FN Thomson Reuters Web of Science™
VR 1.0
PT J
AU Hu, SC
Shiue, A
Chuang, HC
Xu, TF
AF Hu, Shih-Cheng
Shiue, Angus
Chuang, Hsien-Chou
Xu, Tengfang
TI Life cycle assessment of high-technology buildings: Energy consumption
and associated environmental impacts of wafer fabrication plants
SO ENERGY AND BUILDINGS
LA English
DT Article
DE High-technology buildings; Life cycle assessment; Wafer fabrication;
DRAM; Environmental impact; Energy use
ID SEMICONDUCTOR INDUSTRY; PERFORMANCE; MINIENVIRONMENTS; MICROCHIP
AB Effective environmental control and energy efficiency in high-technology buildings have become an important subject of investigations across continents since the last decades. This study aims to quantify energy use and associated environmental impact of four high-technology buildings for wafer fabrication in a subtropical region of Asia using life cycle assessment techniques. Wafer fabrication process and its energy and steam consumption were associated with "summer smog," "heavy metals," and "acidification potential" on the environment. All fabs used natural gas, diesel oil, and steam, which together accounted for about 5% of the total energy consumption. Two metrics - production efficiency index (PEI) and the electricity utilization index (EUI) were used to characterize and normalize environmental impact of each of the four high-technology buildings within which dynamic random access memory (DRAM) wafers were manufactured. The GHG emissions in PEI and EUI have declined from 601 g to 367 g (by 39%) and from 28.9 g to 13.7 g (by 53%), respectively, between 1999 and 2007. Energy intensity per unit area of wafer production has increased from 195 to 268 associated with a 37% increase in emission rate of CO2-equivalent greenhouse gas (GHG) from 195 kg to 268 kg (by 73 kg) per unit area of wafers produced. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Hu, Shih-Cheng; Shiue, Angus; Chuang, Hsien-Chou] Natl Taipei Univ Technol, Dept Energy & Refrigerating Air Conditioning Engn, Taipei, Taiwan.
[Xu, Tengfang] Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Int Energy Studies Grp, Berkeley, CA USA.
RP Shiue, A (reprint author), 1,Sec 3,Chung Hsiao E Rd, Taipei 10608, Taiwan.
EM angusshiue@gmail.com
NR 22
TC 2
Z9 2
U1 2
U2 26
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0378-7788
EI 1872-6178
J9 ENERG BUILDINGS
JI Energy Build.
PD JAN
PY 2013
VL 56
BP 126
EP 133
DI 10.1016/j.enbuild.2012.09.023
PG 8
WC Construction & Building Technology; Energy & Fuels; Engineering, Civil
SC Construction & Building Technology; Energy & Fuels; Engineering
GA 082FU
UT WOS:000314378500015
ER
PT J
AU Ban-Weiss, G
Wray, C
Delp, W
Ly, P
Akbari, H
Levinson, R
AF Ban-Weiss, George
Wray, Craig
Delp, Woody
Ly, Peter
Akbari, Hashem
Levinson, Ronnen
TI Electricity production and cooling energy savings from installation of a
building-integrated photovoltaic roof on an office building
SO ENERGY AND BUILDINGS
LA English
DT Article
DE Photovoltaic; Building integrated photovoltaic (BIPV); Building energy;
White roof; Reflective roof; Building heat transfer
ID AIR-QUALITY; SOLAR REFLECTANCE; ALBEDO; IMPACTS
AB Reflective roofs can reduce demand for air conditioning and warming of the atmosphere. Roofs can also host photovoltaic (PV) modules that convert sunlight to electricity. In this study we assess the effects of installing a building integrated photovoltaic (BIPV) roof on an office building in Yuma, AZ. The system consists of thin film PV laminated to a white membrane, which lies above a layer of insulation. The solar absorptance of the roof decreased to 0.38 from 0.75 after installation of the BIPV, lowering summertime daily mean roof upper surface temperatures by about 5 degrees C. Summertime daily heat influx through the roof deck fell to +/- 0.1 kWh/m(2) from 0.3-1.0 kWh/m(2). However, summertime daily heat flux from the ventilated attic into the conditioned space was minimally affected by the BIPV, suggesting that the roof was decoupled from the conditioned space. Daily PV energy production was about 25% of building electrical energy use in the summer. For this building the primary benefit of the BIPV appeared to be its capacity to generate electricity and not its ability to reduce heat flows into the building. Building energy simulations were used to estimate the cooling energy savings and heating energy penalties for more typical buildings. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Ban-Weiss, George; Wray, Craig; Delp, Woody; Levinson, Ronnen] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
[Ly, Peter] USN, Naval Facil Engn & Expeditionary Ctr, Port Hueneme, CA 93043 USA.
[Akbari, Hashem] Concordia Univ, Dept Bldg Civil & Environm Engn, Montreal, PQ, Canada.
RP Ban-Weiss, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM georgebw@berkeley.edu
OI Ban-Weiss, George/0000-0001-8211-2628
FU Department of Defense Environmental Security Technology Certification
Program [SI-200813]; Energy Efficiency and Renewable Energy, Office of
Building Technology, State, and Community Programs, of the U.S.
Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the Department of Defense Environmental
Security Technology Certification Program under Project No. SI-200813.
It was also supported by the Assistant Secretary for Energy Efficiency
and Renewable Energy, Office of Building Technology, State, and
Community Programs, of the U.S. Department of Energy under Contract No.
DE-AC02-05CH11231. We wish to thank Luke O'Dea of Unisolar for technical
information on the PV; Michael Boyd and Ronald Durfey of MCAS Yuma for
technical assistance; and Jordan Woods of Lawrence Berkeley National
Laboratory.
NR 25
TC 13
Z9 13
U1 1
U2 28
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0378-7788
J9 ENERG BUILDINGS
JI Energy Build.
PD JAN
PY 2013
VL 56
BP 210
EP 220
DI 10.1016/j.enbuild.2012.06.032
PG 11
WC Construction & Building Technology; Energy & Fuels; Engineering, Civil
SC Construction & Building Technology; Energy & Fuels; Engineering
GA 082FU
UT WOS:000314378500024
ER
PT J
AU Jo, S
Jiang, W
Lee, HS
Roux, B
Im, W
AF Jo, Sunhwan
Jiang, Wei
Lee, Hui Sun
Roux, Benoit
Im, Wonpil
TI CHARMM-GUI Ligand Binder for Absolute Binding Free Energy Calculations
and Its Application
SO JOURNAL OF CHEMICAL INFORMATION AND MODELING
LA English
DT Article
ID HISTOGRAM ANALYSIS METHOD; DRUG DESIGN; COMPUTER-SIMULATIONS; T4
LYSOZYME; MOLECULAR-MECHANICS; FORCE-FIELD; DYNAMICS; SOLVENT;
COMPUTATION; AFFINITIES
AB Advanced free energy perturbation molecular dynamics (FEP/MD) simulation methods are available to accurately calculate absolute binding free energies of protein ligand complexes. However, these methods rely on several sophisticated command scripts implementing various biasing energy restraints to enhance the convergence of the FEP/MD calculations, which must all be handled properly to yield correct results. Here, we present a user-friendly Web interface, CHARMM-GUI Ligand Binder (http://www.charmm-gui.org/input/gbinding), to provide standardized CHARMM input files for calculations of absolute binding free energies using the FEP/MD simulations. A number of features are implemented to conveniently set up the FEP/MD simulations in highly customizable manners, thereby permitting an accelerated throughput of this important class of computations while decreasing the possibility of human errors. The interface and a series of input files generated by the interface are tested with illustrative calculations of absolute binding free energies of three nonpolar aromatic ligands to the L99A mutant of 14 lysozyme and three FK506-related ligands to FKBP12. Statistical errors within individual calculations are found to be small (similar to 1 kcal/mol), and the calculated binding free energies generally agree well with the experimental measurements and the previous computational studies (within similar to 2 kcal/mol). Therefore, CHARMM-GUI Ligand Binder provides a convenient and reliable way to set up the ligand binding free energy calculations and can be applicable to pharmaceutically important protein-ligand systems.
C1 [Jo, Sunhwan; Lee, Hui Sun; Im, Wonpil] Univ Kansas, Dept Mol Biosci, Lawrence, KS 66047 USA.
[Jo, Sunhwan; Lee, Hui Sun; Im, Wonpil] Univ Kansas, Ctr Bioinformat, Lawrence, KS 66047 USA.
[Jiang, Wei] Argonne Natl Lab, Leadership Comp Facil, Argonne, IL 60439 USA.
[Roux, Benoit] Gordon Ctr Integrat Sci, Dept Biochem & Mol Biol, Chicago, IL 60637 USA.
[Roux, Benoit] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA.
RP Roux, B (reprint author), Gordon Ctr Integrat Sci, Dept Biochem & Mol Biol, 929 E 57th St, Chicago, IL 60637 USA.
EM roux@uchicago.edu; wonpil@ku.edu
FU University of Kansas General Research Fund [2301388-003]; NSF
[ABI-1145987, MCB-0920261]; NIH [U54 GM087519-01]; TeraGrid/XSEDE
resources [TG-MCB070009]
FX This work was supported by the University of Kansas General Research
Fund allocation #2301388-003, NSF ABI-1145987, NIH U54 GM087519-01,
TeraGrid/XSEDE resources (TG-MCB070009) (to W.I.), and NSF MCB-0920261
(to B.R.).
NR 42
TC 14
Z9 14
U1 2
U2 29
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1549-9596
EI 1549-960X
J9 J CHEM INF MODEL
JI J. Chem Inf. Model.
PD JAN
PY 2013
VL 53
IS 1
BP 267
EP 277
DI 10.1021/ci300505n
PG 11
WC Chemistry, Medicinal; Chemistry, Multidisciplinary; Computer Science,
Information Systems; Computer Science, Interdisciplinary Applications
SC Pharmacology & Pharmacy; Chemistry; Computer Science
GA 081OV
UT WOS:000314332400023
PM 23205773
ER
PT J
AU Reedy, ED
Cox, JV
AF Reedy, E. D., Jr.
