Meeks, Kelsey A.; Clark, Billy R.; Cano, Jesus E.; Pantoya, Michelle L.] Texas Tech Univ, Dept Mech Engn, Lubbock, TX 79409 USA. [Meeks, Kelsey A.; Apblett, Christopher A.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Pantoya, ML (reprint author), Texas Tech Univ, Dept Mech Engn, Lubbock, TX 79409 USA. EM michelle.pantoya@ttu.edu FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Army Research Office [W911NF-1110439] FX Sandia National Laboratories (SNL) is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under contract DE-AC04-94AL85000. K. Meeks is grateful for the assistance of Ms. Christine White, Mr. Pat Ball and Mr. Alex Tappan of SNL. The authors K. Meeks and M. Pantoya are thankful for support from the Army Research Office Award No. W911NF-1110439 and encouragement from our program manager, Dr. Ralph Anthenien. NR 34 TC 1 Z9 1 U1 4 U2 22 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 SEP PY 2015 VL 162 IS 9 BP 3288 EP 3293 DI 10.1016/j.combustflame.2015.05.018 PG 6 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CQ7JK UT WOS:000360779100013 ER PT J AU Sankaran, R Hawkes, ER Yoo, CS Chen, JH AF Sankaran, Ramanan Hawkes, Evatt R. Yoo, Chun Sang Chen, Jacqueline H. TI Response of flame thickness and propagation speed under intense turbulence in spatially developing lean premixed methane-air jet flames SO COMBUSTION AND FLAME LA English DT Article DE Turbulent combustion; Direct numerical simulation; Flame speed; Thin reaction zones; Lean premixed; Natural gas ID CHARACTERISTIC BOUNDARY-CONDITIONS; NUMERICAL-SIMULATION; BURNING VELOCITY; FLOWS; CURVATURE; STRETCH; SCALE AB Direct numerical simulations of three-dimensional spatially-developing turbulent Bunsen flames were performed at three different turbulence intensities. The simulations were performed using a reduced methane-air chemical mechanism which was specifically tailored for the lean premixed conditions simulated here. A planar-jet turbulent Bunsen flame configuration was used in which turbulent preheated methane-air mixture at 0.7 equivalence ratio issued through a central jet and was surrounded by a hot laminar coflow of burned products. The turbulence characteristics at the jet inflow were selected such that combustion occured in the thin reaction zones (TRZ) regime. At the lowest turbulence intensity, the conditions fall on the boundary between the TRZ regime and the corrugated flamelet regime, and progressively moved further into the TRZ regime by increasing the turbulent intensity. The data from the three simulations was analyzed to understand the effect of turbulent stirring on the flame structure and thickness. Statistical analysis of the data showed that the thermal preheat layer of the flame was thickened due to the action of turbulence, but the reaction zone was not significantly affected. A global and local analysis of the burning velocity of the flame was performed to compare the different flames. Detailed statistical averages of the flame speed were also obtained to study the spatial dependence of displacement speed and its correlation to strain rate and curvature. (C) 2015 The Combustion Institute. Published by Elsevier Inc. All rights reserved. C1 [Sankaran, Ramanan] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Hawkes, Evatt R.] Univ New S Wales, Sydney, NSW 2052, Australia. [Yoo, Chun Sang] Ulsan Natl Inst Sci & Technol, Ulsan 689798, South Korea. [Chen, Jacqueline H.] Sandia Natl Labs, Livermore, CA 94551 USA. RP Sankaran, R (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RI Yoo, Chun Sang/E-5900-2010; Sankaran, Ramanan/D-9254-2015; Hawkes, Evatt/C-5307-2012 OI Yoo, Chun Sang/0000-0003-1094-4016; Sankaran, Ramanan/0000-0002-5352-9915; Hawkes, Evatt/0000-0003-0539-7951 FU Office of Science of the U.S. Department of Energy [DE-AC05-000R22725]; Division of Chemical Sciences, Geosciences and Biosciences; Office of Basic Energy Sciences (BES); U.S. Department of Energy (DOE); U.S. DOE; BES; SciDAC Computational Chemistry program; U.S. DOE [DE-AC04-94-AL85000]; National Research Foundation of Korea (NRF) - Korea government (MSIP) [2015R1A2A2A01007378] 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 U.S. Department of Energy under Contract No. DE-AC05-000R22725. The work at SNL was supported by the Division of Chemical Sciences, Geosciences and Biosciences, the Office of Basic Energy Sciences (BES), the U.S. Department of Energy (DOE) and also by the U.S. DOE, BES, SciDAC Computational Chemistry program. SNL is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the U.S. DOE under contract DE-AC04-94-AL85000. The work at UNIST was supported by the National Research Foundation of Korea (NRF) grant funded by the Korea government (MSIP) (No. 2015R1A2A2A01007378). NR 33 TC 13 Z9 13 U1 0 U2 14 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 SEP PY 2015 VL 162 IS 9 BP 3294 EP 3306 DI 10.1016/j.combustflame.2015.05.019 PG 13 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CQ7JK UT WOS:000360779100014 ER PT J AU Bhagatwala, A Sankaran, R Kokjohn, S Chen, JH AF Bhagatwala, Ankit Sankaran, Ramanan Kokjohn, Sage Chen, Jacqueline H. TI Numerical investigation of spontaneous flame propagation under RCCI conditions SO COMBUSTION AND FLAME LA English DT Article DE RCCI; Thermal stratification; Reactivity stratification; Premixed flame; Autoignition ID IGNITION FRONT PROPAGATION; EXPLOSIVE MODE ANALYSIS; TEMPERATURE INHOMOGENEITIES; CONSTANT VOLUME; HEPTANE FLAMES; AIR MIXTURE; COMBUSTION; SIMULATION; AUTOIGNITION; DIAGNOSTICS AB This paper presents results from one and two-dimensional direct numerical simulations under Reactivity Controlled Compression Ignition (RCCI) conditions of a primary reference fuel (PRF) mixture consisting of n-heptane and iso-octane. RCCI uses in-cylinder blending of two fuels with different autoignition characteristics to control combustion phasing and the rate of heat release. These simulations employ an improved model of compression heating through mass source/sink terms developed in a previous work by Bhagatwala et al. (2014), which incorporates feedback from the flow to follow a predetermined experimental pressure trace. Two-dimensional simulations explored parametric variations with respect to temperature stratification, pressure profiles and n-heptane concentration. Statistics derived from analysis of diffusion/reaction balances locally normal to the flame surface were used to elucidate combustion characteristics for the different cases. Both deflagration and spontaneous ignition fronts were observed to co-exist, however it was found that higher n-heptane concentration provided a greater degree of flame propagation, whereas lower n-heptane concentration (higher fraction of iso-octane) resulted in more spontaneous ignition fronts. A significant finding was that simulations initialized with a uniform initial temperature and a stratified n-heptane concentration field, resulted in a large fraction of combustion occurring through flame propagation. It was also found that the proportion of spontaneous ignition fronts increased at higher pressures due to shorter ignition delay when other factors were held constant. For the same pressure and fuel concentration, the contribution of flame propagation to the overall combustion was found to depend on the level of thermal stratification, with higher initial temperature gradients resulting in more deflagration and lower gradients generating more ignition fronts. Statistics of ignition delay are computed to assess the Zel'dovich (1980) theory for the mode of combustion propagation based on ignition delay gradients. (C) 2015 Published by Elsevier Inc. on behalf of The Combustion Institute. C1 [Bhagatwala, Ankit; Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. [Sankaran, Ramanan] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA. [Kokjohn, Sage] Univ Wisconsin, Dept Mech Engn, Madison, WI 53706 USA. RP Bhagatwala, A (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA. EM abhagat@sandia.gov RI Sankaran, Ramanan/D-9254-2015 OI Sankaran, Ramanan/0000-0002-5352-9915 FU Combustion Energy Frontier Research Center (CEFRC), an Energy Frontier Research Center - U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES) [DE-SC0001198]; United States Department of Energy [DE-AC04-94AL85000]; Department of Energy's Advanced Leadership Computing Challenge (ALCC) at the National Energy Research Scientific Computing Center (NERSC); INCITE award at the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratories (ORNL); Office of Science of the U.S. Department of Energy [DE-AC05-00OR22725] FX This research is supported by the Combustion Energy Frontier Research Center (CEFRC), an Energy Frontier Research Center funded by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences (BES) under Award No. DE-SC0001198. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under contract DE-AC04-94AL85000. Computer allocations were awarded by the Department of Energy's Advanced Leadership Computing Challenge (ALCC) at the National Energy Research Scientific Computing Center (NERSC) and the INCITE award at the Oak Ridge Leadership Computing Facility (OLCF) at the Oak Ridge National Laboratories (ORNL). This research used resources of the Oak Ridge Leadership Computing Facility at ORNL, which is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC05-00OR22725. NR 32 TC 7 Z9 7 U1 2 U2 13 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0010-2180 EI 1556-2921 J9 COMBUST FLAME JI Combust. Flame PD SEP PY 2015 VL 162 IS 9 BP 3412 EP 3426 DI 10.1016/j.combustflame.2015.06.005 PG 15 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CQ7JK UT WOS:000360779100024 ER PT J AU Xing, LL Li, S Wang, ZH Yang, B Klippenstein, SJ Zhang, F AF Xing, Lili Li, Shuang Wang, Zhaohui Yang, Bin Klippenstein, Stephen J. Zhang, Feng TI Global uncertainty analysis for RRKM/master equation based kinetic predictions: A case study of ethanol decomposition SO COMBUSTION AND FLAME LA English DT Article DE Transition state theory; RRKM/master equation method; Uncertainty analysis; Sensitivity analysis; Collisional energy transfer model ID DIMENSIONAL MODEL REPRESENTATIONS; PRODUCT BRANCHING RATIOS; UNIMOLECULAR REACTIONS; THERMAL-DECOMPOSITION; BIMOLECULAR REACTIONS; AROMATIC-HYDROCARBONS; CHEMICAL-KINETICS; RATE COEFFICIENTS; AB-INITIO/RRKM; SHOCK-TUBE AB A precise understanding of the accuracy of reaction rate constants, whether determined experimentally or theoretically, is of considerable importance to kinetic modelers. While the uncertainties of experimentally measured rate constants are commonly provided, the "error bars" of computed (temperature- and pressure-dependent) rate constants are rarely evaluated rigorously. In this work, global uncertainty and sensitivity analysis is applied to the propagation of the uncertainties in the input parameters (e.g. barrier heights, frequencies and collisional energy transfer parameters et al.) to those in the rate constants computed by the RRKM/master equation method for the decomposition of ethanol. This case study provides a systematic exploration of the effect of temperature and pressure on the parametric uncertainties in RRKM/master equation calculations for a prototypical single-well multiple-channel dissociation. In the high pressure limit, the uncertainties in the theoretical predictions are controlled by the uncertainties in the input parameters involved in the transition state theory calculations, with the most important ones being those describing the energetics of the decomposition. At lower pressures, where fall-off is important, the uncertainties in the collisional energy transfer parameters play a significant role, particularly for the higher energy of the two channels. Remarkably, the competition between dissociation and collisional excitation leads to uncertainties of more than a factor of 100 in the predictions for the higher energy channel. These large uncertainties are related to the need for large-scale single-collision-induced transitions in energy in order to produce the higher energy products in the low pressure limit. The present study illustrates the value of detailed qualitative and quantitative studies of the uncertainties in theoretical kinetics predictions. (C) 2015 The Combustion Institute.. Published by Elsevier Inc. All rights reserved. C1 [Xing, Lili; Li, Shuang; Wang, Zhaohui; Zhang, Feng] Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China. [Li, Shuang; Yang, Bin] Tsinghua Univ, Ctr Combust Energy, Beijing 100084, Peoples R China. [Li, Shuang; Yang, Bin] Tsinghua Univ, Dept Thermal Engn, Beijing 100084, Peoples R China. [Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA. RP Zhang, F (reprint author), Univ Sci & Technol China, Natl Synchrotron Radiat Lab, Hefei 230029, Anhui, Peoples R China. EM feng2011@ustc.edu.cn RI Yang, Bin/A-7158-2008; Zhang, Feng/K-8505-2012; Xing, Lili/P-9953-2016; OI Yang, Bin/0000-0001-7333-0017; Xing, Lili/0000-0003-2099-8472; Klippenstein, Stephen/0000-0001-6297-9187 FU National Natural Science Foundation of China [51376170, U1332208]; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357] FX This work is supported by National Natural Science Foundation of China, in part under Grants 51376170 (F.Z., L.X., Z.W.) and U1332208 (B.Y., S.L.). This material is based in part on work at Argonne supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences under Contract No. DE-AC02-06CH11357. We greatly appreciate the help provided by Dr. Michael Pilling and Dr. Robin Shannon in using the MESMER program and by Alison Tomlin in using the GUI-HDMR code. We also appreciate Dr. Fei Qi for his kind help. NR 59 TC 5 Z9 5 U1 8 U2 30 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 SEP PY 2015 VL 162 IS 9 BP 3427 EP 3436 DI 10.1016/j.combustflame.2015.06.006 PG 10 WC Thermodynamics; Energy & Fuels; Engineering, Multidisciplinary; Engineering, Chemical; Engineering, Mechanical SC Thermodynamics; Energy & Fuels; Engineering GA CQ7JK UT WOS:000360779100025 ER PT J AU Engstrom, E Liu, HH AF Engstrom, Emma Liu, Hui-Hai TI Modeling bacterial attenuation in on-site wastewater treatment systems using the active region model and column-scale data SO ENVIRONMENTAL EARTH SCIENCES LA English DT Article DE Unsaturated zone; Bacterial transport; Preferential flow; Soil aquifer treatment; Active region model ID UNSATURATED POROUS-MEDIA; FRACTAL FLOW PATTERNS; ESCHERICHIA-COLI; PREFERENTIAL FLOW; INTERMITTENT FILTRATION; STRUCTURED SOILS; INFILTRATION PERCOLATION; COLLOID TRANSPORT; REMOVAL; RATES AB Bacterial attenuation in porous media is often higher in columns than in the field. This study investigates whether this inconsistency could be attributed to finger flow, as assessed by the active region model (ARM). It develops a numerical model of flow and transport of the fecal indicator Escherichia coli in a wastewater infiltration basin from the literature. Modeling was based on the traditional, uniform flow approach (Richard's equation) as well as the ARM, representing finger flow. The uniform flow model resulted in flow rates that decreased rapidly with filter depth and an underestimation of the observed average relative effluent concentration by three orders of magnitude. With the ARM, the flow rates remained high throughout the filter, more consistently with observations, and the relative effluent concentration (0.018) was relatively accurate in reproducing the field result (0.025). Considering a range of removal rates derived from laboratory studies, the ARM consistently enabled more accurate and conservative assessments of the filter efficiency; thus, results indicated that the ARM provides a more relevant approach to bacterial transport in wastewater infiltration basins with sandy, unstructured soils. C1 [Engstrom, Emma; Liu, Hui-Hai] Univ Calif Irvine, Lawrence Berkeley Natl Lab, Dept Hydrogeol, Irvine, CA USA. RP Engstrom, E (reprint author), KTH Royal Inst Technol, Dept Sustainable Dev, Environm Sci & Engn SEED, S-10044 Stockholm, Sweden. EM emmaeng@kth.se; hhliu@lbl.gov NR 46 TC 0 Z9 0 U1 2 U2 7 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1866-6280 EI 1866-6299 J9 ENVIRON EARTH SCI JI Environ. Earth Sci. PD SEP PY 2015 VL 74 IS 6 BP 4827 EP 4837 DI 10.1007/s12665-015-4483-7 PG 11 WC Environmental Sciences; Geosciences, Multidisciplinary; Water Resources SC Environmental Sciences & Ecology; Geology; Water Resources GA CQ3XM UT WOS:000360537700018 ER PT J AU Zhu, L Gong, HL Dai, ZX Xu, TB Su, XS AF Zhu, Lin Gong, Huili Dai, Zhenxue Xu, Tingbao Su, Xiaosi TI An integrated assessment of the impact of precipitation and groundwater on vegetation growth in arid and semiarid areas SO ENVIRONMENTAL EARTH SCIENCES LA English DT Article DE Spatial-temporal analysis; Groundwater; Vadose zone; Normalized difference vegetation index; Numerical simulation; Plant water uptake; Northern China ID PRIMARY PRODUCTIVITY; RIPARIAN VEGETATION; COMPETITION MODEL; SATELLITE DATA; GREAT-PLAINS; RIVER-BASIN; AVHRR-NDVI; WATER; RAINFALL; CHINA AB Increased demand for water resources together with the influence of climate change has degraded water conditions which support vegetation in many parts of the world, especially in arid and semiarid areas. This study develops an integrated framework to assess the impact of precipitation and groundwater on vegetation growth in the Xiliao River Plain of northern China. The integrated framework systematically combines remote sensing technology with water flow modeling in the vadose zone and field data analysis. The vegetation growth is quantitatively evaluated with the remote sensing data by the normalized difference vegetation index (NDVI) and the simulated plant water uptake rates. The correlations among precipitation, groundwater depth and NDVI are investigated using Pearson correlation equations. The results provide insights for understanding interactions between precipitation and groundwater and their contributions to vegetation growth. Strong correlations between groundwater depth, plant water uptake and NDVI are found in parts of the study area during a ten-year drought period. The numerical modeling results indicate that there is an increased correlation between the groundwater depth and vegetation growth and that groundwater significantly contributes to sustaining effective soil moisture for vegetation growth during the long drought period. Therefore, a decreasing groundwater table might pose a great threat to the survival of vegetation during a long drought period. C1 [Zhu, Lin; Gong, Huili] Capital Normal Univ, Coll Resources Environm & Tourism, Lab Cultivat Base Environm Proc & Digital Simulat, Beijing 100048, Peoples R China. [Zhu, Lin; Dai, Zhenxue] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA. [Xu, Tingbao] Australian Natl Univ, Fenner Sch Environm & Soc, Canberra, ACT 0200, Australia. [Su, Xiaosi] Jilin Univ, Coll Environm & Resources, Changchun 130021, Peoples R China. RP Su, XS (reprint author), Jilin Univ, Coll Environm & Resources, Changchun 130021, Peoples R China. EM daiz@lanl.gov; suxiaosi@163.com OI Dai, Zhenxue/0000-0002-0805-7621 FU National Natural Science [41201420, 41130744]; Beijing Nova Program [Z111106054511097]; Beijing Young Talent Plan FX This work was supported by National Natural Science (Nos. 41201420, 41130744), Beijing Nova Program (No. Z111106054511097) and Beijing Young Talent Plan. The authors are thankful to Xinyin Cui of the Songliao Water Resource Committee for providing the field data. NR 50 TC 6 Z9 6 U1 2 U2 43 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 1866-6280 EI 1866-6299 J9 ENVIRON EARTH SCI JI Environ. Earth Sci. PD SEP PY 2015 VL 74 IS 6 BP 5009 EP 5021 DI 10.1007/s12665-015-4513-5 PG 13 WC Environmental Sciences; Geosciences, Multidisciplinary; Water Resources SC Environmental Sciences & Ecology; Geology; Water Resources GA CQ3XM UT WOS:000360537700032 ER PT J AU Yang, YR Liang, Y Ghosh, A Song, YY Chen, H Tang, M AF Yang, Yurong Liang, Yan Ghosh, Amit Song, Yingying Chen, Hui Tang, Ming TI Assessment of arbuscular mycorrhizal fungi status and heavy metal accumulation characteristics of tree species in a lead-zinc mine area: potential applications for phytoremediation SO ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH LA English DT Article DE Phytoremediation; Arbuscular mycorrhizal fungi; Heavy metal accumulation; Tree species ID CONTAMINATED SOILS; CALCAREOUS SOIL; INDUSTRIAL-AREA; ORGANIC-MATTER; POLLUTED SOILS; SOUTH CHINA; PLANTS; PB; CD; CU AB To select suitable tree species associated with arbuscular mycorrhizal fungi (AMF) for phytoremediation of heavy metal (HM) contaminated area, we measured the AMF status and heavy metal accumulation in plant tissues in a lead-zinc mine area, Northwest China. All 15 tree species were colonized by AM fungi in our investigation. The mycorrhizal frequency (F%), mycorrhizal colonization intensity (M%) and spore density (SP) reduced concomitantly with increasing Pb and Zn levels; however, positive correlations were found between arbuscule density (A%) and soil total/DTPA-extractable Pb concentrations. The average concentrations of Pb, Zn, Cu and Cd in plant samples were 168.21, 96.61, 41.06, and 0.79 mg/kg, respectively. Populus purdomii Rehd. accumulated the highest concentrations of Zn (432.08 mg/kg) and Cu (140.85 mg/kg) in its leaves. Considerable amount of Pb (712.37 mg/kg) and Cd (3.86 mg/kg) were concentrated in the roots of Robinia pseudoacacia Linn. and Populus simonii Carr., respectively. Plants developed different strategies to survive in HM stress environment: translocating more essential metals (Zn and Cu) into the aerial parts, while retaining more toxic heavy metals (Pb and Cd) in the roots to protect the above-ground parts from damage. According to the translocation factor (TF), bioconcentration factor (BCF), growth rate and biomass production, five tree species (Ailanthus altissima (Mill.) Swingle, Cotinus coggygria Scop., P. simonii, P. purdomii, and R. pseudoacacia) were considered to be the most suitable candidates for phytoextraction and/or phytostabilization purposes. Redundancy analysis (RDA) showed that the efficiency of phytoremediation was enhanced by AM symbioses, and soil pH, Pb, Zn, and Cd levels were the main factors influencing the HM accumulation characteristics of plants. C1 [Yang, Yurong] Northwest A&F Univ, State Key Lab Soil Eros & Dryland Farming Loess P, Xianyang 712100, Shaanxi, Peoples R China. [Yang, Yurong; Song, Yingying; Chen, Hui; Tang, Ming] Northwest A&F Univ, Coll Forestry, Xianyang 712100, Shaanxi, Peoples R China. [Liang, Yan] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Phys Biosci Div, Berkeley, CA 94720 USA. [Ghosh, Amit] Indian Inst Technol, PK Sinha Ctr Bioenergy, Sch Energy Sci & Engn, Kharagpur 721302, W Bengal, India. RP Tang, M (reprint author), Northwest A&F Univ, Coll Forestry, Xianyang 712100, Shaanxi, Peoples R China. EM tangm@nwsuaf.edu.cn RI Liang, Yan/K-8199-2016 OI Liang, Yan/0000-0002-2144-1388 FU National Natural Science Foundation of China [31270639, 31170607, 31170567]; Program for Changjiang Scholars and Innovative Research Team in University of China [IRT1035] FX This research was financially supported by the National Natural Science Foundation of China (31270639, 31170607, and 31170567), Program for Changjiang Scholars and Innovative Research Team in University of China (IRT1035). We thank Dr. Jingxia Li (College of Forestry, Northwest A&F University, Yangling, Shaanxi 712100, China) for tree species identification. NR 93 TC 6 Z9 7 U1 9 U2 68 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 0944-1344 EI 1614-7499 J9 ENVIRON SCI POLLUT R JI Environ. Sci. Pollut. Res. PD SEP PY 2015 VL 22 IS 17 BP 13179 EP 13193 DI 10.1007/s11356-015-4521-8 PG 15 WC Environmental Sciences SC Environmental Sciences & Ecology GA CQ0TZ UT WOS:000360311500039 PM 25929455 ER PT J AU Gittelman, RM Hun, E Ay, F Madeoy, J Pennacchio, L Noble, WS Hawkins, RD Akey, JM AF Gittelman, Rachel M. Hun, Enna Ay, Ferhat Madeoy, Jennifer Pennacchio, Len Noble, William S. Hawkins, R. David Akey, Joshua M. TI Comprehensive identification and analysis of human accelerated regulatory DNA SO GENOME RESEARCH LA English DT Article ID TRANSCRIPTION FACTOR-BINDING; BIASED GENE CONVERSION; HUMAN GENOME; JUNK DNA; EVOLUTIONARY CHANGES; MOLECULAR EVOLUTION; POSITIVE SELECTION; NONCODING ELEMENTS; MAMMALIAN GENOMES; PROMOTER REGIONS AB It has long been hypothesized that changes in gene regulation have played an important role in human evolution, but regulatory DNA has been much more difficult to study compared with protein-coding regions. Recent large-scale studies have created genome-scale catalogs of DNase I hypersensitive sites (DHSs), which demark potentially functional regulatory DNA. To better define regulatory DNA that has been subject to human-specific adaptive evolution, we performed comprehensive evolutionary and population genetics analyses on over 18 million DHSs discovered in 130 cell types. We identified 524 DHSs that are conserved in nonhuman primates but accelerated in the human lineage (haDHS), and estimate that 70% of substitutions in haDHSs are attributable to positive selection. Through extensive computational and experimental analyses, we demonstrate that haDHSs are often active in brain or neuronal cell types; play an important role in regulating the expression of developmentally important genes, including many transcription factors such as SOX6, POU3F2, and HOX genes; and identify striking examples of adaptive regulatory evolution that may have contributed to human-specific phenotypes. More generally, our results reveal new insights into conserved and adaptive regulatory DNA in humans and refine the set of genomic substrates that distinguish humans from their closest living primate relatives. C1 [Gittelman, Rachel M.; Ay, Ferhat; Madeoy, Jennifer; Noble, William S.; Hawkins, R. David; Akey, Joshua M.] Univ Washington, Dept Genome Sci, Seattle, WA 98195 USA. [Hun, Enna; Hawkins, R. David] Univ Washington, Div Med Genet, Seattle, WA 98195 USA. [Pennacchio, Len] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94701 USA. RP Akey, JM (reprint author), Univ Washington, Dept Genome Sci, Seattle, WA 98195 USA. EM akeyj@uw.edu FU National Institute of General Medical Sciences (NIGMS) [GM110068]; National Science Foundation (NSF); National Human Genome Research Institute (NHGRI) [R01HG003988, U54HG006997]; Department of Energy, University of California [DE-AC02-05CH11231]; National Institutes of Health (NIH) [U41HG007000] FX This work was supported by the National Institute of General Medical Sciences (NIGMS) grant GM110068 to J.M.A. R.M.G. was supported by a National Science Foundation (NSF) graduate research fellowship. L.P. was supported by National Human Genome Research Institute (NHGRI) grants R01HG003988, and U54HG006997, and research was conducted at the E.O. Lawrence Berkeley National Laboratory and performed under Department of Energy Contract DE-AC02-05CH11231, University of California. W.S.N. was supported by National Institutes of Health (NIH) grant U41HG007000. NR 79 TC 10 Z9 10 U1 5 U2 18 PU COLD SPRING HARBOR LAB PRESS, PUBLICATIONS DEPT PI COLD SPRING HARBOR PA 1 BUNGTOWN RD, COLD SPRING HARBOR, NY 11724 USA SN 1088-9051 EI 1549-5469 J9 GENOME RES JI Genome Res. PD SEP PY 2015 VL 25 IS 9 BP 1245 EP 1255 DI 10.1101/gr.192591.115 PG 11 WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Genetics & Heredity SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology; Genetics & Heredity GA CQ6NK UT WOS:000360721000001 PM 26104583 ER PT J AU Kim, K Lees, JM AF Kim, Keehoon Lees, Jonathan M. TI Imaging volcanic infrasound sources using time reversal mirror algorithm SO GEOPHYSICAL JOURNAL INTERNATIONAL LA English DT Article DE Acoustic properties; Explosive volcanism; Volcano monitoring ID ULTRASONIC FIELDS; TOPOGRAPHY; LOCATION; WAVES AB We investigate the capability of Time Reversal Mirror (TRM) algorithm to image local acoustic sources (< 3.5 km) associated with complex, sustained volcanic eruptions. Accurate source localization for volcano infrasound (low-frequency acoustic waves) is often challenging due to pronounced volcanic topography and emergent arrivals of infrasound signals. While the accuracy of the conventional approaches (e.g. triangulation and semblance method) can be severely compromised by the complex volcanic settings, a TRM-based method may have the potential to properly image acoustic sources by the use of full waveform information and numerical modelling of the time-reversed wavefield. We apply the TRM algorithm to a pyroclastic-laden eruption (sustained for similar to 60 s) at Santiaguito Volcano, Guatemala, and show that an ordinary TRM operation can undergo significant reduction of its focusing power due to strong topographic propagation effects (e.g. reflection and diffraction). We propose a weighted imaging condition to compensate for complicated transmission loss of the time-reversed wavefield and demonstrate that the presented condition significantly improves the focusing quality of TRM in the presence of complex topography. The consequent TRM source images exhibit remarkable agreement with the visual observation of the eruption implying that the TRM method with a proper imaging condition can be used to localize and track acoustic sources associated with complex volcanic eruptions. C1 [Kim, Keehoon; Lees, Jonathan M.] Univ N Carolina, Dept Geol Sci, Chapel Hill, NC USA. RP Kim, K (reprint author), Lawrence Livermore Natl Lab, Atmosphere Earth & Energy Div, Livermore, CA 94550 USA. EM kim84@llnl.gov RI Kim, Keehoon/J-8279-2015 OI Kim, Keehoon/0000-0002-8635-0428 FU National Science Foundation [OIA1125185] FX The authors thank INSIVUMEH (Guatemala), the Policia Nacional Civil de Guatemala and the Instituto Guatemalteco de Turismo for their support with field experiment. They are grateful to Carene Larmat and an anonymous reviewer for their insightful comments. This research was supported by the National Science Foundation Grant OIA1125185. NR 35 TC 1 Z9 1 U1 1 U2 11 PU OXFORD UNIV PRESS PI OXFORD PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND SN 0956-540X EI 1365-246X J9 GEOPHYS J INT JI Geophys. J. Int. PD SEP PY 2015 VL 202 IS 3 BP 1663 EP 1676 DI 10.1093/gji/ggv237 PG 14 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA CQ5EG UT WOS:000360625500016 ER PT J AU Xin, SJ Guo, QL Sun, HB Zhang, BM Wang, JH Chen, C AF Xin, Shujun Guo, Qinglai Sun, Hongbin Zhang, Boming Wang, Jianhui Chen, Chen TI Cyber-Physical Modeling and Cyber-Contingency Assessment of Hierarchical Control Systems SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Coordinated secondary-voltage control (CSVC); cyber-contingency assessment (cyber-CA); cyber-physical system (CPS); hierarchical control; power system ID ENERGY-SYSTEMS; SECURITY; POWER; INFRASTRUCTURES; CHALLENGES AB Online closed-loop hierarchical control systems (HCSs) are widely used in power-system operation. Like typical cyber-physical systems, the contingencies on the cyber side of an HCS may lead to inappropriate control commands, which will influence the physical power system. To evaluate the degree to which these inappropriate control commands influence the power system, we propose a cyber-physical equivalent model for HCSs. In this model, the HCS cyber network is abstracted to a directed graph consisting of data nodes and directed branches, and connectivity is described by using a node-branch incidence matrix. Using this strategy, we can describe the general information flow in an HCS using mathematical equations on the basis of which quantitative evaluation can be carried out. Furthermore, by using existing operation records, several kinds of typical cyber-contingencies are also modeled on the basis of which cyber-contingency assessment (cyber-CA) can be implemented by using a model-based approach. Considering the computational efficiency, such an approach keeps only key characteristics of the information flow rather than all features of the cyber network. In the case study, a coordinated secondary-voltage control system is studied as an example. The physical impacts of various cyber-contingencies on different data transmission and processing modules are compared. The results show that the model-based method provides improved efficiency compared with conventional simulation-based methods while maintaining accuracy. C1 [Xin, Shujun; Guo, Qinglai; Sun, Hongbin; Zhang, Boming] Tsinghua Univ, Dept Elect Engn, State Key Lab Power Syst, Beijing 100084, Peoples R China. [Wang, Jianhui; Chen, Chen] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60049 USA. RP Xin, SJ (reprint author), Tsinghua Univ, Dept Elect Engn, State Key Lab Power Syst, Beijing 100084, Peoples R China. EM guoqinglai@tsinghua.edu.cn FU National Key Basic Research Program of China (973 Program) [2013CB228206]; National Science Fund for Distinguished Young Scholars [51025725]; National Science Foundation of China [51321005] FX This work was supported in part by the National Key Basic Research Program of China (973 Program) under Grant 2013CB228206, in part by the National Science Fund for Distinguished Young Scholars under Grant 51025725, and in part by the National Science Foundation of China under Grant 51321005. NR 29 TC 4 Z9 11 U1 8 U2 25 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 EI 1949-3061 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD SEP PY 2015 VL 6 IS 5 BP 2375 EP 2385 DI 10.1109/TSG.2014.2387381 PG 11 WC Engineering, Electrical & Electronic SC Engineering GA CQ2MW UT WOS:000360435900020 ER PT J AU Kang, CQ Zhou, TR Chen, QX Wang, JH Sun, YL Xia, Q Yan, HG AF Kang, Chongqing Zhou, Tianrui Chen, Qixin Wang, Jianhui Sun, Yanlong Xia, Qing Yan, Huaguang TI Carbon Emission Flow From Generation to Demand: A Network-Based Model SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Carbon emission flow (CEF); demand response; low carbon electricity; power networks; smart grid ID POWER-SYSTEMS; ENERGY; LOADS; REAL AB Clarification of the responsibility for carbon emission is fundamental in a carbon-constrained world. Existing statistical methods for carbon emission estimation usually attribute the emission responsibility to the generation side. However, a growing number of analysis across different sectors has pointed out that "consumers" rather than "producers" should be responsible for the CO2 emitted during the production. In power system, it is consumers that create the need for the combustion of fossil fuels and cause substantial carbon emission. In order to account carbon emission from the consumption-based perspective, carbon emission generated by various generators can be seen as a virtual attachment to the power flow and accumulated at the consumer's side. A novel analytical model for carbon emission flow (CEF) is proposed in this paper to quantify the carbon emission accompanying the power delivery process. The newly developed model of CEF can take into account the operational characteristics and the network features of power system, and elaborately characterize the relationship between power delivery and CEF. Some basic concepts of CEF in power networks are defined, and the fundamental characteristics and distribution principles of CEF are analyzed. Furthermore, a novel calculation model for CEF in power networks is proposed. A case study is conducted based on the IEEE 118 bus system to illustrate the calculation process and result of CEF in power system. C1 [Kang, Chongqing; Chen, Qixin; Sun, Yanlong; Xia, Qing] Tsinghua Univ, Dept Elect Engn, State Key Lab Power Syst, Beijing 100084, Peoples R China. [Zhou, Tianrui] Tsinghua Univ, Elect Planning & Design Inst, Beijing 100084, Peoples R China. [Wang, Jianhui] Argonne Natl Lab, Argonne, IL 60439 USA. [Yan, Huaguang] China Elect Power Res Inst, Beijing 100192, Peoples R China. RP Kang, CQ (reprint author), Tsinghua Univ, Dept Elect Engn, State Key Lab Power Syst, Beijing 100084, Peoples R China. EM cqkang@tsinghua.edu.cn; qxchen@mail.tsinghua.edu.cn RI Xia, Qing/A-6497-2016; Kang, Chongqing/A-6601-2016; Chen, Qixin/A-7831-2016 OI Xia, Qing/0000-0001-5238-9300; Kang, Chongqing/0000-0003-2296-8250; Chen, Qixin/0000-0002-3733-8641 FU National Natural Science Foundation of China [51325702, 51107059]; Scientific and Technical Project of State Grid FX This work was supported in part by the National Natural Science Foundation of China under Grant 51325702 and Grant 51107059, and in part by the Scientific and Technical Project of State Grid. NR 21 TC 1 Z9 2 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 EI 1949-3061 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD SEP PY 2015 VL 6 IS 5 BP 2386 EP 2394 DI 10.1109/TSG.2015.2388695 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA CQ2MW UT WOS:000360435900021 ER PT J AU Kara, EC Berges, M Hug, G AF Kara, Emre C. Berges, Mario Hug, Gabriela TI Impact of Disturbances on Modeling of Thermostatically Controlled Loads for Demand Response SO IEEE TRANSACTIONS ON SMART GRID LA English DT Article DE Energy management; energy storage; load modeling ID SYSTEMS AB Aggregations of thermostatically controlled loads (TCLs) have been shown to hold promise as demand response resources. However, the evaluation of these promises has relied on simulations of individual TCLs that make important assumptions about the thermal dynamics and properties of the loads, the end-user's interactions with individual TCLs and the disturbances to their operation. In this paper, we first propose a data-driven modeling strategy to simulate individual TCLs-specifically, household refrigeration units (HRUs)-that allows us to relax some of these assumptions and evaluate the validity of the approaches proposed to date. Specifically, we fit probability distributions to a year-long dataset of power measurements for HRUs and use these models to create more realistic simulations. We then derive the aggregate system equations using a bottomup approach that results in a more flexible [linear time invariant (LTI)] system. Finally, we quantify the plant-model mismatch and evaluate the proposed strategy with the more realistic simulation. Our results show that the effects of invalid assumptions about the disturbances and time-invariant properties of individual HRUs may be mitigated by a faster sampling of the state variables and that, when this is not possible, the proposed LTI system reduces the plant-model mismatch. C1 [Kara, Emre C.