Cox, J. V.
TI Hierarchical Analysis of the Release Step in a Nanofabrication Process
Using an Adhesion/Atomistic Friction Surface Interaction Model
SO JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY-TRANSACTIONS OF THE ASME
LA English
DT Article
ID NANOIMPRINT LITHOGRAPHY; TEMPERATURE; FABRICATION; FRACTURE; GROWTH
AB Finite element analysis techniques were used to study the release step in a nanofabrication process. These calculations employed a novel adhesion/atomistic friction surface interaction model to define how the glassy polymer interacts with the hard mold. This model is applicable to solids that interact via relatively weak, van der Waals forces and is applicable to intentionally weakened interfaces (e.g., when a mold release is used). The goal of this effort is to simulate the entire separation process. The release step was studied by performing unit cell calculations for a pattern composed of identical, parallel channels. The interface between the mold and the glassy polymer did not unzip in a continuous, quasi-static manner in these simulations. Instead, there was a complex failure sequence that included multiple dynamic separations and arrest events as well as adhesive reattachment. The sensitivity of the release process to interface and bulk material properties, polymer shrinkage, and feature geometry was then quantified by examining variations from a baseline configuration. Finally, the feasibility of a hierarchical analysis that represents the nanometer-scale pattern by a pattern traction-separation (T-U) relationship, which is defined by a unit cell analysis, was demonstrated. [DOI: 10.1115/1.4023042]
C1 [Reedy, E. D., Jr.; Cox, J. V.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Reedy, ED (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM edreedy@sandia.gov
FU Laboratory Directed Research and Development Program at Sandia National
Laboratories; U.S. Department of Energy's National Nuclear Security
Administration [DE-AC04-94AL85000]
FX This work was supported by the Laboratory Directed Research and
Development Program at Sandia National Laboratories. Sandia National
Laboratories is a multiprogram laboratory managed and operated by Sandia
Corporation, a wholly owned subsidiary of Lockheed Martin Corporation,
for the U.S. Department of Energy's National Nuclear Security
Administration under Contract No. DE-AC04-94AL85000.
NR 19
TC 1
Z9 1
U1 0
U2 9
PU ASME
PI NEW YORK
PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA
SN 0094-4289
J9 J ENG MATER-T ASME
JI J. Eng. Mater. Technol.-Trans. ASME
PD JAN
PY 2013
VL 135
IS 1
AR 011008
DI 10.1115/1.4023042
PG 9
WC Engineering, Mechanical; Materials Science, Multidisciplinary
SC Engineering; Materials Science
GA 087FN
UT WOS:000314746800008
ER
PT J
AU Fulvio, PF
Hillesheim, PC
Bauer, JC
Mahurin, SM
Dai, S
AF Fulvio, Pasquale Fernando
Hillesheim, Patrick Christopher
Bauer, John Christopher
Mahurin, Shannon Mark
Dai, Sheng
TI Magadiite templated high surface area graphene-type carbons from
metal-halide based ionic liquids
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID GRAPHITE OXIDE; EXFOLIATION; PRECURSORS; NANOSHEETS
AB Dispersible graphene-type carbon powders were prepared with metal halide-ionic liquids as the carbon source and Magadiite, a layered sodium silicate, as the template. The metal halide has a major impact on the graphene yield, ordering of the carbon lattice, and adsorption properties.
C1 [Fulvio, Pasquale Fernando; Hillesheim, Patrick Christopher; Bauer, John Christopher; Mahurin, Shannon Mark; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Fulvio, PF (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM fulviopf@ornl.gov; dais@ornl.gov
RI Bauer, John/J-3150-2012; Fulvio, Pasquale/B-2968-2014; Dai,
Sheng/K-8411-2015
OI Fulvio, Pasquale/0000-0001-7580-727X; Dai, Sheng/0000-0002-8046-3931
FU Fluid Interface Reactions, Structures and Transport (FIRST) Center; US
Department of Energy, Office of Science, Office of Basic Energy Sciences
FX This work was supported as part of the Fluid Interface Reactions,
Structures and Transport (FIRST) Center, an Energy Frontier Research
Center funded by the US Department of Energy, Office of Science, Office
of Basic Energy Sciences.
NR 29
TC 7
Z9 7
U1 0
U2 48
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 1
BP 59
EP 62
DI 10.1039/c2ta00634k
PG 4
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085EY
UT WOS:000314598400008
ER
PT J
AU Cappillino, PJ
Hattar, KM
Clark, BG
Hartnett, RJ
Stavila, V
Hekmaty, MA
Jacobs, BW
Robinson, DB
AF Cappillino, Patrick J.
Hattar, Khalid M.
Clark, Blythe G.
Hartnett, Ryan J.
Stavila, Vitalie
Hekmaty, Michelle A.
Jacobs, Benjamin W.
Robinson, David B.
TI Synthesis of mesoporous palladium with tunable porosity and
demonstration of its thermal stability by in situ heating and
environmental transmission electron microscopy
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID LYOTROPIC LIQUID-CRYSTALS; HYDROGEN-STORAGE; CATALYZED DEPOLYMERIZATION;
DIBLOCK COPOLYMERS; NANOPARTICLE; PD; SURFACTANT; PLATINUM; ALLOY;
MORPHOLOGIES
AB Palladium and its alloys have high-value applications as materials for high-performance hydrogen storage, chromatographic separation of hydrogen isotopes, electrocatalysis and catalysis. These materials can be formed by chemical or electrochemical reduction in a lyotropic liquid crystalline template that constrains their growth on the nanometer scale. This approach works for a variety of metals, but Pd presents special challenges due to the autocatalytic nature of its growth, which can disrupt the template structure, resulting in disordered pores. Presented herein is a scaleable synthesis that overcomes these challenges, yielding mesoporous Pd powder having pore diameters of 7 or 13 nm. Pore size control is effected by varying the size of the molecular template, polystyrene-block-polyethylene oxide. We have used heated-stage TEM for in situ observation of the materials in vacuum and in the presence of H-2 gas, demonstrating that both pore diameter and the chemical state of the surface play important roles in determining thermal stability. Improved stability compared to previously reported examples facilitates preparation of scalable quantities of regularly mesoporous Pd that retains porosity at the elevated temperatures required for applications in hydrogen charge/discharge and catalysis.
C1 [Cappillino, Patrick J.; Hartnett, Ryan J.; Stavila, Vitalie; Hekmaty, Michelle A.; Robinson, David B.] Sandia Natl Labs, Livermore, CA USA.
[Hattar, Khalid M.; Clark, Blythe G.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Jacobs, Benjamin W.] Protochips Inc, Raleigh, NC USA.
RP Cappillino, PJ (reprint author), Sandia Natl Labs, POB 969,Mail Stop 9291, Livermore, CA USA.
EM drobins@sandia.gov
RI Stavila, Vitalie/B-6464-2008
OI Stavila, Vitalie/0000-0003-0981-0432
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX Sandia National Laboratories is a multi-program laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000.
NR 43
TC 13
Z9 13
U1 4
U2 83
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 3
BP 602
EP 610
DI 10.1039/c2ta00190j
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085RN
UT WOS:000314632100023
ER
PT J
AU Hai, B
Shukla, AK
Duncan, H
Chen, GY
AF Hai, Bin
Shukla, Alpesh K.
Duncan, Hugues
Chen, Guoying
TI The effect of particle surface facets on the kinetic properties of
LiMn1.5Ni0.5O4 cathode materials
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID LI-ION BATTERIES; PULSED-LASER DEPOSITION; MOLTEN-SALT SYNTHESIS;
SINGLE-CRYSTAL; LINI0.5MN1.5O4 CATHODES; ELECTRODE MATERIALS; SPINEL
CATHODES; LOCAL-STRUCTURE; X-RAY; PERFORMANCE
AB Large LiMn1.5Ni0.5O4 single crystals in plate shape with (112) surface facets and octahedral shape with (111) surface facets were obtained by molten-salt synthesis. The presence of transition-metal ordering in both samples was independently confirmed by SAED, FTIR, NMR, and electrochemical studies, demonstrating the excellent capability of each technique in distinguishing the ordered and disordered phases. The apparent chemical diffusion minima during Li extraction and insertion were correlated with the occurrence of the first-order phase transition, implying that phase boundary movement limits Li transport in the spinel cathodes. Despite a more ordered structure, nearly ten times less Mn3+ content, and increased two-phase boundary movement during delithiation and relithiation, the octahedral crystals exhibited superior rate capability and a larger chemical diffusion coefficient, suggesting the kinetic preeminence of (111) surface facets over (112). The dominating effect of particle morphology and the importance of morphology design in achieving optimal performance of the LiMn1.5Ni0.5O4 spinel are clearly demonstrated for the first time.
C1 [Hai, Bin; Shukla, Alpesh K.; Duncan, Hugues; Chen, Guoying] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Hai, B (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
EM gchen@lbl.gov
RI Foundry, Molecular/G-9968-2014
FU National Center for Electron Microscopy at Lawrence Berkeley National
Laboratory and Stanford Synchrotron Radiation Lightsource; U.S.
Department of Energy [DE-AC02-05CH11231]
FX The authors acknowledge the support of the National Center for Electron
Microscopy at Lawrence Berkeley National Laboratory and Stanford
Synchrotron Radiation Lightsource, a Directorate of SLAC National
Accelerator Laboratory and an Office of Science User Facility operated
for the U.S. Department of Energy Office of Science by Stanford
University. We thank Dr Michal Leskes for collecting 6Li MAS
NMR data, and Dr Jordi Cabana for assisting with the synchrotron
experiments. This work was supported by the Assistant Secretary for
Energy Efficiency and Renewable Energy, Office of FreedomCAR and Vehicle
Technologies of the U.S. Department of Energy under contract no.
DE-AC02-05CH11231.
NR 42
TC 65
Z9 69
U1 8
U2 136
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 3
BP 759
EP 769
DI 10.1039/c2ta00212d
PG 11
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085RN
UT WOS:000314632100043
ER
PT J
AU Wang, C
Krishnan, V
Wu, DS
Bledsoe, R
Paddison, SJ
Duscher, G
AF Wang, Chen
Krishnan, Veena
Wu, Dongsheng
Bledsoe, Rylan
Paddison, Stephen J.
Duscher, Gerd
TI Evaluation of the microstructure of dry and hydrated perfluorosulfonic
acid ionomers: microscopy and simulations
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID NAFION PERFLUORINATED MEMBRANES; DISSIPATIVE PARTICLE DYNAMICS;
PROTON-EXCHANGE MEMBRANES; FUEL-CELL MEMBRANES; ANGLE X-RAY;
ELECTRON-MICROSCOPY; POLYMER MEMBRANES; MORPHOLOGY; SCATTERING;
TRANSPORT
AB The morphology of dry and hydrated perfluorosulfonic acid (PFSA) ionomers at cryo and room temperature is examined using TEM/STEM with EELS capability. Z-contrast imaging was utilized to identify the micro-phase separation of the hydrophilic side chains containing water and the hydrophobic polytetrafluoroethylene (PTFE) backbones. The results compare very favourably with hydrated morphologies obtained through mesoscale dissipative particle dynamics (DPD) simulations. The cryo-STEM images of plunge-frozen samples was also found to agree with morphologies based on SAXS experiments.
C1 [Wang, Chen; Wu, Dongsheng; Paddison, Stephen J.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN USA.
[Krishnan, Veena; Bledsoe, Rylan; Duscher, Gerd] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN USA.
[Duscher, Gerd] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN USA.
RP Wang, C (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN USA.
EM spaddison@utk.edu
RI Paddison, Stephen/B-2935-2014; Duscher, Gerd/G-1730-2014; Wang,
Chen/I-3748-2014
OI Duscher, Gerd/0000-0002-2039-548X; Wang, Chen/0000-0002-2343-339X
FU Office of Basic Energy Sciences, U.S. Department of Energy
[DE-AC05-00OR22725]; Shared Research Equipment (SHaRE) user facility at
Oak Ridge National Laboratory (ORNL); Sustainable Energy and Education
Research Center (SEERC)
FX This research was supported by Office of Basic Energy Sciences, U.S.
Department of Energy (Contract no. DE-AC05-00OR22725), Shared Research
Equipment (SHaRE) user facility at Oak Ridge National Laboratory (ORNL)
and Sustainable Energy and Education Research Center (SEERC). We would
also like to thank Houston Dycus and Joshua R. Garcia for their help
with valuable data analysis.
NR 40
TC 11
Z9 11
U1 2
U2 55
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 3
BP 938
EP 944
DI 10.1039/c2ta01034h
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085RN
UT WOS:000314632100066
ER
PT J
AU Wang, WC
Chen, SY
Yang, PX
Duan, CG
Wang, LW
AF Wang, Weichao
Chen, Shiyou
Yang, Ping-Xiong
Duan, Chun-Gang
Wang, Lin-Wang
TI Si:WO3 heterostructure for Z-scheme water splitting: an ab initio study
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HYDROGEN GENERATION;
SOLAR-ENERGY; WO3; OXYGEN; DEPOSITION; DIFFUSION; OXIDATION;
SEMICONDUCTORS
AB The Si:WO3 heterostructure is expected to have suitable band alignment for the Z-scheme water splitting, but the heterostructure interfaces have been scarcely studied. In this work, a series of interfaces between the WO3 (100) and Si (001) surfaces, which have a small lattice-mismatch, are studied using ab initio calculations. When there is no atom diffusion across the interface, a Si-O bonded interface with Si dimers is the most stable. Analysis of the electronic structure shows that the interfacial Si and O atoms are fully saturated, leading to a clean interface without localized gap states. O diffusion from WO3 into Si is found to be thermodynamically possible, but it does not affect the full bond saturation of the interfacial atoms. A type-II band alignment exists between Si and WO3, with the WO3 conduction band about 0.5 eV higher than the Si valence band, which is not influenced by O diffusion. A band diagram is plotted for the Si: WO3 heterostructure to evaluate its photocatalytic capability, and the influence of the small Schottky barrier and the interface amorphous layer is discussed.
C1 [Wang, Weichao; Chen, Shiyou; Yang, Ping-Xiong; Duan, Chun-Gang] E China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China.
[Chen, Shiyou; Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mat Sci Div, Berkeley, CA 94720 USA.
[Chen, Shiyou; Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, JCAP, Berkeley, CA 94720 USA.
RP Wang, WC (reprint author), E China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China.
EM shiyouchen@lbl.gov; lwwang@lbl.gov
RI Duan, Chun-Gang/D-2755-2013
FU NSF of China [61106087, 10934002, 61076060]; Special Funds for Major
State Basic Research [2012CB921401]; Science and Technology Commission
of Shanghai Municipality [10JC1404600]; PCSIRT; CC of ECNU; Office of
Science of the U.S. Department of Energy [DE-SC0004993.]
FX S.C. and L.W.W. acknowledge Dr Jian-Wei Sun, Le Chen, Joel W. Ager,
David Grauer, Junjun Zhang and Ty Matthews for their helpful discussion.
The work at ECNU is supported by the NSF of China (no. 61106087,
10934002 and 61076060), the Special Funds for Major State Basic Research
(no. 2012CB921401), the Science and Technology Commission of Shanghai
Municipality (10JC1404600), PCSIRT and CC of ECNU. This paper is based
upon work performed by the Joint Center for Artificial Photosynthesis, a
DOE Energy Innovation Hub, as follows: The data analysis and manuscript
modification were supported through the Office of Science of the U.S.
Department of Energy under Award no. DE-SC0004993.
NR 42
TC 12
Z9 14
U1 2
U2 109
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
EI 2050-7496
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 4
BP 1078
EP 1085
DI 10.1039/c2ta00441k
PG 8
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085SB
UT WOS:000314633500014
ER
PT J
AU Jurow, MJ
Hageman, BA
DiMasi, E
Nam, CY
Pabon, C
Black, CT
Drain, CM
AF Jurow, Matthew J.
Hageman, Brian A.
DiMasi, Elaine
Nam, Chang-Yong
Pabon, Cesar
Black, Charles T.
Drain, Charles Michael
TI Controlling morphology and molecular packing of alkane substituted
phthalocyanine blend bulk heterojunction solar cells
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID DISCOTIC LIQUID-CRYSTALS; ORGANIC PHOTOVOLTAIC CELLS; ELECTROCHEMICAL
PROPERTIES; CONVERSION EFFICIENCY; ZINC PHTHALOCYANINE; PHOTONIC
MATERIALS; SELF-ORGANIZATION; PORPHYRIN ARRAYS; DYE; ENERGY
AB Systematic changes in the exocyclic substitution of a core phthalocyanine platform tune the absorption properties to yield commercially viable dyes that function as the primary light absorbers in organic bulk heterojunction solar cells. Blends of these complementary phthalocyanines absorb a broader portion of the solar spectrum compared to a single dye, thereby improving solar cell performance. We correlate grazing incidence small angle X-ray scattering data with solar cell performance to elucidate the role of the nanomorphology of active layers composed of blends of phthalocyanines and a fullerene derivative. A highly reproducible device architecture is used to ensure accuracy and is relevant to films for solar windows in urban settings. We demonstrate that the number and structure of the exocyclic motifs dictate phase formation, hierarchical organization, and nanostructure, thus can be employed to tailor active layer morphology to enhance exciton dissociation and charge collection efficiencies in the photovoltaic devices. These studies reveal that disordered films make better solar cells, short alkanes increase the optical density of the active layer, and branched alkanes inhibit unproductive homogeneous molecular alignment.
C1 [Jurow, Matthew J.; Hageman, Brian A.; Pabon, Cesar; Drain, Charles Michael] CUNY, Hunter Coll, Dept Chem, New York, NY 10065 USA.
[DiMasi, Elaine] Brookhaven Natl Lab, Photon Sci Div BLDG 728M, Upton, NY 11973 USA.
[Nam, Chang-Yong; Black, Charles T.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Drain, Charles Michael] Rockefeller Univ, New York, NY 10065 USA.
RP Jurow, MJ (reprint author), CUNY, Hunter Coll, Dept Chem, New York, NY 10065 USA.
EM DiMasi@bnl.gov; Cdrain@hunter.cuny.edu
RI Nam, Chang-Yong/D-4193-2009;
OI Nam, Chang-Yong/0000-0002-9093-4063; Jurow, Matthew/0000-0003-3943-4765
FU National Science Foundation (NSF) [CHE-0847997, 0848602]; National
Institutes of Health [RR003037, MD007599]; CUNY; U.S. Department of
Energy, Office of Basic Energy Sciences [DE-AC02-98CH10886]
FX We thank Dr R. Gearba and Dr A. Varotto for assistance with experimental
design, and Dr L. Yang, Dr K. Yager, and Dr V. Stanic for assistance
with the X-ray beam. We also thank Mr J. Baris for helping to facilitate
research, and N.P. Drain for the photos of the solar cells. This work
was supported by the National Science Foundation (NSF, CHE-0847997 and
0848602 to C.M.D.). Hunter College Science infrastructure is supported
by the NSF, the National Institutes of Health (including the RCMI
program RR003037 and MD007599), and CUNY. This Research was carried out
in part at the Center for Functional Nanomaterials and the National
Synchrotron Light Source, Brookhaven National Laboratory supported by
the U.S. Department of Energy, Office of Basic Energy Sciences, under
Contract no. DE-AC02-98CH10886.