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA. [Berges, Mario] Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15213 USA. [Hug, Gabriela] Carnegie Mellon Univ, Dept Elect & Comp Engn, Pittsburgh, PA 15213 USA. RP Kara, EC (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Grid Integrat Grp, Berkeley, CA 94720 USA. EM eckara@lbl.gov FU HP Laboratories Innovation Research Program [CW267299]; Pennsylvania Infrastructure Technology Alliance FX This work was supported in part by the HP Laboratories Innovation Research Program under Grant CW267299, and in part by the Pennsylvania Infrastructure Technology Alliance. NR 24 TC 1 Z9 2 U1 1 U2 3 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1949-3053 EI 1949-3061 J9 IEEE T SMART GRID JI IEEE Trans. Smart Grid PD SEP PY 2015 VL 6 IS 5 BP 2560 EP 2568 DI 10.1109/TSG.2015.2406316 PG 9 WC Engineering, Electrical & Electronic SC Engineering GA CQ2MW UT WOS:000360435900040 ER PT J AU Dempsey, D Kelkar, S Davatzes, N Hickman, S Moos, D AF Dempsey, David Kelkar, Sharad Davatzes, Nicholas Hickman, Stephen Moos, Daniel TI Numerical modeling of injection, stress and permeability enhancement during shear stimulation at the Desert Peak Enhanced Geothermal System SO INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES LA English DT Article DE Desert Peak; Shear stimulation; Permeability enhancement; Thermal stress; Modeling ID FRACTURED POROUS ROCK; FLUID-FLOW; RESERVOIRS; DEFORMATION AB Creation of an Enhanced Geothermal System relies on stimulation of fracture permeability through self-propping shear failure that creates a complex fracture network with high surface area for efficient heat transfer. In 2010, shear stimulation was carried out in well 27-15 at Desert Peak geothermal field, Nevada, by injecting cold water at pressure less than the minimum principal stress. An order-of-magnitude improvement in well injectivity was recorded. Here, we describe a numerical model that accounts for injection-induced stress changes and permeability enhancement during this stimulation. We use the coupled thermo-hydrological-mechanical simulator FEHM to (i) construct a wellbore model for non-steady bottom-hole temperature and pressure conditions during the injection, and (ii) apply these pressures and temperatures as a source term in a numerical model of the stimulation. A Mohr-Coulomb failure criterion and empirical fracture permeability is developed to describe permeability evolution of the fractured rock. The numerical model is calibrated using laboratory measurements of material properties on representative core samples and wellhead records of injection pressure and mass flow during the shear stimulation. The model captures both the absence of stimulation at low wellhead pressure (WHP <= 1.7 and <=-2.4 MPa) as well as the timing and magnitude of injectivity rise at medium WHP (3.1 MPa). Results indicate that thermoelastic effects near the wellbore and the associated non-local stresses further from the well combine to propagate a failure front away from the injection well. Elevated WHP promotes failure, increases the injection rate, and cools the wellbore; however, as the overpressure drops off with distance, thermal and non-local stresses play an ongoing role in promoting shear failure at increasing distance from the well. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Dempsey, David; Kelkar, Sharad] Los Alamos Natl Lab, Los Alamos, NM USA. [Davatzes, Nicholas] Temple Univ, Philadelphia, PA 19122 USA. [Hickman, Stephen] USGS, Menlo Pk, CA USA. [Moos, Daniel] Baker Hughes Inc, Palo Alto, CA USA. RP Dempsey, D (reprint author), Stanford Univ, Dept Geophys, Stanford, CA 94305 USA. EM dempsey7@stanford.edu RI Dempsey, David/B-9115-2015 OI Dempsey, David/0000-0003-2135-5129 FU US DOE Office of Geothermal Technologies [GT-1000036-12_Revision 1]; US DOE through its CO sequestration RD program FX The authors thank Ezra Zemach for valuable discussions pertaining to Desert Peak field operations. Funding for this work was provided by US DOE Office of Geothermal Technologies under Work Authorization no. GT-1000036-12_Revision 1, The coupled flow and stress numerical simulation capabilities in FEHM applied for this work were developed at LANL under the Zero Emission Research & Technology (ZERT-II) project funded by US DOE through its CO sequestration R&D program. The authors thank Jonny Rutqvist and Robert Zimmerman for helpful comments that improved the manuscript. NR 50 TC 8 Z9 8 U1 6 U2 22 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1365-1609 EI 1873-4545 J9 INT J ROCK MECH MIN JI Int. J. Rock Mech. Min. Sci. PD SEP PY 2015 VL 78 BP 190 EP 206 DI 10.1016/j.ijrmms.2015.06.003 PG 17 WC Engineering, Geological; Mining & Mineral Processing SC Engineering; Mining & Mineral Processing GA CQ5IT UT WOS:000360637800020 ER PT J AU Zheng, JT Zheng, LG Liu, HH Ju, Y AF Zheng, Jiangtao Zheng, Liange Liu, Hui-Hai Ju, Yang TI Relationships between permeability, porosity and effective stress for low-permeability sedimentary rock SO INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES LA English DT Article DE Stress-dependent relationship; Low-permeability sedimentary rock; Two-part Hooke's model; Cubic law ID FRACTURED POROUS ROCK; CONFINING PRESSURE; GAS-PERMEABILITY; FLUID-FLOW; HYDRAULIC CONDUCTIVITY; TRANSPORT-PROPERTIES; WATER SATURATION; CUBIC LAW; SANDSTONE; COMPACTION AB As the effective stress increases, low-permeability rock undergoes fairly small porosity changes, but significant decrease in the permeability. Empirical relationships based on laboratory-measured data, typically exponential or power laws, have been proposed to describe the stress-permeability, stress-porosity, and permeability-porosity relationships. However, these approximations yield poor fitting in low effective stress ranges, or unreasonable prediction for certain effective stresses. In this study, we develop a series of theoretical models for the essential relationships among the porosity, permeability and the effective stresses for low-permeability sedimentary rock, based on the concept of Two-Part Hooke's Model (TPHM). The TPHM conceptualizes an intact rock into a soft part and a hard part, which comply with the natural-strain-based and engineering-strain-based Hooke's law, respectively. The derived relationships are validated by the experimental data from the literature. The comparisons show that the theoretical predictions agree well with the experimental results. The soft-part, comprising of only a small portion of the rock body, is responsible for the significant permeability reduction in low stress levels. The high stress-sensitivity of permeability is mainly attributed to the micro-crack (soft-part) closure in the intact rock. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Zheng, Jiangtao; Ju, Yang] China Univ Min & Technol, State Key Lab Coal Resources & Safe Min, Beijing 100033, Peoples R China. [Zheng, Jiangtao; Zheng, Liange; Ju, Yang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Liu, Hui-Hai] Aramco Res Ctr, Houston, TX 77084 USA. [Ju, Yang] China Univ Min & Technol, State Key Lab Geomech & Deep Underground Engn, Xuzhou 221006, Peoples R China. RP Ju, Y (reprint author), China Univ Min & Technol, State Key Lab Coal Resources & Safe Min, Beijing 100033, Peoples R China. EM juy@cumtb.edu.cn RI zheng, liange/B-9748-2011 OI zheng, liange/0000-0002-9376-2535 FU National Natural Science Fund for Distinguished Young Scholars of China [51125017]; National Natural Science Foundation of China [51374213]; National Basic Research Program of China [2010CB226804, 2011CB201201]; Office of Nuclear Energy, of the U.S. Department of Energy [DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory, USA FX We thank Jia-Jyun Dong from National Central University, Taiwan, for kindly providing their data sets used in Section 5 of this paper. We are also grateful to the financial support of the National Natural Science Fund for Distinguished Young Scholars of China (Grant 51125017), the National Natural Science Foundation of China (Grant 51374213), and the National Basic Research Program of China (Grants 2010CB226804 and 2011CB201201) for the involvement of Yang Ju and Jiangtao Zheng in this work. Funding for the involvement of Liange Zheng in this work was provided by the Used Fuel Disposition Campaign, Office of Nuclear Energy, of the U.S. Department of Energy under Contract Number DE-AC02-05CH11231 with Lawrence Berkeley National Laboratory, USA, Hui-Hai Liu also would like to thank the management of Aramco Research Center (Houston) for its approval to publish this work. NR 70 TC 4 Z9 5 U1 6 U2 42 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1365-1609 EI 1873-4545 J9 INT J ROCK MECH MIN JI Int. J. Rock Mech. Min. Sci. PD SEP PY 2015 VL 78 BP 304 EP 318 DI 10.1016/j.ijrmms.2015.04.025 PG 15 WC Engineering, Geological; Mining & Mineral Processing SC Engineering; Mining & Mineral Processing GA CQ5IT UT WOS:000360637800030 ER PT J AU Urquhart, A Bauer, S AF Urquhart, Alexander Bauer, Stephen TI Experimental determination of single-crystal halite thermal conductivity, diffusivity and specific heat from-75 degrees C to 300 degrees C SO INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES LA English DT Article ID TEMPERATURE; DEPENDENCE; ROCKS; AIR C1 [Urquhart, Alexander; Bauer, Stephen] Sandia Natl Labs, Geomech Dept, Albuquerque, NM 87185 USA. RP Bauer, S (reprint author), Sandia Natl Labs, Geomech Dept, POB 5800, Albuquerque, NM 87185 USA. EM sjbauer@sandia.gov OI Urquhart, Alexander/0000-0002-3953-0880 FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000] FX This work was completed in the Geomechanics Laboratory 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 9 TC 4 Z9 4 U1 0 U2 1 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 1365-1609 EI 1873-4545 J9 INT J ROCK MECH MIN JI Int. J. Rock Mech. Min. Sci. PD SEP PY 2015 VL 78 BP 350 EP 352 DI 10.1016/j.ijrmms.2015.04.007 PG 3 WC Engineering, Geological; Mining & Mineral Processing SC Engineering; Mining & Mineral Processing GA CQ5IT UT WOS:000360637800034 ER PT J AU Lo, J Zheng, TY Olson, DG Ruppertsberger, N Tripathi, SA Guss, AM Lynd, LR AF Lo, Jonathan Zheng, Tianyong Olson, Daniel G. Ruppertsberger, Natalie Tripathi, Shital A. Guss, Adam M. Lynd, Lee R. TI Deletion of nfnAB in Thermoanaerobacterium saccharolyticum and Its Effect on Metabolism SO JOURNAL OF BACTERIOLOGY LA English DT Article ID CLOSTRIDIUM-THERMOCELLUM; ETHANOL-PRODUCTION; THERMOPHILIC BACTERIA; ALCOHOL DEHYDROGENASES; BIFUNCTIONAL ALCOHOL; HYDROGENASE; YIELDS; THERMOHYDROSULFURICUM; PURIFICATION; TOLERANCE AB NfnAB catalyzes the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP(+). The NfnAB complex has been hypothesized to be the main enzyme for ferredoxin oxidization in strains of Thermoanaerobacterium saccharolyticum engineered for increased ethanol production. NfnAB complex activity was detectable in crude cell extracts of T. saccharolyticum. Activity was also detected using activity staining of native PAGE gels. The nfnAB gene was deleted in different strains of T. saccharolyticum to determine its effect on end product formation. In wild-type T. saccharolyticum, deletion of nfnAB resulted in a 46% increase in H-2 formation but otherwise little change in other fermentation products. In two engineered strains with 80% theoretical ethanol yield, loss of nfnAB caused two different responses: in one strain, ethanol yield decreased to about 30% of the theoretical value, while another strain had no change in ethanol yield. Biochemical analysis of cell extracts showed that the Delta nfnAB strain with decreased ethanol yield had NADPH-linked alcohol dehydrogenase (ADH) activity, while the Delta nfnAB strain with unchanged ethanol yield had NADH-linked ADH activity. Deletion of nfnAB caused loss of NADPH-linked ferredoxin oxidoreductase activity in all cell extracts. Significant NADH-linked ferredoxin oxidoreductase activity was seen in all cell extracts, including those that had lost nfnAB. This suggests that there is an unidentified NADH: ferredoxin oxidoreductase (distinct from nfnAB) playing a role in ethanol formation. The NfnAB complex plays a key role in generating NADPH in a strain that had become reliant on NADPH-ADH activity. IMPORTANCE Thermophilic anaerobes that can convert biomass-derived sugars into ethanol have been investigated as candidates for biofuel formation. Many anaerobes have been genetically engineered to increase biofuel formation; however, key aspects of metabolism remain unknown and poorly understood. One example is the mechanism for ferredoxin oxidation and transfer of electrons to NAD(P)(+). The electron-bifurcating enzyme complex NfnAB is known to catalyze the reversible transfer of electrons from reduced ferredoxin and NADH to 2 NADP(+) and is thought to play key roles linking NAD(P)(H) metabolism with ferredoxin metabolism. We report the first deletion of nfnAB and demonstrate a role for NfnAB in metabolism and ethanol formation in Thermoanaerobacterium saccharolyticum and show that this may be an important feature among other thermophilic ethanologenic anaerobes. C1 [Lo, Jonathan; Zheng, Tianyong; Lynd, Lee R.] Dartmouth Coll, Dept Biol Sci, Hanover, NH 03755 USA. [Olson, Daniel G.; Ruppertsberger, Natalie; Lynd, Lee R.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA. [Tripathi, Shital A.] Total New Energies USA Inc, Emeryville, CA USA. [Guss, Adam M.; Lynd, Lee R.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN USA. [Lo, Jonathan; Zheng, Tianyong; Olson, Daniel G.; Ruppertsberger, Natalie; Guss, Adam M.; Lynd, Lee R.] BioEnergy Sci Ctr, Oak Ridge, TN USA. RP Lynd, LR (reprint author), Dartmouth Coll, Dept Biol Sci, Hanover, NH 03755 USA. EM Lee.R.Lynd@Dartmouth.edu RI Guss, Adam/A-6204-2011 OI Guss, Adam/0000-0001-5823-5329 FU Office of Biological and Environmental Research in the DOE Office of Science; Dartmouth College [4000115284, DE-AC05-00OR22725]; U.S. Department of Energy FX The BioEnergy Science Center is a U.S. Department of Energy (DOE) Bioenergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science. This paper was authored by Dartmouth College under subcontract number 4000115284 and contract number DE-AC05-00OR22725 with the U.S. Department of Energy. NR 37 TC 7 Z9 7 U1 0 U2 7 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 SEP PY 2015 VL 197 IS 18 BP 2920 EP 2929 DI 10.1128/JB.00347-15 PG 10 WC Microbiology SC Microbiology GA CQ6KH UT WOS:000360712700003 PM 26124241 ER PT J AU Berg, LK Riihimaki, LD Qian, Y Yan, HP Huang, MY AF Berg, Larry K. Riihimaki, Laura D. Qian, Yun Yan, Huiping Huang, Maoyi TI The Low-Level Jet over the Southern Great Plains Determined from Observations and Reanalyses and Its Impact on Moisture Transport SO JOURNAL OF CLIMATE LA English DT Article DE North America; Jets; Moisture; moisture budget; Water vapor; Reanalysis data ID CENTRAL UNITED-STATES; RADIANCE INTERFEROMETER AERI; ATMOSPHERIC MOISTURE; WATER-VAPOR; REGIONAL REANALYSIS; NASA/DAO REANALYSES; SLOPING TERRAIN; ENERGY BUDGETS; CLIMATOLOGY; PRECIPITATION AB This study utilizes six commonly used reanalysis products, including the NCEP-Department of Energy Reanalysis 2 (NCEP2), NCEP Climate Forecast System Reanalysis (CFSR), ECMWF interim reanalysis (ERA-Interim), Japanese 25-year Reanalysis Project (JRA-25), Modern-Era Retrospective Analysis for Research and Applications (MERRA), and North American Regional Reanalysis (NARR), to evaluate features of the southern Great Plains low-level jet (LLJ) above the U.S. Department of Energy's Atmospheric Radiation Measurement Program (ARM) Climate Research Facility (ACRF) Southern Great Plains site. Two sets of radiosonde data are utilized: the six-week Midlatitude Continental Convective Clouds Experiment (MC3E) and a 10-yr period spanning 2001 through 2010. All six reanalyses are compared to MC3E data, while only the NARR, MERRA, and CFSR are compared to the 10-yr data. The reanalyses are able to represent most aspects of the composite LLJ profile, although there is a tendency for each reanalysis to overestimate the wind speed between the nose of the LLJ (at approximately 900 mb) and a pressure level of 700 mb. There are large discrepancies in the number of LLJs observed and derived from the reanalysis, particularly for strong LLJs, leading to an underestimate of the moisture transport associated with LLJs. When the 10-yr period is considered, the NARR and CFSR overestimate and MERRA underestimates the total moisture transport, but all three underestimate the transport associated with strong LLJs by factors of 1.4, 2.0, and 2.7 for CFSR, NARR, and MERRA, respectively. During MC3E there were differences in the patterns of moisture convergence and divergence, but the patterns are more consistent during the 10-yr period. C1 [Berg, Larry K.; Riihimaki, Laura D.; Qian, Yun; Yan, Huiping; Huang, Maoyi] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Berg, LK (reprint author), Pacific NW Natl Lab, POB 999 MSIN K9-30, Richland, WA 99352 USA. EM larryberg@pnnl.gov RI qian, yun/E-1845-2011; Berg, Larry/A-7468-2016; Measurement, Global/C-4698-2015; OI Berg, Larry/0000-0002-3362-9492; Huang, Maoyi/0000-0001-9154-9485 FU Office of Science of the U.S. Department of Energy as part of the Earth System Modeling program; DOE by Battelle Memorial Institute [DE-AC05-76RLO1830] FX This research was supported by the Office of Science of the U.S. Department of Energy as part of the Earth System Modeling program and used data from the ACRF. The Pacific Northwest National Laboratory is operated for the DOE by Battelle Memorial Institute under Contract DE-AC05-76RLO1830. NR 53 TC 3 Z9 3 U1 4 U2 13 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 SEP PY 2015 VL 28 IS 17 BP 6682 EP 6706 DI 10.1175/JCLI-D-14-00719.1 PG 25 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CQ4QW UT WOS:000360590700006 ER PT J AU Lu, J Chen, G Leung, LR Burrows, DA Yang, Q Sakaguchi, K Hagos, S AF Lu, Jian Chen, Gang Leung, L. Ruby Burrows, D. Alex Yang, Qing Sakaguchi, Koichi Hagos, Samson TI Toward the Dynamical Convergence on the Jet Stream in Aquaplanet AGCMs SO JOURNAL OF CLIMATE LA English DT Article DE Advection; Mixing; Climate models; Diagnostics; General circulation models; Numerical analysis; modeling ID MULTIRESOLUTION MODELING APPROACH; CENTROIDAL VORONOI TESSELLATIONS; COMMUNITY-ATMOSPHERIC-MODEL; SPECTRAL TRANSFORM MODEL; AMPLITUDE WAVE ACTIVITY; PRECIPITATION EXTREMES; HORIZONTAL RESOLUTION; VERSION 3; 2-DIMENSIONAL TURBULENCE; EFFECTIVE DIFFUSIVITY AB Systematic sensitivity of the jet position and intensity to horizontal model resolution is identified in several aquaplanet AGCMs, with the coarser resolution producing a more equatorward eddy-driven jet and a stronger upper-tropospheric jet intensity. As the resolution of the models increases to 50 km or finer, the jet position and intensity show signs of convergence within each model group. The mechanism for this convergence behavior is investigated using a hybrid Eulerian-Lagrangian finite-amplitude wave activity budget developed for the upper-tropospheric absolute vorticity. The results suggest that the poleward shift of the eddy-driven jet with higher resolution can be attributed to the smaller effective diffusivity of the model in the midlatitudes that allows more wave activity to survive the dissipation and to reach the subtropical critical latitude for wave breaking. The enhanced subtropical wave breaking and associated irreversible vorticity mixing act to maintain a more poleward peak of the vorticity gradient, and thus a more poleward jet. Being overdissipative, the coarse-resolution AGCMs misrepresent the nuanced nonlinear aspect of the midlatitude eddy-mean flow interaction, giving rise to the equatorward bias of the eddy-driven jet. In accordance with the asymptotic behavior of effective diffusivity of Batchelor turbulence in the large Peclet number limit, the upper-tropospheric effective diffusivity of the aquaplanet AGCMs displays signs of convergence in the midlatitude toward a value of approximately 10(7) m(2) s(-1) for the delta(2) diffusion. This provides a dynamical underpinning for the convergence of the jet stream observed in these AGCMs at high resolution. C1 [Lu, Jian; Leung, L. Ruby; Yang, Qing; Sakaguchi, Koichi; Hagos, Samson] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA. [Chen, Gang; Burrows, D. Alex] Cornell Univ, Dept Earth & Atmospher Sci, Ithaca, NY USA. RP Lu, J (reprint author), 902 Battelle Blvd,POB 999,MSIN K9-30, Richland, WA 99352 USA. EM jian.lu@pnnl.gov RI Chen, Gang/I-3305-2012 OI Chen, Gang/0000-0003-4934-1909 FU Office of Science of the U.S. Department of Energy as part of the Regional and Global Climate Modeling Program; DOE by Battelle Memorial Institute [DE-AC05-76RL01830]; NSF [ATM-1064079]; DOE [DE-FOA-0001036] FX This manuscript benefited greatly from the very constructive comments of Edwin Gerber during the review process. This study is supported by the Office of Science of the U.S. Department of Energy as part of the Regional and Global Climate Modeling Program. PNNL is operated for DOE by Battelle Memorial Institute under Contract DE-AC05-76RL01830. GC and DAB are supported by NSF Grant ATM-1064079 and DOE Grant DE-FOA-0001036. NR 63 TC 6 Z9 6 U1 0 U2 6 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 SEP PY 2015 VL 28 IS 17 BP 6763 EP 6782 DI 10.1175/JCLI-D-14-00761.1 PG 20 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CQ4QW UT WOS:000360590700010 ER PT J AU Berlin, S Carroll, EC Newman, ZL Okada, HO Quinn, CM Kallman, B Rockwell, NC Martin, SS Lagarias, JC Isacoff, EY AF Berlin, Shai Carroll, Elizabeth C. Newman, Zachary L. Okada, Hitomi O. Quinn, Carson M. Kallman, Benjamin Rockwell, Nathan C. Martin, Shelley S. Lagarias, J. Clark Isacoff, Ehud Y. TI Photoactivatable genetically encoded calcium indicators for targeted neuronal imaging SO NATURE METHODS LA English DT Article ID GREEN FLUORESCENT PROTEIN; CA2+ INDICATORS; DROSOPHILA BRAIN; NERVOUS-SYSTEM; 2-PHOTON; EXCITATION; RECEPTOR; PROBE; OPTOGENETICS; POTENTIALS AB Circuit mapping requires knowledge of both structural and functional connectivity between cells. Although optical tools have been made to assess either the morphology and projections of neurons or their activity and functional connections, few probes integrate this information. We have generated a family of photoactivatable genetically encoded Ca2+ indicators that combines attributes of high-contrast photolabeling with high-sensitivity Ca2+ detection in a single-color protein sensor. We demonstrated in cultured neurons and in fruit fly and zebrafish larvae how single cells could be selected out of dense populations for visualization of morphology and high signal-to-noise measurements of activity, synaptic transmission and connectivity. Our design strategy is transferrable to other sensors based on circularly permutated GFP (cpGFP). C1 [Berlin, Shai; Carroll, Elizabeth C.; Newman, Zachary L.; Okada, Hitomi O.; Quinn, Carson M.; Kallman, Benjamin; Isacoff, Ehud Y.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA. [Berlin, Shai; Kallman, Benjamin; Isacoff, Ehud Y.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA. [Rockwell, Nathan C.; Martin, Shelley S.; Lagarias, J. Clark] Univ Calif Davis, Dept Mol & Cellular Biol, Davis, CA 95616 USA. [Isacoff, Ehud Y.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. RP Isacoff, EY (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA. EM ehud@berkeley.edu RI Lagarias, J Clark/L-3139-2013; OI Lagarias, J Clark/0000-0002-2093-0403; Berlin, shai/0000-0002-5153-4876 FU US National Science Foundation (NSF) Graduate Research Fellowship [1106400]; NSF Major Research Instrumentation [1041078]; US National Institute of General Medical Sciences [R01 GM068552]; US National Institutes of Health Nanomedicine Development Center for the Optical Control of Biological Function [2PN2EY01824] FX We thank C. Stanley and Z. Fu for help with molecular biology, H. Aaron for technical help with microscopy and C. Chang for fluorimeter use. We also thank R.Y. Tsien (University of California, San Diego) for the pRSETB vector, J.L. Bruses (University of Kansas) for the generous gift of the mnx1-GAL4 construct and D. Friedmann for generating the mnx1-GAL4 transgenic zebrafish line. The work was supported by US National Science Foundation (NSF) Graduate Research Fellowship (1106400; Z.L.N.), NSF Major Research Instrumentation (1041078; E.Y.I.), US National Institute of General Medical Sciences (R01 GM068552; J.C.L.) and US National Institutes of Health Nanomedicine Development Center for the Optical Control of Biological Function (2PN2EY01824; E.Y.I.). NR 54 TC 12 Z9 13 U1 7 U2 50 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 SEP PY 2015 VL 12 IS 9 BP 852 EP + DI 10.1038/NMETH.3480 PG 10 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA CQ4PI UT WOS:000360586700031 PM 26167640 ER PT J AU Jackson, RN McCoy, AJ Terwilliger, TC Read, RJ Wiedenheft, B AF Jackson, Ryan N. McCoy, Airlie J. Terwilliger, Thomas C. Read, Randy J. Wiedenheft, Blake TI X-ray structure determination using low-resolution electron microscopy maps for molecular replacement SO NATURE PROTOCOLS LA English DT Article ID GUIDED SURVEILLANCE COMPLEX; CRYSTAL-STRUCTURE; 20S PROTEASOME; CRYSTALLOGRAPHY; RNA; SOFTWARE; SYSTEM; MODEL AB Structures of multisubunit macromolecular machines are primarily determined either by electron microscopy (EM) or by X-ray crystallography. In many cases, a structure for a complex can be obtained at low resolution (at a coarse level of detail) with EM and at a higher resolution (with finer detail) by X-ray crystallography. The integration of these two structural techniques is becoming increasingly important for the generation of atomic models of macromolecular complexes. A low-resolution EM image can be a powerful tool for obtaining the 'phase' information that is missing from an X-ray crystallography experiment; however, integration of EM and X-ray diffraction data has been technically challenging. Here we present a step-by-step protocol that explains how low-resolution EM maps can be placed in the crystallographic unit cell by molecular replacement, and how initial phases computed from the placed EM density are extended to high resolution by averaging maps over noncrystallographic symmetry. As the resolution gap between EM and X-ray crystallography continues to narrow, the use of EM maps to help with X-ray crystal structure determination, as described in this protocol, will become increasingly effective. C1 [Jackson, Ryan N.; Wiedenheft, Blake] Montana State Univ, Dept Microbiol & Immunol, Bozeman, MT 59717 USA. [McCoy, Airlie J.; Read, Randy J.] Univ Cambridge, Dept Haematol, Cambridge Inst Med Res, Cambridge, England. [Terwilliger, Thomas C.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA. RP Wiedenheft, B (reprint author), Montana State Univ, Dept Microbiol & Immunol, Bozeman, MT 59717 USA. EM bwiedenheft@gmail.com RI Read, Randy/L-1418-2013; Terwilliger, Thomas/K-4109-2012 OI Read, Randy/0000-0001-8273-0047; Terwilliger, Thomas/0000-0001-6384-0320 FU National Research Service Award postdoctoral fellowship from the US National Institutes of Health (NIH) [F32 GM108436]; NIH [GM063210]; Principal Research Fellowship from the Wellcome Trust [082961/Z/07/Z]; National Science Foundation EPSCoR [EPS-110134]; M.J. Murdock Charitable Trust; Montana State University Agricultural Experimental Station; NIH IDeA Program COBRE, an R01 [GM110732, GM108888] FX R.N.J. is supported by the National Research Service Award postdoctoral fellowship (F32 GM108436) from the US National Institutes of Health (NIH). R.J.R. and T.C.T. are supported by a grant (GM063210) from the NIH. R.J.R. is supported by a Principal Research Fellowship from the Wellcome Trust (grant no. 082961/Z/07/Z). Research in the Wiedenheft lab is supported by the NIH IDeA Program COBRE (GM110732), an R01 to B.W. (GM108888), the National Science Foundation EPSCoR (EPS-110134), the M.J. Murdock Charitable Trust and the Montana State University Agricultural Experimental Station. NR 23 TC 4 Z9 4 U1 1 U2 9 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1754-2189 EI 1750-2799 J9 NAT PROTOC JI Nat. Protoc. PD SEP PY 2015 VL 10 IS 9 BP 1275 EP 1284 DI 10.1038/nprot.2015.069 PG 10 WC Biochemical Research Methods SC Biochemistry & Molecular Biology GA CQ3HQ UT WOS:000360493200001 PM 26226459 ER PT J AU Aberg, S Carlsson, BG Dossing, T Moller, P AF Aberg, S. Carlsson, B. G. Dossing, Th. Moller, P. TI The role of seniority-zero states in nuclear level densities SO NUCLEAR PHYSICS A LA English DT Article DE Level-density; Seniority-zero states; Spin-distribution; 0(+)-states ID MODEL AB At low excitation energies seniority-zero states dominate the level density of K = 0 bands in deformed even even nuclei, while they play no role at higher excitation energies. We describe the level densities in a Fermi-gas model as well as in a combinatorial level-density model and compare to detailed experimental data for some rare-earth nuclei. An explanation is provided for recent observations of an odd even staggering in the spin-distribution function as an effect of r-symmetry of wave functions for deformed nuclei. The structure of 0(+) states in deformed nuclei is discussed in the model and compared to data, stressing the role of the seniority quantum number. The Fermi-gas model is utilized to obtain an overview of the odd even staggering phenomenon in other mass regions. Odd even staggering in spherical nuclei, appearing in open-shell nuclei, is briefly discussed as caused by fermion exchange symmetry. (C) 2015 Elsevier B.V. All rights reserved. C1 [Aberg, S.; Carlsson, B. G.] Lund Univ, Math Phys, S-22100 Lund, Sweden. [Dossing, Th.] Niels Bohr Inst, DK-2100 Copenhagen, Denmark. [Moller, P.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. RP Aberg, S (reprint author), Lund Univ, Math Phys, POB 118, S-22100 Lund, Sweden. EM sven.aberg@matfys.lth.se OI Moller, Peter/0000-0002-5848-3565 FU Swedish Natural Science Research Council (VR); National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory [DE-AC52-06NA25396] FX S.A. and B.G.C. thank the Swedish Natural Science Research Council (VR) for support. P.M. thanks the division of Mathematical Physics, Lund University, for hospitality during several visits. The work of P.M. was carried out under the auspices of the National Nuclear Security Administration of the U.S. Department of Energy at Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. NR 20 TC 1 Z9 1 U1 2 U2 7 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0375-9474 EI 1873-1554 J9 NUCL PHYS A JI Nucl. Phys. A PD SEP PY 2015 VL 941 BP 97 EP 120 DI 10.1016/j.nuclphysa.2015.05.009 PG 24 WC Physics, Nuclear SC Physics GA CQ3PO UT WOS:000360515100008 ER PT J AU Biswas, KH Hartman, KL Yu, CH Harrison, OJ Song, H Smith, AW Huang, WYC Lin, WC Guo, ZH Padmanabhan, A Troyanovsky, SM Dustin, ML Shapiro, L Honig, B Zaidel-Bar, R Groves, JT AF Biswas, Kabir H. Hartman, Kevin L. Yu, Cheng-han Harrison, Oliver J. Song, Hang Smith, Adam W. Huang, William Y. C. Lin, Wan-Chen Guo, Zhenhuan Padmanabhan, Anup Troyanovsky, Sergey M. Dustin, Michael L. Shapiro, Lawrence Honig, Barry Zaidel-Bar, Ronen Groves, Jay T. TI E-cadherin junction formation involves an active kinetic nucleation process SO PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA LA English DT Article DE cadherin; diffusion; adhesion; nucleation; bilayer ID SUPPORTED LIPID-BILAYERS; FLUORESCENCE CORRELATION SPECTROSCOPY; SINGLE-PARTICLE TRACKING; LIVING CELL-MEMBRANE; IMMUNOLOGICAL SYNAPSE; CLASSICAL CADHERINS; ADHERENS JUNCTIONS; LATERAL DIFFUSION; PATTERN-FORMATION; EPITHELIAL-CELLS AB Epithelial (E)-cadherin-mediated cell-cell junctions play important roles in the development and maintenance of tissue structure in multicellular organisms. E-cadherin adhesion is thus a key element of the cellular microenvironment that provides both mechanical and biochemical signaling inputs. Here, we report in vitro reconstitution of junction-like structures between native E-cadherin in living cells and the extracellular domain of E-cadherin (E-cad-ECD) in a supported membrane. Junction formation in this hybrid live cell-supported membrane configuration requires both active processes within the living cell and a supported membrane with low E-cad-ECD mobility. The hybrid junctions recruit a-catenin and exhibit remodeled cortical actin. Observations suggest that the initial stages of junction formation in this hybrid system depend on the trans but not the cis interactions between E-cadherin molecules, and proceed via a nucleation process in which protrusion and retraction of filopodia play a key role. C1 [Biswas, Kabir H.; Hartman, Kevin L.; Yu, Cheng-han; Guo, Zhenhuan; Padmanabhan, Anup; Zaidel-Bar, Ronen; Groves, Jay T.] Natl Univ Singapore, Mechanobiol Inst, Singapore 117411, Singapore. [Hartman, Kevin L.; Huang, William Y. C.; Groves, Jay T.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA. [Harrison, Oliver J.; Song, Hang; Shapiro, Lawrence; Honig, Barry] Columbia Univ, Dept Biochem & Mol Biophys, New York, NY 10032 USA. [Harrison, Oliver J.; Song, Hang; Honig, Barry] Columbia Univ, Howard Hughes Med Inst, New York, NY 10032 USA. [Harrison, Oliver J.; Song, Hang; Shapiro, Lawrence; Honig, Barry] Columbia Univ, Ctr Computat Biol & Bioinformat, New York, NY 10032 USA. [Smith, Adam W.; Lin, Wan-Chen; Groves, Jay T.] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA. [Troyanovsky, Sergey M.] Northwestern Univ, Feinberg Sch Med, Dept Dermatol, Chicago, IL 60611 USA. [Dustin, Michael L.] Univ Oxford, Nuffield Dept Orthopaed Rheumatol & Musculoskelet, Kennedy Inst, Headington OX3 7FY, England. [Zaidel-Bar, Ronen] Natl Univ Singapore, Dept Biomed Engn, Singapore 117411, Singapore. [Groves, Jay T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Groves, Jay T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. RP Honig, B (reprint author), Columbia Univ, Dept Biochem & Mol Biophys, 630 W 168th St, New York, NY 10032 USA. EM bh6@cumc.columbia.edu; biezbr@nus.edu.sg; jtgroves@lbl.gov RI Smith, Adam/B-7156-2016; OI Smith, Adam/0000-0001-5216-9017; Zaidel-Bar, Ronen/0000-0002-1374-5007; Biswas, Kabir/0000-0001-9194-4127; Padmanabhan, Anup/0000-0001-6007-6929; Dustin, Michael/0000-0003-4983-6389 FU National Research Foundation (NRF) through Mechanobiology Institute, National University of Singapore; NRF Competitive Research Programme (CRP) Grant [CRP001-084]; National Research Foundation Singapore under NRF fellowship [NRF-RF2009-RF001-074]; National Institutes of Health [AI043542]; Principal Research fellowship - Wellcome Trust [100262/Z/12/Z]; Kennedy Trust for Rheumatology; US National Institutes of Health [R01 GM062270, AR44016]; National Science Foundation [MCB-1412472] FX This work was supported by National Research Foundation (NRF) through the Mechanobiology Institute, National University of Singapore and NRF Competitive Research Programme (CRP) Grant CRP001-084. R.Z.