NR 80
TC 16
Z9 16
U1 4
U2 101
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 5
BP 1557
EP 1565
DI 10.1039/c2ta00415a
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085UP
UT WOS:000314640100007
PM 23589766
ER
PT J
AU Sattayasamitsathit, S
Gu, YE
Kaufmann, K
Jia, WZ
Xiao, XY
Rodriguez, M
Minteer, S
Cha, J
Burckel, DB
Wang, CM
Polsky, R
Wang, J
AF Sattayasamitsathit, Sirilak
Gu, Yonge
Kaufmann, Kevin
Jia, Wenzhao
Xiao, Xiaoyin
Rodriguez, Mark
Minteer, Shelley
Cha, Jennifer
Burckel, D. Bruce
Wang, Chunming
Polsky, Ronen
Wang, Joseph
TI Highly ordered multilayered 3D graphene decorated with metal
nanoparticles
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID FUEL-CELLS; INTERCONNECTED GRAPHENE; METHANOL OXIDATION; CARBON SUPPORT;
PLATINUM; ELECTRODES; NANOCRYSTALS; TRANSPARENT; PERFORMANCE; DEPOSITION
AB Highly ordered multi-layered three-dimensional (3D) graphene structures decorated with Pd, Pt and Au metal nanoparticles are prepared and characterized. The ability to control the morphology, distribution and size of the metal nanoparticles on the 3D graphene support upon changing the electro- and electroless-deposition conditions is demonstrated. Tailor-made Pt nanostructures, with nanospike and nanoparticle shapes, are prepared using electroless deposition techniques. Au nanoflowers and nanoparticle structures and Pd nanocubes are obtained following electrodeposition onto the 3D graphene support. The deposition patterns and trends are characterized. The greatly enhanced electrocatalytic activity of the metal-NP-graphene surfaces has been illustrated in connection to voltammetric measurements of ORR and hydrogen peroxide at 3D-graphene coated with Pt and Pd nanoparticles, respectively. Such metal nanoparticles decorated multi-layer 3D graphene allows for high mass transport access and catalytic activity for a diverse range of applications, including sensor and fuel-cell technologies.
C1 [Sattayasamitsathit, Sirilak; Gu, Yonge; Kaufmann, Kevin; Jia, Wenzhao; Cha, Jennifer; Wang, Joseph] Univ Calif San Diego, Dept Nanoengn, La Jolla, CA 92093 USA.
[Gu, Yonge; Wang, Chunming] Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China.
[Xiao, Xiaoyin; Rodriguez, Mark; Burckel, D. Bruce; Polsky, Ronen] Sandia Natl Labs, Dept Biosensors & Nanomat, Albuquerque, NM 87185 USA.
[Minteer, Shelley] Univ Utah, Dept Chem & Mat Sci & Engn, Salt Lake City, UT 84112 USA.
RP Sattayasamitsathit, S (reprint author), Univ Calif San Diego, Dept Nanoengn, La Jolla, CA 92093 USA.
EM rpolsky@sandia.gov; josephwang@ucsd.edu
RI Sattayasamitsathit, Sirilak/A-6883-2010; Jia, Wenzhao/F-6168-2013;
Minteer, Shelley/C-4751-2014; Wang, Joseph/C-6175-2011
OI Sattayasamitsathit, Sirilak/0000-0003-0349-3333; Jia,
Wenzhao/0000-0003-1387-5407; Minteer, Shelley/0000-0002-5788-2249;
FU United Stated Department of Energy's National Nuclear Security
Administration [DE-AC04-94AL85000]; Sandia National Laboratories'
Laboratory Directed Research & Development (LDRD); National Science
Foundation [CHE-1057562]; U.S. Department of Energy, Office of Basic
Energy Sciences, Division of Materials Sciences and Engineering
[DE-SC0004937]; China Scholarship Council (CSC)
FX Sandia is a multiprogram laboratory operated by Sandia Corporation, a
Lockheed Martin Company, for the United Stated Department of Energy's
National Nuclear Security Administration under Contract
DE-AC04-94AL85000. The authors acknowledge the Sandia National
Laboratories' Laboratory Directed Research & Development (LDRD),
National Science Foundation under award no. CHE-1057562 ( material
synthesis and characterization), and the U.S. Department of Energy,
Office of Basic Energy Sciences, Division of Materials Sciences and
Engineering under award no. DE-SC0004937 (electrocatalytic behavior and
energy applications). Y.G. acknowledges the China Scholarship Council
(CSC) for the financial support. The authors thank P. Xu for her help.
NR 35
TC 49
Z9 49
U1 5
U2 226
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 5
BP 1639
EP 1645
DI 10.1039/c2ta00954d
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085UP
UT WOS:000314640100017
ER
PT J
AU Gorka, J
Mayes, RT
Baggetto, L
Veith, GM
Dai, S
AF Gorka, Joanna
Mayes, Richard T.
Baggetto, Loic
Veith, Gabriel M.
Dai, Sheng
TI Sonochemical functionalization of mesoporous carbon for uranium
extraction from seawater
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID GROUP-CONTAINING ADSORBENT; SURFACE FUNCTIONALIZATION; SEA-WATER;
POLYMER; STABILITY; RECOVERY; POLYACRYLONITRILE; ADSORPTION; SILICAS;
URANYL
AB Extracting uranium from seawater is challenging due to its low concentration (3.3 ppb) and the myriad of competing ions. Mesoporous carbon materials provide a high surface area alternative to the traditional polymeric fiber braids developed for seawater extractions, specifically uranium extraction. In this work, sonochemical grafting of acrylonitrile onto the pores of soft-templated mesoporous carbons followed by its conversion to amidoxime functionalities was used to prepare an effective sorbent material with a high density of binding sites. Pore blockage, often observed for free radical polymerization, leads to poor adsorbent performance but can be easily overcome by the use of ultrasound during polymerization. Parameters such as surface area and surface pre-treatment, sonication intensity, solvent system, and monomer/initiator ratios were varied to optimize the polymerization and uranium adsorption capacity while not blocking the porosity, a significant hurdle in the utilization of functionalized porous materials. The results show that neither the surface oxidation with nitric acid nor CO2 activation alone is sufficient to cause significant improvement in grafting and uranium uptake. However, when coupled together, a greatly enhanced performance of the adsorbent materials was observed.
C1 [Gorka, Joanna; Mayes, Richard T.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Baggetto, Loic; Veith, Gabriel M.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Gorka, J (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM dais@ornl.gov
RI Dai, Sheng/K-8411-2015; Mayes, Richard/G-1499-2016; Baggetto,
Loic/D-5542-2017
OI Dai, Sheng/0000-0002-8046-3931; Mayes, Richard/0000-0002-7457-3261;
Baggetto, Loic/0000-0002-9029-2363
FU Fuel Resources Campaign in the Fuel Cycle Research and Development
Program, Office of Nuclear Energy, U.S. Department of Energy (DOE)
FX We thank the Fuel Resources Campaign in the Fuel Cycle Research and
Development Program, Office of Nuclear Energy, U.S. Department of Energy
(DOE), for support of this work.
NR 41
TC 57
Z9 59
U1 18
U2 172
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
EI 2050-7496
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 9
BP 3016
EP 3026
DI 10.1039/c2ta01008a
PG 11
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085XQ
UT WOS:000314648000012
ER
PT J
AU Cox-Galhotra, RA
Huq, A
Hodges, JP
Kim, JH
Yu, CF
Wang, XQ
Jacobson, AJ
McIntosh, S
AF Cox-Galhotra, Rosemary A.
Huq, Ashfia
Hodges, Jason P.
Kim, Jung-Hyun
Yu, Chengfei
Wang, Xiqu
Jacobson, Allan J.
McIntosh, Steven
TI Visualizing oxygen anion transport pathways in NdBaCo2O5+delta by in
situ neutron diffraction
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID OXIDE FUEL-CELLS; ELECTRICAL-CONDUCTIVITY; LAYERED COBALTITES;
HIGH-TEMPERATURE; CATHODES; LNBACO(2)O(5+DELTA); PRBACO2O5+DELTA;
DIFFUSION; MEMBRANES; CRYSTAL
AB The layered perovskite NdBaCo2O5+delta (NBCO) was characterized using neutron powder diffraction under in situ conditions from 577-852 degrees C and in 10(-1) to 10(-4) atm oxygen. The best fit to the data was obtained in the tetragonal (P4/mmm) space group. No oxygen atom vacancy ordering was observed that warranted a lowering of the symmetry to orthorhombic (Pmmm). Two P4/mmm structural models were investigated: Model 1 (no split sites) and Model 2 (split Nd and O2 sites). Transport of oxygen through the material via the vacancy hopping mechanism likely involves the nearest-neighbor oxygen atom sites in the Nd layer. Total oxygen stoichiometry values were in the range 5.51 <= delta <= 5.11. The tetragonal lattice parameters increased with temperature as expected. However, the a-axis expands while the c-axis contracts with decreasing pO(2) at a given temperature due to increasing vacancy concentration in the Nd layer.
C1 [Cox-Galhotra, Rosemary A.; McIntosh, Steven] Univ Virginia, Dept Chem Engn, Charlottesville, VA 22904 USA.
[Huq, Ashfia; Hodges, Jason P.; Kim, Jung-Hyun] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37830 USA.
[Yu, Chengfei; Wang, Xiqu; Jacobson, Allan J.] Univ Houston, Dept Chem, Houston, TX 77204 USA.
[McIntosh, Steven] Lehigh Univ, Dept Chem Engn, Bethlehem, PA 18015 USA.
RP Cox-Galhotra, RA (reprint author), Univ Virginia, Dept Chem Engn, Charlottesville, VA 22904 USA.
EM mcintosh@lehigh.edu
RI Kim, Jung-Hyun/I-5273-2013; Huq, Ashfia/J-8772-2013; Hodges,
Jason/K-1421-2013; Albe, Karsten/F-1139-2011;
OI Kim, Jung-Hyun/0000-0002-4598-4686; Huq, Ashfia/0000-0002-8445-9649;
Hodges, Jason/0000-0003-3016-4578
FU Division of Scientific User Facilities, Office of Basic Energy Sciences,
U.S. Department of Energy [DE-AC05-00OR22725]; U.S. National Science
Foundation; Robert A Welch Foundation [E-0024]; U.S. Department of
Energy (U.S. DOE), Office of Basic Energy Sciences, Division of
Materials Sciences and Engineering [DE-SC0001284]
FX Use of the Spallation Neutron Source is supported by the Division of
Scientific User Facilities, Office of Basic Energy Sciences, U.S.
Department of Energy, under contract DE-AC05-00OR22725 with UT-Battelle,
LLC. Rosemary Cox-Galhotra is supported by the U.S. National Science
Foundation Graduate Research Fellowship. AJJ, CY and XW acknowledge
support from the Robert A Welch Foundation (Grant no. E-0024, XW) and
the U.S. Department of Energy (U.S. DOE), Office of Basic Energy
Sciences, Division of Materials Sciences and Engineering (under Award
no. DE-SC0001284, sample preparation, neutron experiments).
NR 43
TC 20
Z9 20
U1 3
U2 53
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7488
EI 2050-7496
J9 J MATER CHEM A
JI J. Mater. Chem. A
PY 2013
VL 1
IS 9
BP 3091
EP 3100
DI 10.1039/c3ta01308a
PG 10
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA 085XQ
UT WOS:000314648000022
ER
PT J
AU Schudel, BR
Harmon, B
Abhyankar, VV
Pruitt, BW
Negrete, OA
Singh, AK
AF Schudel, Benjamin R.
Harmon, Brooke
Abhyankar, Vinay V.
Pruitt, Benjamin W.
Negrete, Oscar A.
Singh, Anup K.
TI Microfluidic platforms for RNA interference screening of virus-host
interactions
SO LAB ON A CHIP
LA English
DT Article
ID CELL ARRAYS; MICROSCOPY; GENE; EXPRESSION; INFECTION; ENDOCYTOSIS;
PROTEINS
AB RNA interference (RNAi) is a powerful tool for functional genomics with the capacity to comprehensively analyze host-pathogen interactions. High-throughput RNAi screening is used to systematically perturb cellular pathways and discover therapeutic targets, but the method can be tedious and requires extensive capital equipment and expensive reagents. To aid in the development of an inexpensive miniaturized RNAi screening platform, we have developed a two part microfluidic system for patterning and screening gene targets on-chip to examine cellular pathways involved in virus entry and infection. First, a multilayer polydimethylsiloxane (PDMS)-based spotting device was used to array siRNA molecules into 96 microwells targeting markers of endocytosis, along with siRNA controls. By using a PDMS-based spotting device, we remove the need for a microarray printer necessary to perform previously described small scale (e. g. cellular microarrays) and microchip-based RNAi screening, while still minimizing reagent usage tenfold compared to conventional screening. Second, the siRNA spotted array was transferred to a reversibly sealed PDMS-based screening platform containing microchannels designed to enable efficient cell loading and transfection of mammalian cells while preventing cross-contamination between experimental conditions. Validation of the screening platform was examined using Vesicular stomatitis virus and emerging pathogen Rift Valley fever virus, which demonstrated virus entry pathways of clathrin-mediated endocytosis and caveolae-mediated endocytosis, respectively. The techniques here are adaptable to other well-characterized infection pathways with a potential for large scale screening in high containment biosafety laboratories.
C1 [Schudel, Benjamin R.; Harmon, Brooke; Abhyankar, Vinay V.; Pruitt, Benjamin W.; Negrete, Oscar A.; Singh, Anup K.] Sandia Natl Labs, Dept Biotechnol & Bioengn, Livermore, CA 94551 USA.
RP Negrete, OA (reprint author), Sandia Natl Labs, Dept Biotechnol & Bioengn, POB 969, Livermore, CA 94551 USA.
EM onegret@sandia.gov; aksingh@sandia.gov
OI Pruitt, Benjamin/0000-0001-7532-7081
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]; Laboratory Directed Research and Development grant
FX Sandia National Laboratories is a multi-program laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000. This work was
supported by a Laboratory Directed Research and Development grant given
to O.A.N. at Sandia National Laboratories.
NR 33
TC 8
Z9 9
U1 2
U2 31
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1473-0197
J9 LAB CHIP
JI Lab Chip
PY 2013
VL 13
IS 5
BP 811
EP 817
DI 10.1039/c2lc41165b
PG 7
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
& Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
Other Topics
GA 085YU
UT WOS:000314651000008
PM 23361404
ER
PT J
AU Fowlkes, JD
Collier, CP
AF Fowlkes, Jason D.
Collier, C. Patrick
TI Single-molecule mobility in confined and crowded femtolitre chambers
SO LAB ON A CHIP
LA English
DT Article
ID FLUORESCENCE CORRELATION SPECTROSCOPY; CROSS-CORRELATION SPECTROSCOPY;
FLUIDIC CHANNELS; DIFFUSION; DYNAMICS; CELLS; PROBE
AB The effects of increased crowding and confinement on the mobility of individual fluorescent molecules were studied using Fluorescence Correlation Spectroscopy (FCS) in a microfluidic device with sealable femtolitre-volume chambers, and compared to three dimensional stochastic Monte Carlo simulations. When crowding and the degree of confinement were increased simultaneously, extended correlation times of fluorescent intensity fluctuations were observed with FCS compared to varying either crowding or confinement alone. Both experimental data and simulation suggest these extended correlation times were due to increased fluorophore adsorption-desorption events at the chamber lid in the presence of crowders. The data in increasingly confined and crowded chambers described here captures some of the salient features of crowding in cell-like environments.
C1 [Fowlkes, Jason D.; Collier, C. Patrick] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Collier, CP (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM colliercp@ornl.gov
RI Collier, Charles/C-9206-2016
OI Collier, Charles/0000-0002-8198-793X
FU Oak Ridge National Laboratory by the Scientific User Facilities
Division, Office of Basic Energy Sciences, U.S. Department of Energy
FX This research was conducted at the Center for Nanophase Materials
Sciences, which is sponsored at Oak Ridge National Laboratory by the
Scientific User Facilities Division, Office of Basic Energy Sciences,
U.S. Department of Energy.
NR 40
TC 6
Z9 6
U1 1
U2 24
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1473-0197
EI 1473-0189
J9 LAB CHIP
JI Lab Chip
PY 2013
VL 13
IS 5
BP 877
EP 885
DI 10.1039/c2lc40907k
PG 9
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
& Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
Other Topics
GA 085YU
UT WOS:000314651000016
PM 23303284
ER
PT J
AU Haroz, EH
Duque, JG
Tu, XM
Zheng, M
Walker, ARH
Hauge, RH
Doorn, SK
Kono, J
AF Haroz, Erik H.
Duque, Juan G.
Tu, Xiaomin
Zheng, Ming
Walker, Angela R. Hight
Hauge, Robert H.
Doorn, Stephen K.
Kono, Junichiro
TI Fundamental optical processes in armchair carbon nanotubes
SO NANOSCALE
LA English
DT Article
ID MANY-FERMION SYSTEM; ELECTRONIC-STRUCTURE; RAMAN-SCATTERING; QUANTUM
WIRES; DENSITY DIFFERENTIATION; ABSORPTION-SPECTRA; SOMMERFELD FACTORS;
RESONANCE RAMAN; SINGLE; DNA
AB Single-wall carbon nanotubes provide ideal model one-dimensional (1-D) condensed matter systems in which to address fundamental questions in many-body physics, while, at the same time, they are leading candidates for building blocks in nanoscale optoelectronic circuits. Much attention has been recently paid to their optical properties, arising from 1-D excitons and phonons, which have been revealed via photoluminescence, Raman scattering, and ultrafast optical spectroscopy of semiconducting carbon nanotubes. On the other hand, dynamical properties of metallic nanotubes have been poorly explored, although they are expected to provide a novel setting for the study of electron-hole pairs in the presence of degenerate 1-D electrons. In particular, (n,n)-chirality, or armchair, metallic nanotubes are truly gapless with massless carriers, ideally suited for dynamical studies of Tomonaga-Luttinger liquids. Unfortunately, progress towards such studies has been slowed by the inherent problem of nanotube synthesis whereby both semiconducting and metallic nanotubes are produced. Here, we use post-synthesis separation methods based on density gradient ultracentrifugation and DNA-based ion-exchange chromatography to produce aqueous suspensions strongly enriched in armchair nanotubes. Through resonant Raman spectroscopy of the radial breathing mode phonons, we provide macroscopic and unambiguous evidence that density gradient ultracentrifugation can enrich ensemble samples in armchair nanotubes. Furthermore, using conventional, optical absorption spectroscopy in the near-infrared and visible range, we show that interband absorption in armchair nanotubes is strongly excitonic. Lastly, by examining the G-band mode in Raman spectra, we determine that observation of the broad, lower frequency (G(-)) feature is a result of resonance with non-armchair "metallic" nanotubes. These findings regarding the fundamental optical absorption and scattering processes in metallic carbon nanotubes lay the foundation for further spectroscopic studies to probe many-body physical phenomena in one dimension.
C1 [Haroz, Erik H.] Rice Univ, Dept Elect & Comp Engn, Houston, TX 77005 USA.
[Haroz, Erik H.; Hauge, Robert H.; Kono, Junichiro] Rice Univ, Richard E Smalley Inst Nanoscale Sci & Technol, Houston, TX 77005 USA.
[Duque, Juan G.] Los Alamos Natl Lab, Div Chem, Phys Chem & Appl Spect C PCS, Los Alamos, NM 87545 USA.
[Tu, Xiaomin; Zheng, Ming] NIST, Div Polymers, Gaithersburg, MD 20899 USA.
[Walker, Angela R. Hight] NIST, Opt Technol Div, Gaithersburg, MD 20899 USA.
[Hauge, Robert H.] Rice Univ, Dept Chem, Houston, TX 77005 USA.
[Doorn, Stephen K.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
[Kono, Junichiro] Rice Univ, Dept Phys & Astron, Houston, TX 77005 USA.
RP Kono, J (reprint author), Rice Univ, Dept Elect & Comp Engn, 6100 Main St,MS-378, Houston, TX 77005 USA.