-B. was supported by the National Research Foundation Singapore under its NRF fellowship (NRF-RF2009-RF001-074). M.L.D. was supported by the National Institutes of Health (AI043542) and a Principal Research fellowship (100262/Z/12/Z) funded by the Wellcome Trust and the Kennedy Trust for Rheumatology. This work was also supported in part by the US National Institutes of Health (R01 GM062270 to L.S. and AR44016 to S.M.T.) and the National Science Foundation (MCB-1412472 to B.H.). NR 77 TC 18 Z9 18 U1 5 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 SEP 1 PY 2015 VL 112 IS 35 BP 10932 EP 10937 DI 10.1073/pnas.1513775112 PG 6 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA CQ1TV UT WOS:000360383200046 PM 26290581 ER PT J AU Bevelhimer, MS Mcmanamay, RA O'Connor, B AF Bevelhimer, M. S. Mcmanamay, R. A. O'Connor, B. TI Characterizing Sub-Daily Flow Regimes: Implications of Hydrologic Resolution on Ecohydrology Studies SO RIVER RESEARCH AND APPLICATIONS LA English DT Article DE instream flow; hydropower; peaking; sub-daily ID TROUT SALMO-TRUTTA; JUVENILE ATLANTIC SALMON; FISH ASSEMBLAGE; UNITED-STATES; RIVER; STREAMS; HABITAT; HYDROPEAKING; VARIABILITY; DISCHARGE AB Natural variability in flow is a primary factor controlling geomorphic and ecological processes in riverine ecosystems. Within the hydropower industry, there is growing pressure from environmental groups and natural resource managers to change reservoir releases from daily peaking to run-of-river operations on the basis of the assumption that downstream biological communities will improve under a more natural flow regime. In this paper, we discuss the importance of assessing sub-daily flows for understanding the physical and ecological dynamics within river systems. We present a variety of metrics for characterizing sub-daily flow variation and use these metrics to evaluate general trends among streams affected by peaking hydroelectric projects, run-of-river projects and streams that are largely unaffected by flow altering activities. Univariate and multivariate techniques were used to assess similarity among different stream types on the basis of these sub-daily metrics. For comparison, similar analyses were performed using analogous metrics calculated with mean daily flow values. Our results confirm that sub-daily flow metrics reveal variation among and within streams that are not captured by daily flow statistics. Using sub-daily flow statistics, we were able to quantify the degree of difference between unaltered and peaking streams and the amount of similarity between unaltered and run-of-river streams. The sub-daily statistics were largely uncorrelated with daily statistics of similar scope. On short temporal scales, sub-daily statistics reveal the relatively constant nature of unaltered stream reaches and the highly variable nature of hydropower-affected streams, whereas daily statistics show just the opposite over longer temporal scales. Published 2014. This article is a U.S. Government work and is in the public domain in the USA. C1 [Bevelhimer, M. S.; Mcmanamay, R. A.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37922 USA. [O'Connor, B.] Argonne Natl Lab, Div Environm Sci, Argonne, IL 60439 USA. RP Bevelhimer, MS (reprint author), Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37922 USA. EM bevelhimerms@ornl.gov FU US Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy, Wind and Water Power Program; DOE [DE-AC05-00OR22725] FX The authors have no conflicting interests or relationships, financial or otherwise, that influenced our objectivity in the preparation of this paper. S. Hetrick and C. DeRolph provided valuable comments on an earlier version of this manuscript. This research was funded by the US Department of Energy's (DOE) Office of Energy Efficiency and Renewable Energy, Wind and Water Power Program. Oak Ridge National Laboratory is managed by UT-Battelle, LLC, for the DOE under contract DE-AC05-00OR22725. NR 57 TC 17 Z9 18 U1 2 U2 27 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1535-1459 EI 1535-1467 J9 RIVER RES APPL JI River Res. Appl. PD SEP PY 2015 VL 31 IS 7 BP 867 EP 879 DI 10.1002/rra.2781 PG 13 WC Environmental Sciences; Water Resources SC Environmental Sciences & Ecology; Water Resources GA CQ7FV UT WOS:000360769300008 ER PT J AU Zhong, XC Liu, ZW Min, JX Tian, HC Karl, AG Vitalij, KP AF Zhong XiChun Liu ZhongWu Min JiXiong Tian HuaCun Karl, Gschneidner Jr A. Vitalij, Pecharsky K. TI Magnetic properties and magnetic entropy changes of MRE2Co7 compounds SO SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY LA English DT Article DE (La0.5Ce0.5)(2)Co-7 compound; (Ce0.65Pr0.35)(2)Co-7 compound; magnetic property; magnetic entropy change ID INTERMETALLIC COMPOUNDS; RARE-EARTH; TB; HO; DY; PR2CO7; GD; ER AB (La0.5Ce0.5)(2)Co-7 and (Ce0.65Pr0.35)(2)Co-7 compounds for magnetic refrigeration were studied by X-ray diffraction, ac susceptibility and isothermal magnetization measurements. X-ray powder diffraction shows that all the compounds have hexagonal Ce2Ni7-type structure. The Curie temperatures (TC) are 258 K and 222 K for (La0.5Ce0.5)(2)Co-7 and (Ce0.65Pr0.35)(2)Co-7 compounds, respectively. High coercivities (HC) of about 1.74 and 6.61 kOe at 5 K with a smooth demagnetization curves were obtained for the (La0.5Ce0.5)(2)Co-7 and (Ce0.65Pr0.35)(2)Co-7 compounds, respectively. For an applied field change from 0 to 50 kOe, the maximum (-Delta SM) for (La0.5Ce0.5)(2)Co-7 and (Ce0.65Pr0.35)(2)Co-7 compounds are 0.52 and 0.67 J/(kg K), respectively. C1 [Zhong XiChun; Liu ZhongWu; Tian HuaCun] S China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China. [Zhong XiChun; Karl, Gschneidner Jr A.; Vitalij, Pecharsky K.] Iowa State Univ, Ames Lab, US Dept Energy, Ames, IA 50011 USA. [Zhong XiChun; Karl, Gschneidner Jr A.; Vitalij, Pecharsky K.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA. [Min JiXiong] Sun Yat Sen Univ, Sch Phys & Engn, State Key Lab Optoelect Mat & Technol, Guangzhou 510275, Guangdong, Peoples R China. RP Zhong, XC (reprint author), S China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Guangdong, Peoples R China. EM xczhong@scut.edu.cn RI Liu, Zhongwu/D-8015-2012 OI Liu, Zhongwu/0000-0002-2560-6282 FU U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering; U.S. Department of Energy [DE-AC02-07CH11358]; Scientific Research Foundation for the Returned Overseas Chinese Scholars, Education Ministry of China [x2clB7120290]; Guangzhou Municipal Science and Technology Program [12F582080022]; Fundamental Research Funds for the Central Universities of China [2012ZZ0013, 2014ZZ0005] FX This work was supported by the U.S. Department of Energy, Office of Basic Energy Science, Division of Materials Sciences and Engineering. The research was performed at the Ames Laboratory. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract No. DE-AC02-07CH11358. ZHONG X C also thanks the Scientific Research Foundation for the Returned Overseas Chinese Scholars, Education Ministry of China (Grant No. x2clB7120290), the Guangzhou Municipal Science and Technology Program (Grant No. 12F582080022) and the Fundamental Research Funds for the Central Universities of China (Grant Nos. 2012ZZ0013 and 2014ZZ0005). NR 18 TC 0 Z9 0 U1 0 U2 6 PU SCIENCE PRESS PI BEIJING PA 16 DONGHUANGCHENGGEN NORTH ST, BEIJING 100717, PEOPLES R CHINA SN 1674-7348 EI 1869-1927 J9 SCI CHINA PHYS MECH JI Sci. China-Phys. Mech. Astron. PD SEP PY 2015 VL 58 IS 9 AR 597501 DI 10.1007/s11433-015-5656-9 PG 4 WC Physics, Multidisciplinary SC Physics GA CQ8CQ UT WOS:000360834200009 ER PT J AU Harilal, SS Diwakar, PM LaHaye, NL Phillips, MC AF Harilal, S. S. Diwakar, P. M. LaHaye, N. L. Phillips, M. C. TI Spatio-temporal evolution of uranium emission in laser-produced plasmas SO SPECTROCHIMICA ACTA PART B-ATOMIC SPECTROSCOPY LA English DT Article DE U emission; LIBS; Ambient gas effects; Line broadening; Nuclear forensics ID INDUCED BREAKDOWN SPECTROSCOPY; ABSORPTION SPECTROSCOPY; NUCLEAR-MATERIALS; ENERGY-LEVELS; LIBS; OPTIMIZATION; SPECTROMETRY; STRENGTHS; THORIUM; LINES AB Laser-induced plasma spectroscopy provides much impetus as a nuclear forensics tool because of its capability of standoff detection and real-time analysis. However, special nuclear materials like U, Pu, etc. provide very crowded spectra and, when combined with shifts and broadening of spectral lines caused by ambient atmospheric operation, generate a complex plasma spectroscopy system. We explored the spatio-temporal evolution of excited U species in a laser ablation plume under various ambient pressure conditions. Plasmas were generated using 1064 nm, 6 ns pulses from a Nd:YAG laser on a U containing glass matrix target. The role of air ambient pressure on U line intensities, signal-to-background ratios, and linewidths were investigated. Spatially and temporally resolved optical time-of-flight emission spectroscopy of excited uranium atoms were used for studying the expansion hydrodynamics and the persistence of U species in the plume. Our results showed that U emission linewidths increased with pressure due to increased Stark broadening; however, the broadening was less than that for Ca. A comparison with U emission features in the presence of an inert gas showed the persistence of U species in plasmas in ambient air is significantly reduced; this could be due to oxide and other reactive species formation. (C) 2015 Published by Elsevier B.V. C1 [Harilal, S. S.; LaHaye, N. L.; Phillips, M. C.] Pacific NW Natl Lab, Richland, WA 99352 USA. [Diwakar, P. M.] Purdue Univ, Sch Nucl Engn, W Lafayette, IN 47907 USA. RP Harilal, SS (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM hari@pnnl.gov RI Harilal, Sivanandan/B-5438-2014; OI Harilal, Sivanandan/0000-0003-2266-7976; LaHaye, Nicole/0000-0001-5047-8078 FU DOE/NNSA Office of Nonproliferation and Verification Research and Development [NA-22]; U.S. Department of Energy [DE-AC05-76RL01830] FX This work was supported by the DOE/NNSA Office of Nonproliferation and Verification Research and Development (NA-22). Pacific Northwest National Laboratory, a multi-program national laboratory operated by Battelle for the U.S. Department of Energy under Contract DE-AC05-76RL01830 NR 40 TC 6 Z9 6 U1 6 U2 25 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0584-8547 J9 SPECTROCHIM ACTA B JI Spectroc. Acta Pt. B-Atom. Spectr. PD SEP 1 PY 2015 VL 111 BP 1 EP 7 DI 10.1016/j.sab.2015.06.003 PG 7 WC Spectroscopy SC Spectroscopy GA CQ7HS UT WOS:000360774200001 ER PT J AU Scheibe, TD Schuchardt, K Agarwal, K Chase, J Yang, XF Palmer, BJ Tartakovsky, AM Elsethagen, T Redden, G AF Scheibe, Timothy D. Schuchardt, Karen Agarwal, Khushbu Chase, Jared Yang, Xiaofan Palmer, Bruce J. Tartakovsky, Alexandre M. Elsethagen, Todd Redden, George TI Hybrid multiscale simulation of a mixing-controlled reaction SO ADVANCES IN WATER RESOURCES LA English DT Article DE Pore-scale modeling; Hybrid multiscale; Mixing-controlled reaction; Computational methods ID SMOOTHED PARTICLE HYDRODYNAMICS; DIRECT NUMERICAL-SIMULATION; LATTICE BOLTZMANN METHOD; PORE-NETWORK MODELS; FIXED-BED REACTORS; SINGLE-PHASE FLOW; POROUS-MEDIA; MULTIPHASE FLOW; HETEROGENEOUS MEDIA; SCALE SIMULATION AB Continuum scale models, which employ a porous medium conceptualization to represent properties and processes averaged over a large number of solid grains and pore spaces, are widely used to study subsurface flow and reactive transport. Recently, pore-scale models, which explicitly resolve individual soil grains and pores, have been developed to more accurately model and study pore scale phenomena, such as mineral precipitation and dissolution reactions, microbially-mediated surface reactions, and other complex processes. However, these highly resolved models are prohibitively expensive for modeling domains of sizes relevant to practical problems. To broaden the utility of pore scale models for larger domains, we developed a hybrid multiscale model that initially simulates the full domain at the continuum scale and applies a pore scale model only to areas of high reactivity. Since the location and number of pore-scale model regions in the model varies as the reactions proceed, an adaptive script defines the number and location of pore regions within each continuum iteration and initializes pore-scale simulations from macroscale information. Another script communicates information from the pore-scale simulation results back to the continuum scale. These components provide loose coupling between the pore- and continuum-scale codes into a single hybrid multiscale model implemented within the SWIFT workflow environment. In this paper, we consider an irreversible homogeneous bimolecular reaction (two solutes reacting to form a third solute) in a 2D test problem. This paper is focused on the approach used for multiscale coupling between pore- and continuumscale models, application to a realistic test problem, and implications of the results for predictive simulation of mixing-controlled reactions in porous media. Our results and analysis demonstrate that the hybrid multiscale method provides a feasible approach for increasing the accuracy of subsurface reactive transport simulations. (C) 2015 Published by Elsevier Ltd. C1 [Scheibe, Timothy D.; Schuchardt, Karen; Agarwal, Khushbu; Chase, Jared; Yang, Xiaofan; Palmer, Bruce J.; Tartakovsky, Alexandre M.; Elsethagen, Todd] Pacific NW Natl Lab, Richland, WA 99352 USA. [Redden, George] Montana State Univ, Bozeman, MT 59717 USA. RP Scheibe, TD (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM Tim.Scheibe@pnnl.gov RI Yang, Xiaofan/L-6472-2015; Scheibe, Timothy/A-8788-2008 OI Yang, Xiaofan/0000-0003-4514-0229; Scheibe, Timothy/0000-0002-8864-5772 FU U. S. Department of Energy (DOE) office of Biological and Environmental Research through the PNNL Subsurface Science Scientific Focus Area project; DOE office of Advanced Scientific Computing Research under the Scientific Discovery through Advanced Computing (SciDAC) program; DOE Office of Science; DOE by Battelle Memorial Institute [DE-AC06-76RLO 1830] FX The research was supported by the U. S. Department of Energy (DOE) office of Biological and Environmental Research through the PNNL Subsurface Science Scientific Focus Area project and the DOE office of Advanced Scientific Computing Research under the Scientific Discovery through Advanced Computing (SciDAC) program. Computations described here were performed using computational facilities of the National Energy Research Scientific Computing Center (NERSC), a national scientific user facility sponsored by DOE Office of Science. PNNL is operated for the DOE by Battelle Memorial Institute under Contract No. DE-AC06-76RLO 1830. NR 85 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 0309-1708 EI 1872-9657 J9 ADV WATER RESOUR JI Adv. Water Resour. PD SEP PY 2015 VL 83 BP 228 EP 239 DI 10.1016/j.advwatres.2015.06.006 PG 12 WC Water Resources SC Water Resources GA CP9CV UT WOS:000360192200020 ER PT J AU Punshon, T Chen, S Finney, L Howard, L Jackson, BP Karagas, MR Ornvold, K AF Punshon, Tracy Chen, Si Finney, Lydia Howard, Louisa Jackson, Brian P. Karagas, Margaret R. Ornvold, Kim TI High-resolution elemental mapping of human placental chorionic villi using synchrotron X-ray fluorescence spectroscopy SO ANALYTICAL AND BIOANALYTICAL CHEMISTRY LA English DT Article DE Synchrotron X-ray fluorescence; Placenta; Sample preparation ID CRYOELECTRON TOMOGRAPHY; FORMALIN FIXATION; ARABIDOPSIS SEED; ARSENIC EXPOSURE; LOCALIZATION; MICROSCOPY; TISSUE; SAMPLES; CELLS; IRON AB The placenta is the organ that mediates transport of nutrients and waste materials between mother and fetus. Synchrotron X-ray fluorescence (SXRF) microanalysis is a tool for imaging the distribution and quantity of elements in biological tissue, which can be used to study metal transport across biological membranes. Our aims were to pilot placental biopsy specimen preparation techniques that could be integrated into an ongoing epidemiology birth cohort study without harming rates of sample acquisition. We studied the effects of fixative (formalin or glutaraldehyde) and storage duration (30 days or immediate processing) on metal distribution and abundance and investigated a thaw-fixation protocol for archived specimens stored at -80 A degrees C. We measured fixative elemental composition with and without a placental biopsy via inductively coupled plasma mass spectrometry (ICP-MS) to quantify fixative-induced elemental changes. Formalin-fixed specimens showed hemolysis of erythrocytes. The glutaraldehyde-paraformaldehyde solution in HEPES buffer (GTA-HEPES) had superior anatomical preservation, avoided hemolysis, and minimized elemental loss, although some cross-linking of exogenous Zn was evident. Elemental loss from tissue stored in fixative for 1 month showed variable losses (a parts per thousand 40 % with GTA-HEPES), suggesting storage duration be controlled for. Thawing of tissue held at -80 A degrees C in a GTA-HEPES solution provided high-quality visual images and elemental images. C1 [Punshon, Tracy; Howard, Louisa; Jackson, Brian P.] Dartmouth Coll, Hanover, NH 03755 USA. [Chen, Si; Finney, Lydia] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Lemont, IL 60439 USA. [Karagas, Margaret R.] Dartmouth Coll, Geisel Sch Med, Hanover, NH 03755 USA. [Ornvold, Kim] Dartmouth Hitchcock Med Ctr, Lebanon, NH 03756 USA. RP Punshon, T (reprint author), Dartmouth Coll, 78 Coll St, Hanover, NH 03755 USA. EM tracy.punshon@dartmouth.edu FU National Institute of General Medical Sciences [P20 GM104416]; National Institute of Environmental Health at the NIH [P01ES022832, P42 ES007373]; Environmental Protection Agency [RD83544201]; DOE Office of Science by Argonne National Laboratory [DE-AC02-06CH11357] FX This work was supported in part by the following: P20 GM104416 from the National Institute of General Medical Sciences, P01ES022832 and P42 ES007373 from the National Institute of Environmental Health at the NIH, and RD83544201 from the Environmental Protection Agency. This research used resources of the Advanced Photon Source, a US Department of Energy (DOE) Office of Science User Facility operated by the DOE Office of Science by Argonne National Laboratory under Contract No. DE-AC02-06CH11357. NR 29 TC 3 Z9 3 U1 5 U2 28 PU SPRINGER HEIDELBERG PI HEIDELBERG PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY SN 1618-2642 EI 1618-2650 J9 ANAL BIOANAL CHEM JI Anal. Bioanal. Chem. PD SEP PY 2015 VL 407 IS 22 BP 6839 EP 6850 DI 10.1007/s00216-015-8861-5 PG 12 WC Biochemical Research Methods; Chemistry, Analytical SC Biochemistry & Molecular Biology; Chemistry GA CP9NJ UT WOS:000360220800026 PM 26138895 ER PT J AU Custelcean, R Williams, NJ Seipp, CA AF Custelcean, Radu Williams, Neil J. Seipp, Charles A. TI Aqueous Sulfate Separation by Crystallization of Sulfate-Water Clusters SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION LA English DT Article DE anions; cluster compounds; guanidines; hydrates; hydrazones ID GUANIDINIUM RECEPTORS; TETRAHEDRAL OXOANIONS; INJECTION OPERATIONS; ALKALINE-SOLUTIONS; ANION; CAPSULES; BINDING; RECOGNITION; SOLVATION; THERMODYNAMICS AB An effective approach to sulfate separation from aqueous solutions is based on the crystallization of extended [SO4(H2O)(5)(2-)](n) sulfate-water clusters with a bis(guanidinium) ligand. The ligand was generated insitu by hydrazone condensation in water, thereby bypassing the need for elaborate syntheses, tedious purifications, and organic solvents. Crystallization of sulfate-water clusters represents an alternative approach to the now established sulfate separation strategies that involve encapsulation of the naked anion. C1 [Custelcean, Radu; Williams, Neil J.; Seipp, Charles A.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. [Williams, Neil J.] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA. [Seipp, Charles A.] Univ Texas Austin, Dept Chem, Austin, TX 78712 USA. RP Custelcean, R (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA. EM custelceanr@ornl.gov RI Seipp, Charles/J-5546-2016; Custelcean, Radu/C-1037-2009 OI Seipp, Charles/0000-0003-4476-6991; Custelcean, Radu/0000-0002-0727-7972 FU U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division FX This material is based upon work supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division. NR 44 TC 9 Z9 9 U1 2 U2 14 PU WILEY-V C H VERLAG GMBH PI WEINHEIM PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY SN 1433-7851 EI 1521-3773 J9 ANGEW CHEM INT EDIT JI Angew. Chem.-Int. Edit. PD SEP 1 PY 2015 VL 54 IS 36 BP 10525 EP 10529 DI 10.1002/anie.201506314 PG 5 WC Chemistry, Multidisciplinary SC Chemistry GA CQ0UL UT WOS:000360312800021 PM 26252802 ER PT J AU Do, M Isaacson, SA McDermott, G Le Gros, MA Larabell, CA AF Do, Myan Isaacson, Samuel A. McDermott, Gerry Le Gros, Mark A. Larabell, Carolyn A. TI Imaging and characterizing cells using tomography SO ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS LA English DT Review DE Correlated; Cryogenic; Fluorescence; Microscopy; Modeling; Nucleus; Soft X-ray tomography ID X-RAY TOMOGRAPHY; DNA-BINDING SITES; ELECTRON TOMOGRAPHY; BIOLOGICAL SPECIMENS; SPATIAL-RESOLUTION; LIGHT-MICROSCOPY; CORRELATED LIGHT; RECONSTRUCTION; MOLECULES; FLUORESCENCE AB We can learn much about cell function by imaging and quantifying sub-cellular structures, especially if this is done non-destructively without altering said structures. Soft X-ray tomography (SXT) is a high-resolution imaging technique for visualizing cells and their interior structure in 3D. A tomogram of the cell, reconstructed from a series of 2D projection images, can be easily segmented and analyzed. SXT has a very high specimen throughput compared to other high-resolution structure imaging modalities; for example, tomographic data for reconstructing an entire eukaryotic cell is acquired in a matter of minutes. SXT visualizes cells without the need for chemical fixation, dehydration, or staining of the specimen. As a result, the SXT reconstructions are close representations of cells in their native state. SXT is applicable to most cell types. The deep penetration of soft X-rays allows cells, even mammalian cells, to be imaged without being sectioned. Image contrast in SXT is generated by the differential attenuation soft X-ray illumination as it passes through the specimen. Accordingly, each voxel in the tomographic reconstruction has a measured linear absorption coefficient (LAC) value. LAC values are quantitative and give rise to each sub-cellular component having a characteristic LAC profile, allowing organelles to be identified and segmented from the milieu of other cell contents. In this chapter, we describe the fundamentals of SXT imaging and how this technique can answer real world questions in the study of the nucleus. We also describe the development of correlative methods for the localization of specific molecules in a SXT reconstruction. The combination of fluorescence and SXT data acquired from the same specimen produces composite 3D images, rich with detailed information on the inner workings of cells. (C) 2015 Elsevier Inc. All rights reserved. C1 [Do, Myan; McDermott, Gerry; Le Gros, Mark A.; Larabell, Carolyn A.] Univ Calif San Francisco, Dept Anat, San Francisco, CA 94143 USA. [Do, Myan; McDermott, Gerry; Le Gros, Mark A.; Larabell, Carolyn A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Xray Tomog, Berkeley, CA 94720 USA. [Do, Myan; McDermott, Gerry; Le Gros, Mark A.; Larabell, Carolyn A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Isaacson, Samuel A.] Boston Univ, Dept Math & Stat, Boston, MA 02215 USA. RP Larabell, CA (reprint author), Univ Calif San Francisco, Dept Anat, San Francisco, CA 94143 USA. EM Carolyn.Larabell@ucsf.edu OI Isaacson, Samuel/0000-0002-7543-8619 FU US Department of Energy, Office of Biological and Environmental Research [DE-AC02-05CH11231]; National Center for Research Resources of the National Institutes of Health [P41RR019664]; National Institutes of General Medicine of the National Institutes of Health [GM63948]; Gordon and Betty Moore Foundation [3497]; NSF [DMS-0920886, DMS-1255408] FX This work was supported by the US Department of Energy, Office of Biological and Environmental Research (DE-AC02-05CH11231), the National Center for Research Resources of the National Institutes of Health (P41RR019664), the National Institutes of General Medicine of the National Institutes of Health (GM63948), and the Gordon and Betty Moore Foundation (3497). S.A.I. was supported by NSF DMS-0920886 and NSF DMS-1255408. S.A.I. also thanks Dr. Larabell and The National Center for X-ray Tomography for hosting him during his fall 2014 sabbatical. NR 63 TC 10 Z9 10 U1 8 U2 35 PU ELSEVIER SCIENCE INC PI NEW YORK PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA SN 0003-9861 EI 1096-0384 J9 ARCH BIOCHEM BIOPHYS JI Arch. Biochem. Biophys. PD SEP 1 PY 2015 VL 581 SI SI BP 111 EP 121 DI 10.1016/j.abb.2015.01.011 PG 11 WC Biochemistry & Molecular Biology; Biophysics SC Biochemistry & Molecular Biology; Biophysics GA CP9BC UT WOS:000360187700013 PM 25602704 ER PT J AU Teng, YHG Berger, WT Nesbitt, NM Kumar, K Balius, TE Rizzo, RC Tonge, PJ Ojima, I Swaminathan, S AF Teng, Yu-Han Gary Berger, William T. Nesbitt, Natasha M. Kumar, Kunal Balius, Trent E. Rizzo, Robert C. Tonge, Peter J. Ojima, Iwao Swaminathan, Subramanyam TI Computer-aided identification, synthesis, and biological evaluation of novel inhibitors for botulinum neurotoxin serotype A SO BIOORGANIC & MEDICINAL CHEMISTRY LA English DT Article DE Botulinum neurotoxin; BoNT/A-LC inhibitor; SNAPtide; SNAP-25; HTP in silico screening ID MANAGEMENT; TOXIN; MODEL AB Botulinum neurotoxins (BoNTs) are among the most potent biological toxin known to humans, and are classified as Category A bioterrorism agents by the Centers for Disease Control and prevention (CDC). There are seven known BoNT serotypes (A-G) which have been thus far identified in literature. BoNTs have been shown to block neurotransmitter release by cleaving proteins of the soluble NSF attachment protein receptor (SNARE) complex. Disruption of the SNARE complex precludes motor neuron failure which ultimately results in flaccid paralysis in humans and animals. Currently, there are no effective therapeutic treatments against the neurotoxin light chain (LC) after translocation into the cytosols of motor neurons. In this work, high-throughput in silico screening was employed to screen a library of commercially available compounds from ZINC database against BoNT/A-LC. Among the hit compounds from the in silico screening, two lead compounds were identified and found to have potent inhibitory activity against BoNT/A-LC in vitro, as well as in Neuro-2a cells. A few analogs of the lead compounds were synthesized and their potency examined. One of these analogs showed an enhanced activity than the lead compounds. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Teng, Yu-Han Gary; Nesbitt, Natasha M.; Kumar, Kunal; Rizzo, Robert C.; Tonge, Peter J.; Ojima, Iwao; Swaminathan, Subramanyam] SUNY Stony Brook, Inst Chem Biol & Drug Discovery, Stony Brook, NY 11794 USA. [Berger, William T.; Tonge, Peter J.; Ojima, Iwao] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA. [Swaminathan, Subramanyam] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA. [Balius, Trent E.; Rizzo, Robert C.] SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA. RP Ojima, I (reprint author), SUNY Stony Brook, Inst Chem Biol & Drug Discovery, Stony Brook, NY 11794 USA. EM iwao.ojima@stonybrook.edu FU Defense Threat Reduction Agency (DTRA), Department of Defense, United States [TCBM.THRTOX.01.10.BNL.017] FX This research was supported by a Grant from the Defense Threat Reduction Agency (DTRA), Department of Defense (TCBM.THRTOX.01.10.BNL.017 to S.S.), United States. NR 22 TC 2 Z9 2 U1 0 U2 9 PU PERGAMON-ELSEVIER SCIENCE LTD PI OXFORD PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND SN 0968-0896 EI 1464-3391 J9 BIOORGAN MED CHEM JI Bioorg. Med. Chem. PD SEP 1 PY 2015 VL 23 IS 17 BP 5489 EP 5495 DI 10.1016/j.bmc.2015.07.040 PG 7 WC Biochemistry & Molecular Biology; Chemistry, Medicinal; Chemistry, Organic SC Biochemistry & Molecular Biology; Pharmacology & Pharmacy; Chemistry GA CQ1IG UT WOS:000360349900026 PM 26275678 ER PT J AU Laguna, I Ahn, DH de Supinski, BR Gamblin, T Lee, GL Schulz, M Bagchi, S Kulkarni, M Zhou, BW Chen, ZZ Qin, F AF Laguna, Ignacio Ahn, Dong H. de Supinski, Bronis R. Gamblin, Todd Lee, Gregory L. Schulz, Martin Bagchi, Saurabh Kulkarni, Milind Zhou, Bowen Chen, Zhezhe Qin, Feng TI Debugging High-Performance Computing Applications at Massive Scales SO COMMUNICATIONS OF THE ACM LA English DT Article ID PARALLEL PROGRAMS; IMPLEMENTATION C1 [Laguna, Ignacio; Gamblin, Todd; Schulz, Martin] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94550 USA. [Ahn, Dong H.; Lee, Gregory L.] Lawrence Livermore Natl Lab, Livermore Comp Ctr, Livermore, CA USA. [de Supinski, Bronis R.] Lawrence Livermore Natl Lab, Livermore Comp, Livermore, CA USA. [de Supinski, Bronis R.] Queens Univ Belfast, Exascale Comp, Belfast, Antrim, North Ireland. [de Supinski, Bronis R.] Texas A&M Univ, Dept Comp Sci, College Stn, TX 77843 USA. [Schulz, Martin] MPI Forum, Bordeaux, France. [Bagchi, Saurabh; Zhou, Bowen] Purdue Univ, W Lafayette, IN 47907 USA. [Kulkarni, Milind] Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA. [Zhou, Bowen] Turn, Redwood City, CA USA. [Chen, Zhezhe] Twitter Inc, San Francisco, CA USA. [Chen, Zhezhe] Ohio State Univ, Columbus, OH 43210 USA. [Qin, Feng] Ohio State Univ, Dept Comp Sci & Engn, Columbus, OH 43210 USA. RP Laguna, I (reprint author), Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94550 USA. EM ilaguna@llnl.gov; ahn1@llnl.gov; bronis@llnl.gov; tgamblin@llnl.gov; lee218@llnl.gov; schulzm@llnl.gov; sbagchi@purdue.edu; milind@purdue.edu; bwzhou@gmail.com; zhezhec@twitter.com; qin@cse.ohio-state.edu FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DEAC52-07NA27344, LLNL-JRNL-652400]; National Science Foundation [CNS-0916337, CCF-1337158, CCF-0953759, CNS-0403342] FX The research and development related to this article was performed partially under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under contract DEAC52-07NA27344 (LLNL-JRNL-652400) and support from National Science Foundation awards CNS-0916337, CCF-1337158, CCF-0953759, and CNS-0403342. NR 28 TC 1 Z9 1 U1 0 U2 2 PU ASSOC COMPUTING MACHINERY PI NEW YORK PA 2 PENN PLAZA, STE 701, NEW YORK, NY 10121-0701 USA SN 0001-0782 EI 1557-7317 J9 COMMUN ACM JI Commun. ACM PD SEP PY 2015 VL 58 IS 9 BP 72 EP 81 DI 10.1145/2667219 PG 10 WC Computer Science, Hardware & Architecture; Computer Science, Software Engineering; Computer Science, Theory & Methods SC Computer Science GA CP9KW UT WOS:000360214000021 ER PT J AU Coleman, AM Diefenderfer, HL Ward, DL Borde, AB AF Coleman, Andre M. Diefenderfer, Heida L. Ward, Duane L. Borde, Amy B. TI A spatially based area-time inundation index model developed to assess habitat opportunity in tidal-fluvial wetlands and restoration sites SO ECOLOGICAL ENGINEERING LA English DT Article DE Aquatic terrestrial interface; Connectivity; Environmental flow; Estuary; Hydrological reconnection; Hydropower mitigation; Restoration; Riparian; Salmon; Spatial modeling; Terrain analysis; Tidal hydrology ID DIGITAL ELEVATION MODEL; COLUMBIA RIVER ESTUARY; FORESTED WETLANDS; SALMONID HABITAT; FOOD WEBS; USA; MICROTOPOGRAPHY; EXTRACTION; PATTERNS; ECOLOGY AB A geographic information system (GIS)-based Area-Time Inundation Index Model (ATIIM) was developed to predict and evaluate availability of hydrologically connected habitats in estuarine and tidal-fluvial regions. The model establishes and describes patterns in the spatial and temporal relationships of the land and water including non-dimensional area-time and volume-time inundation indices. The processing integrates in situ or modeled water-surface elevation (WSE) data with high-resolution elevation data, using established terrain generation and spatial hydrologic analysis methods which are applied in a new geographic domain: the low-relief microtopography characteristic of coastal wetlands. The ATIIM links these data to newly developed, spatially continuous wetted-area algorithms in a GIS module and determines site average bankfull elevation, two-and three-dimensional inundation extent, and other spatial, tabular, and graph-based metrics. It is a cost-effective, rapid assessment tool suitable for the desktop planning environment, and represents an advance over methods that estimate inundation but do not enforce hydrological connectivity. Example model outputs for 11 tidal wetland areas in the lower Columbia River floodplain and estuary illustrate habitat opportunity for threatened and endangered salmon. Outputs for wetland reference sites (tidal marshes and tidal forested wetlands) are compared with river-restoration sites where objectives include increasing salmon access to beneficial habitats by hydrologically reconnecting channels in diked areas of the floodplain. Hydrological process metrics produced by the model, both new and commonly used, support the prioritization of proposed restoration sites, pre-construction planning, and post-construction evaluation. For example, the model can help determine relationships between WSE and habitat opportunity, contrast alternative restoration designs, predict impacts of altered flow regimes, estimate nutrient and biomass fluxes, and provide standardized site comparisons to support effective monitoring of the developmental trajectories of restoration sites. (C) 2015 Elsevier B.V. All rights reserved. C1 [Coleman, Andre M.; Ward, Duane L.] Pacific NW Natl Lab, Earth Syst Sci Div, Hydrol Tech Grp, Richland, WA 99352 USA. [Diefenderfer, Heida L.; Borde, Amy B.] Pacific NW Natl Lab, Coastal Sci Div, Marine Sci Lab, Sequim, WA 98382 USA. RP Coleman, AM (reprint author), Pacific NW Natl Lab, Earth Syst Sci Div, Hydrol Tech Grp, POB 999,MSIN K9-33, Richland, WA 99352 USA. EM Andre.Coleman@pnnl.gov FU U.S. Army Corps of Engineers, Columbia River Fish Mitigation Program [EST-02-P-04] FX This research was partially supported by the U.S. Army Corps of Engineers, Columbia River Fish Mitigation Program (study code EST-02-P-04). The authors thank B. Ebberts, C. Studebaker, G. Johnson, C. Roegner, and R. Thom for management and leadership of the study; the Columbia Land Trust and the Port of Astoria for permission to conduct research on their properties; N. Sather and S. McEwen for contributions to the Columbia Stock Ranch case study; and the many others-particularly R. Kaufmann and S. Zimmerman-who assisted with field data collection. NR 85 TC 1 Z9 1 U1 10 U2 35 PU ELSEVIER SCIENCE BV PI AMSTERDAM PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS SN 0925-8574 EI 1872-6992 J9 ECOL ENG JI Ecol. Eng. PD SEP PY 2015 VL 82 BP 624 EP 642 DI 10.1016/j.ecoleng.2015.05.006 PG 19 WC Ecology; Engineering, Environmental; Environmental Sciences SC Environmental Sciences & Ecology; Engineering GA CP9BQ UT WOS:000360189100073 ER PT J AU Janarthanan, R Serov, A Pilli, SK Gamarra, DA Atanassov, P Hibbs, MR Herring, AM AF Janarthanan, Rajeswari Serov, Alexey Pilli, Satyananda Kishore Gamarra, Daniel A. Atanassov, Plamen Hibbs, Michael R. Herring, Andrew M. TI Direct Methanol Anion Exchange Membrane Fuel Cell with a Non-Platinum Group Metal Cathode based on Iron-Aminoantipyrine Catalyst SO ELECTROCHIMICA ACTA LA English DT Article; Proceedings Paper CT 14th International Symposium on Polymer Electrolytes CY AUG 24-29, 2014 CL Geelong, AUSTRALIA DE Oxygen Reduction Reaction; Anion Exchange Membrane; Fuel Cell; Direct Methanol Fuel Cell; non-Platinum Group Metal Catalyst ID OXYGEN REDUCTION; ALKALINE MEDIA; PERFORMANCE; OXIDATION; ELECTROCATALYSTS; IONOMERS; SYSTEMS; ANODE; INK AB The objective of the current report is to compare the performance of poly(phenylene) based anion exchange membranes in an alkaline direct methanol fuel cell when platinum cathode catalysts are replaced with non-platinum cathode catalysts. In a KOH-free methanol fuel, we show that a less expensive non-Pt cathode catalyst (derived from Fe-Aminoantipyrine, Fe-AAPyr using Generations 1 and 2 sacrificial silica supports) provide better or comparable performance to commercial Pt cathode catalysts. The peak power density, current density and open circuit voltage of Fe-AAPyr-G-1 in 1 M methanol at 80 degrees C are 2.78 mW cm(-2), 19.1 mA cm(-2) and 0.7 V respectively. In a direct methanol fuel cell utilizing KOH in the fuel feed, the non-Pt catalyst shows promising peak power density of 52 mW cm(-2) with the Fe-AAPyr-G-2 cathode catalyst, comparable to a commercial Pt catalyst. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Janarthanan, Rajeswari; Pilli, Satyananda Kishore; Gamarra, Daniel A.; Herring, Andrew M.] Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA. [Serov, Alexey; Atanassov, Plamen] Univ New Mexico, Dept Chem & Biol Engn, Albuquerque, NM 87131 USA. [Hibbs, Michael R.] Sandia Natl Labs, Albuquerque, NM 87185 USA. RP Herring, AM (reprint author), Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA. EM aherring@mines.edu OI Herring, Andrew/0000-0001-7318-5999 FU Laboratory Directed Research and Development (LDRD) 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 (LDRD) program at Sandia National Laboratories. Sandia National Laboratory 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 43 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 0013-4686 EI 1873-3859 J9 ELECTROCHIM ACTA JI Electrochim. Acta PD SEP 1 PY 2015 VL 175 BP 202 EP 208 DI 10.1016/j.electacta.2015.03.209 PG 7 WC Electrochemistry SC Electrochemistry GA CP8XP UT WOS:000360178600026 ER PT J AU Jimenez-Delgado, P AF Jimenez-Delgado, Pedro TI Delineating the Polarized and Unpolarized Partonic Structure of the Nucleon SO FEW-BODY SYSTEMS LA English DT Article ID DISTRIBUTIONS AB Reports on our latest extractions of parton distribution functions of the nucleon are given. First an overview of the recent JR14 upgrade of our unpolarized PDFs, including NNLO determinations of the strong coupling constant and a discussion of the role of the input scale in parton distribution analysis. In the second part of the talk recent results on the determination of spin-dependent PDFs from the JAM collaboration are reported, including a careful treatment of hadronic and nuclear corrections, as well as reports on the impact of present and future data in our understanding of the spin of the nucleon. C1 Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. RP Jimenez-Delgado, P (reprint author), Thomas Jefferson Natl Accelerator Facil, 12000 Jefferson Ave,Suite 1, Newport News, VA 23606 USA. EM pedro@jlab.org FU DOE [DE-AC05-06OR23177] FX I thank W. Melnitchouk and E. Reya for the fruitful collaborations which have lead to this publication. This work was supported by the DOE Contract No. DE-AC05-06OR23177, under which Jefferson Science Associates, LLC operates Jefferson Lab. NR 11 TC 0 Z9 0 U1 0 U2 0 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0177-7963 EI 1432-5411 J9 FEW-BODY SYST JI Few-Body Syst. PD SEP PY 2015 VL 56 IS 6-9 BP 281 EP 286 DI 10.1007/s00601-015-0953-4 PG 6 WC Physics, Multidisciplinary SC Physics GA CQ2MV UT WOS:000360435800007 ER PT J AU Metz, A Pitonyak, D Schafer, A Schlegel, M Vogelsang, W Zhou, J AF Metz, Andreas Pitonyak, Daniel Schaefer, Andreas Schlegel, Marc Vogelsang, Werner Zhou, Jian TI Transverse Single-Spin Asymmetries: Challenges and Recent Progress SO FEW-BODY SYSTEMS LA English DT Article ID DEEP-INELASTIC SCATTERING; QUANTUM CHROMODYNAMICS; FRAGMENTATION; LEPTOPRODUCTION; POLARIZATION AB Transverse single-spin asymmetries are among the most intriguing observables in hadronic physics. Though such asymmetries were already measured for the first time about four decades ago, their origin is still under debate. Here we consider transverse single-spin asymmetries in semi-inclusive lepton-nucleon scattering, in nucleon-nucleon scattering, and in inclusive lepton-nucleon scattering. It is argued that, according to recent work, the single-spin asymmetries for those three processes may be simultaneously described in perturbative QCD, where the re-scattering of the active partons plays a crucial role. A comparison of single-spin asymmetries in different reactions can also shed light on the universality of transverse momentum dependent parton correlation functions. In particular, we discuss what existing data may tell us about the predicted process dependence of the Sivers function. C1 [Metz, Andreas] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Pitonyak, Daniel] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. [Schaefer, Andreas; Zhou, Jian] Univ Regensburg, Inst Theoret Phys, D-93053 Regensburg, Germany. [Schlegel, Marc; Vogelsang, Werner] Univ Tubingen, Inst Theoret Phys, D-72076 Tubingen, Germany. RP Metz, A (reprint author), Temple Univ, Dept Phys, 1925 12th St, Philadelphia, PA 19122 USA. EM metza@temple.edu FU National Science Foundation [PHY-1205942]; RIKEN BNL Research Center; BMBF [OR 06RY9191] FX This work has been supported by the National Science Foundation under Grant No. PHY-1205942 (A.M.), the RIKEN BNL Research Center (D.P.), and by the BMBF under Grant No. OR 06RY9191 (J.Z). NR 42 TC 0 Z9 0 U1 4 U2 4 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 SEP PY 2015 VL 56 IS 6-9 BP 331 EP 336 DI 10.1007/s00601-014-0929-9 PG 6 WC Physics, Multidisciplinary SC Physics GA CQ2MV UT WOS:000360435800014 ER PT J AU Kanazawa, K Koike, Y Metz, A Pitonyak, D AF Kanazawa, Koichi Koike, Yuji Metz, Andreas Pitonyak, Daniel TI New Collinear Twist-3 Analysis of Transverse SSA: Toward a Solution for the Sign-Mismatch Problem SO FEW-BODY SYSTEMS LA English DT Article ID SPIN PRODUCTION ASYMMETRIES; HADRONIC PION-PRODUCTION; CHIRAL-ODD CONTRIBUTION; QUANTUM CHROMODYNAMICS; HARD-SCATTERING; FRAGMENTATION; DISTRIBUTIONS; COLLISIONS AB We present a new collinear twist-3 analysis of the transverse SSA A (N) at RHIC. We use the TMD Sivers/Collins function to fix some of the relevant collinear twist-3 functions and perform a fit of the RHIC data with other parameterized twist-3 functions. This allows us to keep the consistency among descriptions in pp collision, SIDIS, and e (+) e (-) annihilation and thus could provide a unified description of the spin asymmetries in the low- and high-P (T) processes. By taking into account the twist-3 fragmentation contribution, we show for the first time this contribution could be the main source of A (N) in and its inclusion could provide a solution for the sign-mismatch problem. C1 [Kanazawa, Koichi; Metz, Andreas] Temple Univ, Dept Phys, Philadelphia, PA 19122 USA. [Koike, Yuji] Niigata Univ, Dept Phys, Niigata 9502181, Japan. [Pitonyak, Daniel] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA. RP Kanazawa, K (reprint author), Temple Univ, Dept Phys, Barton Hall, Philadelphia, PA 19122 USA. EM koichi.kanazawa@temple.edu NR 44 TC 0 Z9 0 U1 3 U2 3 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 SEP PY 2015 VL 56 IS 6-9 BP 343 EP 348 DI 10.1007/s00601-014-0913-4 PG 6 WC Physics, Multidisciplinary SC Physics GA CQ2MV UT WOS:000360435800016 ER PT J AU Salamu, Y Ji, CR Melnitchouk, W Wang, P AF Salamu, Y. Ji, C. -R. Melnitchouk, W. Wang, P. TI (d)over-bar - (u)over-bar Flavor Asymmetry in the Proton in Chiral Effective Field Theory SO FEW-BODY SYSTEMS LA English DT Article ID DEEP-INELASTIC-SCATTERING; DRELL-YAN PROCESS; LIGHT-QUARK SEA; PARTON DISTRIBUTIONS; SYMMETRY-BREAKING; PERTURBATION-THEORY; NUCLEON AB The (d) over bar - (u) over bar flavor asymmetry in the proton arising from pion loops is computed using chiral effective field theory. The calculation includes both nucleon and Delta intermediate states, and uses both the fully relativistic and heavy baryon frameworks. The x dependence of extracted from the Fermilab E866 Drell-Yan data can be well reproduced in terms of a single transverse momentum cutoff parameter regulating the ultraviolet behavior of the loop integrals. In addition to the distribution at x > 0, corrections to the integrated asymmetry from zero momentum contributions are computed, which arise from pion rainbow and bubble diagrams at x = 0. These have not been accounted for in previous analyses, and can make important contributions to the lowest moment of (d) over bar - (u) over bar. C1 [Salamu, Y.] Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China. [Ji, C. -R.] N Carolina State Univ, Raleigh, NC 27692 USA. [Melnitchouk, W.] Jefferson Lab, Newport News, VA 23606 USA. [Wang, P.] Chinese Acad Sci, Theoret Phys Ctr Sci Facil, Beijing 100049, Peoples R China. RP Melnitchouk, W (reprint author), Jefferson Lab, Newport News, VA 23606 USA. EM wmelnitc@jlab.org FU DOE [DE-AC05-06OR23177, DE-FG02-03ER41260]; NSFC [11261130311, CRC 110]; DFG [CRC 110] FX We thank A. W. Thomas for helpful comments and discussions. This work was supported by the DOE Contract No. DE-AC05-06OR23177, under which Jefferson Science Associates, LLC operates Jefferson Lab, DOE Contract No. DE-FG02-03ER41260, and by NSFC under Grant No. 11261130311 (CRC 110 by DFG and NSFC). NR 33 TC 1 Z9 1 U1 0 U2 0 PU SPRINGER WIEN PI WIEN PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA SN 0177-7963 EI 1432-5411 J9 FEW-BODY SYST JI Few-Body Syst. PD SEP PY 2015 VL 56 IS 6-9 BP 355 EP 362 DI 10.1007/s00601-015-0949-0 PG 8 WC Physics, Multidisciplinary SC Physics GA CQ2MV UT WOS:000360435800018 ER PT J AU McKeown, RD AF McKeown, R. D. TI Jefferson Lab Science: Present and Future SO FEW-BODY SYSTEMS LA English DT Article AB The continuous electron beam accelerator facility and associated experimental equipment at Jefferson Lab comprise a unique facility for experimental nuclear physics. This facility is presently being upgraded, which will enable a new experimental program with substantial discovery potential to address important topics in nuclear, hadronic, and electroweak physics. Further in the future, it is envisioned that the Laboratory will evolve into an electron-ion colliding beam facility. C1 [McKeown, R. D.] Jefferson Lab, Newport News, VA 23606 USA. [McKeown, R. D.] Coll William & Mary, Dept Phys, Williamsburg, VA 23185 USA. RP McKeown, RD (reprint author), Jefferson Lab, Newport News, VA 23606 USA. EM bmck@jlab.org FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC05-06OR23177] FX This material is based upon work supported by U.S. Department of Energy, Office of Science, Office of Nuclear Physics under contract DE-AC05-06OR23177. NR 16 TC 0 Z9 0 U1 1 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 SEP PY 2015 VL 56 IS 6-9 BP 413 EP 418 DI 10.1007/s00601-015-0946-3 PG 6 WC Physics, Multidisciplinary SC Physics GA CQ2MV UT WOS:000360435800027 ER PT J AU Brodsky, SJ de Teramond, GF Deur, A Dosch, HG AF Brodsky, Stanley J. de Teramond, Guy F. Deur, Alexandre Dosch, Hans Guenter TI The Light-Front Schrodinger Equation and the Determination of the Perturbative QCD Scale from Color Confinement: A First Approximation to QCD SO FEW-BODY SYSTEMS LA English DT Article ID STRONG-COUPLING CONSTANT; QUANTUM CHROMODYNAMICS; CONFORMAL-INVARIANCE; COMPOSITE SYSTEMS; MAGNETIC-MOMENTS; HOLOGRAPHIC QCD; FORM-FACTORS; SUM-RULE; CONE; NUCLEON AB The valence Fock-state wavefunctions of the light-front (LF) QCD Hamiltonian satisfy a relativistic equation of motion, analogous to the nonrelativistic radial Schrodinger equation, with an effective confining potential U which systematically incorporates the effects of higher quark and gluon Fock states. If one requires that the effective action which underlies the QCD Lagrangian remains conformally invariant and extends the formalism of de Alfaro, Fubini and Furlan to LF Hamiltonian theory, the potential U has a unique form of a harmonic oscillator potential, and a mass gap arises. The result is a nonperturbative relativistic LF quantum mechanical wave equation which incorporates color confinement and other essential spectroscopic and dynamical features of hadron physics, including a massless pion for zero quark mass and linear Regge trajectories with the same slope in the radial quantum number n and orbital angular momentum L. Only one mass parameter kappa appears. The corresponding LF Dirac equation provides a dynamical and spectroscopic model of nucleons. The same LF equations arise from the holographic mapping of the soft-wall model modification of AdS(5) space with a unique dilaton profile to QCD (3+1) at fixed LF time. LF holography thus provides a precise relation between the bound-state amplitudes in the fifth dimension of Anti-de Sitter (AdS) space and the boost-invariant LFWFs describing the internal structure of hadrons in physical space-time. We also show how the mass scale underlying confinement and the masses of light-quark hadrons determines the scale controlling the evolution of the perturbative QCD coupling. The relation between scales is obtained by matching the nonperturbative dynamics, as described by an effective conformal theory mapped to the LF and its embedding in AdS space, to the perturbative QCD regime computed to four-loop order. The data for the effective coupling defined from the Bjorken sum rule are remarkably consistent with the Gaussian form predicted by LF holographic QCD. The result is an effective coupling defined at all momenta. The predicted value GeV is in agreement with the world average GeV. We thus can connect to hadron masses. The analysis applies to any renormalization scheme. C1 [Brodsky, Stanley J.] Stanford Univ, Stanford Linear Accelerator Ctr, Natl Accelerator Lab, Stanford, CA 94309 USA. [de Teramond, Guy F.] Univ Costa Rica, San Jose, Costa Rica. [Deur, Alexandre] Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA. [Dosch, Hans Guenter] Heidelberg Univ, Inst Theoret Phys, D-6900 Heidelberg, Germany. RP Brodsky, SJ (reprint author), Stanford Univ, Stanford Linear Accelerator Ctr, Natl Accelerator Lab, Stanford, CA 94309 USA. EM sjbth@slac.stanford.edu FU U.S. Department of Energy, Office of Science, Office of Nuclear Physics [DE-AC05-06OR23177]; U.S. Department of Energy [DE-AC02-76SF00515. SLAC-PUB-16098] FX Invited talk, presented by SJB at Theory and Experiment for Hadrons on the Light-Front (Light Cone 2014) May 26 - 30, 2013, Raleigh, North Carolina. We thank Professor Chueng-Ryong Ji for organizing this outstanding meeting. This material is based in part upon work supported by the U.S. Department of Energy, Office of Science, Office of Nuclear Physics under contract DE-AC05-06OR23177 and the U.S. Department of Energy contract DE-AC02-76SF00515. SLAC-PUB-16098. NR 82 TC 6 Z9 6 U1 1 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 SEP PY 2015 VL 56 IS 6-9 BP 621 EP 632 DI 10.1007/s00601-015-0964-1 PG 12 WC Physics, Multidisciplinary SC Physics GA CQ2MV UT WOS:000360435800057 ER PT J AU Kvon, EZ AF Kvon, Evgeny Z. TI Using transgenic reporter assays to functionally characterize enhancers in animals SO GENOMICS LA English DT Review DE Enhancer; Cis-regulatory module; Transgenic reporter; Transposon; Enhancer-trap; BAC transgenesis; Regulatory genomics ID CIS-REGULATORY MODULES; LIVING DROSOPHILA EMBRYOS; TISSUE-SPECIFIC ENHANCERS; SITE-SPECIFIC INTEGRATION; HUMAN GENOME; GENE-EXPRESSION; IN-VIVO; TRANSCRIPTIONAL ENHANCERS; DEVELOPMENTAL ENHANCERS; CAENORHABDITIS-ELEGANS AB Enhancers or cis-regulatory modules play an instructive role in regulating gene expression during animal development and in response to the environment. Despite their importance, we only have an incomplete map of enhancers in the genome and our understanding of the mechanisms governing their function is still limited. Recent advances in genomics provided powerful tools to generate genome-wide maps of potential enhancers. However, most of these methods are based on indirect measures of enhancer activity and have to be followed by functional testing. Animal transgenesis has been a valuable method to functionally test and characterize enhancers in vivo. In this review I discuss how different transgenic strategies are utilized to characterize enhancers in model organisms focusing on studies in Drosophila and mouse. I will further discuss recent large-scale transgenic efforts to systematically identify and catalog enhancers as well as highlight the challenges and future directions in the field. (C) 2015 Elsevier Inc. All rights reserved. C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. RP Kvon, EZ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA. EM ekvon@lbl.gov OI Kvon, Evgeny/0000-0002-1562-0945 FU Helen Hay Whitney Foundation; Department of Energy, University of California [DE-AC02-05CH11231] FX I thank A. Visel, C. Spurrell, M. Osterwalder, J.O. Yanez-Cuna, D. Shlyueva, S. Mulenok and two anonymous reviewers for useful comments. E.Z.K. is supported by postdoctoral fellowship from the Helen Hay Whitney Foundation. Work at the E.O. Lawrence Berkeley National Laboratory was conducted under Department of Energy contract DE-AC02-05CH11231, University of California. NR 139 TC 2 Z9 2 U1 5 U2 20 PU ACADEMIC PRESS INC ELSEVIER SCIENCE PI SAN DIEGO PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA SN 0888-7543 EI 1089-8646 J9 GENOMICS JI Genomics PD SEP PY 2015 VL 106 IS 3 BP 185 EP 192 DI 10.1016/j.ygeno.2015.06.007 PG 8 WC Biotechnology & Applied Microbiology; Genetics & Heredity SC Biotechnology & Applied Microbiology; Genetics & Heredity GA CQ2RD UT WOS:000360447900009 PM 26072435 ER PT J AU Starrett, CE AF Starrett, C. E. TI A Green's function quantum average atom model SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Average atom; Greens function; Warm dense matter; Dense plasmas; Density functional theory ID DENSE-PLASMAS; CELL MODEL; ELECTRONIC-STRUCTURE; APPROXIMATION; PURGATORIO; HOT AB A quantum average atom model is reformulated using Green's functions. This allows integrals along the real energy axis to be deformed into the complex plane. The advantage being that sharp features such as resonances and bound states are broadened by a Lorentzian with a half-width chosen for numerical convenience. An implementation of this method therefore avoids numerically challenging resonance tracking and the search for weakly bound states, without changing the physical content or results of the model. A straightforward implementation results in up to a factor of 5 speed-up relative to an optimized orbital based code. (C) 2015 Elsevier B.V. All rights reserved. C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Starrett, CE (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. FU United States Department of Energy [DE-AC52-06NA25396]; LDRD [20150656ECR] FX We are grateful to B. Wilson for useful discussions. This work was performed under the auspices of the United States Department of Energy under contract DE-AC52-06NA25396 and LDRD number 20150656ECR. NR 32 TC 1 Z9 1 U1 3 U2 8 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 SEP PY 2015 VL 16 BP 18 EP 22 DI 10.1016/j.hedp.2015.05.001 PG 5 WC Physics, Fluids & Plasmas SC Physics GA CP7US UT WOS:000360094800003 ER PT J AU Kilcrease, DP Colgan, J Hakel, P Fontes, CJ Sherrill, ME AF Kilcrease, D. P. Colgan, J. Hakel, P. Fontes, C. J. Sherrill, M. E. TI An equation of state for partially ionized plasmas: The Coulomb contribution to the free energy SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Opacity; Equation of state ID OPACITIES AB We have previously developed an equation of state (EOS) model called ChemEOS (Hakel and Kilcrease, Atomic Processes in Plasmas, Eds., J. Cohen et al., AIP, 2004) for a plasma of interacting ions, atoms and electrons. It is based on a chemical picture of the plasma and is derived from an expression for the Helmholtz free energy of the interacting species. All other equilibrium thermodynamic quantities are then obtained by minimizing this free energy subject to constraints, thus leading to a thermodynamically consistent EOS. The contribution to this free energy from the Coulomb interactions among the particles is treated using the method of Chabrier and Potekhin (Phys. Rev. E 58, 4941 (1998)) which we have adapted for partially ionized plasmas. This treatment is further examined and is found to give rise to unphysical behavior for various elements at certain values of the density and temperature where the Coulomb coupling begins to become significant and the atoms are partially ionized. We examine the source of this unphysical behavior and suggest corrections that produce acceptable results. The sensitivity of the thermodynamic properties and frequency-dependent opacity of iron is examined with and without these corrections. The corrected EOS is used to determine the fractional ion populations and level populations for a new generation of OPLIB low-Z opacity tables currently being prepared at Los Alamos National Laboratory with the ATOMIC code. (C) 2015 Elsevier B.V. All rights reserved. C1 [Kilcrease, D. P.; Colgan, J.; Sherrill, M. E.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. [Hakel, P.; Fontes, C. J.] Los Alamos Natl Lab, Computat Phys Div, Los Alamos, NM 87545 USA. RP Kilcrease, DP (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA. EM dpk@lanl.gov OI Hakel, Peter/0000-0002-7936-4231; Kilcrease, David/0000-0002-2319-5934 FU U.S. Department of Energy [DEAC52-06NA25396] FX 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. DEAC52-06NA25396. NR 12 TC 3 Z9 3 U1 1 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 SEP PY 2015 VL 16 BP 36 EP 40 DI 10.1016/j.hedp.2015.05.005 PG 5 WC Physics, Fluids & Plasmas SC Physics GA CP7US UT WOS:000360094800007 ER PT J AU Fontes, CJ Fryer, CL Hungerford, AL Hakel, P Colgan, J Kilcrease, DP Sherrill, ME AF Fontes, C. J. Fryer, C. L. Hungerford, A. L. Hakel, P. Colgan, J. Kilcrease, D. P. Sherrill, M. E. TI Relativistic opacities for astrophysical applications SO HIGH ENERGY DENSITY PHYSICS LA English DT Article DE Relativistic atomic data; LTE opacities; Neutron star mergers ID COMPACT OBJECT MERGERS; NEUTRON-STAR MERGERS; HIGHLY-CHARGED IONS; R-PROCESS; FE-XVII; STELLAR ENVELOPES; ATOMIC-STRUCTURE; TRANSIENTS AB We report on the use of the Los Alamos suite of relativistic atomic physics codes to generate radiative opacities for the modeling of astrophysically relevant plasmas under local thermodynamic equilibrium (LTE) conditions. The atomic structure calculations are carried out in fine-structure detail, including full configuration interaction. Three example applications are considered: iron opacities at conditions relevant to the base of the solar convection zone, nickel opacities for the modeling of stellar envelopes, and samarium opacities for the modeling of light curves produced by neutron star mergers. In the first two examples, comparisons are made between opacities that are generated with the fully and semi-relativistic capabilities in the Los Alamos suite of codes. As expected for these highly charged, iron-peak ions, the two methods produce reasonably similar results, providing confidence that the numerical methods have been correctly implemented. However, discrepancies greater than 10% are observed for nickel and investigated in detail. In the final application, the relativistic capability is used in a preliminary investigation of the complicated absorption spectrum associated with cold lanthanide elements. (C) 2015 Elsevier B.V. All rights reserved. C1 [Fontes, C. J.; Fryer, C. L.; Hungerford, A. L.; Hakel, P.; Colgan, J.; Kilcrease, D. P.; Sherrill, M. E.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. RP Fontes, CJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA. EM cjf@lanl.gov OI Hakel, Peter/0000-0002-7936-4231; Kilcrease, David/0000-0002-2319-5934 FU U.S. Department of Energy by Los Alamos National Laboratory [DE-AC52-06NA25396] FX This work was performed under the auspices of the U.S. Department of Energy by Los Alamos National Laboratory under Contract No. DE-AC52-06NA25396. NR 29 TC 4 Z9 4 U1 2 U2 9 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 SEP PY 2015 VL 16 BP 53 EP 59 DI 10.1016/j.hedp.2015.06.002 PG 7 WC Physics, Fluids & Plasmas SC Physics GA CP7US UT WOS:000360094800009 ER PT J AU Sun, XS Asadpour, R Nie, WY Mohite, AD Alam, MA AF Sun, Xingshu Asadpour, Reza Nie, Wanyi Mohite, Aditya D. Alam, Muhammad Ashraful TI A Physics-Based Analytical Model for Perovskite Solar Cells SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Analytical model; characterization; drift-diffusion; panel simulation ID DEPENDENT PHOTOCURRENT COLLECTION; HALIDE PEROVSKITES; EFFICIENCY; VOLTAGE; MODULES; PHOTOVOLTAICS; HYSTERESIS; SIMULATION; TRANSPORT; ABSORBER AB Perovskites are promising next-generation absorber materials for low-cost and high-efficiency solar cells. Although perovskite cells are configured similar to the classical solar cells, their operation is unique and requires development of a new physical model for characterization, optimization of the cells, and prediction of the panel performance. In this paper, we develop such a physics-based analytical model to describe the operation of different types of perovskite solar cells, explicitly accounting for nonuniform generation, carrier selective transport layers, and voltage-dependent carrier collection. The model would allow experimentalists to characterize key parameters of existing cells, understand performance bottlenecks, and predict performance of perovskite-based solar panel-the obvious next step to the evolution of perovskite solar cell technology. C1 [Sun, Xingshu; Asadpour, Reza; Alam, Muhammad Ashraful] Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA. [Nie, Wanyi; Mohite, Aditya D.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA. RP Sun, XS (reprint author), Purdue Univ, Sch Elect & Comp Engn, W Lafayette, IN 47907 USA. EM sunxingshu@gmail.com; rasadpou@purdue.edu; wanyi@lanl.gov; amohite@lanl.gov; alam@purdue.edu FU U.S. Department of Energy under DOE Cooperative Agreement [DE-EE0004946]; National Science Foundation through the NCN-NEEDS program [1227020-EEC]; Semiconductor Research Corporation FX This work was supported by the U.S. Department of Energy under DOE Cooperative Agreement DE-EE0004946 ("PVMI Bay Area PV Consortium"), the National Science Foundation through the NCN-NEEDS program under Contract 1227020-EEC, and by the Semiconductor Research Corporation. NR 40 TC 11 Z9 11 U1 5 U2 63 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD SEP PY 2015 VL 5 IS 5 BP 1389 EP 1394 DI 10.1109/JPHOTOV.2015.2451000 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CQ2ND UT WOS:000360436800017 ER PT J AU Abusnina, M Matin, M Moutinho, HR Blackburn, JL Alleman, J DeHart, C To, B Al-Jassim, M AF Abusnina, Mohamed Matin, Mohammad Moutinho, Helio R. Blackburn, Jeffrey L. Alleman, Jeffrey DeHart, Clay To, Bobby Al-Jassim, Mowafak TI Suppression of the Cu2-xS Secondary Phases in CZTS Films Through Controlling the Film Elemental Composition SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Cu2ZnSnS4; CZTS; electron back-scattered diffraction (EBSD); Raman scattering; sputtering; sulfurization; thin films ID CU2ZNSNS4 THIN-FILMS; PULSED-LASER DEPOSITION; SOLAR-CELLS; OPTICAL-PROPERTIES; METAL PRECURSORS; SULFURIZATION; FABRICATION AB Kesterite Cu2ZnSnS4 (CZTS) thin films were grown by the sulfurization of stacked metal precursors deposited using radio-frequency magnetron sputtering on Mo-coated soda-lime glass substrates. In this paper, we report the role of the film chemical composition in the evolution of Cu2-xS phases and how to avoid their development through controlling the film composition. Furthermore, the effect of the elemental concentration on the structural and morphological properties of the final CZTS films has been investigated. The prepared CZTS films have a composition ratio M= Cu/(Zn + Sn) varying from 0.81 (Cu-poor) to 1.05 (Cu-rich). X-ray diffraction and Raman scattering studies revealed the presence of Cu2-x S phases in films with a Cu/(Zn + Sn) ratio higher than 1.00 and/or in films with a Sn/Cu ratio close to or less than the stoichiometric value of 0.50. However, Cu2-x S-phases-free CZTS films were achieved with Sn/Cu ratios sufficiently above 50% without regard to the Cu/(Zn + Sn) ratio. Plan and cross-sectional scanning electron microscopy showed compact films, in general. Electron back-scattered diffraction revealed randomly oriented CZTS films. C1 [Abusnina, Mohamed; To, Bobby; Al-Jassim, Mowafak] Natl Renewable Energy Lab, Measurement & Characterizat Dept, Golden, CO 80401 USA. [Matin, Mohammad] Univ Denver, Elect & Comp Engn Dept, Denver, CO 80208 USA. [Moutinho, Helio R.; Blackburn, Jeffrey L.; Alleman, Jeffrey; DeHart, Clay] Natl Renewable Energy Lab, Golden, CO 80401 USA. RP Abusnina, M (reprint author), Natl Renewable Energy Lab, Measurement & Characterizat Dept, Golden, CO 80401 USA. EM abusninam@yahoo.com; mohammad.matin@du.edu; helio.moutinho@nrel.gov; jeffrey.blackburn@nrel.gov; jefferey.alleman@nrel.gov; Clay.DeHart@nrel.gov; Bobby.To@nrel.gov; mowafak.algassim@nrel.gov FU U.S. Department of Energy [DE-AC36-08GO28308] FX This work was supported by the U.S. Department of Energy under Contract DE-AC36-08GO28308 to the National Renewable Energy Laboratory. NR 27 TC 0 Z9 0 U1 3 U2 23 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD SEP PY 2015 VL 5 IS 5 BP 1470 EP 1475 DI 10.1109/JPHOTOV.2015.2447834 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CQ2ND UT WOS:000360436800028 ER PT J AU Lloyd, MA Siah, SC Brandt, RE Serdy, J Johnston, SW Hofstetter, J Lee, YS McCandless, B Buonassisi, T AF Lloyd, Michael A. Siah, Sin-Cheng Brandt, Riley E. Serdy, James Johnston, Steve W. Hofstetter, Jasmin Lee, Yun Seog McCandless, Brian Buonassisi, Tonio TI Two-Step Annealing Study of Cuprous Oxide for Photovoltaic Applications SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE Annealing; charge carrier density; charge carrier mobility; copper compounds; photoconductivity; photovoltaic cells; X-ray diffraction ID SOLAR-CELLS; BUFFER LAYER; CU2O AB The properties of large grain cuprous oxide (Cu2O) foils are explored after the implementation of a controlled post-growth annealing process. P-type foils with a wide range of carrier density are demonstrated, enabling a promising processing window for wide bandgap solar cell devices. Hall measurements at room temperature show increased majority carrier concentration after nitrogen annealing and a reduction in mobility. The progressive change in resistivity with annealing temperature is shown, with values approaching 100 Omega.cm. Carrier recombination, measured by microwave photoconductance decay, shows a discrete change upon annealing. C1 [Lloyd, Michael A.; Siah, Sin-Cheng; Brandt, Riley E.; Serdy, James; Hofstetter, Jasmin; Lee, Yun Seog; Buonassisi, Tonio] MIT, Cambridge, MA 02139 USA. [Johnston, Steve W.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [McCandless, Brian] Inst Energy Convers, Newark, DE 19711 USA. RP Lloyd, MA (reprint author), MIT, 77 Massachusetts Ave, Cambridge, MA 02139 USA. EM mlloyd@udel.edu; sincheng@alum.mit.edu; rbrandt@mit.edu; serdy@mit.edu; steve.johnston@nrel.gov; jhofstet@mit.edu; leeys@mit.edu; bem@udel.edu; buonas-sisi@mit.edu FU National Research Foundation Singapore through Singapore Massachusetts Institute of Technology (MIT) Alliance for Research and Technology's Low Energy Electronic Systems research program; National Science Foundation (NSF) [ECCS-1150878, DMR-0819762, ECS-0335765]; National Renewable Energy Laboratory (NREL) [De-AC36-08-GO28308]; U.S. Department of Energy [DE-AC36-08GO28308]; Government of India through Department of Science and Technology; NSF Graduate Research Fellowship; NRF Singapore FX This work was supported by the National Research Foundation Singapore through the Singapore Massachusetts Institute of Technology (MIT) Alliance for Research and Technology's Low Energy Electronic Systems research program, the National Science Foundation (NSF) CAREER Award ECCS-1150878, the National Renewable Energy Laboratory (NREL) as a part of the Non-Proprietary Partnering Program under Contract De-AC36-08-GO28308 with the U.S. Department of Energy, the US-India Partnership to Advance Clean Energy-Research (PACE-R) for the Solar Energy Research Institute for India and the United States funded jointly by the U.S. Department of Energy under Subcontract DE-AC36-08GO28308 and the Government of India, through the Department of Science and Technology under Subcontract IUSSTF/JCERDC-SERIIUS/2012 dated 22nd Nov. 2012. This work made use of the Microsystems Technology Laboratories, MIT, and the Center for Nanoscale Systems, Harvard University, supported by National Science Foundation (NSF) Awards DMR-0819762 and ECS-0335765, respectively. An NSF Graduate Research Fellowship (R.E.B.) and a Clean Energy Scholarship from NRF Singapore (S.C.S.) are acknowledged. NR 13 TC 1 Z9 1 U1 2 U2 22 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD SEP PY 2015 VL 5 IS 5 BP 1476 EP 1481 DI 10.1109/JPHOTOV.2015.2455332 PG 6 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CQ2ND UT WOS:000360436800029 ER PT J AU Paudel, NR Poplawsky, JD Moore, KL Yan, YF AF Paudel, Naba R. Poplawsky, Jonathan D. Moore, Karren L. Yan, Yanfa TI Current Enhancement of CdTe-Based Solar Cells SO IEEE JOURNAL OF PHOTOVOLTAICS LA English DT Article DE CdSe; close-space sublimation (CSS); thin film; window layer AB We report on the realization of CdTe solar cell photocurrent enhancement using an n-type CdSe heterojunction partner sputtered on commercial SnO2/SnO2:F coated soda-lime glass substrates. With high-temperature close-space sublimation CdTe deposition followed by CdCl2 activation, this thin-film stack allows for substantial interdiffusion at the CdSe/CdTe interface facilitating a CdSexTe1-x alloy formation. The bowing effect causes a reduced optical bandgap of the alloyed absorber layer and, therefore, leads to current enhancement in the long-wavelength region and a decrease in open-circuit voltage (V-OC). To overcome theV(OC) loss and maintain a high short-circuit current (J(SC)), the CdTe cell configuration has been modified using combined CdS: O/CdSe window layers. The new device structure has demonstrated enhanced collection from both short-and long-wavelength regions as well as a V-OC improvement. With an optimized synthesis process, a small-area cell using CdS: O/CdSe window layer showed an efficiency of 15.2% with a V-OC of 831 mV, a J(SC) of 26.3 mA/cm(2), and a fill factor of 69.5%, measured under an AM1.5 illumination without antireflection coating. The results provide new directions for further improvement of CdTe-based solar cells. C1 [Paudel, Naba R.] Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA. [Paudel, Naba R.; Yan, Yanfa] Univ Toledo, Wright Ctr Photovolta Innovat & Commercializat, Toledo, OH 43606 USA. [Poplawsky, Jonathan D.; Moore, Karren L.