EM kono@rice.edu
RI Hight Walker, Angela/C-3373-2009; Hauge, Robert/A-7008-2011
OI Hight Walker, Angela/0000-0003-1385-0672; Hauge,
Robert/0000-0002-3656-0152
FU National Science Foundation [CHE-0809020, CMS-060950]; Department of
Energy BES Program [DEFG02-06ER46308]; Air Force Research Laboratories
[FA8650-05-D-5807]; Los Alamos National Laboratory LDRD Program; Robert
A. Welch Foundation [C-1509, C-0807]; National Aeronautics and Space
Administration [NNJ05HI05C]; World Class University Program at
Sungkyunkwan University [R31-2008-000-10029-0]
FX This work was supported by the National Science Foundation through Grant
no. CHE-0809020 and CMS-060950, the Department of Energy BES Program
through Grant no. DEFG02-06ER46308, the Air Force Research Laboratories
under contract number FA8650-05-D-5807, the Los Alamos National
Laboratory LDRD Program, the Robert A. Welch Foundation through Grant
no. C-1509 and C-0807, the National Aeronautics and Space Administration
(NNJ05HI05C), and the World Class University Program at Sungkyunkwan
University (R31-2008-000-10029-0). This work was performed in part at
the Center for Integrated Nanotechnologies, a US Department of Energy,
Office of Basic Energy Sciences user facility. We thank our
collaborators who contributed to the work presented in this feature
article: B. Y. Lu, W. D. Rice, S. Ghosh, R. B. Weisman, P. Nikolaev, S.
Arepalli, C. G. Densmore, A. Jagota, D. Roxbury, C. Y. Khripin and J. A.
Fagan. We would also like to thank K. Yanagi, C. Kittrell, W. Adams, N.
Alvarez, C. Pint, B. Dan, K. Sato, R. Saito, and A. Imambekov for useful
and stimulating discussions.
NR 166
TC 19
Z9 19
U1 2
U2 79
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 4
BP 1411
EP 1439
DI 10.1039/c2nr32769d
PG 29
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 083PM
UT WOS:000314477300020
PM 23340668
ER
PT J
AU Forssen, C
Hagen, G
Hjorth-Jensen, M
Nazarewicz, W
Rotureau, J
AF Forssen, C.
Hagen, G.
Hjorth-Jensen, M.
Nazarewicz, W.
Rotureau, J.
TI Living on the edge of stability, the limits of the nuclear landscape
SO PHYSICA SCRIPTA
LA English
DT Article; Proceedings Paper
CT 152nd Nobel Symposium on Physics with Radioactive Beams
CY JUN 11-15, 2012
CL Goteborg, SWEDEN
ID MATRIX RENORMALIZATION-GROUP; MONTE-CARLO DIAGONALIZATION; SHELL-MODEL;
MEAN-FIELD; DRIP-LINE; QUANTUM-SYSTEMS; CONTINUUM; FORCES; ENERGY;
MATTER
AB A first-principles description of nuclear systems along the drip lines presents a substantial theoretical and computational challenge. In this paper, we discuss the nuclear theory roadmap, some of the key theoretical approaches, and present selected results with a focus on long isotopic chains. An important conclusion, which consistently emerges from these theoretical analyses, is that three-nucleon forces are crucial for both global nuclear properties and detailed nuclear structure, and that many-body correlations due to the coupling to the particle continuum are essential as one approaches particle drip lines. In the quest for a comprehensive nuclear theory, high performance computing plays a key role.
C1 [Forssen, C.; Rotureau, J.] Chalmers, Dept Fundamental Phys, SE-41296 Gothenburg, Sweden.
[Hagen, G.; Nazarewicz, W.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA.
[Hagen, G.; Nazarewicz, W.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.
[Hjorth-Jensen, M.] Michigan State Univ, Natl Superconducting Cyclotron Lab, E Lansing, MI 48824 USA.
[Hjorth-Jensen, M.] Michigan State Univ, Dept Phys & Astron, E Lansing, MI 48824 USA.
[Hjorth-Jensen, M.] Univ Oslo, Dept Phys, N-0316 Oslo, Norway.
[Hjorth-Jensen, M.] Univ Oslo, Ctr Math Applicat, N-0316 Oslo, Norway.
[Nazarewicz, W.] Warsaw Univ, Inst Theoret Phys, PL-00681 Warsaw, Poland.
RP Forssen, C (reprint author), Chalmers, Dept Fundamental Phys, SE-41296 Gothenburg, Sweden.
EM morten.hjorth-jensen@fys.uio.no
RI Forssen, Christian/C-6093-2008; rotureau, jimmy/B-2365-2013
OI Forssen, Christian/0000-0003-3458-0480;
FU European Research Council under European Community [240603]; US
Department of Energy [DE-AC05-00OR22725, DE-FG02-96ER40963,
DE-FG05-87ER40361, DE-SC0008499, DE-FG02-04ER41338]; US NSF
[PHY-0854912]; Swedish Research Council [2007-4078]; Research Council of
Norway via Notur project [NN2977K]; Office of Nuclear Physics, US
Department of Energy (Oak Ridge National Laboratory)
FX We are much indebted to Carlo Barbieri, Bruce Barrett, Scott Bogner,
Alex Brown, David Dean, Jacek Dobaczewski, Thomas Duguet, Dick
Furnstahl, Alexandra Gade, Mihai Horoi, Gustav Jansen, Robert Janssens,
Oyvind Jensen, Bjorn Jonson, Simen Kvaal, Augusto Macchiavelli, Pieter
Maris, Nicolas Michel, Petr Navratil, Thomas Nilsson, Filomena Nunes,
Takaharu Otsuka, George Papadimitriou, Thomas Papenbrock, Lucas Platter,
Marek Ploszajczak, Sofia Quaglioni, Robert Roth, Achim Schwenk, Brad
Sherill, Olivier Sorlin, Artemisia Spyrou, Michael Thoennessen, Jeff
Tostevin, Koshiroh Tsukiyama and James Vary for the many stimulating
discussions on nuclear physics, many-body physics, shell-model and
coupled-cluster calculations, nuclear density functional theory, and
open quantum systems. The research leading to these results has received
funding from the European Research Council under the European
Community's Seventh Framework Programme (FP7/2007-2013)/ERC grant
agreement no. 240603. This work was supported by the US Department of
Energy under contract nos. DE-AC05-00OR22725 (Oak Ridge National
Laboratory, managed by UT-Battelle, LLC), DE-FG02-96ER40963 (University
of Tennessee), DE-FG05-87ER40361 (Joint Institute for Heavy Ion
Research), DE-SC0008499 (NUCLEI SciDAC Collaboration),
DE-FG02-04ER41338, the US NSF under grant number PHY-0854912, and by the
Swedish Research Council (dnr. 2007-4078). Computational resources were
provided by the Oak Ridge Leadership Class Computing Facility, the
National Energy Research Scientific Computing Facility and the Research
Council of Norway via the Notur project (Supercomputing grant number
NN2977K). This work was supported by the Office of Nuclear Physics, US
Department of Energy (Oak Ridge National Laboratory). An award of
computer time was provided by the Innovative and Novel Computational
Impact on Theory and Experiment (INCITE) program.
NR 198
TC 25
Z9 25
U1 1
U2 23
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0031-8949
EI 1402-4896
J9 PHYS SCRIPTA
JI Phys. Scr.
PD JAN
PY 2013
VL T152
AR 014022
DI 10.1088/0031-8949/2013/T152/014022
PG 19
WC Physics, Multidisciplinary
SC Physics
GA 078MT
UT WOS:000314103800023
ER
PT J
AU Janssens, RVF
AF Janssens, Robert V. F.
TI Tracking changes in shell structure in neutron-rich nuclei as a function
of spin
SO PHYSICA SCRIPTA
LA English
DT Article; Proceedings Paper
CT 152nd Nobel Symposium on Physics with Radioactive Beams
CY JUN 11-15, 2012
CL Goteborg, SWEDEN
ID EXCITED-STATES; MODEL; ISOTOPES; NI-68; N=40; CLOSURES; MASSES; TI-55;
CORE; N=32
AB Taking advantage of the resolving power of modern gamma-ray spectrometers in combination with different types of nuclear reactions, it has been possible to investigate to fairly high-spin neutron-rich nuclei in a number of regions of the nuclear chart. The primary motivations for such studies are to characterize changes in shell structure as a function of the neutron-to-proton ratio and to document the impact of a large neutron excess on global properties, such as the nuclear shape. Recent data on nuclei close to the 'island of inversion' near Mg-32 are discussed first. They highlight challenges in describing the observations with modern effective interactions. Subsequently, the nature of excitations in neutron-rich fpg-shell nuclei between Ca and Ni is reviewed. A neutron sub-shell closure at N = 32 has been attributed to the monopole tensor force. Furthermore, the presence of collective excitations at moderate spin in neutron-rich Cr and Fe isotopes illustrates the role of the g(9/2) orbital in driving the nuclear shape. The observations suggest that mixing between 'deformed' and 'shell-model' states needs to be considered. Finally, recent results in the direct vicinity of Ni-68 indicate that the impact of the N = 40 neutron shell closure is rather modest.
C1 Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA.
RP Janssens, RVF (reprint author), Argonne Natl Lab, Div Phys, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM janssens@anl.gov
FU US Department of Energy, Office of Nuclear Physics [DE-AC02-06CH11357]
FX The author would like to express his gratitude to the organizing
committee of the Nobel Symposium for the opportunity to attend the
meeting and to present this contribution. He is also indebted to his
many collaborators: without their hard work and effort, the results
presented above would not have materialized. He gratefully acknowledges
constant fruitful interactions with A Gade, C Chiara, S Freeman, B
Fornal, W Walters, as well as with his ANL collaborators M P Carpenter
and S Zhu. This work was supported by the US Department of Energy,
Office of Nuclear Physics, under contract no. DE-AC02-06CH11357.
NR 64
TC 4
Z9 4
U1 1
U2 2
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0031-8949
EI 1402-4896
J9 PHYS SCRIPTA
JI Phys. Scr.
PD JAN
PY 2013
VL T152
AR 014005
DI 10.1088/0031-8949/2013/T152/014005
PG 10
WC Physics, Multidisciplinary
SC Physics
GA 078MT
UT WOS:000314103800006
ER
PT J
AU Jones, KL
AF Jones, Kate L.
TI Transfer reaction experiments with radioactive beams: from halos to the
r-process
SO PHYSICA SCRIPTA
LA English
DT Article; Proceedings Paper
CT 152nd Nobel Symposium on Physics with Radioactive Beams
CY JUN 11-15, 2012
CL Goteborg, SWEDEN
ID SINGLE-PARTICLE STATES; INVERSE KINEMATICS; DETECTOR ARRAY; REX-ISOLDE;
SPECTROMETER; BE-11; NUCLEI; PB-208; CARBON; RADII
AB Transfer reactions are a powerful probe of the properties of atomic nuclei. When used in inverse kinematics with radioactive ion beams they can provide detailed information on the structure of exotic nuclei and can inform nucleosynthesis calculations. There are a number of groups around the world who use these reactions, usually with particle detection in large silicon arrays. Sometimes these arrays are coupled to gamma-ray detectors, and occasionally smaller arrays of silicon detectors are mounted within a solenoid magnet. Modern techniques using transfer reactions in inverse kinematics are covered, with specific examples, many from measurements made with beams from the Holifield Radioactive Ion Beam Facility at Oak Ridge National Laboratory.
C1 [Jones, Kate L.] Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.
[Jones, Kate L.] Oak Ridge Natl Lab, Div Phys, Oak Ridge, TN 37831 USA.
RP Jones, KL (reprint author), Univ Tennessee, Dept Phys & Astron, Knoxville, TN 37996 USA.
EM kgrzywac@utk.edu
RI Jones, Katherine/B-8487-2011
OI Jones, Katherine/0000-0001-7335-1379
FU US Department of Energy [DE-FG02-96ER40983, DE-SC0001174]
FX I would like to thank all of my collaborators on the experiments
described here, especially James Allmond, Daniel Bardayan, James Beene,
Anissa Bey, Jolie Cizewski, Alfredo Galindo-Uribarri, Ray Kozub, Brett
Manning, Filomena Nunes, Steven Pain, David Radford, Kyle Schmitt and
the ORRUBA-RIBENS and CLARION-HYBALL collaborations. Additionally I
would like to thank Jacob Johansen, Karsten Riisager and their
collaborators for allowing their data to be presented here. This work
was supported by the US Department of Energy under contract numbers
DE-FG02-96ER40983 (UT), DE-SC0001174 (UT).
NR 77
TC 7
Z9 7
U1 0
U2 3
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0031-8949
EI 1402-4896
J9 PHYS SCRIPTA
JI Phys. Scr.
PD JAN
PY 2013
VL T152
AR 014020
DI 10.1088/0031-8949/2013/T152/014020
PG 10
WC Physics, Multidisciplinary
SC Physics
GA 078MT
UT WOS:000314103800021
ER
PT J
AU Cabot, W
Zhou, Y
AF Cabot, W.
Zhou, Ye
TI Statistical measurements of scaling and anisotropy of turbulent flows
induced by Rayleigh-Taylor instability
SO PHYSICS OF FLUIDS
LA English
DT Article
ID DIRECT NUMERICAL SIMULATIONS; VARIABLE-DENSITY TURBULENCE; ISOTROPIC
TURBULENCE; REYNOLDS-NUMBER; MIXING TRANSITION; ENERGY-TRANSFER; LOCAL
ISOTROPY; VORTICITY; DISSIPATION; SKEWNESS
AB This work investigates several key statistical measurements of turbulence induced by Rayleigh-Taylor instability using data from well resolved numerical simulations at moderate Reynolds number with the goal of determining the degree of departure of this inhomogeneous flow from that of homogeneous, isotropic turbulence. The simulations use two miscible fluids with unity Schmidt number and moderate density contrast (3/2 to 9). The results of this study should find application in subgrid-scale modeling for large-eddy simulations and Reynolds-averaged Navier-Stokes modeling used in many engineering and scientific problems. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4774338]
C1 [Cabot, W.; Zhou, Ye] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Cabot, W (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA.
FU Lawrence Livermore National Security, LLC [DE-AC52-07NA27344]
FX This work was performed under the auspices of the Lawrence Livermore
National Security, LLC under Contract No. DE-AC52-07NA27344.
NR 40
TC 10
Z9 10
U1 0
U2 17
PU AMER INST PHYSICS
PI MELVILLE
PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1,
MELVILLE, NY 11747-4501 USA
SN 1070-6631
J9 PHYS FLUIDS
JI Phys. Fluids
PD JAN
PY 2013
VL 25
IS 1
AR 015107
DI 10.1063/1.4774338
PG 18
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA 086ZC
UT WOS:000314728200032
ER
PT J
AU Loxley, PN
Nadiga, BT
AF Loxley, P. N.
Nadiga, B. T.
TI Bistability and hysteresis of maximum-entropy states in decaying
two-dimensional turbulence
SO PHYSICS OF FLUIDS
LA English
DT Article
ID STATISTICAL-MECHANICS; RELAXATION; EQUATIONS; FLOWS
AB We propose a theory that qualitatively predicts the stability and equilibrium structure of long-lived, quasi-steady flow states in decaying two-dimensional turbulence. This theory combines a maximum entropy principal with a nonlinear parameterization of the vorticity-stream-function dependency of such long-lived states. In particular, this theory predicts unidirectional-flow states that are bistable, exhibit hysteresis, and undergo large abrupt changes in flow topology; and a vortex-pair state that undergoes continuous changes in flow topology. These qualitative predictions are confirmed in numerical simulations of the two-dimensional Navier-Stokes equation. We discuss limitations of the theory, and why a reduced quantitative theory of long-lived flow states is difficult to obtain. We also provide a partial theoretical justification for why certain sets of initial conditions go to certain long-lived flow states. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4774348]
C1 [Loxley, P. N.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA.
[Loxley, P. N.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Nadiga, B. T.] Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Los Alamos, NM 87545 USA.
RP Loxley, PN (reprint author), Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA.
OI Loxley, Peter/0000-0003-3659-734X
FU U.S. Department of Energy (DOE) through the LANL/LDRD Program
[20110150ER]; Center for Nonlinear Studies; NSF [1066293]
FX We thank D. Montgomery and F. Bouchet for informative discussions on
topics closely related to this work. We gratefully acknowledge the
support of the U.S. Department of Energy (DOE) through the LANL/LDRD
Program Project No. 20110150ER for this work. P.N.L. was also supported
by the Center for Nonlinear Studies. B.T.N. thanks the Aspen Center for
Physics (supported in part by NSF Grant No. 1066293) for its hospitality
during the summer 2012 workshop on "Stochastic Flows and Climate
Modeling."
NR 19
TC 3
Z9 3
U1 1
U2 11
PU AMER INST PHYSICS
PI MELVILLE
PA CIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1,
MELVILLE, NY 11747-4501 USA
SN 1070-6631
J9 PHYS FLUIDS
JI Phys. Fluids
PD JAN
PY 2013
VL 25
IS 1
AR 015113
DI 10.1063/1.4774348
PG 17
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA 086ZC
UT WOS:000314728200038
ER
PT J
AU Bennun, SV
Yarema, KJ
Betenbaugh, MJ
Krambeck, FJ
AF Bennun, Sandra V.
Yarema, Kevin J.
Betenbaugh, Michael J.
Krambeck, Frederick J.
TI Integration of the Transcriptome and Glycome for Identification of
Glycan Cell Signatures
SO PLOS COMPUTATIONAL BIOLOGY
LA English
DT Article
ID PROSTATE-SPECIFIC ANTIGEN; GENE-EXPRESSION DATA; CARBOHYDRATE ANTIGENS;
MATHEMATICAL-MODEL; SEMINAL PLASMA; CANCER CELLS; LNCAP CELLS;
GLYCOSYLATION; CARCINOMA; LECTIN
AB Abnormalities in glycan biosynthesis have been conclusively linked to many diseases but the complexity of glycosylation has hindered the analysis of glycan data in order to identify glycoforms contributing to disease. To overcome this limitation, we developed a quantitative N-glycosylation model that interprets and integrates mass spectral and transcriptomic data by incorporating key glycosylation enzyme activities. Using the cancer progression model of androgen-dependent to androgen-independent Lymph Node Carcinoma of the Prostate (LNCaP) cells, the N-glycosylation model identified and quantified glycan structural details not typically derived from single-stage mass spectral or gene expression data. Differences between the cell types uncovered include increases in H(II) and Le(y) epitopes, corresponding to greater activity of alpha 2-Fuc-transferase (FUT1) in the androgen-independent cells. The model further elucidated limitations in the two analytical platforms including a defect in the microarray for detecting the GnTV (MGAT5) enzyme. Our results demonstrate the potential of systems glycobiology tools for elucidating key glycan biomarkers and potential therapeutic targets. The integration of multiple data sets represents an important application of systems biology for understanding complex cellular processes.
C1 [Bennun, Sandra V.; Betenbaugh, Michael J.; Krambeck, Frederick J.] Johns Hopkins Univ, Dept Chem & Biomol Engn, Baltimore, MD USA.
[Bennun, Sandra V.; Krambeck, Frederick J.] ReacTech Inc, Alexandria, VA USA.
[Yarema, Kevin J.] Johns Hopkins Univ, Dept Biomed Engn, Baltimore, MD USA.
RP Bennun, SV (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM svbennun@gmail.com
RI Betenbaugh, Michael J./A-3252-2010
OI Betenbaugh, Michael J./0000-0002-6336-4659
FU National Cancer Institute Awards [5R41CA127885-02, R01CA112314];
Consortium of Functional Glycomics; Bridging Grant [U54-GM062116-10]
FX This work was supported by the National Cancer Institute Awards
5R41CA127885-02 and R01CA112314, and the Consortium of Functional
Glycomics (http://www.functionalglycomics.org), Bridging Grant Number
U54-GM062116-10. The funders had no role in study design, data
collection and analysis, decision to publish, or preparation of the
manuscript.