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA. RP Paudel, NR (reprint author), Univ Toledo, Dept Phys & Astron, Toledo, OH 43606 USA. EM naba.paudel@utoledo.edu; poplawskyjd@ornl.gov; morekl1@ornl.gov; yanfa.yan@utoledo.edu RI Poplawsky, Jonathan/Q-2456-2015 OI Poplawsky, Jonathan/0000-0002-4272-7043 FU Department of Energy (DOE) F PACE program; ORNL's Center for Nanophase Materials Sciences; U.S. Department of Energy [DE-AC05-00OR22725] FX This work was supported in part by Department of Energy (DOE) F PACE program and by ORNL's Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility. This paper has been authored by UT-Battelle, LLC under Contract DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a nonexclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this paper, or allow others to do so, for United States Government purposes. The Department of Energy will provide public access to these results of federally sponsored research in accordance with the DOE Public Access Plan (http://energy.gov/downloads/doe-public-access-plan). NR 16 TC 4 Z9 4 U1 5 U2 47 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 2156-3381 J9 IEEE J PHOTOVOLT JI IEEE J. Photovolt. PD SEP PY 2015 VL 5 IS 5 BP 1492 EP 1496 DI 10.1109/JPHOTOV.2015.2458040 PG 5 WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied SC Energy & Fuels; Materials Science; Physics GA CQ2ND UT WOS:000360436800032 ER PT J AU Overholt, P Ortiz, D Silverstein, A AF Overholt, Phil Ortiz, David Silverstein, Alison TI Synchrophasor Technology and the DOE SO IEEE POWER & ENERGY MAGAZINE LA English DT Article C1 [Overholt, Phil; Ortiz, David] US DOE, Washington, DC 20585 USA. [Silverstein, Alison] North Amer SynchroPhasor Initiat, Pflugerville, TX USA. RP Overholt, P (reprint author), US DOE, Washington, DC 20585 USA. NR 1 TC 0 Z9 0 U1 1 U2 1 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 1540-7977 EI 1558-4216 J9 IEEE POWER ENERGY M JI IEEE Power Energy Mag. PD SEP-OCT PY 2015 VL 13 IS 5 BP 14 EP 17 DI 10.1109/MPE.2015.2431211 PG 4 WC Engineering, Electrical & Electronic SC Engineering GA CP7NM UT WOS:000360074900002 ER PT J AU Fahimi, B Mohammed, O Toliyat, H Kirtley, J Pekarek, S Parsa, L Hameyer, K Sarikhani, A Muljadi, E Hendershot, J AF Fahimi, Babak Mohammed, Osama Toliyat, Hamid Kirtley, James Pekarek, Steven Parsa, Leila Hameyer, Kay Sarikhani, Ali Muljadi, Eduard Hendershot, Jim TI Guest Editorial Optimal Design of Electric Machines SO IEEE TRANSACTIONS ON ENERGY CONVERSION LA English DT Editorial Material C1 [Fahimi, Babak] Univ Texas Dallas, Richardson, TX 75080 USA. [Mohammed, Osama] Florida Int Univ, Miami, FL 33199 USA. [Toliyat, Hamid] Texas A&M Univ, College Stn, TX 77843 USA. [Kirtley, James] MIT, Cambridge, MA 02139 USA. [Pekarek, Steven] Purdue Univ, W Lafayette, IN 47907 USA. [Parsa, Leila] Rensselaer Polytech Inst, Troy, NY 12180 USA. [Hameyer, Kay] Rhein Westfal TH Aachen, D-52062 Aachen, Germany. [Sarikhani, Ali] Whirlpool Corp, Benton Harbor, MI 49022 USA. [Muljadi, Eduard] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Hendershot, Jim] Motorsolver LLC, Crestwood, KY 40014 USA. RP Fahimi, B (reprint author), Univ Texas Dallas, Richardson, TX 75080 USA. EM fahimi@utdallas.edu RI Mohammed, Osama/L-7113-2015 OI Mohammed, Osama/0000-0002-2586-4046 NR 0 TC 1 Z9 1 U1 0 U2 2 PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC PI PISCATAWAY PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA SN 0885-8969 EI 1558-0059 J9 IEEE T ENERGY CONVER JI IEEE Trans. Energy Convers. PD SEP PY 2015 VL 30 IS 3 BP 1143 EP 1143 DI 10.1109/TEC.2015.2458232 PG 1 WC Energy & Fuels; Engineering, Electrical & Electronic SC Energy & Fuels; Engineering GA CQ2NZ UT WOS:000360439300037 ER PT J AU Powell, JD Hutchison, JR Hess, BM Straub, TM AF Powell, J. D. Hutchison, J. R. Hess, B. M. Straub, T. M. TI Bacillus anthracis spores germinate extracellularly at air-liquid interface in an invitro lung model under serum-free conditions SO JOURNAL OF APPLIED MICROBIOLOGY LA English DT Article DE anthrax; Bacillus anthracis; germination; lung epithelial; spore; Sterne ID EPITHELIAL-CELLS; INHALATIONAL ANTHRAX; MAMMALIAN-CELLS; DISSEMINATION; GLUTAMINE; GROWTH; RESISTANCE; ENTRY; HOST; ACID AB AimsTo better understand the parameters that govern spore dissemination after lung exposure using invitro cell systems. Methods and ResultsWe evaluated the kinetics of uptake, germination and proliferation of Bacillus anthracis Sterne spores in association with human primary lung epithelial cells, Calu-3 and A549 cell lines. We also analysed the influence of various cell culture medium formulations related to spore germination. ConclusionsWe found negligible spore uptake by epithelial cells, but germination and proliferation of spores in the serum-free extracellular environment was evident. Spore germination was appreciably higher in immortalized cell cultures than in primary epithelial cells. Additionally, spores still germinated apically at a mucus-secreting air-liquid interface lung barrier that was devoid of cell culture medium much earlier than medium-only controls. Significance and Impact of the StudyThe role of lung epithelial cells in B.anthracis spore dissemination after inhalation remains poorly defined and rather controversial. These results are novel as they show spore germination is appreciably enhanced in the presence of lung cells invitro, however, the cell line and cell state (air-liquid interface vs submerged in medium) dictates the extent of germination and in some cases proliferation. C1 [Powell, J. D.; Hutchison, J. R.; Hess, B. M.; Straub, T. M.] Pacific NW Natl Lab, Chem & Biol Signature Sci Grp, Richland, WA 99352 USA. RP Powell, JD (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN P7-50, Richland, WA 99352 USA. EM joshua.powell@pnnl.gov FU Department of Energy's Office of Biological and Environmental Research [48446]; Department of Homeland Security, Science and Technology Directorate [HSHQPM-14-X-00037]; United States Department of Energy [DE-AC06-76RLO] FX Part of the research was performed using the Environmental Molecular Science Laboratory (EMSL), a national scientific user facility sponsored by the Department of Energy's Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory under EMSL user proposal 48446. The Department of Homeland Security, Science and Technology Directorate provided funding for this research through contract HSHQPM-14-X-00037 to Pacific Northwest National Laboratory. Pacific Northwest National Laboratory is operated by Battelle Memorial Institute for the United States Department of Energy under contract DE-AC06-76RLO. NR 34 TC 1 Z9 1 U1 0 U2 12 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1364-5072 EI 1365-2672 J9 J APPL MICROBIOL JI J. Appl. Microbiol. PD SEP PY 2015 VL 119 IS 3 BP 711 EP 723 DI 10.1111/jam.12872 PG 13 WC Biotechnology & Applied Microbiology; Microbiology SC Biotechnology & Applied Microbiology; Microbiology GA CP9RA UT WOS:000360231000010 PM 26075586 ER PT J AU Hossain, A Bolotnikov, AE Camarda, GS Cui, Y Gul, R Kim, KH Roy, UN Tong, X Yang, G James, RB AF Hossain, A. Bolotnikov, A. E. Camarda, G. S. Cui, Y. Gul, R. Kim, K. -H. Roy, U. N. Tong, X. Yang, G. James, R. B. TI Analysis of Defects on Chemically-Treated CdZnTe Surfaces SO JOURNAL OF ELECTRONIC MATERIALS LA English DT Article; Proceedings Paper CT US Workshop on the Physics and Chemistry of II-VI Materials CY OCT 20-23, 2014 CL Baltimore, MD SP US Army RDECOM CERDEC Night Vision & Elect Sensors Directorate, US Army Res Lab, US Army SMDC, Penn State Univ, US Navy Electro-Opt Ctr, Off Naval Res, AF Res Lab, Army Res Off, Minerals, Metal & Mat Soc DE CdZnTe; substrate and radiation detector; dislocations; chemo-mechanical polishing; metal-semiconductor interface ID RADIATION DETECTORS; CRYSTAL-GROWTH; PERFORMANCE AB In this work, we focused on investigating the various defects that extend into the near-surface region of CdZnTe (CZT) crystals, and on exploring processing techniques for producing a smooth, non-conductive surface that is ideal for growing thin films and depositing contacts. We determined the surface's features and the chemical species present using atomic-force microscopy, x-ray photoelectron spectroscopy, and scanning electron microscopy (SEM), coupled with energy-dispersive spectroscopy. We revealed crystallographic defects, e.g., sub-grains and dislocations on the CZT crystals' surfaces, after employing selected chemical etchants, and then characterized them using optical microscopy, SEM and optical profilometer. Our experimental data imply that the surface defects and chemical species induced by chemical processing may alter the material's interfacial behavior, and ultimately significantly influence the performance of radiation detectors. C1 [Hossain, A.; Bolotnikov, A. E.; Camarda, G. S.; Cui, Y.; Gul, R.; Roy, U. N.; Tong, X.; Yang, G.; James, R. B.] Brookhaven Natl Lab, Upton, NY 11973 USA. [Kim, K. -H.] Korea Univ, Dept Radiol Sci, Seoul 136703, South Korea. RP Hossain, A (reprint author), Brookhaven Natl Lab, Upton, NY 11973 USA. EM hossain@bnl.gov NR 9 TC 0 Z9 0 U1 2 U2 24 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0361-5235 EI 1543-186X J9 J ELECTRON MATER JI J. Electron. Mater. PD SEP PY 2015 VL 44 IS 9 BP 3018 EP 3022 DI 10.1007/s11664-015-3742-4 PG 5 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied SC Engineering; Materials Science; Physics GA CQ0TX UT WOS:000360311300010 ER PT J AU Egarievwe, SU Hossain, A Okwechime, IO Gul, R James, RB AF Egarievwe, Stephen U. Hossain, Anwar Okwechime, Ifechukwude O. Gul, Rubi James, Ralph B. TI Effects of Chemomechanical Polishing on CdZnTe X-ray and Gamma-Ray Detectors SO JOURNAL OF ELECTRONIC MATERIALS LA English DT Article; Proceedings Paper CT US Workshop on the Physics and Chemistry of II-VI Materials CY OCT 20-23, 2014 CL Baltimore, MD SP US Army RDECOM CERDEC Night Vision & Elect Sensors Directorate, US Army Res Lab, US Army SMDC, Penn State Univ, US Navy Electro-Opt Ctr, Off Naval Res, AF Res Lab, Army Res Off, Minerals, Metal & Mat Soc DE CdZnTe; chemomechanical polishing; leakage current; spectral response; x-ray photoelectron spectroscopy ID CADMIUM ZINC TELLURIDE; RADIATION DETECTORS; CDTE; PERFORMANCE; PASSIVATION AB Mechanically polishing cadmium zinc telluride (CdZnTe) wafers for x-ray and gamma-ray detectors often is inadequate in removing surface defects caused by cutting them from the ingots. Fabrication-induced defects, such as surface roughness, dangling bonds, and nonstoichiometric surfaces, often are reduced through polishing and etching the surface. In our earlier studies of mechanical polishing with alumina powder, etching with hydrogen bromide in hydrogen peroxide solution, and chemomechanical polishing with bromine-methanol-ethylene glycol solution, we found that the chemomechanical polishing process produced the least surface leakage current. In this research, we focused on using two chemicals to chemomechanically polish CdZnTe wafers after mechanical polishing, viz. bromine-methanol-ethylene glycol (BME) solution, and hydrogen bromide (HBr) in a hydrogen peroxide and ethylene-glycol solution. We used x-ray photoelectron spectroscopy (XPS), current-voltage (I-V) measurements, and Am-241 spectral response measurements to characterize and compare the effects of each solution. The results show that the HBr-based solution produced lower leakage current than the BME solution. Results from using the same chemomechanical polishing solution on two samples confirmed that the surface treatment affects the measured bulk current (a combination of bulk and surface currents). XPS results indicate that the tellurium oxide to tellurium peak ratios for the mechanical polishing process were reduced significantly by chemomechanical polishing using the BME solution (78.9% for Te 3d O-5/2(2) and 76.7% for Te 3d O-3/2(2)) compared with the HBr-based solution (27.6% for Te 3d O-5/2(2) and 35.8% for Te 3d O-3/2(2)). Spectral response measurements showed that the 59.5-keV peak of Am-241 remained under the same channel number for all three CdZnTe samples. While the BME-based solution gave a better performance of 7.15% full-width at half-maximum (FWHM) compared with 7.59% FWHM for the HBr-based solution, the latter showed a smaller variation in performance of 0.39% FWHM over 7 days compared with 0.69% for the BME-based solution. C1 [Egarievwe, Stephen U.; Okwechime, Ifechukwude O.; Gul, Rubi] Alabama A&M Univ, Nucl Engn & Radiol Sci Ctr, Normal, AL 35762 USA. [Egarievwe, Stephen U.; Hossain, Anwar; Gul, Rubi; James, Ralph B.] Brookhaven Natl Lab, Dept Nonproliferat & Natl Secur, Upton, NY 11973 USA. RP Egarievwe, SU (reprint author), Alabama A&M Univ, Nucl Engn & Radiol Sci Ctr, Normal, AL 35762 USA. EM stephen.egarievwe@aamu.edu FU US Department of Homeland Security, Domestic Nuclear Detection Office, under contract/IAA [2012-DN-077-ARI065-03]; US Nuclear Regulatory Commission [NRC-27-10-514]; US Department of Energy Office of Defense Nuclear Nonproliferation RD FX This work has been supported by the US Department of Homeland Security, Domestic Nuclear Detection Office, under competitively awarded contract/IAA award number 2012-DN-077-ARI065-03. Alabama A&M University researchers were also supported by the US Nuclear Regulatory Commission through award number NRC-27-10-514, and BNL scientists received support from the US Department of Energy Office of Defense Nuclear Nonproliferation R&D. These supports do not constitute an expressed or implied endorsement by the US Government. NR 19 TC 2 Z9 2 U1 2 U2 22 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0361-5235 EI 1543-186X J9 J ELECTRON MATER JI J. Electron. Mater. PD SEP PY 2015 VL 44 IS 9 BP 3194 EP 3201 DI 10.1007/s11664-015-3881-7 PG 8 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied SC Engineering; Materials Science; Physics GA CQ0TX UT WOS:000360311300034 ER PT J AU Farrell, S Barnes, T Metzger, WK Park, JH Kodama, R Sivananthan, S AF Farrell, S. Barnes, T. Metzger, W. K. Park, J. H. Kodama, R. Sivananthan, S. TI In Situ Arsenic Doping of CdTe/Si by Molecular Beam Epitaxy SO JOURNAL OF ELECTRONIC MATERIALS LA English DT Article; Proceedings Paper CT US Workshop on the Physics and Chemistry of II-VI Materials CY OCT 20-23, 2014 CL Baltimore, MD SP US Army RDECOM CERDEC Night Vision & Elect Sensors Directorate, US Army Res Lab, US Army SMDC, Penn State Univ, US Navy Electro-Opt Ctr, Off Naval Res, AF Res Lab, Army Res Off, Minerals, Metal & Mat Soc DE Molecular beam epitaxy; CdTe; arsenic doping; SIMS; photovoltaics; II-VI AB p-Type doping of the absorbed layer has been a significant challenge for CdTe solar cells. In this work, we report on in situ arsenic doping of molecular beam epitaxy (MBE) CdTe grown on Si(211) and the use of a cadmium overpressure to enhance incorporation. When growing CdTe:As without a Cd overpressure, extremely high As fluxes are required to achieve noticeable amounts of arsenic incorporation. By supplying a Cd flux during growth, the As incorporation increases by an order of magnitude. By including a Cd overpressure during growth, we have obtained single-crystal CdTe:As films with As incorporation concentration of . An activation anneal was performed on these films in a rapid thermal annealing furnace, resulting in p-type layers with net carrier concentration of similar to 5 x 10(16) cm(-3). C1 [Farrell, S.; Barnes, T.; Metzger, W. K.] Natl Renewable Energy Lab, Golden, CO 80401 USA. [Park, J. H.; Kodama, R.; Sivananthan, S.] EPIR Technol Inc, Bolingbrook, IL 60440 USA. RP Farrell, S (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA. EM stuart.farrell@nrel.gov FU US Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy Laboratory FX The work was support by the US Department of Energy under Contract No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. SIMS measurements were provide by Dr. A. Wang at Evans Analytical Group. NR 7 TC 1 Z9 1 U1 0 U2 11 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0361-5235 EI 1543-186X J9 J ELECTRON MATER JI J. Electron. Mater. PD SEP PY 2015 VL 44 IS 9 BP 3202 EP 3206 DI 10.1007/s11664-015-3913-3 PG 5 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied SC Engineering; Materials Science; Physics GA CQ0TX UT WOS:000360311300035 ER PT J AU Duff, MC Washington, AL Teague, LC Wright, JS Burger, A Groza, M Buliga, V AF Duff, Martine C. Washington, Aaron L. Teague, Lucile C. Wright, Jonathan S. Burger, Arnold Groza, Michael Buliga, Vladimir TI Use of Sub-bandgap Illumination to Improve Radiation Detector Resolution of CdZnTe SO JOURNAL OF ELECTRONIC MATERIALS LA English DT Article; Proceedings Paper CT US Workshop on the Physics and Chemistry of II-VI Materials CY OCT 20-23, 2014 CL Baltimore, MD SP US Army RDECOM CERDEC Night Vision & Elect Sensors Directorate, US Army Res Lab, US Army SMDC, Penn State Univ, US Navy Electro-Opt Ctr, Off Naval Res, AF Res Lab, Army Res Off, Minerals, Metal & Mat Soc DE Electrooptic effect; charge collection; secondary phases ID CADMIUM-ZINC-TELLURIDE; GAMMA-RAY DETECTORS; ELECTRIC-FIELD; PERFORMANCE; CDTE AB The performance of Cd1-x Zn (x) Te (CZT) materials for room-temperature gamma/x-ray radiation detection continues to improve in terms of material quality and detector design. In our prior publications, we investigated the use of multiple wavelengths of light (in the visible and infrared) to target charge carriers at various trap energies and physical positions throughout crystals. Light exposure significantly alters the charge mobility and improves carrier collection at the anode contact. This study presents an investigation of material performance as a radiation detector during such illumination. The decrease in charge trapping and increase in charge collection due to a higher probability of free electron release from traps contributed to an increase in the resolution-based performance of the detector through controlled illumination. We investigated the performance improvement of CZT crystals with previously known levels of intrinsic defects and secondary phases, at various voltages, light-emitting diode (LED) light wavelengths, and shaping times. Although our setup was clearly not optimized for radiation detector performance, it demonstrated substantial resolution improvements (based on full-width at half-maximum using 662-keV gamma rays from Cs-137 upon illumination with 950-nm light) of 16% to 38% in comparison with unilluminated CZT under similar conditions. This manuscript includes discussion of the electrooptic behavior and its effect on performance. Additional testing and fabrication of a detector that incorporates such LED light optimization could lead to improved performance with existing detector-grade materials. C1 [Duff, Martine C.; Washington, Aaron L.; Teague, Lucile C.; Wright, Jonathan S.] Savannah River Natl Lab, Aiken, SC 29808 USA. [Burger, Arnold; Groza, Michael; Buliga, Vladimir] Fisk Univ, Nashville, TN 37208 USA. RP Duff, MC (reprint author), Savannah River Natl Lab, Aiken, SC 29808 USA. EM martine.duff@srnl.doe.gov FU US Dept. of Energy (DOE) [DE-AC09-08SR22470]; USDOE-National Nuclear Security Administration through Office of Defense Nuclear Nonproliferation Research and Development-NA-22 [DE-FG52-05NA27035]; National Science Foundation through Fisk University Center for Physics and Chemistry of Materials (CPCoM); CREST Program [CA: HRD-0420516] FX This project was conducted in conjunction with work accomplished under Contract No. DE-AC09-08SR22470 with the US Dept. of Energy (DOE). This work was supported by the USDOE-National Nuclear Security Administration through the Office of Defense Nuclear Nonproliferation Research and Development-NA-22 (Grant No. DE-FG52-05NA27035) and the National Science Foundation through the Fisk University Center for Physics and Chemistry of Materials (CPCoM), Cooperative Agreement CA: HRD-0420516 (CREST Program). We thank Redlen Technologies for supplying the crystals for our studies. NR 33 TC 0 Z9 0 U1 1 U2 12 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0361-5235 EI 1543-186X J9 J ELECTRON MATER JI J. Electron. Mater. PD SEP PY 2015 VL 44 IS 9 BP 3207 EP 3213 DI 10.1007/s11664-015-3926-y PG 7 WC Engineering, Electrical & Electronic; Materials Science, Multidisciplinary; Physics, Applied SC Engineering; Materials Science; Physics GA CQ0TX UT WOS:000360311300036 ER PT J AU VanZwieten, J McAnally, W Ahmad, J Davis, T Martin, J Bevelhimer, M Cribbs, A Lippert, R Hudon, T Trudeau, M AF VanZwieten, James McAnally, William Ahmad, Jameel Davis, Trey Martin, James Bevelhimer, Mark Cribbs, Allison Lippert, Renee Hudon, Thomas Trudeau, Matthew TI In-Stream Hydrokinetic Power: Review and Appraisal SO JOURNAL OF ENERGY ENGINEERING LA English DT Article DE Hydropower; Hydrokinetic; Streams; Tidal power; River power; Ocean current energy; Marine renewable energy; In-stream hydro ID COORDINATE OCEAN MODEL; ENERGY; CAVITATION; RESOURCE; TURBINES; CURRENTS; SYSTEM; HYCOM AB The objective of this paper is to provide a review of in-stream hydrokinetic power, which is defined as electric power generated by devices capturing the energy of naturally flowing water-stream, tidal, or open ocean flows-without impounding the water. North America has significant in-stream energy resources, and hydrokinetic electric power technologies to harness those resources have the potential to make a significant contribution to U.S. electricity needs by adding as much as 120 TWh/year from rivers alone to the present hydroelectric power generation capacity. Additionally, tidal and ocean current resources in the U.S. respectively contain 438 TWh/year and 163 TWh/year of extractable power. Among their attractive features, in-stream hydrokinetic operations do not contribute to greenhouse gas emissions or other air pollution and have less visual impact than wind turbines. Since these systems do no utilize dams the way traditional hydropower systems typically do, their impact on the environment will differ, and a small but growing number of studies support conclusions regarding those impacts. Potential environmental impacts include altered water quality, altered sediment deposition, altered habitats, direct impact on biota, and navigability of waterways. (C) 2014 American Society of Civil Engineers. C1 [VanZwieten, James] Florida Atlantic Univ, Southeast Natl Marine Renewable Energy Ctr, Boca Raton, FL 33431 USA. [McAnally, William] Mississippi State Univ, Geosyst Res Inst, Engn, Mississippi State, MS 39762 USA. [Ahmad, Jameel] Cooper Union Coll, Dept Civil Engn, New York, NY 10003 USA. [Ahmad, Jameel] Cooper Union Coll, George Fox Chair Urban Infrastruct, New York, NY 10003 USA. [Davis, Trey] Wavelink Inc, Huntsville, AL 35806 USA. [Davis, Trey] US Army, Engineer Res & Dev Ctr, Vicksburg, MS 39180 USA. [Martin, James] Mississippi State Univ, Dept Civil & Environm Engn, Mississippi State, MS 39762 USA. [Bevelhimer, Mark] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA. [Cribbs, Allison] Ecomerit Technol, Santa Barbara, CA 93101 USA. [Lippert, Renee] Florida Atlantic Univ, Dept Ocean & Mech Engn, Dania, FL 33004 USA. [Hudon, Thomas] PCCI Inc, Alexandria, VA 22314 USA. [Trudeau, Matthew] Boeing Co, Seattle, WA 98124 USA. RP VanZwieten, J (reprint author), Florida Atlantic Univ, Southeast Natl Marine Renewable Energy Ctr, 777 Glades Rd, Boca Raton, FL 33431 USA. EM jvanzwi@fau.edu; mcanally@ngi.msstate.edu; ahmad@cooper.edu; trey.e.davis@us.army.mil; jmartin@cee.msstate.edu; bevelhimerms@ornl.gov; acribbs@ecomerittech.com; renee.lippert@gmail.com; thudon@pccii.com; mgtrudeau@gmail.com NR 66 TC 1 Z9 1 U1 4 U2 52 PU ASCE-AMER SOC CIVIL ENGINEERS PI RESTON PA 1801 ALEXANDER BELL DR, RESTON, VA 20191-4400 USA SN 0733-9402 EI 1943-7897 J9 J ENERG ENG JI J. Energy Eng.-ASCE PD SEP PY 2015 VL 141 IS 3 AR 04014024 DI 10.1061/(ASCE)EY.1943-7897.0000197 PG 16 WC Energy & Fuels; Engineering, Civil SC Energy & Fuels; Engineering GA CP5SY UT WOS:000359945900016 ER PT J AU Zhan, PP Wang, YL Zhao, SH Liu, CY Wang, YS Wen, MX Mao, JH Wei, GW Zhang, PJ AF Zhan, Panpan Wang, Yuli Zhao, Shihu Liu, Chunyan Wang, Yunshan Wen, Mingxin Mao, Jian-Hua Wei, Guangwei Zhang, Pengju TI FBXW7 negatively regulates ENO1 expression and function in colorectal cancer SO LABORATORY INVESTIGATION LA English DT Article ID HAPLOINSUFFICIENT TUMOR-SUPPRESSOR; PROTEOMICS-BASED IDENTIFICATION; ALPHA-ENOLASE; HEPATOCELLULAR-CARCINOMA; QUANTITATIVE PROTEOMICS; THYROID-CARCINOMA; UBIQUITIN LIGASE; GASTRIC-CANCER; LUNG-CANCER; TARGETS AB FBXW7 (F-box and WD40 domain protein 7) is a tumor suppressor frequently inactivated in human cancers. The precise molecular mechanisms by which FBXW7 exerts antitumor activity remain under intensive investigation and are thought to relate in part to FBXW7-mediated destruction of key cancer-relevant proteins. Enolase 1 (ENO1) possesses oncogenic activity and is often overexpressed in various human cancers, besides its critical role in glycolysis. However, the detailed regulatory mechanisms of ENO1 expression remain unclear. Here we show that the elevated expression of ENO1 was identified in FBXW7-depletion HCT116 cells through two-dimensional protein electrophoresis and mass spectrometry assays (2DE-MS). Subsequent western blotting and immunohistochemical assays confirmed that ENO1 expression reversely correlates with FBXW7 expression in several cells and colon cancer tissues. Furthermore, we show that FBXW7 physically binds to ENO1 and targets ENO1 for ubiquitin-mediated degradation. Functionally, we found that FBXW7 suppresses the ENO1-induced gene expression, lactate production, cell proliferation and migration. These findings suggest that ENO1 is a novel substrate of FBXW7, and its activity can be negatively regulated by FBXW7 at the posttranslational level. Our work provides a novel molecular insight into FBXW7-directed tumor suppression through regulation of ENO1. C1 [Zhan, Panpan; Zhao, Shihu; Liu, Chunyan; Mao, Jian-Hua; Zhang, Pengju] Shandong Univ, Sch Med, Dept Biochem & Mol Biol, Jinan 250012, Shandong, Peoples R China. [Wang, Yuli; Wang, Yunshan; Wen, Mingxin; Wei, Guangwei] Shandong Univ, Sch Med, Dept Anat, Jinan 250012, Shandong, Peoples R China. [Wang, Yuli; Wang, Yunshan; Wen, Mingxin; Wei, Guangwei] Shandong Univ, Sch Med, Key Lab Expt Teratol, Minist Educ, Jinan 250012, Shandong, Peoples R China. [Mao, Jian-Hua] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Life Sci Div, Berkeley, CA 94720 USA. RP Zhang, PJ (reprint author), Shandong Univ, Sch Med, Dept Biochem & Mol Biol, 44 Wenhua Xi Rd, Jinan 250012, Shandong, Peoples R China. EM zhpj@sdu.edu.cn FU National Natural Science Foundation of China [81172528, 31271461, 81472583, 81402193, 81470127]; Taishan Scholar Program of Shandong Province; National Institutes of Health, National Cancer Institute [R01 CA116481]; Low Dose Scientific Focus Area, Office of Biological and Environmental Research, US Department of Energy [DE-AC02-05CH11231]; China Postdoctoral Science Foundation [2011M501136, 2012T50616] FX We thank B Vogelstein for providing us with the HCT116 FBXW7-/- and DLD-1 FBXW7-/- cell lines. This work was supported by the National Natural Science Foundation of China Nos. 81172528, 31271461 and 81472583 and the Taishan Scholar Program of Shandong Province (to GW); by the National Institutes of Health, National Cancer Institute Grant R01 CA116481, and the Low Dose Scientific Focus Area, Office of Biological and Environmental Research, US Department of Energy (DE-AC02-05CH11231) (to JHM); by National Natural Science Foundation of China No. 81402193 (to WYS); and by the National Natural Science Foundation of China No. 81470127 and China Postdoctoral Science Foundation Funded Project Nos. 2011M501136 and 2012T50616 (to ZPJ). NR 39 TC 7 Z9 8 U1 0 U2 5 PU NATURE PUBLISHING GROUP PI NEW YORK PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA SN 0023-6837 EI 1530-0307 J9 LAB INVEST JI Lab. Invest. PD SEP PY 2015 VL 95 IS 9 BP 995 EP 1004 DI 10.1038/labinvest.2015.71 PG 10 WC Medicine, Research & Experimental; Pathology SC Research & Experimental Medicine; Pathology GA CQ2AY UT WOS:000360402900003 PM 26097998 ER PT J AU Merrill, FE AF Merrill, F. E. TI Imaging with penetrating radiation for the study of small dynamic physical processes SO LASER AND PARTICLE BEAMS LA English DT Article DE Charged particle radiography; Electron radiography; Neutron imaging; Neutron radiography; Proton radiography ID PROTON RADIOGRAPHY AB Since Roentgen's discovery of X rays in the late 1800s the use of penetrating radiation to form images has become a part of our everyday life as well as providing a useful tool for the scientific study of processes that have been previously impossible to measure. This can include the study of processes that are too deeply embedded in opaque materials for direct observation, or that occur on a length or time scale smaller than otherwise can be easily measured. As technologies to generate penetrating radiation and quickly collect images have matured, new techniques have emerged to measure processes that have been hidden for many years. One example is advances in flash radiography using charged particles as radiographic probes, including proton radiography and electron radiography. Recently the successful commissioning of proton microscope systems has provided remarkable improvements in spatial resolution. These techniques are being implemented for applications with electron radiography. With the evolution of these new techniques comes the opportunity to choose the probe that provides the maximum information for the desired measurement. This paper describes these new imaging techniques, predicts the capabilities of high-energy electron radiography, and provides a guide for identifying the optimal probe for a wide range of measurements. C1 Los Alamos Natl Lab, Los Alamos, NM 87544 USA. RP Merrill, FE (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87544 USA. EM fmerrill@lanl.gov NR 17 TC 1 Z9 1 U1 0 U2 2 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0263-0346 EI 1469-803X J9 LASER PART BEAMS JI Laser Part. Beams PD SEP PY 2015 VL 33 IS 3 BP 425 EP 431 DI 10.1017/S0263034615000282 PG 7 WC Physics, Applied SC Physics GA CQ2QM UT WOS:000360446200009 ER PT J AU Del Sorbo, D Arikawa, Y Batani, D Beg, F Breil, J Chen, H Feugeas, JL Fujioka, S Hulin, S Koga, M Maclean, H Morace, A Namimoto, T Nazarov, W Nicolai, P Nishimura, H Ozaki, T Sakaki, T Santos, JJ Spindloe, C Tanaka, KA Vaisseau, X Veltcheva, M Yabuchi, T Zhang, Z AF Del Sorbo, D. Arikawa, Y. Batani, D. Beg, F. Breil, J. Chen, H. Feugeas, J. L. Fujioka, S. Hulin, S. Koga, M. Maclean, H. Morace, A. Namimoto, T. Nazarov, W. Nicolai, Ph. Nishimura, H. Ozaki, T. Sakaki, T. Santos, J. J. Spindloe, Ch. Tanaka, K. A. Vaisseau, X. Veltcheva, M. Yabuchi, T. Zhang, Z. TI Approach to the study of fast electron transport in cylindrically imploded targets SO LASER AND PARTICLE BEAMS LA English DT Article DE Fast ignition; Inertial confinement fusion; Relativistic electron transport; Warm and dense matter ID FAST IGNITION; GAIN; LASERS; MATTER AB The transport of relativistic electron beam in compressed cylindrical targets was studied from a numerical and experimental point of view. In the experiment, cylindrical targets were imploded using the Gekko XII laser facility of the Institute of Laser Engineering. Then the fast electron beam was created by shooting the LFEX laser beam. The penetration of fast electrons was studied by observing K emission from tracer layers in the target. C1 [Del Sorbo, D.; Batani, D.; Breil, J.; Feugeas, J. L.; Hulin, S.; Nicolai, Ph.; Sakaki, T.; Santos, J. J.; Vaisseau, X.; Veltcheva, M.] Univ Bordeaux, CELIA Ctr Lasers Intenses & Applicat, CNRS, CEA,UMR 5107, F-33405 Talence, France. [Arikawa, Y.; Fujioka, S.; Koga, M.; Morace, A.; Namimoto, T.; Nishimura, H.; Zhang, Z.] Osaka Univ, ILE, Osaka, Japan. [Beg, F.] UCSD, La Jolla, CA USA. [Chen, H.; Maclean, H.] LLNL, Livermore, CA USA. [Nazarov, W.] St Andrews Univ, St Andrews, Fife, Scotland. [Ozaki, T.] Natl Inst Fus Sci, Toki, Gifu, Japan. [Spindloe, Ch.] Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England. [Tanaka, K. A.; Yabuchi, T.] Osaka Univ, Grad Sch Engn, Osaka, Japan. RP Batani, D (reprint author), Univ Bordeaux, CELIA Ctr Lasers Intenses & Applicat, CNRS, CEA,UMR 5107, F-33405 Talence, France. EM batani@celia.u-bordeaux1.fr RI Arikawa, Yasunobu/L-8760-2015; Morace, Alessio/C-1048-2016 OI Arikawa, Yasunobu/0000-0002-3142-3060; Morace, Alessio/0000-0001-8795-834X FU COST action [MP1208]; ANR-TERRE FX The authors want to thank the ILE technical team for the help, the ANR-TERRE for the fundings, Luca Antonelli, Luca Fedeli and Claudio Bellei for interesting discussions about this topic. They also acknowledge the support of the COST action MP1208 "Developing the Physics and the Scientific Community for Inertial Fusion". NR 31 TC 1 Z9 1 U1 0 U2 11 PU CAMBRIDGE UNIV PRESS PI NEW YORK PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA SN 0263-0346 EI 1469-803X J9 LASER PART BEAMS JI Laser Part. Beams PD SEP PY 2015 VL 33 IS 3 BP 525 EP 534 DI 10.1017/S0263034615000592 PG 10 WC Physics, Applied SC Physics GA CQ2QM UT WOS:000360446200021 ER PT J AU Vanormelingen, P Evans, KM Mann, DG Lance, S Debeer, AE D'Hondt, S Verstraete, T De Meester, L Vyverman, W AF Vanormelingen, Pieter Evans, Katharine M. Mann, David G. Lance, Stacey Debeer, Ann-Eline D'Hondt, Sofie Verstraete, Tine De Meester, Luc Vyverman, Wim TI Genotypic diversity and differentiation among populations of two benthic freshwater diatoms as revealed by microsatellites SO MOLECULAR ECOLOGY LA English DT Article DE benthic diatoms; Eunotia bilunaris "robust'; genotypic diversity; microsatellites; ponds; population differentiation; rbcL; Sellaphora capitata ID MARINE PLANKTONIC DIATOM; SKELETONEMA-COSTATUM BACILLARIOPHYCEAE; DINOFLAGELLATE ALEXANDRIUM-TAMARENSE; NITZSCHIA-PUNGENS BACILLARIOPHYCEAE; SPECIES COMPLEX BACILLARIOPHYTA; GENETIC DIFFERENTIATION; DITYLUM-BRIGHTWELLII; NATURAL-POPULATIONS; COMPUTER-PROGRAM; COASTAL WATERS AB Given their large population sizes and presumed high dispersal capacity, protists are expected to exhibit homogeneous population structure over large spatial scales. On the other hand, the fragmented and short-lived nature of the lentic freshwater habitats that many protists inhabit promotes strong population differentiation. We used microsatellites in two benthic freshwater diatoms, Eunotia bilunaris robust' and Sellaphora capitata, sampled from within a pond and connected ponds, through isolated ponds from the same region to western Europe to determine the spatial scale at which differentiation appears. Because periods of low genotypic diversity contribute to population differentiation, we also assessed genotypic diversity. While genotypic diversity was very high to maximal in most samples of both species, some had a markedly lower diversity, with up to half (Eunotia) and over 90% (Sellaphora) of the strains having the same multilocus genotype. Population differentiation showed an isolation-by-distance pattern with very low standardized F-ST values between samples from the same or connected ponds but high values between isolated ponds, even when situated in the same region. Partial rbcL sequences in Eunotia were consistent with this pattern as isolated ponds in the same region could differ widely in haplotype composition. Populations identified by Structure corresponded to the source ponds, confirming that pond' is the main factor structuring these populations. We conclude that freshwater benthic diatom populations are highly fragmented on a regional scale, reflecting either less dispersal than is often assumed or reduced establishment success of immigrants, so that dispersal does not translate into gene flow. C1 [Vanormelingen, Pieter; Debeer, Ann-Eline; D'Hondt, Sofie; Verstraete, Tine; Vyverman, Wim] Univ Ghent, Lab Protistol & Aquat Ecol, B-9000 Ghent, Belgium. [Evans, Katharine M.] Univ Edinburgh, Sch Geosci, Edinburgh EH9 3JW, Midlothian, Scotland. [Evans, Katharine M.; Mann, David G.] Royal Bot Garden, Edinburgh EH3 5LR, Midlothian, Scotland. [Mann, David G.] Inst Food & Agr Res & Technol IRTA, Aquat Ecosyst, E-43540 San Carlos de la Rapita, Catalunya, Spain. [Lance, Stacey] Univ Georgia, Savannah River Ecol Lab, Aiken, SC USA. [De Meester, Luc] Katholieke Univ Leuven, Lab Aquat Ecol Evolut & Conservat, B-3000 Louvain, Belgium. RP Vanormelingen, P (reprint author), Univ Ghent, Lab Protistol & Aquat Ecol, Krijgslaan 281-S8, B-9000 Ghent, Belgium. EM pieter.vanormelingen@UGent.be RI Lance, Stacey/K-9203-2013; Mann, David/I-9018-2014; Evans, Katharine/L-1709-2013; De Meester, Luc/F-3832-2015 OI Lance, Stacey/0000-0003-2686-1733; Mann, David/0000-0003-0522-6802; Evans, Katharine/0000-0002-9819-1049; De Meester, Luc/0000-0001-5433-6843 FU Research Foundation (FWO) - Flanders [G.0419.08] FX This research was largely funded by the Research Foundation (FWO) - Flanders (project G.0419.08). Pieter Vanormelingen is a postdoctoral research fellow with the FWO - Flanders. We are very grateful to Caroline Souffreau, Rosa Trobajo and Suzanne McGowan for (their help in) obtaining samples for Eunotia strain isolations. We thank Drs Laurence Carvalho (Centre for Ecology and Hydrology, Edinburgh) and Jan Krokowski (Scottish Environmental Protection Agency) for supplying chemical data for the Scottish lochs. Finally, we would like to thank three anonymous reviewers for their in-depth review of an earlier version of the manuscript. NR 82 TC 1 Z9 1 U1 2 U2 36 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0962-1083 EI 1365-294X J9 MOL ECOL JI Mol. Ecol. PD SEP PY 2015 VL 24 IS 17 BP 4433 EP 4448 DI 10.1111/mec.13336 PG 16 WC Biochemistry & Molecular Biology; Ecology; Evolutionary Biology SC Biochemistry & Molecular Biology; Environmental Sciences & Ecology; Evolutionary Biology GA CQ2QH UT WOS:000360445700008 PM 26227512 ER PT J AU Wilbanks, MC Yuter, SE de Szoeke, SP Brewer, WA Miller, MA Hall, AM Burleyson, CD AF Wilbanks, Matt C. Yuter, Sandra E. de Szoeke, Simon P. Brewer, W. Alan Miller, Matthew A. Hall, Andrew M. Burleyson, Casey D. TI Near-Surface Density Currents Observed in the Southeast Pacific Stratocumulus-Topped Marine Boundary Layer* SO MONTHLY WEATHER REVIEW LA English DT Article ID LARGE-EDDY SIMULATION; TROPICAL SQUALL-LINE; VOCALS-REX; THUNDERSTORM OUTFLOWS; COLD POOLS; DRIZZLING STRATOCUMULUS; AIRCRAFT OBSERVATIONS; CELLULAR STRUCTURES; CONVERGENCE LINES; GRAVITY CURRENTS AB Density currents (i.e., cold pools or outflows) beneath marine stratocumulus clouds are characterized using 30 days of ship-based observations obtained during the 2008 Variability of American Monsoon Systems (VAMOS) Ocean-Cloud-Atmosphere-Land Study Regional Experiment (VOCALS-REx) in the southeast Pacific. An air density increase criterion applied to the Improved Meteorological (IMET) sensor data identified 71 density current front, core (peak density), and tail (dissipating) zones. The similarity in speeds of the mean density current propagation speed (1.8 m s(-1)) and the mean cloud-level advection relative to the surface layer wind (1.9 m s(-1)) allowed drizzle cells to deposit elongated density currents in their wakes. Scanning Doppler lidar captured prefrontal updrafts with a mean intensity of 0.91 m s(-1) and an average vertical extent of 800 m. Updrafts were often surmounted by low-lying shelf clouds not connected to the overlying stratocumulus cloud. The observed density currents were 5-10 times thinner and weaker than typical continental thunderstorm cold pools. Nearly 90% of density currents were identified when C-band radar estimated areal average rain rates exceeded 1 mm day(-1) over a 30-km diameter. Rather than peaking when rain rates were highest overnight, density current occurrence peaks between 0600 and 0800 local solar time when enhanced local drizzle co-occurred with shallow subcloud dry and stable layers. The dry layers may have contributed to density current formation by enhancing subcloud evaporation of drizzle. Density currents preferentially occurred in a large region of predominantly open cells but also occurred in regions of closed cells. C1 [Wilbanks, Matt C.; Yuter, Sandra E.; Miller, Matthew A.; Hall, Andrew M.; Burleyson, Casey D.] N Carolina State Univ, Raleigh, NC 27695 USA. [de Szoeke, Simon P.] Oregon State Univ, Corvallis, OR 97331 USA. [Brewer, W. Alan] NOAA, Earth Syst Res Lab, Boulder, CO USA. [Burleyson, Casey D.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Wilbanks, MC (reprint author), N Carolina State Univ, Dept Marine Earth & Atmospher Sci, Box 8208, Raleigh, NC 27695 USA. EM mcwilban@ncsu.edu RI Burleyson, Casey/F-1833-2016; Yuter, Sandra/E-8808-2015; Manager, CSD Publications/B-2789-2015 OI Burleyson, Casey/0000-0001-6218-9361; Yuter, Sandra/0000-0002-3222-053X; FU National Oceanic and Atmospheric Administration (NOAA) Climate Program Office (CPO) Climate Prediction Program for the Americas (CPPA) [GC09-252b, GC09-507]; Office of Science (Biological and Environmental Research) U.S. Department of Energy [DE-SC0006701, DE-SC0006994]; National Aeronautics and Space Administration [NNX11AE98G]; Department of Energy by Battelle Memorial Institute [DE-AC06-76RLO 1830] FX Special thanks to Graham Feingold, Jan Kazil, Takanobu Yamaguchi, David Kingsmill, Tammy Weckwerth, David Mechem, Matthew Parker, Walter Robinson, and Robert Wood for their advice and technical support. We also thank Paquita Zuidema for providing the cloud liquid water path product used in this study. Beth Tully drafted some of the figures. This research was supported by the National Oceanic and Atmospheric Administration (NOAA) Climate Program Office (CPO) Climate Prediction Program for the Americas (CPPA) Grants GC09-252b and GC09-507, the Office of Science (Biological and Environmental Research) U.S. Department of Energy Grants DE-SC0006701 and DE-SC0006994, and the National Aeronautics and Space Administration Grant NNX11AE98G. The Pacific Northwest National Laboratory is operated for the Department of Energy by Battelle Memorial Institute under Contract DE-AC06-76RLO 1830. NR 82 TC 0 Z9 0 U1 0 U2 7 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 SEP PY 2015 VL 143 IS 9 BP 3532 EP 3555 DI 10.1175/MWR-D-14-00359.1 PG 24 WC Meteorology & Atmospheric Sciences SC Meteorology & Atmospheric Sciences GA CQ0UU UT WOS:000360313800011 ER PT J AU Brown, A AF Brown, Austin TI All hail robocabs SO NATURE CLIMATE CHANGE LA English DT Editorial Material ID ENERGY C1 Natl Renewable Energy Lab, Washington, DC 20024 USA. RP Brown, A (reprint author), Natl Renewable Energy Lab, 901 D St SW,Suite 930, Washington, DC 20024 USA. EM Austin.brown@nrel.gov NR 5 TC 0 Z9 0 U1 1 U2 2 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1758-678X EI 1758-6798 J9 NAT CLIM CHANGE JI Nat. Clim. Chang. PD SEP PY 2015 VL 5 IS 9 BP 804 EP 805 PG 2 WC Environmental Sciences; Environmental Studies; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA CQ1DV UT WOS:000360338400009 ER PT J AU Greenblatt, JB Saxena, S AF Greenblatt, Jeffery B. Saxena, Samveg TI Autonomous taxis could greatly reduce greenhouse-gas emissions of US light-duty vehicles SO NATURE CLIMATE CHANGE LA English DT Article AB Autonomous vehicles (AVs) are conveyances to move passengers or freight without human intervention. AVs are potentially disruptive both technologically and socially(1-3), with claimed benefits including increased safety, road utilization, driver productivity and energy savings(1-6). Here we estimate 2014 and 2030 greenhouse-gas (GHG) emissions and costs of autonomous taxis (ATs), a class of fully autonomous(7,8) shared AVs likely to gain rapid early market share, through three synergistic effiects: (1) future decreases in electricity GHG emissions intensity, (2) smaller vehicle sizes resulting from trip-specific AT deployment, and (3) higher annual vehicle-miles travelled (VMT), increasing high-efficiency (especially battery-electric) vehicle cost-effiectiveness. Combined, these factors could result in decreased US per-mile GHG emissions in 2030 per AT deployed of 87-94% below current conventionally driven vehicles (CDVs), and 63-82% below projected 2030 hybrid vehicles(9), without including other energy-saving benefits of AVs. With these substantial GHG savings, ATs could enable GHG reductions even if total VMT, average speed and vehicle size increased substantially. Oil consumption would also be reduced by nearly 100%. C1 [Greenblatt, Jeffery B.; Saxena, Samveg] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Greenblatt, JB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. EM JBGreenblatt@lbl.gov FU Laboratory Directed Research and Development through Lawrence Berkeley National Laboratory under US Department of Energy [DE-AC02-05CH11231] FX The authors thank A. Brown, J. Gonder, A. Gopal, D. Millstein, B. Morrow, S. Moura, N. Shah, A. Sturges, R. van Buskirk, J. Ward and T. Wenzel for insights and draft feedback. Special thanks go to C. Scown for analysing FHA data. Work was supported in part by Laboratory Directed Research and Development funding through Lawrence Berkeley National Laboratory, under US Department of Energy Contract No. DE-AC02-05CH11231. NR 41 TC 15 Z9 15 U1 6 U2 21 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 1758-678X EI 1758-6798 J9 NAT CLIM CHANGE JI Nat. Clim. Chang. PD SEP PY 2015 VL 5 IS 9 BP 860 EP + DI 10.1038/NCLIMATE2685 PG 6 WC Environmental Sciences; Environmental Studies; Meteorology & Atmospheric Sciences SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences GA CQ1DV UT WOS:000360338400020 ER PT J AU Minor, AM AF Minor, Andrew M. TI METALLURGY Starting and stopping dislocations SO NATURE MATERIALS LA English DT News Item C1 [Minor, Andrew M.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. [Minor, Andrew M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Mol Foundry, Berkeley, CA 94720 USA. RP Minor, AM (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. EM aminor@berkeley.edu RI Foundry, Molecular/G-9968-2014 NR 8 TC 0 Z9 0 U1 2 U2 26 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 SEP PY 2015 VL 14 IS 9 BP 866 EP 867 DI 10.1038/nmat4354 PG 2 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA CP9CT UT WOS:000360192000015 PM 26147847 ER PT J AU Jiang, Z He, JB Deshmukh, SA Kanjanaboos, P Kamath, G Wang, YF Sankaranarayanan, SKRS Wang, J Jaeger, HM Lin, XM AF Jiang, Zhang He, Jinbo Deshmukh, Sanket A. Kanjanaboos, Pongsakorn Kamath, Ganesh Wang, Yifan Sankaranarayanan, Subramanian K. R. S. Wang, Jin Jaeger, Heinrich M. Lin, Xiao-Min TI Subnanometre ligand-shell asymmetry leads to Janus-like nanoparticle membranes SO NATURE MATERIALS LA English DT Article ID NANOCRYSTAL SUPERLATTICES; AIR/WATER INTERFACE; GOLD NANOPARTICLES; CELL-MEMBRANE; X-RAY; CURVATURE; GISAXS; MODEL; MONOLAYERS; CHEMISTRY AB Self-assembly of nanoparticles at fluid interfaces has emerged as a simple yet efficient way to create two-dimensional membranes with tunable properties(1-6). In these membranes, inorganic nanoparticles are coated with a shell of organic ligands that interlock as spacers and provide tensile strength. Although curvature due to gradients in lipid-bilayer composition and protein scaffolding(7,8) is a key feature of many biological membranes, creating gradients in nanoparticle membranes has been difficult. Here, we show by X-ray scattering that nanoparticle membranes formed at air/water interfaces exhibit a small but significant similar to 6 angstrom difference in average ligand-shell thickness between their two sides. This affects surface-enhanced Raman scattering and can be used to fold detached free-standing membranes into tubes by exposure to electron beams. Molecular dynamics simulations elucidate the roles of ligand coverage and mobility in producing and maintaining this asymmetry. Understanding this Janus-like membrane asymmetry opens up new avenues for designing nanoparticle superstructures. C1 [Jiang, Zhang; Wang, Jin] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA. [He, Jinbo; Kanjanaboos, Pongsakorn; Wang, Yifan; Jaeger, Heinrich M.] Univ Chicago, Dept Phys, Chicago, IL 60637 USA. [He, Jinbo; Kanjanaboos, Pongsakorn; Wang, Yifan; Jaeger, Heinrich M.] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA. [Deshmukh, Sanket A.; Kamath, Ganesh; Sankaranarayanan, Subramanian K. R. S.; Lin, Xiao-Min] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA. [Kamath, Ganesh] Univ Missouri, Dept Chem, Columbia, MO 65211 USA. RP Lin, XM (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA. EM xmlin@anl.gov RI Kanjanaboos, Pongsakorn/Q-1050-2015; Jiang, Zhang/A-3297-2012; OI Kanjanaboos, Pongsakorn/0000-0002-4854-1733; Jiang, Zhang/0000-0003-3503-8909; Wang, Yifan/0000-0003-2284-520X FU US Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility [DE-AC02-06CH11357]; NSF [DMR-1207204, DMR-1420709]; Chicago MRSEC; Office of Science of the US Department of Energy [DE-AC02-05CH11231]; DOE Office of Science User Facility [DE-AC02-06CH11357] FX The authors thank S. McBride and E. Barry for many stimulating discussions. We also benefited from discussions with Y. Rabin of Ilan University, Israel, and R. Salvarezza of INIFTA, Argentina. This work was performed at the Center of Nanoscale Materials and 8-ID at the Advanced Photon Source, a US Department of Energy, Office of Science, Office of Basic Energy Sciences User Facility under Contract No. DE-AC02-06CH11357. The work at the University of Chicago was supported by the NSF through grant DMR-1207204 and through the Chicago MRSEC, under NSF DMR-1420709. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the US Department of Energy under Contract No. DE-AC02-05CH11231. This research also used resources of the Argonne Leadership Computing Facility, which is a DOE Office of Science User Facility supported under Contract DE-AC02-06CH11357. NR 35 TC 13 Z9 13 U1 25 U2 154 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 SEP PY 2015 VL 14 IS 9 BP 912 EP + DI 10.1038/NMAT4321 PG 7 WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics, Applied; Physics, Condensed Matter SC Chemistry; Materials Science; Physics GA CP9CT UT WOS:000360192000025 PM 26053763 ER PT J AU Mueller, RC Bohannan, BJM AF Mueller, Rebecca C. Bohannan, Brendan J. M. TI Shifts in the phylogenetic structure of arbuscular mycorrhizal fungi in response to experimental nitrogen and carbon dioxide additions SO OECOLOGIA LA English DT Article DE Global change; Community shifts; Phylogenetic diversity; Phylogenetic clustering; Jasper Ridge Global Change Experiment ID NORTHERN HARDWOOD FORESTS; ELEVATED ATMOSPHERIC CO2; COMMUNITY STRUCTURE; PLANT DIVERSITY; TERRESTRIAL ECOSYSTEMS; CURRENT KNOWLEDGE; DEPOSITION; ECOLOGY; FERTILIZATION; AVAILABILITY AB Global N inputs and atmospheric CO2 concentrations have increased as a result of human activities, and are predicted to increase along with population growth, with potentially negative effects on biodiversity. Using taxonomic and phylogenetic measures, we examined the response of arbuscular mycorrhizal fungi (AMF) to experimental manipulations of N and CO2 at the Jasper Ridge Global Change Experiment. No significant interactions between N and CO2 were observed, but individual effects of N and CO2 were found. Elevated CO2 resulted in changes in phylogenetic similarity, and a shift to phylogenetic clustering of AMF communities. N addition resulted in higher phylogenetic diversity and evenness, with no shifts in community composition and no significant signal for phylogenetic clustering. N addition resulted in an increase in both available N and the N:P ratio in N-amended plots, which suggests that changing patterns of nutrient limitation could have lead to altered species interactions. These findings suggest that elevated levels of N and CO2 altered patterns of AMF community assembly, with potential effects on ecosystem function. C1 [Mueller, Rebecca C.; Bohannan, Brendan J. M.] Univ Oregon, Inst Ecol & Evolut, Eugene, OR 97403 USA. RP Mueller, RC (reprint author), Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87544 USA. EM beckymueller@gmail.com FU National Science Foundation [DEB-0910374] FX We thank Nona Chiariello and Chris Field for coordinating field sampling, Kathryn Docherty and Evan Jones for laboratory support, Will Truce for help in field collections and Jessica Gutknecht for sharing PLFA data. This work was funded by a Doctoral Dissertation Improvement grant (National Science Foundation DEB-0910374). The funding agency had no role in the design or execution of this research. NR 71 TC 1 Z9 1 U1 6 U2 65 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0029-8549 EI 1432-1939 J9 OECOLOGIA JI Oecologia PD SEP PY 2015 VL 179 IS 1 BP 175 EP 185 DI 10.1007/s00442-015-3337-z PG 11 WC Ecology SC Environmental Sciences & Ecology GA CQ4AS UT WOS:000360547000015 PM 25990297 ER PT J AU Tabakov, B Benito, F Blain, M Clark, CR Clark, S Haltli, RA Maunz, P Sterk, JD Tigges, C Stick, D AF Tabakov, Boyan Benito, Francisco Blain, Matthew Clark, Craig R. Clark, Susan Haltli, Raymond A. Maunz, Peter Sterk, Jonathan D. Tigges, Chris Stick, Daniel TI Assembling a Ring-Shaped Crystal in a Microfabricated Surface Ion Trap SO PHYSICAL REVIEW APPLIED LA English DT Article ID PAUL TRAP; STORAGE AB We report on experiments with a microfabricated surface trap designed for confining a chain of ions in a ring. Uniform ion separation over most of the ring is achieved with a rotationally symmetric design and by measuring and suppressing undesired electric fields. After reducing stray fields, the ions are confined primarily by a radio-frequency pseudopotential and their mutual Coulomb repulsion. Approximately 400 Ca-40(+) ions with an average separation of 9 mu m comprise the ion crystal. C1 [Tabakov, Boyan; Benito, Francisco; Blain, Matthew; Clark, Craig R.; Clark, Susan; Haltli, Raymond A.; Maunz, Peter; Sterk, Jonathan D.; Tigges, Chris; Stick, Daniel] Sandia Natl Labs, Albuquerque, NM 87185 USA. [Tabakov, Boyan; Stick, Daniel] Univ New Mexico, Ctr Quantum Informat & Control, Albuquerque, NM 87131 USA. RP Stick, D (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA. EM dlstick@sandia.gov FU U.S. Department of Energy's National Nuclear Security Administration [DE-AC04-94AL85000]; Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA) FX B. T. thanks Hartmut Haffner for ultrahigh-vacuum advice, Kevin Fortier for help with lasers, David Moehring for supporting initial experiments, and Jonathan Mizrahi for useful theoretical discussions. The authors would also like to thank Jungsang Kim and Boris Blinov for suggesting to fabricate a ring-shaped ion trap. Sandia National Laboratories is a multiprogram laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S. Department of Energy's National Nuclear Security Administration under Contract No. DE-AC04-94AL85000. This research was funded by the Office of the Director of National Intelligence (ODNI), Intelligence Advanced Research Projects Activity (IARPA). All statements of fact, opinion or conclusions contained herein are those of the authors and should not be construed as representing the official views or policies of IARPA, the ODNI, or the U.S. Government. NR 21 TC 3 Z9 3 U1 1 U2 3 PU AMER PHYSICAL SOC PI COLLEGE PK PA ONE PHYSICS ELLIPSE, COLLEGE PK, MD 20740-3844 USA SN 2331-7019 J9 PHYS REV APPL JI Phys. Rev. Appl. PD SEP 1 PY 2015 VL 4 IS 3 AR 031001 DI 10.1103/PhysRevApplied.4.031001 PG 5 WC Physics, Applied SC Physics GA CQ1DJ UT WOS:000360337200001 ER PT J AU Wang, M Yi, M Cao, HB de la Cruz, C Mo, SK Huang, QZ Bourret-Courchesne, E Dai, PC Lee, DH Shen, ZX Birgeneau, RJ AF Wang, Meng Yi, Ming Cao, Huibo de la Cruz, C. Mo, S. K. Huang, Q. Z. Bourret-Courchesne, E. Dai, Pengcheng Lee, D. H. Shen, Z. X. Birgeneau, R. J. TI Mott localization in a pure stripe antiferromagnet Rb1-delta Fe1.5-sigma S2 SO PHYSICAL REVIEW B LA English DT Article ID TRANSITION-TEMPERATURE; IRON SELENIDE; SUPERCONDUCTIVITY; A(X)FE(2)SE(2); FESE AB A combination of neutron diffraction and angle-resolved photoemission spectroscopy measurements on a pure antiferromagnetic stripe Rb1-delta Fe1.5-sigma S2 is reported. A neutron diffraction experiment on a powder sample shows that a 98% volume fraction of the sample is in the antiferromagnetic stripe phase with rhombic iron vacancy order and a refined composition of Rb0.66Fe1.36S2, and that only 2% of the sample is in the block antiferromagnetic phase with root 5 x root 5 iron vacancy order. Furthermore, a neutron diffraction experiment on a single crystal shows that there is only a single phase with the stripe antiferromagnetic order with the refined composition of Rb0.78Fe1.35S2, while the phase with block antiferromagnetic order is absent. Angle-resolved photoemission spectroscopy measurements on the same crystal with the pure stripe phase reveal that the electronic structure is gapped at the Fermi level with a gap larger than 0.325 eV. The data collectively demonstrate that the extra 10% iron vacancies in addition to the rhombic iron vacancy order effectively impede the formation of the block antiferromagnetic phase; the data also suggest that the stripe antiferromagnetic phase with rhombic iron vacancy order is a Mott insulator. C1 [Wang, Meng; Yi, Ming; Lee, D. H.; Birgeneau, R. J.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. [Cao, Huibo; de la Cruz, C.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA. [Mo, S. K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA. [Huang, Q. Z.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA. [Bourret-Courchesne, E.; Lee, D. H.; Birgeneau, R. J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA. [Dai, Pengcheng] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. [Shen, Z. X.] Stanford Inst Mat & Energy Sci, SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA. [Shen, Z. X.] Stanford Univ, Menlo Pk, CA 94025 USA. [Shen, Z. X.] Stanford Univ, Dept Phys & Appl Phys, Stanford, CA 94305 USA. [Shen, Z. X.] Stanford Univ, Geballe Lab Adv Mat, Stanford, CA 94305 USA. [Birgeneau, R. J.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA. RP Wang, M (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA. EM wangm@berkeley.edu RI Mo, Sung-Kwan/F-3489-2013; Dai, Pengcheng /C-9171-2012; Cao, Huibo/A-6835-2016; WANG, MENG/E-6595-2012; dela Cruz, Clarina/C-2747-2013 OI Mo, Sung-Kwan/0000-0003-0711-8514; Dai, Pengcheng /0000-0002-6088-3170; Cao, Huibo/0000-0002-5970-4980; WANG, MENG/0000-0002-8232-2331; dela Cruz, Clarina/0000-0003-4233-2145 FU Office of Science, Office of Basic Energy Sciences, U.S. Department of Energy [DE-AC02-05CH11231, DE-AC03-76SF008]; Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy; U.S. DOE, BES [DE-SC0012311]; DOE Office of Basic Energy Sciences, Division of Materials Sciences [DE-AC02-76SF00515] FX This work is supported by the Director, Office of Science, Office of Basic Energy Sciences, U.S. Department of Energy, under Contracts No. DE-AC02-05CH11231 and No. DE-AC03-76SF008. The research at Oak Ridge National Laboratory's High-Flux Isotope Reactor and Lawrence Berkeley National Laboratory's Advanced Light Source are sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, U.S. Department of Energy. Work at Rice is supported by the U.S. DOE, BES under Contract No. DE-SC0012311 (P.D.). Work at Stanford is supported by the DOE Office of Basic Energy Sciences, Division of Materials Sciences, under Contract No. DE-AC02-76SF00515. NR 37 TC 3 Z9 3 U1 3 U2 20 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 SEP 1 PY 2015 VL 92 IS 12 AR 121101 DI 10.1103/PhysRevB.92.121101 PG 5 WC Physics, Condensed Matter SC Physics GA CQ1BF UT WOS:000360331600001 ER PT J AU Warnicke, P Stavitski, E Lee, JS Yang, A Chen, Z Zuo, X Zohar, S Bailey, WE Harris, VG Arena, DA AF Warnicke, P. Stavitski, E. Lee, J-S. Yang, A. Chen, Z. Zuo, X. Zohar, S. Bailey, W. E. Harris, V. G. Arena, D. A. TI Direct observation of symmetry-specific precession in a ferrimagnet SO PHYSICAL REVIEW B LA English DT Article ID MANGANESE FERRITE; MAGNETIC-ANISOTROPY; DICHROISM; ABSORPTION; FILMS; RESONANCE AB Here we demonstrate an experimental observation of GHz-scale spin dynamics resolved to sublattice octahedral (O-h) tetrahedral (T-d) sites in a spinel ferrimagnet, in this case a Mn-ferrite thin film. X-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) are used, in combination with multiplet calculations, to uniquely identify the spectral signature from Mn2+ and Fe-2+,Fe-3+ on O-h and T-d lattice sites. With the sample under rf excitation, the spin alignment of the sublattices is tracked with time-resolved XMCD (TR-XMCD). The spin alignment of the sublattices is mostly antiferromagnetic. The phase difference between the O-h Fe2+ [O-h Fe3+] and T-d Mn2+ sites is 181.2 +/- 3.8 degrees [183.3 degrees +/- 3.7 degrees] at 150 K and 186.6 +/- 2.2 degrees [182.0 degrees +/- 2.2 degrees] at 300 K. Such direct measurement of the dynamic coupling, exchange stiffness, and damping enabled by TR-XMCD across sublattices will be essential for optimizing the development of future-generation microwave devices. C1 [Warnicke, P.; Stavitski, E.; Lee, J-S.; Arena, D. A.] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA. [Yang, A.; Chen, Z.; Zuo, X.; Harris, V. G.] Northeastern Univ, Dept Elect & Comp Engn, Boston, MA 02115 USA. [Zohar, S.; Bailey, W. E.] Columbia Univ, Dept Appl Phys, Mat Sci Program, New York, NY 10027 USA. RP Arena, DA (reprint author), Univ S Florida, Dept Phys, Tampa, FL 33620 USA. EM darena@usf.edu FU U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences [DE-AC02-98CH10886, DE-AC02-06CH11357] FX Use of the National Synchrotron Light Source (NSLS) at Brookhaven National Laboratory and the Advanced Photon Source (APS) at Argonne National Laboratory is supported by the U.S. Department of Energy (DOE), Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886 (NSLS) and Contract No. DE-AC02-06CH11357 (APS). NR 40 TC 0 Z9 0 U1 0 U2 8 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 SEP 1 PY 2015 VL 92 IS 10 AR 104402 DI 10.1103/PhysRevB.92.104402 PG 6 WC Physics, Condensed Matter SC Physics GA CQ1AY UT WOS:000360330900005 ER PT J AU Casey, DT Milovich, JL Smalyuk, VA Clark, DS Robey, HF Pak, A MacPhee, AG Baker, KL Weber, CR Ma, T Park, HS Doppner, T Callahan, DA Haan, SW Patel, PK Peterson, JL Hoover, D Nikroo, A Yeamans, CB Merrill, FE Volegov, PL Fittinghoff, DN Grim, GP Edwards, MJ Landen, OL Lafortune, KN MacGowan, BJ Widmayer, CC Sayre, DB Hatarik, R Bond, EJ Nagel, SR Benedetti, LR Izumi, N Khan, S Bachmann, B Spears, BK Cerjan, CJ Johnson, MG Frenje, JA AF Casey, D. T. Milovich, J. L. Smalyuk, V. A. Clark, D. S. Robey, H. F. Pak, A. MacPhee, A. G. Baker, K. L. Weber, C. R. Ma, T. Park, H-S. Doeppner, T. Callahan, D. A. Haan, S. W. Patel, P. K. Peterson, J. L. Hoover, D. Nikroo, A. Yeamans, C. B. Merrill, F. E. Volegov, P. L. Fittinghoff, D. N. Grim, G. P. Edwards, M. J. Landen, O. L. Lafortune, K. N. MacGowan, B. J. Widmayer, C. C. Sayre, D. B. Hatarik, R. Bond, E. J. Nagel, S. R. Benedetti, L. R. Izumi, N. Khan, S. Bachmann, B. Spears, B. K. Cerjan, C. J. Johnson, M. Gatu Frenje, J. A. TI Improved Performance of High Areal Density Indirect Drive Implosions at the National Ignition Facility using a Four-Shock Adiabat Shaped Drive SO PHYSICAL REVIEW LETTERS LA English DT Article ID INERTIAL CONFINEMENT FUSION; RAYLEIGH-TAYLOR INSTABILITY; GROWTH; PROFILES; TARGETS; PICKET; SHOCK AB Hydrodynamic instabilities can cause capsule defects and other perturbations to grow and degrade implosion performance in ignition experiments at the National Ignition Facility (NIF). Here, we show the first experimental demonstration that a strong unsupported first shock in indirect drive implosions at the NIF reduces ablation front instability growth leading to a 3 to 10 times higher yield with fuel rho R > 1 g/cm(2). This work shows the importance of ablation front instability growth during the National Ignition Campaign and may provide a path to improved performance at the high compression necessary for ignition. C1 [Casey, D. T.; Milovich, J. L.; Smalyuk, V. A.; Clark, D. S.; Robey, H. F.; Pak, A.; MacPhee, A. G.; Baker, K. L.; Weber, C. R.; Ma, T.; Park, H-S.; Doeppner, T.; Callahan, D. A.; Haan, S. W.; Patel, P. K.; Peterson, J. L.; Yeamans, C. B.; Edwards, M. J.; Landen, O. L.; Lafortune, K. N.; MacGowan, B. J.; Widmayer, C. C.; Sayre, D. B.; Hatarik, R.; Bond, E. J.; Nagel, S. R.; Benedetti, L. R.; Izumi, N.; Khan, S.; Bachmann, B.; Spears, B. K.; Cerjan, C. J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. [Hoover, D.; Nikroo, A.] Gen Atom, San Diego, CA 92121 USA. [Merrill, F. E.; Volegov, P. L.; Fittinghoff, D. N.; Grim, G. P.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA. [Johnson, M. Gatu; Frenje, J. A.] MIT, Cambridge, MA 02139 USA. RP Casey, DT (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RI Patel, Pravesh/E-1400-2011; IZUMI, Nobuhiko/J-8487-2016 OI IZUMI, Nobuhiko/0000-0003-1114-597X FU U.S. Department of Energy, Lawrence Livermore National Laboratory [DE-AC52-07NA27344] FX The authors sincerely thank the NIF operations staff who supported this work. We gratefully acknowledge helpful conversations with O. Hurricane, J. Lindl, and J. Perkins. This work was performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract No. DE-AC52-07NA27344. NR 50 TC 20 Z9 20 U1 2 U2 35 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 SEP 1 PY 2015 VL 115 IS 10 AR 105001 DI 10.1103/PhysRevLett.115.105001 PG 5 WC Physics, Multidisciplinary SC Physics GA CQ1CW UT WOS:000360335900009 PM 26382681 ER PT J AU Wang, ZT Kamiya, Y Nevidomskyy, AH Batista, CD AF Wang, Zhentao Kamiya, Yoshitomo Nevidomskyy, Andriy H. Batista, Cristian D. TI Three-Dimensional Crystallization of Vortex Strings in Frustrated Quantum Magnets SO PHYSICAL REVIEW LETTERS LA English DT Article ID BOSE-EINSTEIN CONDENSATION; WEAK FERROMAGNETISM; ANTIFERROMAGNETS; SUPERCONDUCTORS; SKYRMIONS; LATTICE; FIELD; MODEL; GAS; NMR AB We demonstrate that frustrated exchange interactions can produce exotic 3D crystals of vortex strings near the saturation field (H = H-sat) of body- and face-centered cubic Mott insulators. The combination of cubic symmetry and frustration leads to a magnon spectrum of the fully polarized spin state (H > H-sat) with degenerate minima at multiple noncoplanar Q vectors. This spectrum becomes gapless at the quantum critical point H = H-sat and the magnetic ordering below Hsat can be formally described as a condensate of a dilute gas of bosons. By expanding in the lattice gas parameter, we find that different vortex crystals span sizable regions of the phase diagrams for isotropic exchange and are further stabilized by symmetric exchange anisotropy. C1 [Wang, Zhentao; Nevidomskyy, Andriy H.] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. [Kamiya, Yoshitomo] RIKEN, iTHES Res Grp, Wako, Saitama 3510198, Japan. [Kamiya, Yoshitomo] RIKEN, Condensed Matter Theory Lab, Wako, Saitama 3510198, Japan. [Batista, Cristian D.] Los Alamos Natl Lab, Theoret Div, T & CNLS 4, Los Alamos, NM 87545 USA. RP Wang, ZT (reprint author), Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA. RI Kamiya, Yoshitomo/B-6307-2012; Wang, Zhentao/F-8328-2016; Batista, Cristian/J-8008-2016; OI Kamiya, Yoshitomo/0000-0002-0758-0234; Wang, Zhentao/0000-0001-7442-2933; Nevidomskyy, Andriy/0000-0002-8684-7979 FU Welch Foundation [C-1818]; NSF [DMR-1350237, 1066293]; CNLS summer student program; Research Corporation for Science Advancement (RCSA) [22799]; U.S. DOE [DE-AC52-06NA25396]; RIKEN iTHES project FX We would like to thank T. Momoi and N. Shannon for helpful discussions. Z. W. and A. H. N. were supported by Welch Foundation Grant No. C-1818 and the NSF CAREER Award No. DMR-1350237. Z. W. acknowledges support from the CNLS summer student program under which part of the work was performed. A. H. N. was supported by the Cottrell Award from the Research Corporation for Science Advancement (RCSA Grant No. 22799). Work at LANL was performed under the auspices of the U.S. DOE, Contract No. DE-AC52-06NA25396, through the LDRD program. Y. K. acknowledges financial supports from the RIKEN iTHES project. A. H. N. and C. D. B. thank the Aspen Center for Physics (supported by NSF Grant No. 1066293) for hospitality during the initial stage of this work. NR 36 TC 5 Z9 5 U1 1 U2 20 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 SEP 1 PY 2015 VL 115 IS 10 AR 107201 DI 10.1103/PhysRevLett.115.107201 PG 5 WC Physics, Multidisciplinary SC Physics GA CQ1CW UT WOS:000360335900014 PM 26382699 ER PT J AU Vega-Sanchez, ME Loque, D Lao, JM Catena, M Verhertbruggen, Y Herter, T Yang, F Harholt, J Ebert, B Baidoo, EEK Keasling, JD Scheller, HV Heazlewood, JL Ronald, PC AF Vega-Sanchez, Miguel E. Loque, Dominique Lao, Jeemeng Catena, Michela Verhertbruggen, Yves Herter, Thomas Yang, Fan Harholt, Jesper Ebert, Berit Baidoo, Edward E. K. Keasling, Jay D. Scheller, Henrik V. Heazlewood, Joshua L. Ronald, Pamela C. TI Engineering temporal accumulation of a low recalcitrance polysaccharide leads to increased C6 sugar content in plant cell walls SO PLANT BIOTECHNOLOGY JOURNAL LA English DT Article DE mixed-linkage glucan; CslF6; senescence-associated promoter; gluconic acid; cell wall engineering; bioenergy ID ARABIDOPSIS-THALIANA; MIXED-LINKAGE; BIOSYNTHESIS; SENESCENCE; (1,3/1,4)-BETA-D-GLUCANS; METABOLISM; EXPRESSION; BIOFUELS; ACID; IDENTIFICATION AB Reduced cell wall recalcitrance and increased C6 monosaccharide content are desirable traits for future biofuel crops, as long as these biomass modifications do not significantly alter normal growth and development. Mixed-linkage glucan (MLG), a cell wall polysaccharide only present in grasses and related species among flowering plants, is comprised of glucose monomers linked by both -1,3 and -1,4 bonds. Previous data have shown that constitutive production of MLG in barley (Hordeum vulgare) severely compromises growth and development. Here, we used spatio-temporal strategies to engineer Arabidopsis thaliana plants to accumulate significant amounts of MLG in the cell wall by expressing the rice CslF6 MLG synthase using secondary cell wall and senescence-associated promoters. Results using secondary wall promoters were suboptimal. When the rice MLG synthase was expressed under the control of a senescence-associated promoter, we obtained up to four times more glucose in the matrix cell wall fraction and up to a 42% increase in saccharification compared to control lines. Importantly, these plants grew and developed normally. The induction of MLG deposition at senescence correlated with an increase of gluconic acid in cell wall extracts of transgenic plants in contrast to the other approaches presented in this study. MLG produced in Arabidopsis has an altered structure compared to the grass glucan, which likely affects its solubility, while its molecular size is unaffected. The induction of cell wall polysaccharide biosynthesis in senescing tissues offers a novel engineering alternative to enhance cell wall properties of lignocellulosic biofuel crops. C1 [Vega-Sanchez, Miguel E.; Loque, Dominique; Lao, Jeemeng; Catena, Michela; Verhertbruggen, Yves; Herter, Thomas; Yang, Fan; Ebert, Berit; Baidoo, Edward E. K.; Keasling, Jay D.; Scheller, Henrik V.; Heazlewood, Joshua L.; Ronald, Pamela C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. [Vega-Sanchez, Miguel E.; Loque, Dominique; Lao, Jeemeng; Catena, Michela; Verhertbruggen, Yves; Herter, Thomas; Yang, Fan; Ebert, Berit; Baidoo, Edward E. K.; Keasling, Jay D.; Scheller, Henrik V.; Heazlewood, Joshua L.; Ronald, Pamela C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA. [Harholt, Jesper; Ebert, Berit] Univ Copenhagen, Dept Plant & Environm Sci, Frederiksberg C, Denmark. [Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA. [Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA. [Scheller, Henrik V.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA. [Ronald, Pamela C.] Univ Calif Davis, Dept Plant Pathol, Davis, CA 95616 USA. [Ronald, Pamela C.] Univ Calif Davis, Genome Ctr, Davis, CA 95616 USA. RP Ronald, PC (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Berkeley, CA 94720 USA. EM pcronald@ucdavis.edu RI Yang, Fan/I-4438-2015; Loque, Dominique/A-8153-2008; Heazlewood, Joshua/A-2554-2008; Ebert, Berit/F-1856-2016; Scheller, Henrik/A-8106-2008; OI Heazlewood, Joshua/0000-0002-2080-3826; Ebert, Berit/0000-0002-6914-5473; Scheller, Henrik/0000-0002-6702-3560; Verhertbruggen, Yves/0000-0003-4114-5428 FU Office of Science, Office of Biological and Environmental Research of the U.S. Department of Energy [DE-AC02-05CH11231]; Villum Foundation FX We thank Dr. Emilie Rennie for useful suggestions on sample purification for metabolite analysis. This work conducted by the Joint BioEnergy Institute was supported by the Office of Science, Office of Biological and Environmental Research, of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. J. H. was supported by the Villum Foundation's Young Investigator Program. NR 45 TC 7 Z9 7 U1 3 U2 19 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1467-7644 EI 1467-7652 J9 PLANT BIOTECHNOL J JI Plant Biotechnol. J. PD SEP PY 2015 VL 13 IS 7 BP 903 EP 914 DI 10.1111/pbi.12326 PG 12 WC Biotechnology & Applied Microbiology; Plant Sciences SC Biotechnology & Applied Microbiology; Plant Sciences GA CP8XX UT WOS:000360179400005 PM 25586315 ER PT J AU Fan, Y Tan, KM Chhor, G Butler, EK Jedrzejczak, RP Missiakas, D Joachimiak, A AF Fan, Yao Tan, Kemin Chhor, Gekleng Butler, Emily K. Jedrzejczak, Robert P. Missiakas, Dominique Joachimiak, Andrzej TI EsxB, a secreted protein from Bacillus anthracis forms two distinct helical bundles SO PROTEIN SCIENCE LA English DT Article DE type VII secretion system; ESAT-6 like secretion system; WXG family; EsxB; helix bundle; antiparallel dimer; bisecting U dimer; tetramer ID VIRULENCE; SYSTEM; MODEL AB The EsxB protein from Bacillus anthracis belongs to the WXG100 family, a group of proteins secreted by a specialized secretion system. We have determined the crystal structures of recombinant EsxB and discovered that the small protein (approximate to 10 kDa), comprised of a helix-loop-helix (HLH) hairpin, is capable of associating into two different helical bundles. The two basic quaternary assemblies of EsxB are an antiparallel (AP) dimer and a rarely observed bisecting U (BU) dimer. This structural duality of EsxB is believed to originate from the heptad repeat sequence diversity of the first helix of its HLH hairpin, which allows for two alternative helix packing. The flexibility of EsxB and the ability to form alternative helical bundles underscore the possibility that this protein can serve as an adaptor in secretion and can form hetero-oligomeric helix bundle(s) with other secreted members of the WXG100 family, such as EsxW. The highly conserved WXG motif is located within the loop of the HLH hairpin and is mostly buried within the helix bundle suggesting that its role is mainly structural. The exact functions of the motif, including a proposed role as a secretion signal, remain unknown. PDB Code(s): PDB Code(s): PDB Code(s): PDB Code(s): C1 [Fan, Yao; Tan, Kemin; Chhor, Gekleng; Jedrzejczak, Robert P.; Joachimiak, Andrzej] Argonne Natl Lab, Midwest Ctr Struct Genom, Argonne, IL 60439 USA. [Tan, Kemin; Joachimiak, Andrzej] Argonne Natl Lab, Dept Biosci, Struct Biol Ctr, Argonne, IL 60439 USA. [Tan, Kemin; Joachimiak, Andrzej] Univ Chicago, Ctr Struct Genom Infect Dis, Chicago, IL 60637 USA. [Butler, Emily K.; Missiakas, Dominique] Argonne Natl Lab, Howard Taylor Ricketts Lab, Argonne, IL 60439 USA. [Butler, Emily K.; Missiakas, Dominique] Univ Chicago, Dept Microbiol, Chicago, IL 60637 USA. RP Joachimiak, A (reprint author), Argonne Natl Lab, Midwest Ctr Struct Genom, 9700 S Cass Ave, Argonne, IL 60439 USA. EM andrzejj@anl.gov FU National Institutes of Health [GM074942, GM094585]; US Department of Energy, Office of Biological and Environmental Research [DE-AC02-06CH11357] FX Grant sponsor: National Institutes of Health; Grant numbers: GM074942, GM094585; Grant sponsor: US Department of Energy, Office of Biological and Environmental Research; Grant number: DE-AC02-06CH11357. NR 33 TC 1 Z9 1 U1 0 U2 2 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0961-8368 EI 1469-896X J9 PROTEIN SCI JI Protein Sci. PD SEP PY 2015 VL 24 IS 9 BP 1389 EP 1400 DI 10.1002/pro.2715 PG 12 WC Biochemistry & Molecular Biology SC Biochemistry & Molecular Biology GA CQ1SX UT WOS:000360380400006 PM 26032645 ER PT J AU Lou, YR Kanninen, L Kaehr, B Townson, JL Niklander, J Harjumaki, R Brinker, CJ Yliperttula, M AF Lou, Yan-Ru Kanninen, Liisa Kaehr, Bryan Townson, Jason L. Niklander, Johanna Harjumaki, Riina Brinker, C. Jeffrey Yliperttula, Marjo TI Silica bioreplication preserves three-dimensional spheroid structures of human pluripotent stem cells and HepG2 cells SO SCIENTIFIC REPORTS LA English DT Article ID TERM SELF-RENEWAL; NANOFIBRILLAR CELLULOSE HYDROGEL; DIFFERENTIATION; CULTURE; BIOCOMPOSITES; INTERFACES; SUSPENSION; SURFACES; SCAFFOLD; TISSUES AB Three-dimensional (3D) cell cultures produce more in vivo-like multicellular structures such as spheroids that cannot be obtained in two-dimensional (2D) cell cultures. Thus, they are increasingly employed as models for cancer and drug research, as well as tissue engineering. It has proven challenging to stabilize spheroid architectures for detailed morphological examination. Here we overcome this issue using a silica bioreplication (SBR) process employed on spheroids formed from human pluripotent stem cells (hPSCs) and hepatocellular carcinoma HepG2 cells cultured in the nanofibrillar cellulose (NFC) hydrogel. The cells in the spheroids are more round and tightly interacting with each other than those in 2D cultures, and they develop microvilli-like structures on the cell membranes as seen in 2D cultures. Furthermore, SBR preserves extracellular matrix-like materials and cellular proteins. These findings provide the first evidence of intact hPSC spheroid architectures and similar fine structures to 2D-cultured cells, providing a pathway to enable our understanding of morphogenesis in 3D cultures. C1 [Lou, Yan-Ru; Kanninen, Liisa; Niklander, Johanna; Harjumaki, Riina; Yliperttula, Marjo] Univ Helsinki, Fac Pharm, Div Pharmaceut Biosci, Ctr Drug Res, FIN-00014 Helsinki, Finland. [Kaehr, Bryan; Brinker, C. Jeffrey] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87185 USA. [Kaehr, Bryan; Brinker, C. Jeffrey] Univ New Mexico, Dept Chem & Biomol Engn, Albuquerque, NM 87131 USA. [Townson, Jason L.] Univ New Mexico, Dept Internal Med, Div Mol Med, Albuquerque, NM 87131 USA. [Townson, Jason L.] Univ New Mexico, Ctr Microengn Mat, Albuquerque, NM 87131 USA. RP Lou, YR (reprint author), Univ Helsinki, Fac Pharm, Div Pharmaceut Biosci, Ctr Drug Res, FIN-00014 Helsinki, Finland. EM yan-ru.lou@helsinki.fi; marjo.yliperttula@helsinki.fi RI Lou, Yan-Ru/K-4348-2012; OI Lou, Yan-Ru/0000-0001-7717-6010; Harjumaki, Riina/0000-0002-1583-0379 FU Finnish Funding Agency for Innovation - industry-driven GrowDex II project. L.K; US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division; Air Force Office of Scientific Research [FA9550-14-1-0066]; NSF INSPIRE [CBET-1344298] FX This work was funded and supported by the Finnish Funding Agency for Innovation - industry-driven GrowDex II project. L.K. acknowledges the Doctoral Programme in Materials Research and Nanosciences and the National Doctoral Programme in Nanoscience, Finland. B.K. and C.J.B. acknowledge support from the US Department of Energy, Office of Science, Basic Energy Sciences, Materials Sciences and Engineering Division. J.L.T. acknowledges support from the Air Force Office of Scientific Research under grant #FA9550-14-1-0066 and NSF INSPIRE (CBET-1344298). We thank Dr. Kimmo Tanhuanpaa and Mr. Mika Molin from the Light Microscope Unit, Institute of Biotechnology, the University of Helsinki, Finland for a technical guidance with confocal microscopy and image analysis. Ms. Maria Aatonen and Maria Semenova from the Department of Biosciences, Faculty of Biological and Environmental Sciences, University of Helsinki, Finland are gratefully thanked for their help with flow cytometry analysis. We also would like to thank Erja Piitulainen and Leena Pietila for their kind laboratory assistance. NR 39 TC 2 Z9 2 U1 1 U2 20 PU NATURE PUBLISHING GROUP PI LONDON PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND SN 2045-2322 J9 SCI REP-UK JI Sci Rep PD SEP 1 PY 2015 VL 5 AR 13635 DI 10.1038/srep13635 PG 9 WC Multidisciplinary Sciences SC Science & Technology - Other Topics GA CQ1MF UT WOS:000360361100001 PM 26323570 ER PT J AU Mustafi, D Gleber, SC Ward, J Dougherty, U Zamora, M Markiewicz, E Binder, DC Antic, T Vogt, S Karczmar, GS Oto, A AF Mustafi, Devkumar Gleber, Sophie-Charlotte Ward, Jesse Dougherty, Urszula Zamora, Marta Markiewicz, Erica Binder, David C. Antic, Tatjana Vogt, Stefan Karczmar, Gregory S. Oto, Aytekin TI IV Administered Gadodiamide Enters the Lumen of the Prostatic Glands: X-Ray Fluorescence Microscopy Examination of a Mouse Model SO AMERICAN JOURNAL OF ROENTGENOLOGY LA English DT Article DE dynamic contrast-enhanced MRI; gadodiamide distribution in prostatic tissues; mouse prostate; prostatic lumen; x-ray fluorescence microscopy ID CONTRAST-ENHANCED MRI; CANCER DETECTION; PARAMETERS; METAANALYSIS; CARCINOMA; TISSUES AB OBJECTIVE. Dynamic contrast-enhanced MRI (DCE-MRI) has become a standard component of multiparametric protocols for MRI examination of the prostate, and its use is incorporated into current guidelines for prostate MRI examination. Analysis of DCE-MRI data for the prostate is usually based on the distribution of gadolinium-based agents, such as gadodiamide, into two well-mixed compartments, and it assumes that gadodiamide does not enter into the glandular lumen. However, this assumption has not been directly tested. The purpose of this study was to use x-ray fluorescence microscopy (XFM) imaging in situ to measure the concentration of gadodiamide in the epithelia and lumens of the prostate of healthy mice after IV injection of the contrast agent. MATERIALS AND METHODS. Six C57Bl6 male mice (age, 28 weeks) were sacrificed 10 minutes after IV injection of gadodiamide (0.13 mmol/kg), and three mice were sacrificed after saline injection. Prostate tissue samples obtained from each mouse were harvested and frozen; 7-mu m-thick slices were sectioned for XFM imaging, and adjacent 5-mu m-thick slices were sectioned for H and E staining. Elemental concentrations were determined from XFM images. RESULTS. A mean (+/- SD) baseline concentration of gadolinium of 0.01 +/- 0.01 mM was determined from XFM measurements of prostatic tissue samples when no gadodiamide was administered, and it was used to determine the measurement error. When gadodiamide was added, the mean concentrations of gadolinium in the epithelia and lumens in 32 prostatic glands from six mice were 1.00 +/- 0.13 and 0.36 +/- 0.09 mM, respectively. CONCLUSION. Our data suggest that IV administration of gadodiamide results in uptake of contrast agent by the glandular lumens of the mouse prostate. We were able to quantitatively determine gadodiamide distributions in mouse prostatic epithelia and lumens. C1 [Mustafi, Devkumar; Zamora, Marta; Markiewicz, Erica; Binder, David C.; Karczmar, Gregory S.; Oto, Aytekin] Univ Chicago, Dept Radiol, Chicago, IL 60637 USA. [Gleber, Sophie-Charlotte; Ward, Jesse; Vogt, Stefan] Argonne Natl Lab, Adv Proton Source, Lemont, IL USA. [Dougherty, Urszula] Univ Chicago, Dept Med, Chicago, IL 60637 USA. [Antic, Tatjana] Univ Chicago, Dept Pathol, Chicago, IL 60637 USA. RP Mustafi, D (reprint author), Univ Chicago, Dept Radiol, 920 E 58th St,CLSC 109, Chicago, IL 60637 USA. EM dmustafi@uchicago.edu RI Vogt, Stefan/B-9547-2009; Vogt, Stefan/J-7937-2013 OI Vogt, Stefan/0000-0002-8034-5513; Vogt, Stefan/0000-0002-8034-5513 FU National Institutes of Health [R01-172801, R01-CA133490]; Specialized Programs of Research Excellence grant at the University of Chicago - National Cancer Institute; U.S. Department of Energy [DE-AC02-06CH11357] FX Supported by the National Institutes of Health (grants R01-172801 and R01-CA133490) and a Specialized Programs of Research Excellence grant at the University of Chicago funded by the National Cancer Institute. 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 (contract DE-AC02-06CH11357). NR 23 TC 1 Z9 1 U1 0 U2 5 PU AMER ROENTGEN RAY SOC PI RESTON PA 1891 PRESTON WHITE DR, SUBSCRIPTION FULFILLMENT, RESTON, VA 22091 USA SN 0361-803X EI 1546-3141 J9 AM J ROENTGENOL JI Am. J. Roentgenol. PD SEP PY 2015 VL 205 IS 3 BP W313 EP W319 DI 10.2214/AJR.14.14055 PG 7 WC Radiology, Nuclear Medicine & Medical Imaging SC Radiology, Nuclear Medicine & Medical Imaging GA CP6KW UT WOS:000359997100010 PM 26295667 ER PT J AU Hlavsa, MC Roberts, VA Kahler, AM Hilborn, ED Mecher, TR Beach, MJ Wade, TJ Yoder, JS AF Hlavsa, Michele C. Roberts, Virginia A. Kahler, Amy M. Hilborn, Elizabeth D. Mecher, Taryn R. Beach, Michael J. Wade, Timothy J. Yoder, Jonathan S. TI Outbreaks of Illness Associated with Recreational Water-United States, 2011-2012 SO AMERICAN JOURNAL OF TRANSPLANTATION LA English DT Editorial Material ID CRYPTOSPORIDIOSIS C1 [Hlavsa, Michele C.; Roberts, Virginia A.; Kahler, Amy M.; Mecher, Taryn R.; Beach, Michael J.; Yoder, Jonathan S.] CDC, Div Foodborne Waterborne & Environm Dis, Natl Ctr Emerging & Zoonot Infect Dis, Atlanta, GA 30333 USA. [Mecher, Taryn R.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA. RP Hlavsa, MC (reprint author), CDC, Div Foodborne Waterborne & Environm Dis, Natl Ctr Emerging & Zoonot Infect Dis, Atlanta, GA 30333 USA. EM mhlavsa@cdc.gov NR 10 TC 0 Z9 0 U1 3 U2 3 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1600-6135 EI 1600-6143 J9 AM J TRANSPLANT JI Am. J. Transplant. PD SEP PY 2015 VL 15 IS 9 BP 2517 EP 2521 DI 10.1111/ajt.13473 PG 5 WC Surgery; Transplantation SC Surgery; Transplantation GA CP7JD UT WOS:000360062300030 ER PT J AU Mearls, EB Olson, DG Herring, CD Lynd, LR AF Mearls, Elizabeth B. Olson, Daniel G. Herring, Christopher D. Lynd, Lee R. TI Development of a regulatable plasmid-based gene expression system for Clostridium thermocellum SO APPLIED MICROBIOLOGY AND BIOTECHNOLOGY LA English DT Article DE Laminaribiose; Inducible promoter; Biofuels; Spore formation ID ESCHERICHIA-COLI; BACILLUS-SUBTILIS; HISTIDINE KINASES; ARABAD PROMOTER; ENDOGLUCANASE-C; LAC REPRESSOR; ATCC 27405; SPORULATION; ACETOBUTYLICUM; TRANSFORMATION AB Clostridium thermocellum can rapidly solubilize cellulose and produces ethanol as an end product of its metabolism. As such, it is a candidate for bioethanol production from plant matter. In this study, we developed an inducible expression system for C. thermocellum based on its native celC operon. We enhanced expression over the native operon structure by placing the repressor gene, glyR3, immediately after the celC promoter, and expressing the target gene after glyR3. Upon the addition of the inducer substrate, laminaribiose, an approximately 40-fold increase in gene expression was obtained using the test gene spo0A. Furthermore, induction of the sporulation histidine kinase, clo1313_1942, increased sporulation frequency by approximately 10,000-fold relative to an uninduced control. We have also shown that the laminaribiose (beta 1-3-linked carbon source) utilization pathway is not catabolite repressed by cellobiose, a beta 1-4-linked carbon source frequently used for C. thermocellum cultivation in laboratory conditions. Selective expression of target genes has the potential to inform metabolic engineering strategies as well as increase fundamental understanding of C. thermocellum biology. C1 [Mearls, Elizabeth B.; Olson, Daniel G.; Herring, Christopher D.; Lynd, Lee R.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA. [Mearls, Elizabeth B.; Olson, Daniel G.; Lynd, Lee R.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN 37831 USA. [Herring, Christopher D.] Mascoma Corp, Lebanon, NH 03766 USA. RP Lynd, LR (reprint author), Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA. EM lee.r.lynd@dartmouth.edu FU BioEnergy Science Center (BESC), Oak Ridge National Laboratory, a US Department of Energy (DOE) BioEnergy Research Center - Office of Biological and Environmental Research in the DOE Office of Science; Mascoma Corporation FX This research was supported by a grant from the BioEnergy Science Center (BESC), Oak Ridge National Laboratory, a US Department of Energy (DOE) BioEnergy Research Center supported by the Office of Biological and Environmental Research in the DOE Office of Science.; Portions of this research were performed during an internship at the Mascoma Corporation. We would like to thank the Mascoma Corporation for their generous gift of strain M1726 and for their support during the duration of this work. NR 50 TC 1 Z9 1 U1 0 U2 17 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0175-7598 EI 1432-0614 J9 APPL MICROBIOL BIOT JI Appl. Microbiol. Biotechnol. PD SEP PY 2015 VL 99 IS 18 BP 7589 EP 7599 DI 10.1007/s00253-015-6610-5 PG 11 WC Biotechnology & Applied Microbiology SC Biotechnology & Applied Microbiology GA CP7SI UT WOS:000360087900016 PM 25994254 ER PT J AU Overman, NR Overman, CT Edwards, DJ Hoppe, EW AF Overman, N. R. Overman, C. T. Edwards, D. J. Hoppe, E. W. TI Mechanical property anisotropy in ultra-thick copper electrodeposits SO APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING LA English DT Article AB Electroplating was used as a purification method and produced thick (3.2-12.2 mm) copper deposits of ultra-high radiopurity. Due to the extreme thickness of these electrodeposits compared to traditional electroplating, characterization is necessary to prevent costly failures and ensure device reliability. The deposition rate was carefully controlled to maintain a uniform growth front and required plating for a continuous 8 months in order to produce the 12.2-mm-thick copper specimen. Tensile testing shows the electroplated copper to exhibit significant strain hardening as would be expected with face-centered cubic materials, indicating that the material is free of significant defects and voids. Testing of eight tensile samples machined according to ASTM-E8 specifications exhibited yield strengths of 95 +/- A 4 MPa. Hardness was measured to be 79.8 +/- A 5.3 HV using a 200-gf load. Microstructure and deformation showed the grains to be highly aligned with respect to the growth direction, and electron backscatter diffraction showed the development of a (110) texture. C1 [Overman, N. R.; Overman, C. T.; Edwards, D. J.; Hoppe, E. W.] Pacific NW Natl Lab, Richland, WA 99352 USA. RP Overman, NR (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA. EM Nicole.Overman@pnnl.gov; Cory.Overman@pnnl.gov; Dan.Edwards@pnnl.gov; Eric.Hoppe@pnnl.gov FU United States Department of Energy, Office of Nuclear Physics [DE-FG02-97ER41041]; United States Department of Energy [DE-AC05-76RL01830]; MAJORANA Collaboration FX The authors wish to thank the United States Department of Energy, Office of Nuclear Physics under Grant DE-FG02-97ER41041 for support of this work. Pacific Northwest National Laboratory is operated for the United States Department of Energy by Battelle Memorial Institute under contract DE-AC05-76RL01830. Support from the MAJORANA Collaboration is gratefully acknowledged along with the experimental assistance and helpful discussion of Stan Pitman, Mike Dahl and Tyler Kafentzis. NR 27 TC 1 Z9 1 U1 1 U2 8 PU SPRINGER PI NEW YORK PA 233 SPRING ST, NEW YORK, NY 10013 USA SN 0947-8396 EI 1432-0630 J9 APPL PHYS A-MATER JI Appl. Phys. A-Mater. Sci. Process. PD SEP PY 2015 VL 120 IS 3 BP 1181 EP 1187 DI 10.1007/s00339-015-9298-6 PG 7 WC Materials Science, Multidisciplinary; Physics, Applied SC Materials Science; Physics GA CO8QS UT WOS:000359435900046 ER PT J AU Alexander, FJ Meneveau, C AF Alexander, Francis J. Meneveau, Charles TI Open Simulation Laboratories SO COMPUTING IN SCIENCE & ENGINEERING LA English DT Editorial Material C1 [Alexander, Francis J.] Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Los Alamos, NM 87545 USA. [Meneveau, Charles] Johns Hopkins Univ, Dept Mech Engn, Baltimore, MD 21218 USA. [Meneveau, Charles] Johns Hopkins Univ, IDIES, Baltimore, MD 21218 USA. RP Alexander, FJ (reprint author), Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Los Alamos, NM 87545 USA. EM fja@lanl.gov; meneveau@jhu.edu NR 0 TC 0 Z9 0 U1 0 U2 0 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1521-9615 EI 1558-366X J9 COMPUT SCI ENG JI Comput. Sci. Eng. PD SEP-OCT PY 2015 VL 17 IS 5 BP 7 EP 9 PG 3 WC Computer Science, Interdisciplinary Applications SC Computer Science GA CP6WR UT WOS:000360029400002 ER PT J AU Madduri, R Rodriguez, A Uram, T Heitmann, K Malik, T Sehrish, S Chard, R Cholia, S Paterno, M Kowalkowski, J Habib, S AF Madduri, Ravi Rodriguez, Alex Uram, Thomas Heitmann, Katrin Malik, Tanu Sehrish, Saba Chard, Ryan Cholia, Shreyas Paterno, Marc Kowalkowski, Jim Habib, Salman TI PDACS: A Portal for Data Analysis Services for Cosmological Simulations SO COMPUTING IN SCIENCE & ENGINEERING LA English DT Article AB A Web-based analysis portal provides access both to large simulations and parallel analysis tools and to opportunities to access, transfer, manipulate,search, and record simulation data. The system allows for cross-layer provenance tracking and implementing a transparent method for sharing workflow specifications, offering a convenient mechanism fort checking reproducibility. C1 [Madduri, Ravi] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA. [Rodriguez, Alex] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Uram, Thomas] Argonne Natl Lab, Argonne, IL 60439 USA. [Heitmann, Katrin] Argonne Natl Lab, High Energy Phys & Math & Computat Sci Div, Argonne, IL 60439 USA. [Malik, Tanu] Univ Chicago, Computat Inst, Chicago, IL 60637 USA. [Malik, Tanu] Univ Chicago, Dept Comp Sci, Chicago, IL 60637 USA. [Sehrish, Saba] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Chard, Ryan] Victoria Univ Wellington, Sch Engn & Comp Sci, Wellington, New Zealand. [Cholia, Shreyas] Lawrence Berkeley Natl Lab, Berkeley, CA USA. [Paterno, Marc] Fermilab Natl Accelerator Lab, Tools & Adv Comp Grp, Div Comp Sci, Batavia, IL 60510 USA. [Kowalkowski, Jim] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA. [Habib, Salman] Argonne Natl Lab, High Energy Phys Div, Argonne, IL 60439 USA. [Habib, Salman] Argonne Natl Lab, Math & Computat Sci Div, Argonne, IL 60439 USA. RP Madduri, R (reprint author), Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA. EM madduri@anl.gov; arodri7@uchicago.edu; turam@anl.gov; heitmann@-anl.gov; tanum@ci.uchicago.edu; ssehrish@fnal.gov; ryan@ecs.vuw.ac.nz; scholia@lbl.gov; paterno@fnal.gov; jbk@fnal.gov; habib@anl.gov FU US Department of Energy, Basic Energy Sciences, Office of Science [DE-AC02-06CH11357] FX We were supported by the US Department of Energy, Basic Energy Sciences, Office of Science, under contract number DE-AC02-06CH11357. Initial support for PDACS development was provided by the US Department of Energy, High Energy Physics. This research used resources at ALCF, Argonne National Laboratory, NERSC, Lawrence Berkeley National Laboratory, and OLCF, Oak Ridge National Laboratory. NR 9 TC 0 Z9 0 U1 0 U2 0 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1521-9615 EI 1558-366X J9 COMPUT SCI ENG JI Comput. Sci. Eng. PD SEP-OCT PY 2015 VL 17 IS 5 BP 18 EP 26 PG 9 WC Computer Science, Interdisciplinary Applications SC Computer Science GA CP6WR UT WOS:000360029400004 ER PT J AU Wolf, L Collins, J AF Wolf, Laura Collins, Jim TI Putting Regional Climate Prediction in Reach SO COMPUTING IN SCIENCE & ENGINEERING LA English DT Editorial Material C1 [Wolf, Laura; Collins, Jim] Argonne Natl Lab, Argonne, IL 60439 USA. RP Wolf, L (reprint author), Argonne Natl Lab, Argonne, IL 60439 USA. EM lwolf@anl.gov; jcollins@anl.gov NR 0 TC 0 Z9 0 U1 0 U2 0 PU IEEE COMPUTER SOC PI LOS ALAMITOS PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA SN 1521-9615 EI 1558-366X J9 COMPUT SCI ENG JI Comput. Sci. Eng. PD SEP-OCT PY 2015 VL 17 IS 5 BP 49 EP 51 PG 3 WC Computer Science, Interdisciplinary Applications SC Computer Science GA CP6WR UT WOS:000360029400008 ER PT J AU Cao, FY Shi, ZM Song, GL Liu, M Dargusch, MS Atrens, A AF Cao, Fuyong Shi, Zhiming Song, Guang-Ling Liu, Ming Dargusch, Matthew S. Atrens, Andrej TI Stress corrosion cracking of several hot-rolled binary Mg-X alloys SO CORROSION SCIENCE LA English DT Article DE Magnesium; SEM; Hydrogen embrittlement; Stress corrosion ID AZ31 MAGNESIUM ALLOY; SLOW STRAIN-RATE; HYDROGEN EMBRITTLEMENT; PURE MAGNESIUM; AL ALLOYS; CRYSTALLOGRAPHIC ORIENTATION; PHYSIOLOGICAL ENVIRONMENT; BEHAVIOR; SCC; MECHANISM AB The stress corrosion cracking (SCC) of hot-rolled Mg0.1Zr, Mg0.1Sr, Mg1Mn, Mg0.3Si, Mg5Sn, Mg0.7La, Mg0.9Ce, Mg0.6Nd, Mg6Al, Mg5Gd and Mg0.3Ca in distilled water (DW) was studied using the linearly increasing stress test (LIST). Hot-rolled Mg1Mn and Mg0.7La had some SCC susceptibility in DW. All the other hot-rolled Mg-X alloys had little SCC susceptibility in DW. There was no obvious difference of the fractography between the specimens tested in air and in DW. The increase of SCC resistance by hot-rolling was related to improvement of the microstructure. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Cao, Fuyong; Shi, Zhiming; Song, Guang-Ling; Dargusch, Matthew S.; Atrens, Andrej] Univ Queensland, Sch Mech & Min Engn, Mat Engn, Brisbane, Qld 4072, Australia. [Shi, Zhiming; Dargusch, Matthew S.] Univ Queensland, Ctr Adv Mat Proc & Mfg AMPAM, Brisbane, Qld 4072, Australia. [Song, Guang-Ling] Oak Ridge Natl Lab, Corros Sci & Technol, Oak Ridge, TN 37831 USA. [Liu, Ming] GM China Sci Lab, Shanghai 201206, Peoples R China. RP Atrens, A (reprint author), Univ Queensland, Sch Mech & Min Engn, Mat Engn, Brisbane, Qld 4072, Australia. EM Andrejs.Atrens@uq.edu.au RI Song, Guang-Ling/D-9540-2013; Atrens, Andrejs/I-5850-2013; OI Song, Guang-Ling/0000-0002-9802-6836; Atrens, Andrejs/0000-0003-0671-4082; Dargusch, Matthew/0000-0003-4336-5811 FU Australian Research Council Centre of Excellence Design of Light Alloys [CE0561574]; GM Global Research and Development; China Scholarship Council under State Scholarship Fund FX This research was supported by the Australian Research Council Centre of Excellence Design of Light Alloys, CE0561574, and GM Global Research and Development. Nicole Stanford and Mohan Setty are thanked for carrying out the hot rolling of the Mg-X alloys at the Institute for Frontier Materials, Deakin University, Geelong Waurn Ponds Campus, Vic 3220, Australia. Thanks to the China Scholarship Council to provide a scholarship under the State Scholarship Fund to Fuyong Cao. The authors acknowledge the facilities and the scientific and technical assistance of the Australian Microscopy & Microanalysis Research Facility at the Centre for Microscopy & Microanalysis, The University of Queensland. NR 55 TC 3 Z9 4 U1 3 U2 26 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 SEP PY 2015 VL 98 BP 6 EP 19 DI 10.1016/j.corsci.2015.04.023 PG 14 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CO9OH UT WOS:000359504600002 ER PT J AU Chen, T Nutter, J Sai, JS Hawk, J Liu, XB AF Chen, Ting Nutter, Jared Sai, Jingsheng Hawk, Jeffrey Liu, Xingbo TI Corrosion fatigue crack growth behavior of oil-grade nickel-base alloy 718. Part 2: Effect of aging treatment SO CORROSION SCIENCE LA English DT Article DE Superalloys; SEM; TEM; Polarization; Pitting corrosion; Corrosion fatigue ID HEAT-TREATMENT; SURFACE MODIFICATIONS; ELEVATED-TEMPERATURE; GRAIN-SIZE; MICROMECHANISMS; SUPERALLOY; MICROSTRUCTURE; 650-DEGREES-C; DEFORMATION; PROPAGATION AB The influence of aging treatment on microstructure and corrosion fatigue crack growth (CFCG) behavior of oil-grade nickel-base alloy 718 is investigated. The average grain size of alloy 718 increases after aging treatment. Isolated platelet delta phases are precipitated at some of the grain boundaries in aged specimens. The one-step aged specimen shows a uniform distribution of fine spherical gamma' and elongated gamma '' precipitates. However, the two-step aged sample shows much finer gamma '' precipitates. Aging treatment leads to lower CFCG rates of alloy 718. Nevertheless, no visible difference of CFCG rates is observed between one-step aged and two-step aged specimens. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Chen, Ting; Nutter, Jared; Hawk, Jeffrey; Liu, Xingbo] Natl Energy Technol Lab, Albany, OR 97321 USA. [Chen, Ting; Nutter, Jared; Liu, Xingbo] W Virginia Univ, Dept Mech & Aerosp Engn, Morgantown, WV 26506 USA. [Chen, Ting] SET Labs Inc, Stafford, TX 77477 USA. [Sai, Jingsheng] Inst Met Sci & Technol, 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 OI Liu, Xingbo/0000-0001-8720-7175 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. The authors appreciate Dr. Hendrik John and Mr. John Stevens from Baker Hughes for providing the specimens used in this study, and Prof. Lei Lu from Institute of Metal Research for her support on our TEM investigations. We acknowledge use of the WVU Shared Research Facilities. NR 36 TC 1 Z9 1 U1 2 U2 8 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 SEP PY 2015 VL 98 BP 280 EP 290 DI 10.1016/j.corsci.2015.05.033 PG 11 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CO9OH UT WOS:000359504600029 ER PT J AU Song, GL Unocic, KA AF Song, Guang-Ling Unocic, Kinga A. TI The anodic surface film and hydrogen evolution on Mg SO CORROSION SCIENCE LA English DT Article DE Magnesium; EIS; TEM; SEM; Anodic dissolution; Negative difference effect ID MAGNESIUM ALLOYS; PURE MAGNESIUM; ELECTROCHEMICAL CORROSION; ATMOSPHERIC CORROSION; ALKALINE-SOLUTIONS; WATER; AZ31; BEHAVIOR; DISSOLUTION; EXPOSURE AB This study clarifies that the inner and outer layers of the anodic film consist of a nano/micro-porous MgO + Mg(OH)(2) mixture. The film becomes thicker and more porous with increasing potential. It can rupture when potential is too positive in a non-corrosive Mg(OH)(2) solution. Hydrogen evolution becomes more intensive as polarization potential increases, particularly when the potential at the film-covered Mg surface is close to or more positive than the hydrogen equilibrium potential, suggesting that an "anodic hydrogen evolution" (AHE) reaction occurs on the substrate Mg in film pores, and the significantly intensified AHE causes film rupture at high potential. (C) 2015 Elsevier Ltd. All rights reserved. C1 [Song, Guang-Ling; Unocic, Kinga A.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. RP Song, GL (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. EM guangling.song@hotmail.com RI Song, Guang-Ling/D-9540-2013 OI Song, Guang-Ling/0000-0002-9802-6836 FU U.S. DOE EERE Vehicle Technologies Office; U.S. Department of Energy [DE-AC05-00OR22725] FX The research was sponsored by the U.S. DOE EERE Vehicle Technologies Office. This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC05-00OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes. The authors thank Dr. M.P. Brady, Dr. Jeffery K. Thomson and Dr. Bruce A. Pint for providing beneficial discussion and useful comments. Ms. T. Lowe's help in SEM and Ms. S. Curlin's assistance in optical microscopy are appreciated. NR 47 TC 14 Z9 14 U1 2 U2 33 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 SEP PY 2015 VL 98 BP 758 EP 765 DI 10.1016/j.corsci.2015.05.047 PG 8 WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering SC Materials Science; Metallurgy & Metallurgical Engineering GA CO9OH UT WOS:000359504600078 ER PT J AU Michalska, K Steen, AD Chhor, G Endres, M Webber, AT Bird, J Lloyd, KG Joachimiak, A AF Michalska, Karolina Steen, Andrew D. Chhor, Gekleng Endres, Michael Webber, Austen T. Bird, Jordan Lloyd, Karen G. Joachimiak, Andrzej TI New aminopeptidase from "microbial dark matter" archaeon SO FASEB JOURNAL LA English DT Article DE carbon cycle; marine sediments; single-cell genomics; detrital proteins ID ACID ESTER HYDROLASE; LIGATION-INDEPENDENT CLONING; HIGH-THROUGHPUT; CRYSTAL-STRUCTURE; GENE-EXPRESSION; LIC VECTORS; PROTEINS; MODEL; CRYSTALLOGRAPHY; PURIFICATION AB Marine sediments host a large population of diverse, heterotrophic, uncultured microorganisms with unknown physiologies that control carbon flow through organic matter decomposition. Recently, single-cell genomics uncovered new key players in these processes, such as the miscellaneous crenarchaeotal group. These widespread archaea encode putative intra- and extracellular proteases for the degradation of detrital proteins present in sediments. Here, we show that one of these enzymes is a self-compartmentalizing tetrameric aminopeptidase with a preference for cysteine and hydrophobic residues at the N terminus of the hydrolyzed peptide. The ability to perform detailed characterizations of enzymes from native subsurface microorganisms, without requiring that those organisms first be grown in pure culture, holds great promise for understanding key carbon transformations in the environment as well as identifying new enzymes for biomedical and biotechnological applications. C1 [Michalska, Karolina; Chhor, Gekleng; Endres, Michael; Joachimiak, Andrzej] Argonne Natl Lab, Biosci Div, Midwest Ctr Struct Genom, Argonne, IL 60439 USA. [Michalska, Karolina; Joachimiak, Andrzej] Argonne Natl Lab, Biosci Div, Struct Biol Ctr, Argonne, IL 60439 USA. [Steen, Andrew D.; Bird, Jordan; Lloyd, Karen G.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA. [Steen, Andrew D.; Webber, Austen T.] Univ Tennessee, Dept Earth & Planetary Sci, Knoxville, TN USA. [Joachimiak, Andrzej] Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA. RP Joachimiak, A (reprint author), Argonne Natl Lab, Biosci Div, Struct Biol Ctr, 9700 South Cass Ave,Bldg 446, Argonne, IL 60439 USA. EM andrzejj@anl.gov OI Bird, Jordan/0000-0001-5753-6058 FU U.S. National Institutes of Health, National Institute of General Medical Sciences [GM094585]; U.S. Department of Energy, Office of Biological and Environmental Research [DE-AC02-06CH11357]; Center for Dark Energy Biosphere Investigations [157595, 36202823]; U.S. Department of Energy Office of Science laboratory [DE-AC02-06CH11357] FX The authors thank Dr. Robert Jedrzejczak (Argonne National Laboratory) for discussion of cloning strategy, Dr. Gyorgy Babnigg (Argonne National Laboratory) for help in designing the cloning construct, Katlyn Fayman (Argonne National Laboratory) for help with protein purification, members of the Structural Biology Center at Argonne National Laboratory for their help with data collection at the 19-Insertion Device Beamline, Dr. Steven Wilhelm (University of Tennessee Department of Microbiology) for provision of lab space to A.D.S., and Dr. B. B. Jorgensen and the staff of the Center for Geomicrobiology at Aarhus University (Aarhus, Denmark) for providing amplified genomic deoxyribonucleic acid. This work was supported by the following funds: U.S. National Institutes of Health, National Institute of General Medical Sciences Grant GM094585 (to A.J.); the U.S. Department of Energy, Office of Biological and Environmental Research, under contract DE-AC02-06CH11357 (to A.J.); and Center for Dark Energy Biosphere Investigations Grants 157595 (to K.G.L.) and 36202823 (to A.D.S.). This work is Center for Dark Energy Biosphere Investigation Contribution 268. The submitted manuscript has been created by UChicago Argonne, Limited Liability Company, Operator of Argonne National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of Science laboratory, is operated under Contract No. DE-AC02-06CH11357. The U.S. Government retains for itself, and others acting on its behalf, a paid-up nonexclusive, irrevocable worldwide license in said article to reproduce, prepare derivative works, distribute copies to the public, and perform publicly and display publicly, by or on behalf of the Government. NR 41 TC 1 Z9 1 U1 3 U2 17 PU FEDERATION AMER SOC EXP BIOL PI BETHESDA PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3998 USA SN 0892-6638 EI 1530-6860 J9 FASEB J JI Faseb J. PD SEP PY 2015 VL 29 IS 9 BP 4071 EP 4079 DI 10.1096/fj.15-272906 PG 9 WC Biochemistry & Molecular Biology; Biology; Cell Biology SC Biochemistry & Molecular Biology; Life Sciences & Biomedicine - Other Topics; Cell Biology GA CP5IU UT WOS:000359915600040 PM 26062601 ER PT J AU Glinsky, ME Cortis, A Chen, J Sassen, D Rael, H AF Glinsky, Michael E. Cortis, Andrea Chen, Jinsong Sassen, Doug Rael, Howard TI Geomechanical property estimation of unconventional reservoirs using seismic data and rock physics SO GEOPHYSICAL PROSPECTING LA English DT Article DE Quantitative interpretation; Rock physics; Seismics; Multi-component; Unconventional reservoir; Inverse problem ID LINEAR AVO APPROXIMATION; AMPLITUDE ANALYSIS; ELASTIC PROPERTIES; MODEL; INVERSION; SHALES; PROGRAM AB An extension of a previously developed rock physics model is made that quantifies the relationship between the ductile fraction of a brittle/ductile binary mixture and the isotropic seismic reflection response. By making a weak scattering (Born) approximation and plane wave (eikonal) approximation, with a subsequent ordering according to the angles of incidence, singular value decomposition analyses are performed to understand the stack weightings, number of stacks, and the type of stacks that will optimally estimate two fundamental rock physics parameters - the ductile fraction and the compaction and/or diagenesis. It is concluded that the full PP stack, i.e., sum of all PP offset traces, and the full PS stack, i.e., linear weighted sum of PS offset traces, are the two optimal stacks needed to estimate the two rock physics parameters. They dominate over both the second-order amplitude variation offset gradient stack, which is a quadratically weighted sum of PP offset traces that is effectively the far offset traces minus the near offset traces, and the higher order fourth order PP stack (even at large angles of incidence). Using this result and model-based Bayesian inversion, the seismic detectability of the ductile fraction (shown by others to be the important rock property for the geomechanical response of unconventional reservoir fracking) is demonstrated on a model characteristic of the Marcellus shale play. C1 [Glinsky, Michael E.] Geotrace Technol, Houston, TX 77079 USA. [Cortis, Andrea] AYASDI, Menlo Pk, CA 94025 USA. [Sassen, Doug; Rael, Howard] ION Geophys, Houston, TX 77042 USA. [Chen, Jinsong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA. RP Glinsky, ME (reprint author), Geotrace Technol, 12141 Wickchester Lane,Suite 200, Houston, TX 77079 USA. EM glinsky@qitech.biz RI Chen, Jinsong/A-1374-2009 NR 29 TC 0 Z9 0 U1 1 U2 11 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 0016-8025 EI 1365-2478 J9 GEOPHYS PROSPECT JI Geophys. Prospect. PD SEP PY 2015 VL 63 IS 5 BP 1224 EP 1245 DI 10.1111/1365-2478.12211 PG 22 WC Geochemistry & Geophysics SC Geochemistry & Geophysics GA CP7NH UT WOS:000360074400013 ER PT J AU Villegas, JC Dominguez, F Barron-Gafford, GA Adams, HD Guardiola-Claramonte, M Sommer, ED Selvey, AW Espeleta, JF Zou, CB Breshears, DD Huxman, TE AF Villegas, Juan Camilo Dominguez, Francina Barron-Gafford, Greg A. Adams, Henry D. Guardiola-Claramonte, Maite Sommer, Evan D. Selvey, Ashley Wiede Espeleta, Javier F. Zou, Chris B. Breshears, David D. Huxman, Travis E. TI Sensitivity of regional evapotranspiration partitioning to variation in woody plant cover: insights from experimental dryland tree mosaics SO GLOBAL ECOLOGY AND BIOGEOGRAPHY LA English DT Article DE Ecohydrology; evapotranspiration; evapotranspiration partitioning; global change; soil evaporation; surface-atmosphere interaction; transpiration; vegetation change; woody canopy cover ID SOIL EVAPORATION; CLIMATE VARIABILITY; MODELING SYSTEM; WATER-CYCLE; SAP FLOW; TRANSPIRATION; ISOTOPE; FLUX; ENCROACHMENT; COMPONENTS AB AimMovement of water from the land surface to the atmosphere (evapotranspiration, ET) is the dominant output flux in the global terrestrial surface water budget. The partitioning of ET between soil evaporation (E) and plant transpiration (T) couples important ecological, hydrological and atmospheric processes. ET partitioning has been hypothesized to vary as a function of woody plant cover, yet a relationship between ET partitioning and woody cover has not been quantified empirically. Land surface models assume unit increase in T per unit increase in vegetation cover (woody cover), following a proportional linear relationship. Recent assessments have questioned the validity of this assumption for heterogeneous canopies, but we lack experimental data across an explicitly defined gradient of woody cover to characterize this relationship. LocationNorth American monsoon region. MethodsIn a controlled dryland environment experimental facility, we manipulated woody cover and documented the response of ET and its component fluxes. We incorporated the resulting functions into a widely used coupled land-atmosphere model (WRF-Noah) to document the implications of modifying specific model parameters that assume (1:1) proportionality. ResultsAs total ET increased with woody cover, T/ET deviated below 1:1 proportionality. Using our experimentally determined relationship for ET partitioning and woody cover in the model, we observed reductions in ET of as much as 40% during the monsoon season and annual increases of almost 200% in regional E. Main conclusionsOur results highlight a limitation of modelled ET that affects regional to global patterns of water flux, with implications for a number of earth surface processes. A better understanding of how changing woody cover influences patch-scale ecohydrological processes is needed, particularly under current changes in woody cover associated with deforestation, afforestation and drought-induced mortality. More specifically, improved representation of E and T fluxes will improve understanding and modelling of large-scale ecological, hydrological and atmospheric processes. C1 [Villegas, Juan Camilo] Univ Antioquia, Fac Ingn, Escuela Ambiental, Medellin, Colombia. [Villegas, Juan Camilo; Breshears, David D.] Univ Arizona, Sch Nat Resources & Environm, Tucson, AZ USA. [Villegas, Juan Camilo; Barron-Gafford, Greg A.; Sommer, Evan D.; Selvey, Ashley Wiede; Espeleta, Javier F.; Breshears, David D.] Univ Arizona, EarthSci B12, Biosphere 2, Tucson, AZ USA. [Dominguez, Francina] Univ Arizona, Dept Atmospher Sci, Tucson, AZ USA. [Dominguez, Francina; Guardiola-Claramonte, Maite] Univ Arizona, Dept Hydrol & Water Resources, Tucson, AZ USA. [Barron-Gafford, Greg A.] Univ Arizona, Sch Geog & Dev, Tucson, AZ USA. [Adams, Henry D.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM USA. [Zou, Chris B.] Oklahoma State Univ, Dept Nat Resource Ecol & Management, Stillwater, OK USA. [Breshears, David D.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ USA. [Huxman, Travis E.] Univ Calif Irvine, Ecol & Evolutionary Biol, Irvine, CA USA. [Huxman, Travis E.] Univ Calif Irvine, Ctr Environm Biol, Irvine, CA USA. RP Villegas, JC (reprint author), Sch Nat Resources & Environm Biol Sci East, Room 325,1311 East 4th St, Tucson, AZ 85721 USA. EM villegas@email.arizona.edu RI Dominguez, Francina/D-4412-2012; Zou, Chris/A-5039-2010 OI Zou, Chris/0000-0003-0080-2866 FU Biosphere 2 (B2 Earthscience via Philecology Foundation); NSF [EF-1340624, EAR-0724958, EAR-1331408]; Universidad de Antioquia - Estrategia de sostenibilidad FX We thank Isabel C. Rivera, Darin J. Law, and Biosphere 2 staff, interns and volunteers for assistance in the completion of the experiment; Peter A. Troch, Lixin Wang and Kelly K. Caylor for support with design and analysis; Shirley A. Papuga, Laura Lopez-Hoffman and Brian J. Enquist for comments on the manuscript. Research was supported by Biosphere 2 (B2 Earthscience via Philecology Foundation) and NSF (Macrosystems Biology EF-1340624 and the Jemez River Basin - Santa Catalina Mountains Critical Zone Observatory EAR-0724958 and EAR-1331408). Additional support for J.C.V. from Universidad de Antioquia - Estrategia de sostenibilidad 2014-2015. NR 44 TC 1 Z9 1 U1 6 U2 44 PU WILEY-BLACKWELL PI HOBOKEN PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA SN 1466-822X EI 1466-8238 J9 GLOBAL ECOL BIOGEOGR JI Glob. Ecol. Biogeogr. PD SEP PY 2015 VL 24 IS 9 BP 1040 EP 1048 DI 10.1111/geb.12349 PG 9 WC Ecology; Geography, Physical SC Environmental Sciences & Ecology; Physical Geography GA CP4QM UT WOS:000359867400005 ER PT J AU Dewji, SA Bellamy, M Hertel, N Leggett, R Sherbini, S Saba, M Eckerman, K AF Dewji, Shaheen Azim Bellamy, Michael Hertel, Nolan Leggett, Richard Sherbini, Sami Saba, Mohammad Eckerman, Keith TI ASSESSMENT OF THE POINT-SOURCE METHOD FOR ESTIMATING DOSE RATES TO MEMBERS OF THE PUBLIC FROM EXPOSURE TO PATIENTS WITH I-131 THYROID TREATMENT SO HEALTH PHYSICS LA English DT Article ID THERAPY AB The U.S. Nuclear Regulatory Commission (USNRC) initiated a contract with Oak Ridge National Laboratory (ORNL) to calculate radiation dose rates to members of the public that may result from exposure to patients recently administered iodine-131 (I-131) as part of medical therapy. The main purpose was to compare dose rate estimates based on a point source and target with values derived from more realistic simulations of a human source and target. The latter simulations considered the time-dependent distribution of I-131 in the patient and attenuation of emitted photons by the patient's tissues. The external dose rate estimates were derived using Monte Carlo methods and two representations of the Phantom with Movable Arms and Legs (PIMAL), previously developed by ORNL and the USNRC, to model the patient and a nearby member of the public. Dose rates to tissues and effective dose rates were calculated for distances ranging from 10 cm to 300 cm between the phantoms. Dose rates estimated from these simulations are compared to estimates based on the point-source method, as well as to results of previous studies that estimated exposure from I-131 patients. The point-source method overestimates dose rates to members of the public in very close proximity to an I-131 patient but is a broadly accurate method of dose rate estimation at separation distances of 300 cm or more at times closer to administration. C1 [Dewji, Shaheen Azim; Bellamy, Michael; Hertel, Nolan; Leggett, Richard; Eckerman, Keith] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA. [Hertel, Nolan] Georgia Inst Technol, Atlanta, GA 30332 USA. [Sherbini, Sami; Saba, Mohammad] US Nucl Regulatory Commiss, Washington, DC 20555 USA. RP Dewji, SA (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd,MS-6335, Oak Ridge, TN 37831 USA. EM dewjisa@ornl.gov RI Dewji, Shaheen/J-6634-2016 OI Dewji, Shaheen/0000-0002-3699-5877 FU United States Nuclear Regulatory Commission [NRC-HQ-60-11-D-0024]; Oak Ridge National Laboratory FX This work was funded by the United States Nuclear Regulatory Commission under contract number NRC-HQ-60-11-D-0024 with Oak Ridge National Laboratory. NR 14 TC 1 Z9 1 U1 0 U2 2 PU LIPPINCOTT WILLIAMS & WILKINS PI PHILADELPHIA PA TWO COMMERCE SQ, 2001 MARKET ST, PHILADELPHIA, PA 19103 USA SN 0017-9078 EI 1538-5159 J9 HEALTH PHYS JI Health Phys. PD SEP PY 2015 VL 109 IS 3 BP 233 EP 241 DI 10.1097/HP.0000000000000327 PG 9 WC Environmental Sciences; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health; Nuclear Science & Technology; Radiology, Nuclear Medicine & Medical Imaging GA CO9JI UT WOS:000359491100007 PM 26222218 ER PT J AU Yue, HW Wang, MM Wang, SP Gilbert, JA Sun, X Wu, LW Lin, QY Hu, YG Li, XZ He, ZL Zhou, JZ Yang, YF AF Yue, Haowei Wang, Mengmeng Wang, Shiping Gilbert, Jack A. Sun, Xin Wu, Linwei Lin, Qiaoyan Hu, Yigang Li, Xiangzhen He, Zhili Zhou, Jizhong Yang, Yunfeng TI The microbe-mediated mechanisms affecting topsoil carbon stock in Tibetan grasslands SO ISME JOURNAL LA English DT Article ID CLIMATE-CHANGE; COMMUNITY STRUCTURE; BIOGEOCHEMICAL CYCLES; ALPINE MEADOW; SOIL; NITROGEN; PLATEAU; RESPONSES; GRADIENT; TUNDRA AB Warming has been shown to cause soil carbon (C) loss in northern grasslands owing to accelerated microbial decomposition that offsets increased grass productivity. Yet, a multi-decadal survey indicated that the surface soil C stock in Tibetan alpine grasslands remained relatively stable. To investigate this inconsistency, we analyzed the feedback responses of soil microbial communities to simulated warming by soil transplant in Tibetan grasslands. Whereas microbial functional diversity decreased in response to warming, microbial community structure did not correlate with changes in temperature. The relative abundance of catabolic genes associated with nitrogen (N) and C cycling decreased with warming, most notably in genes encoding enzymes associated with more recalcitrant C substrates. By contrast, genes associated with C fixation increased in relative abundance. The relative abundance of genes associated with urease, glutamate dehydrogenase and ammonia monoxygenase (ureC, gdh and amoA) were significantly correlated with N2O efflux. These results suggest that unlike arid/semiarid grasslands, Tibetan grasslands maintain negative feedback mechanisms that preserve terrestrial C and N pools. To examine whether these trends were applicable to the whole plateau, we included these measurements in a model and verified that topsoil C stocks remained relatively stable. Thus, by establishing linkages between microbial metabolic potential and soil biogeochemical processes, we conclude that long-term C loss in Tibetan grasslands is ameliorated by a reduction in microbial decomposition of recalcitrant C substrates. C1 [Yue, Haowei; Wang, Mengmeng; Sun, Xin; Wu, Linwei; Zhou, Jizhong; Yang, Yunfeng] Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. [Wang, Shiping] Chinese Acad Sci, Inst Tibetan Plateau Res, Key Lab Alpine Ecol & Biodivers, Beijing, Peoples R China. [Wang, Shiping] CAS Ctr Excellence Tibetan Plateau Earth Sci, Beijing, Peoples R China. [Gilbert, Jack A.] Argonne Natl Lab, Inst Genom & Syst Biol, Argonne, IL 60439 USA. [Gilbert, Jack A.] Univ Chicago, Dept Ecol & Evolut, Chicago, IL 60637 USA. [Gilbert, Jack A.] Zhejiang Univ, Coll Environm & Resource Sci, Hangzhou 310003, Zhejiang, Peoples R China. [Lin, Qiaoyan; Hu, Yigang] Chinese Acad Sci, Northwest Inst Plateau Biol, Key Lab Adapt & Evolut Plateau Biota, Xining, Peoples R China. [Hu, Yigang] Chinese Acad Sci, Cold & Arid Reg & Environm & Engn Res Inst, Shapotou Desert Expt & Res Stn, Lanzhou, Peoples R China. [Li, Xiangzhen] Chinese Acad Sci, Chengdu Inst Biol, Key Lab Environm & Appl Microbiol, Beijing 100864, Sichuan, Peoples R China. [Li, Xiangzhen] Chinese Acad Sci, Chengdu Inst Biol, Environm Microbiol Key Lab Sichuan Prov, Beijing 100864, Sichuan, Peoples R China. [He, Zhili; Zhou, Jizhong] Univ Oklahoma, Inst Environm Genom, Norman, OK 73019 USA. [He, Zhili; Zhou, Jizhong] Univ Oklahoma, Dept Microbiol & Plant Biol, Norman, OK 73019 USA. [Zhou, Jizhong] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA. [Zhou, Jizhong] Tsinghua Univ, Sch Environm, Collaborat Innovat Ctr Reg Environm Qual, Beijing 100084, Peoples R China. RP Yang, YF (reprint author), Tsinghua Univ, Sch Environm, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100084, Peoples R China. EM yangyf@tsinghua.edu.cn FU National Key Basic Research Program of China [2013CB956601]; Major Science and Technology Program for Water Pollution Control and Treatment [2013ZX07315-001-03]; Strategic Priority Research Program of the Chinese Academy of Sciences [XDB15010102]; National High Technology Research and Development Program of China [2012AA061401]; National Science Foundation of China [41471202, 41230750, 41430856]; National Basic Research Program [2013CB956000]; US Department of Energy [DE-SC0004601]; US National Science Foundation [EF-1065844] FX The authors wish to thank Haibei Research Station staff for sampling, Hao Yu for GeoChip assistance and the two anonymous reviewers and the editor for constructive comments and suggestion to make this manuscript greatly improved. This research was supported by grants to Yunfeng Yang from the National Key Basic Research Program of China (2013CB956601), Major Science and Technology Program for Water Pollution Control and Treatment (2013ZX07315-001-03), the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB15010102), National High Technology Research and Development Program of China (2012AA061401) and National Science Foundation of China (41471202), to Shiping Wang from the National Basic Research Program (2013CB956000) and National Science Foundation of China (41230750) and to Jizhong Zhou from the National Science Foundation of China (41430856). The development of GeoChip and associated pipelines used in this study was supported by the US Department of Energy (DE-SC0004601) and the US National Science Foundation (EF-1065844) to Jizhong Zhou. NR 46 TC 9 Z9 10 U1 33 U2 111 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 SEP PY 2015 VL 9 IS 9 BP 2012 EP 2020 DI 10.1038/ismej.2015.19 PG 9 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA CP6SW UT WOS:000360019500010 PM 25689025 ER PT J AU Liu, J Yan, R Zhong, Q Ngo, S Bangayan, NJ Nguyen, L Lui, T Liu, MS Erfe, MC Craft, N Tomida, S Li, HY AF Liu, Jared Yan, Riceley Zhong, Qiao Ngo, Sam Bangayan, Nathanael J. Nguyen, Lin Lui, Timothy Liu, Minghsun Erfe, Marie C. Craft, Noah Tomida, Shuta Li, Huiying TI The diversity and host interactions of Propionibacterium acnes bacteriophages on human skin SO ISME JOURNAL LA English DT Article ID GENOME SEQUENCE; PSEUDOMONAS-AERUGINOSA; CUTANEOUS BACTERIAL; HUMAN MICROBIOME; DEFENSE SYSTEM; IMMUNE-SYSTEM; VIRUSES; DNA; COMMUNITY; PHAGE AB The viral population, including bacteriophages, is an important component of the human microbiota, yet is poorly understood. We aim to determine whether bacteriophages modulate the composition of the bacterial populations, thus potentially playing a role in health or disease. We investigated the diversity and host interactions of the bacteriophages of Propionibacterium acnes, a major human skin commensal implicated in acne pathogenesis. By sequencing 48 P. acnes phages isolated from acne patients and healthy individuals and by analyzing the P. acnes phage populations in healthy skin metagenomes, we revealed that P. acnes phage populations in the skin microbial community are often dominated by one strain. We also found phage strains shared among both related and unrelated individuals, suggesting that a pool of common phages exists in the human population and that transmission of phages may occur between individuals. To better understand the bacterium-phage interactions in the skin microbiota, we determined the outcomes of 74 genetically defined Propionibacterium strains challenged by 15 sequenced phages. Depending on the Propionibacterium lineage, phage infection can result in lysis, pseudolysogeny, or resistance. In type II P. acnes strains, we found that encoding matching clustered regularly interspaced short palindromic repeat spacers is insufficient to confer phage resistance. Overall, our findings suggest that the prey-predator relationship between bacteria and phages may have a role in modulating the composition of the microbiota. Our study also suggests that the microbiome structure of an individual may be an important factor in the design of phage-based therapy. C1 [Liu, Jared; Yan, Riceley; Zhong, Qiao; Ngo, Sam; Bangayan, Nathanael J.; Nguyen, Lin; Lui, Timothy; Tomida, Shuta; Li, Huiying] Univ Calif Los Angeles, David Geffen Sch Med, Crump Inst Mol Imaging, Dept Mol & Med Pharmacol, Los Angeles, CA 90095 USA. [Zhong, Qiao] Nanjing Med Univ, Suzhou Hosp, Suzhou Municipal Hosp, Dept Lab Med, Suzhou, Peoples R China. [Liu, Minghsun] Univ Calif Los Angeles, David Geffen Sch Med, Dept Microbiol Immunol & Mol Genet, Los Angeles, CA 90095 USA. [Erfe, Marie C.; Craft, Noah] Harbor UCLA Med Ctr, Los Angeles Biomed Res Inst, Los Angeles, CA USA. [Li, Huiying] UCLA DOE Inst Genom & Prote, Los Angeles, CA USA. RP Li, HY (reprint author), Univ Calif Los Angeles, David Geffen Sch Med, Crump Inst Mol Imaging, Dept Mol & Med Pharmacol, 4339 CNSI,570 Westwood Plaza,Bldg 114, Los Angeles, CA 90095 USA. EM huiying@mednet.ucla.edu FU NIH from NIGMS [R01GM099530, UH2AR057503]; Microbial Pathogenesis Training Grant [T32AI07323]; NIAMS FX This research was funded by NIH grants R01GM099530 and UH2AR057503 from NIGMS and NIAMS. JL was supported by the Microbial Pathogenesis Training Grant T32AI07323. Phage genomes were sequenced at the UCLA Genotyping and Sequencing Core. We thank Dr Emma Barnard and Emily Curd for providing assistance in preparation of MiSeq sequencing libraries, and Dr Baochen Shi for help with metagenomic data analysis. NR 77 TC 11 Z9 12 U1 4 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 SEP PY 2015 VL 9 IS 9 BP 2078 EP 2093 DI 10.1038/ismej.2015.47 PG 16 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA CP6SW UT WOS:000360019500016 PM 25848871 ER PT J AU Tschitschko, B Williams, TJ Allen, MA Paez-Espino, D Kyrpides, N Zhong, L Raftery, MJ Cavicchioli, R AF Tschitschko, Bernhard Williams, Timothy J. Allen, Michelle A. Paez-Espino, David Kyrpides, Nikos Zhong, Ling Raftery, Mark J. Cavicchioli, Ricardo TI Antarctic archaea-virus interactions: metaproteome-led analysis of invasion, evasion and adaptation SO ISME JOURNAL LA English DT Article ID SHORT PALINDROMIC REPEATS; CRISPR-CAS SYSTEMS; HALOPHILIC ARCHAEA; TAILED VIRUSES; DEEP LAKE; HYPERSALINE ENVIRONMENTS; VIRION ARCHITECTURE; HALOFERAX-VOLCANII; HOST INTERACTIONS; EAST ANTARCTICA AB Despite knowledge that viruses are abundant in natural ecosystems, there is limited understanding of which viruses infect which hosts, and how both hosts and viruses respond to those interactions-interactions that ultimately shape community structure and dynamics. In Deep Lake, Antarctica, intergenera gene exchange occurs rampantly within the low complexity, haloarchaea-dominated community, strongly balanced by distinctions in niche adaptation which maintain sympatric speciation. By performing metaproteomics for the first time on haloarchaea, genomic variation of S-layer, archaella and other cell surface proteins was linked to mechanisms of infection evasion. CRISPR defense systems were found to be active, with haloarchaea responding to at least eight distinct types of viruses, including those infecting between genera. The role of BREX systems in defending against viruses was also examined. Although evasion and defense were evident, both hosts and viruses also may benefit from viruses carrying and expressing host genes, thereby potentially enhancing genetic variation and phenotypic differences within populations. The data point to a complex inter-play leading to a dynamic optimization of host-virus interactions. This comprehensive overview was achieved only through the integration of results from metaproteomics, genomics and metagenomics. C1 [Tschitschko, Bernhard; Williams, Timothy J.; Allen, Michelle A.; Cavicchioli, Ricardo] Univ New S Wales, Sch Biotechnol & Biomol Sci, Sydney, NSW 2052, Australia. [Paez-Espino, David; Kyrpides, Nikos] US DOE, Joint Genome Inst, Walnut Creek, CA USA. [Zhong, Ling; Raftery, Mark J.] Univ New S Wales, Bioanalyt Mass Spectrometry Facil, Sydney, NSW 2052, Australia. RP Cavicchioli, R (reprint author), Univ New S Wales, Sch Biotechnol & Biomol Sci, Sydney, NSW 2052, Australia. EM r.cavicchioli@unsw.edu.au RI Kyrpides, Nikos/A-6305-2014 OI Kyrpides, Nikos/0000-0002-6131-0462 FU Australian Research Council; Australian Antarctic Science program; Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231] FX This work was supported by the Australian Research Council and the Australian Antarctic Science program. Mass spectrometric results were obtained at the Bioanalytical Mass Spectrometry Facility within the Analytical Centre of the University of New South Wales. This work was undertaken using infrastructure provided by NSW Government co-investment in the National Collaborative Research Infrastructure Scheme. Subsidized access to this facility is gratefully acknowledged. The work conducted by the U.S. Department of Energy Joint Genome Institute is supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. We thank Matthew DeMaere for assistance with Deep Lake databases, Sheree Yau and Susanne Erdmann for valuable discussion about viruses and CRISPRs, and the PRIDE team and ProteomeXchange for efficiently processing and hosting the mass spectrometry data. We warmly acknowledge the positive and constructive comments made during the review process. NR 90 TC 10 Z9 10 U1 4 U2 17 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 SEP PY 2015 VL 9 IS 9 BP 2094 EP 2107 DI 10.1038/ismej.2015.110 PG 14 WC Ecology; Microbiology SC Environmental Sciences & Ecology; Microbiology GA CP6SW UT WOS:000360019500017 PM 26125682 ER PT J AU Jensen, KMO Blichfeld, AB Bauers, SR Wood, SR Dooryhee, E Johnson, DC Iversen, BB Billinge, SJL AF Jensen, Kirsten M. O. Blichfeld, Anders B. Bauers, Sage R. Wood, Suzannah R. Dooryhee, Eric Johnson, David C. Iversen, Bo B. Billinge, Simon J. L. TI Demonstration of thin film pair distribution function analysis (tfPDF) for the study of local structure in amorphous and crystalline thin films SO IUCRJ LA English DT Article DE total scattering; pair distribution function analysis; thin films; framework-structured solids and amorphous materials; inorganic materials; materials modelling; nanostructure; amorphous solids ID MODULATED ELEMENTAL REACTANTS; CHEMICAL-VAPOR-DEPOSITION; TRANSISTORS; OXIDES AB By means of normal-incidence, high-flux and high-energy X-rays, total scattering data for pair distribution function (PDF) analysis have been obtained from thin films (tf), suitable for local structure analysis. By using amorphous substrates as support for the films, the standard Rapid Acquisition PDF setup can be applied and the scattering signal from the film can be isolated from the total scattering data through subtraction of an independently measured background signal. No angular corrections to the data are needed, as would be the case for grazing incidence measurements. The 'tfPDF' method is illustrated through studies of as-deposited (i.e. amorphous) and crystalline FeSb3 films, where the local structure analysis gives insight into the stabilization of the metastable skutterudite FeSb3 phase. The films were prepared by depositing ultra-thin alternating layers of Fe and Sb, which interdiffuse and after annealing crystallize to form the FeSb3 structure. The tfPDF data show that the amorphous precursor phase consists of corner-sharing FeSb6 octahedra with motifs highly resembling the local structure in crystalline FeSb3. Analysis of the amorphous structure allows the prediction of whether the final crystalline product will form the FeSb3 phase with or without excess Sb present. The study thus illustrates how analysis of the local structure in amorphous precursor films can help to understand crystallization processes of metastable phases and opens for a range of new local structure studies of thin films. C1 [Jensen, Kirsten M. O.; Billinge, Simon J. L.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. [Blichfeld, Anders B.; Iversen, Bo B.] Aarhus Univ, Dept Chem, Ctr Mat Crystallog, DK-8000 Aarhus C, Denmark. [Blichfeld, Anders B.; Iversen, Bo B.] Aarhus Univ, iNANO, DK-8000 Aarhus C, Denmark. [Bauers, Sage R.; Wood, Suzannah R.; Johnson, David C.] Univ Oregon, Dept Chem, Ctr Sustainable Mat Chem, Eugene, OR 97403 USA. [Dooryhee, Eric] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA. [Billinge, Simon J. L.] Brookhaven Natl Lab, Dept Condensed Matter Phys & Mat Sci, Upton, NY 11973 USA. RP Billinge, SJL (reprint author), Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA. EM sb2896@columbia.edu RI Jensen, Kirsten Marie Ornsbj/I-9367-2012; Blichfeld, Anders/G-4418-2016; Wood, Suzannah/H-8917-2016 OI Jensen, Kirsten Marie Ornsbj/0000-0003-0291-217X; Blichfeld, Anders/0000-0001-5631-4197; Wood, Suzannah/0000-0002-7208-7681 FU Villum Foundation Postdoc Program; Sino-Danish Center; Danish National Research Foundation (Center for Material Crystallography) [DNRF93]; US Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0012704]; US DOE, Office of Science, Office of Basic Energy Sciences (DOE-BES) [DE-SC00112704]; National Science Foundation [DMR-1266217]; National Science Foundation through CCI grant [CHE-1102637] FX KMOJ acknowledges funding from the Villum Foundation Postdoc Program. ABB would like to acknowledge the Sino-Danish Center for funding. SRB and SRW acknowledge support from the National Science Foundation under grant DMR-1266217 and through CCI grant number CHE-1102637. The work was funded in part by the Danish National Research Foundation (Center for Material Crystallography, DNRF93). All authors are grateful for NSLS-II for granting beam time at the XPD beamline. Use of the National Synchrotron Light Source II, Brookhaven National Laboratory, was supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-SC0012704. SJLB was supported by US DOE, Office of Science, Office of Basic Energy Sciences (DOE-BES) under contract DE-SC00112704. NR 31 TC 6 Z9 6 U1 3 U2 20 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2052-2525 J9 IUCRJ JI IUCrJ PD SEP PY 2015 VL 2 BP 481 EP 489 DI 10.1107/S2052252515012221 PN 5 PG 9 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA CP7KV UT WOS:000360067300004 PM 26306190 ER PT J AU Hathwar, VR Sist, M Jorgensen, MRV Mamakhel, AH Wang, XP Hoffmann, CM Sugimoto, K Overgaard, J Iversen, BB AF Hathwar, Venkatesha R. Sist, Mattia Jorgensen, Mads R. V. Mamakhel, Aref H. Wang, Xiaoping Hoffmann, Christina M. Sugimoto, Kunihisa Overgaard, Jacob Iversen, Bo Brummerstedt TI Quantitative analysis of intermolecular interactions in orthorhombic rubrene SO IUCRJ LA English DT Article DE electron density; rubrene; organic semiconductor; interaction energy ID FIELD-EFFECT TRANSISTORS; EXPERIMENTAL ELECTRON-DENSITY; THEORETICAL CHARGE-DENSITY; PI-PI INTERACTIONS; ORGANIC SEMICONDUCTORS; SINGLE-CRYSTALS; NEUTRON-DIFFRACTION; MOLECULAR-CRYSTALS; INTERACTION ENERGIES; NONCOVALENT INTERACTIONS AB Rubrene is one of the most studied organic semiconductors to date due to its high charge carrier mobility which makes it a potentially applicable compound in modern electronic devices. Previous electronic device characterizations and first principles theoretical calculations assigned the semiconducting properties of rubrene to the presence of a large overlap of the extended pi-conjugated core between molecules. We present here the electron density distribution in rubrene at 20 K and at 100 K obtained using a combination of high-resolution X-ray and neutron diffraction data. The topology of the electron density and energies of intermolecular interactions are studied quantitatively. Specifically, the presence of C-pi center dot center dot center dot C-pi interactions between neighbouring tetracene backbones of the rubrene molecules is experimentally confirmed from a topological analysis of the electron density, Non-Covalent Interaction (NCI) analysis and the calculated interaction energy of molecular dimers. A significant contribution to the lattice energy of the crystal is provided by H-H interactions. The electron density features of H-H bonding, and the interaction energy of molecular dimers connected by H-H interaction clearly demonstrate an importance of these weak interactions in the stabilization of the crystal structure. The quantitative nature of the intermolecular interactions is virtually unchanged between 20 K and 100 K suggesting that any changes in carrier transport at these low temperatures would have a different origin. The obtained experimental results are further supported by theoretical calculations. C1 [Hathwar, Venkatesha R.; Sist, Mattia; Jorgensen, Mads R. V.; Mamakhel, Aref H.; Overgaard, Jacob; Iversen, Bo Brummerstedt] Aarhus Univ, Dept Chem, Ctr Mat Crystallog, DK-8000 Aarhus C, Denmark. [Hathwar, Venkatesha R.; Sist, Mattia; Jorgensen, Mads R. V.; Mamakhel, Aref H.; Overgaard, Jacob; Iversen, Bo Brummerstedt] Aarhus Univ, iNANO, DK-8000 Aarhus C, Denmark. [Wang, Xiaoping; Hoffmann, Christina M.] Oak Ridge Natl Lab, Neutron Sci Directorate, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA. [Sugimoto, Kunihisa] Japan Synchrotron Radiat Res Inst, Sayo, Hyogo 6795198, Japan. RP Overgaard, J (reprint author), Aarhus Univ, Dept Chem, Ctr Mat Crystallog, Langelandsgade 140, DK-8000 Aarhus C, Denmark. EM jacobo@chem.au.dk; bo@chem.au.dk RI Wang, Xiaoping/E-8050-2012; hoffmann, christina/D-2292-2016; Jorgensen, Mads Ry Vogel/C-6109-2017; OI Wang, Xiaoping/0000-0001-7143-8112; hoffmann, christina/0000-0002-7222-5845; Jorgensen, Mads Ry Vogel/0000-0001-5507-9615; Overgaard, Jacob/0000-0001-6492-7962 FU Danish National Research Foundation [DNRF93]; Danish Council for Nature and Universe (DanScatt); Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy FX This work was supported by the Danish National Research Foundation (DNRF93) and the Danish Council for Nature and Universe (DanScatt). Research conducted at the Spallation Neutron Source, Oak Ridge National Laboratory was sponsored by the Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy. The synchrotron radiation experiment at BL02B1/SPring8, Japan, was conducted with the approval of the Japan Synchrotron Radiation Research Institute (Proposal No: 2014A0078). NR 91 TC 7 Z9 7 U1 4 U2 38 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2052-2525 J9 IUCRJ JI IUCrJ PD SEP PY 2015 VL 2 BP 563 EP 574 DI 10.1107/S2052252515012130 PN 5 PG 12 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA CP7KV UT WOS:000360067300012 PM 26306198 ER PT J AU Rodriguez, JA Xu, R Chen, CC Huang, ZF Jiang, HD Chen, AL Raines, KS Pryor, A Nam, D Wiegart, L Song, C Madsen, A Chushkin, Y Zontone, F Bradley, PJ Miao, JW AF Rodriguez, Jose A. Xu, Rui Chen, Chien-Chun Huang, Zhifeng Jiang, Huaidong Chen, Allan L. Raines, Kevin S. Pryor, Alan, Jr. Nam, Daewoong Wiegart, Lutz Song, Changyong Madsen, Anders Chushkin, Yuriy Zontone, Federico Bradley, Peter J. Miao, Jianwei TI Three-dimensional coherent X-ray diffractive imaging of whole frozen-hydrated cells SO IUCRJ LA English DT Article DE coherent diffractive imaging; cryo-CDI; three-dimensional imaging; three-dimensional cellular structure; coherent diffraction; X-ray imaging; Neospora caninum ID RED-BLOOD-CELLS; TOXOPLASMA-GONDII; ELECTRON TOMOGRAPHY; PHASE RETRIEVAL; LIQUID-NITROGEN; MICROSCOPY; RESOLUTION; CRYSTALLOGRAPHY; SPECIMENS; ULTRASTRUCTURE AB A structural understanding of whole cells in three dimensions at high spatial resolution remains a significant challenge and, in the case of X-rays, has been limited by radiation damage. By alleviating this limitation, cryogenic coherent diffractive imaging (cryo-CDI) can in principle be used to bridge the important resolution gap between optical and electron microscopy in bio-imaging. Here, the first experimental demonstration of cryo-CDI for quantitative three-dimensional imaging of whole frozen-hydrated cells using 8 keV X-rays is reported. As a proof of principle, a tilt series of 72 diffraction patterns was collected from a frozen-hydrated Neospora caninum cell and the threedimensional mass density of the cell was reconstructed and quantified based on its natural contrast. This three-dimensional reconstruction reveals the surface and internal morphology of the cell, including its complex polarized sub-cellular structure. It is believed that this work represents an experimental milestone towards routine quantitative three-dimensional imaging of whole cells in their natural state with spatial resolutions in the tens of nanometres. C1 [Rodriguez, Jose A.] Univ Calif Los Angeles, Biol Chem, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA. [Xu, Rui; Pryor, Alan, Jr.; Miao, Jianwei] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. [Xu, Rui; Pryor, Alan, Jr.; Miao, Jianwei] Univ Calif Los Angeles, Calif NanoSyst Inst, Los Angeles, CA 90095 USA. [Chen, Chien-Chun] Natl Sun Yat Sen Univ, Dept Phys, Kaohsiung 80424, Taiwan. [Huang, Zhifeng] Carl ZEISS Xray Microscopy Inc, Pleasanton, CA 94588 USA. [Jiang, Huaidong] Shandong Univ, State Key Lab Crystal Mat, Jinan 250100, Peoples R China. [Chen, Allan L.; Bradley, Peter J.] Univ Calif Los Angeles, Dept Microbiol Immunol & Mol Genet, Los Angeles, CA 90095 USA. [Raines, Kevin S.] Stanford Univ, Dept Appl Phys, Stanford, CA 94305 USA. [Nam, Daewoong; Song, Changyong] Pohang Univ Sci & Technol, Dept Phys, Pohang 790784, South Korea. [Wiegart, Lutz] Brookhaven Natl Lab, NSLS II Photon Sci Div, Upton, NY 11973 USA. [Madsen, Anders] European Xray Free Electron Laser, D-22761 Hamburg, Germany. [Chushkin, Yuriy; Zontone, Federico] ESRF, Grenoble, France. RP Miao, JW (reprint author), Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA. EM miao@physics.ucla.edu FU DARPA PULSE program through a grant from AMRDEC [DARPA-BAA-12-63]; National Institutes of Health [GM081409-01A1, AI064616]; Howard Hughes Medical Institute Gilliam Fellowship; UCLA MBI Whitcome Fellowship; A. P. Giannini Postdoctoral fellowship; National Natural Science Foundation of China [31430031] FX This work is supported by the DARPA PULSE program through a grant from AMRDEC (DARPA-BAA-12-63) and the National Institutes of Health (grant No. GM081409-01A1). PJB thanks the National Institutes of Health (R01#AI064616) for support. JAR acknowledges the support of the Howard Hughes Medical Institute Gilliam Fellowship for graduate studies, the UCLA MBI Whitcome Fellowship, and the A. P. Giannini Postdoctoral fellowship. HJ acknowledges the support of the National Natural Science Foundation of China (31430031). NR 48 TC 9 Z9 9 U1 10 U2 27 PU INT UNION CRYSTALLOGRAPHY PI CHESTER PA 2 ABBEY SQ, CHESTER, CH1 2HU, ENGLAND SN 2052-2525 J9 IUCRJ JI IUCrJ PD SEP PY 2015 VL 2 BP 575 EP 583 DI 10.1107/S205225251501235X PN 5 PG 9 WC Chemistry, Multidisciplinary; Crystallography; Materials Science, Multidisciplinary SC Chemistry; Crystallography; Materials Science GA CP7KV UT WOS:000360067300013 PM 26306199 ER PT J AU Sutton, M Kane, SR Wollard, JR AF Sutton, Mark Kane, Staci R. Wollard, Jessica R. TI Methyl Iodide Fumigation of Bacillus anthracis Spores SO JOURNAL OF ENVIRONMENTAL HEALTH LA English DT Article ID BROMIDE; SOIL AB Fumigation techniques such as chlorine dioxide, vaporous hydrogen peroxide, and paraformaldehyde previously used to decontaminate items, rooms, and buildings following contamination with Bacillus anthracis spores are often incompatible with materials (e.g., porous surfaces, organics, and metals), causing damage or residue. Alternative fumigation with methyl bromide is subject to U.S. and international restrictions due to its ozone-depleting properties. Methyl iodide, however, does not pose a risk to the ozone layer and has previously been demonstrated as a fumigant for fungi, insects, and nematodes. Until now, methyl iodide has not been evaluated against Bacillus anthracis. Sterne strain Bacillus anthracis spores were subjected to methyl iodide fumigation at room temperature and at 55 degrees C. Efficacy was measured on a log-scale with a 6-log reduction in CFUs being considered successful compared to the U.S. Environmental Protection Agency biocide standard. Such efficacies were obtained after just one hour at 55 degrees C and after 12 hours at room temperature. No detrimental effects were observed on glassware, PTFE O-rings, or stainless steel. This is the first reported efficacy of methyl iodide in the reduction of Bacillus anthracis spore contamination at ambient and elevated temperatures. C1 [Sutton, Mark; Kane, Staci R.; Wollard, Jessica R.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA. RP Sutton, M (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA. EM sutton18@llnl.gov FU U.S. Department of Energy by Lawrence Livermore National Laboratory [DE-AC52-07NA27344]; agency of the U.S. government 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. This document was prepared as an account of work sponsored by an agency of the U.S. government. Neither the U.S. government nor Lawrence Liver-more National Security, LLC, 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 U.S. government or Lawrence Liver-more National Security, LLC. The views and opinions of authors expressed herein do not necessarily state or reflect those of the U.S. government or Lawrence Liver-more National Security, LLC, and shall not be used for advertising or product endorsement purposes. LLNLJRNL-648514. NR 27 TC 0 Z9 0 U1 2 U2 6 PU NATL ENVIRON HEALTH ASSOC PI DENVER PA 720 S COLORADO BLVD SUITE 970, SOUTH TOWER, DENVER, CO 80246 USA SN 0022-0892 J9 J ENVIRON HEALTH JI J. Environ. Health PD SEP PY 2015 VL 78 IS 2 BP 14 EP 19 PG 6 WC Environmental Sciences; Public, Environmental & Occupational Health SC Environmental Sciences & Ecology; Public, Environmental & Occupational Health GA CP5BB UT WOS:000359895200003 PM 26502561 ER PT J AU Rydzak, T Lynd, LR Guss, AM AF Rydzak, Thomas Lynd, Lee R. Guss, Adam M. TI Elimination of formate production in Clostridium thermocellum SO JOURNAL OF INDUSTRIAL MICROBIOLOGY & BIOTECHNOLOGY LA English DT Article DE Cellulosic ethanol; Clostridium thermocellum; Pyruvate:formate lyase; Metabolic engineering; C1 metabolism ID ATCC 27405; PROTEIN EXPRESSION; PROTEOMIC ANALYSIS; ENZYME-ACTIVITIES; ELECTRON FLUX; FERMENTATION; CELLULOSE; CARBON; PROFILES; DEHYDROGENASE AB The ability of Clostridium thermocellum to rapidly degrade cellulose and ferment resulting hydrolysis products into ethanol makes it a promising platform organism for cellulosic biofuel production via consolidated bioprocessing. Currently, however, ethanol yield is far below theoretical maximum due to branched product pathways that divert carbon and electrons towards formate, H-2, lactate, acetate, and secreted amino acids. To redirect carbon and electron flux away from formate, genes encoding pyruvate:formate lyase (pflB) and PFL-activating enzyme (pflA) were deleted. Formate production in the resulting Delta pfl strain was eliminated and acetate production decreased by 50 % on both complex and defined medium. The growth rate of the Delta pfl strain decreased by 2.9-fold on defined medium and biphasic growth was observed on complex medium. Supplementation of defined medium with 2 mM formate restored Delta pfl growth rate to 80 % of the parent strain. The role of pfl in metabolic engineering strategies and C-1 metabolism is discussed. C1 [Rydzak, Thomas; Guss, Adam M.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA. [Rydzak, Thomas; Lynd, Lee R.; Guss, Adam M.] Oak Ridge Natl Lab, BioEnergy Sci Ctr, Oak Ridge, TN