NR 42
TC 21
Z9 21
U1 2
U2 8
PU PUBLIC LIBRARY SCIENCE
PI SAN FRANCISCO
PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
SN 1553-7358
J9 PLOS COMPUT BIOL
JI PLoS Comput. Biol.
PD JAN
PY 2013
VL 9
IS 1
AR e1002813
DI 10.1371/journal.pcbi.1002813
PG 18
WC Biochemical Research Methods; Mathematical & Computational Biology
SC Biochemistry & Molecular Biology; Mathematical & Computational Biology
GA 085ED
UT WOS:000314595600003
PM 23326219
ER
PT J
AU Nowak-Lovato, K
Alexandrov, LB
Banisadr, A
Bauer, AL
Bishop, AR
Usheva, A
Mu, FP
Hong-Geller, E
Rasmussen, KO
Hlavacek, WS
Alexandrov, BS
AF Nowak-Lovato, Kristy
Alexandrov, Ludmil B.
Banisadr, Afsheen
Bauer, Amy L.
Bishop, Alan R.
Usheva, Anny
Mu, Fangping
Hong-Geller, Elizabeth
Rasmussen, Kim O.
Hlavacek, William S.
Alexandrov, Boian S.
TI Binding of Nucleoid-Associated Protein Fis to DNA Is Regulated by DNA
Breathing Dynamics
SO PLOS COMPUTATIONAL BIOLOGY
LA English
DT Article
ID CARCINOGENIC LESION O-6-METHYLGUANINE; GLOBAL GENE-EXPRESSION;
GENOME-WIDE ANALYSIS; ESCHERICHIA-COLI; TRANSCRIPTION-FACTOR; BASAL
TRANSCRIPTION; SEQUENCE; SITES; INITIATION; DENATURATION
AB Physicochemical properties of DNA, such as shape, affect protein-DNA recognition. However, the properties of DNA that are most relevant for predicting the binding sites of particular transcription factors (TFs) or classes of TFs have yet to be fully understood. Here, using a model that accurately captures the melting behavior and breathing dynamics (spontaneous local openings of the double helix) of double-stranded DNA, we simulated the dynamics of known binding sites of the TF and nucleoid-associated protein Fis in Escherichia coli. Our study involves simulations of breathing dynamics, analysis of large published in vitro and genomic datasets, and targeted experimental tests of our predictions. Our simulation results and available in vitro binding data indicate a strong correlation between DNA breathing dynamics and Fis binding. Indeed, we can define an average DNA breathing profile that is characteristic of Fis binding sites. This profile is significantly enriched among the identified in vivo E. coli Fis binding sites. To test our understanding of how Fis binding is influenced by DNA breathing dynamics, we designed base-pair substitutions, mismatch, and methylation modifications of DNA regions that are known to interact (or not interact) with Fis. The goal in each case was to make the local DNA breathing dynamics either closer to or farther from the breathing profile characteristic of a strong Fis binding site. For the modified DNA segments, we found that Fis-DNA binding, as assessed by gel-shift assay, changed in accordance with our expectations. We conclude that Fis binding is associated with DNA breathing dynamics, which in turn may be regulated by various nucleotide modifications.
C1 [Nowak-Lovato, Kristy; Banisadr, Afsheen; Hong-Geller, Elizabeth] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA.
[Alexandrov, Ludmil B.] Wellcome Trust Sanger Inst, Canc Genome Project, Cambridge, England.
[Bauer, Amy L.] Los Alamos Natl Lab, X Theoret Design Div, Los Alamos, NM USA.
[Bishop, Alan R.; Mu, Fangping; Rasmussen, Kim O.; Hlavacek, William S.; Alexandrov, Boian S.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA.
[Usheva, Anny] Harvard Univ, Beth Israel Deaconess Med Ctr, Sch Med, Boston, MA 02215 USA.
RP Nowak-Lovato, K (reprint author), Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA.
EM wish@lanl.gov; boian@lanl.gov
RI Rasmussen, Kim/B-5464-2009; Alexandrov, Boian/D-2488-2010; Alexandrov,
Ludmil/B-6582-2014;
OI Rasmussen, Kim/0000-0002-4029-4723; Alexandrov,
Boian/0000-0001-8636-4603; Alexandrov, Ludmil/0000-0003-3596-4515;
Hlavacek, William/0000-0003-4383-8711
FU National Nuclear Security Administration of the US Department of Energy
at Los Alamos National Laboratory [DE-AC52-06NA25396]
FX This work was carried out under the auspices of the National Nuclear
Security Administration of the US Department of Energy at Los Alamos
National Laboratory under Contract No. DE-AC52-06NA25396. The funders
had no role in study design, data collection and analysis, decision to
publish, or preparation of the manuscript.
NR 99
TC 12
Z9 12
U1 0
U2 25
PU PUBLIC LIBRARY SCIENCE
PI SAN FRANCISCO
PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
SN 1553-7358
J9 PLOS COMPUT BIOL
JI PLoS Comput. Biol.
PD JAN
PY 2013
VL 9
IS 1
AR e1002881
DI 10.1371/journal.pcbi.1002881
PG 14
WC Biochemical Research Methods; Mathematical & Computational Biology
SC Biochemistry & Molecular Biology; Mathematical & Computational Biology
GA 085ED
UT WOS:000314595600036
PM 23341768
ER
PT J
AU Condon, BJ
Leng, YQ
Wu, DL
Bushley, KE
Ohm, RA
Otillar, R
Martin, J
Schackwitz, W
Grimwood, J
MohdZainudin, N
Xue, CS
Wang, R
Manning, VA
Dhillon, B
Tu, ZJ
Steffenson, BJ
Salamov, A
Sun, H
Lowry, S
LaButti, K
Han, J
Copeland, A
Lindquist, E
Barry, K
Schmutz, J
Baker, SE
Ciuffetti, LM
Grigoriev, IV
Zhong, S
Turgeon, BG
AF Condon, Bradford J.
Leng, Yueqiang
Wu, Dongliang
Bushley, Kathryn E.
Ohm, Robin A.
Otillar, Robert
Martin, Joel
Schackwitz, Wendy
Grimwood, Jane
MohdZainudin, NurAinIzzati
Xue, Chunsheng
Wang, Rui
Manning, Viola A.
Dhillon, Braham
Tu, Zheng Jin
Steffenson, Brian J.
Salamov, Asaf
Sun, Hui
Lowry, Steve
LaButti, Kurt
Han, James
Copeland, Alex
Lindquist, Erika
Barry, Kerrie
Schmutz, Jeremy
Baker, Scott E.
Ciuffetti, Lynda M.
Grigoriev, Igor V.
Zhong, Shaobin
Turgeon, B. Gillian
TI Comparative Genome Structure, Secondary Metabolite, and Effector Coding
Capacity across Cochliobolus Pathogens
SO PLOS GENETICS
LA English
DT Article
ID NONRIBOSOMAL PEPTIDE SYNTHETASES; HOST-SELECTIVE TOXINS; POLYKETIDE
VIRULENCE FACTOR; DISEASE-RESISTANCE GENE; RICE BLAST FUNGUS; HC-TOXIN;
T-TOXIN; VICTORIN SENSITIVITY; ELECTROPHORETIC KARYOTYPE;
LEPTOSPHAERIA-MACULANS
AB The genomes of five Cochliobolus heterostrophus strains, two Cochliobolus sativus strains, three additional Cochliobolus species (Cochliobolus victoriae, Cochliobolus carbonum, Cochliobolus miyabeanus), and closely related Setosphaeria turcica were sequenced at the Joint Genome Institute (JGI). The datasets were used to identify SNPs between strains and species, unique genomic regions, core secondary metabolism genes, and small secreted protein (SSP) candidate effector encoding genes with a view towards pinpointing structural elements and gene content associated with specificity of these closely related fungi to different cereal hosts. Whole-genome alignment shows that three to five percent of each genome differs between strains of the same species, while a quarter of each genome differs between species. On average, SNP counts among field isolates of the same C. heterostrophus species are more than 25x higher than those between inbred lines and 50x lower than SNPs between Cochliobolus species. The suites of nonribosomal peptide synthetase (NRPS), polyketide synthase (PKS), and SSP-encoding genes are astoundingly diverse among species but remarkably conserved among isolates of the same species, whether inbred or field strains, except for defining examples that map to unique genomic regions. Functional analysis of several strain-unique PKSs and NRPSs reveal a strong correlation with a role in virulence.
C1 [Condon, Bradford J.; Wu, Dongliang; MohdZainudin, NurAinIzzati; Xue, Chunsheng; Turgeon, B. Gillian] Cornell Univ, Dept Plant Pathol & Plant Microbe Biol, Ithaca, NY 14850 USA.
[Leng, Yueqiang; Wang, Rui; Zhong, Shaobin] N Dakota State Univ, Dept Plant Pathol, Fargo, ND 58105 USA.
[Bushley, Kathryn E.; Manning, Viola A.; Ciuffetti, Lynda M.] Oregon State Univ, Dept Bot & Plant Pathol, Corvallis, OR 97331 USA.
[Ohm, Robin A.; Otillar, Robert; Martin, Joel; Schackwitz, Wendy; Salamov, Asaf; Sun, Hui; Lowry, Steve; LaButti, Kurt; Han, James; Copeland, Alex; Lindquist, Erika; Barry, Kerrie; Schmutz, Jeremy; Grigoriev, Igor V.] US Dept Energy DOE, Joint Genome Inst JGI, Walnut Creek, CA USA.
[Grimwood, Jane; Schmutz, Jeremy] HudsonAlpha Inst Biotechnol, Huntsville, AL USA.
[MohdZainudin, NurAinIzzati] Univ Putra Malaysia, Dept Biol, Fac Sci, Serdang, Selangor, Malaysia.
[Xue, Chunsheng] Shenyang Agr Univ, Coll Plant Protect, Shenyang, Peoples R China.
[Dhillon, Braham] Univ British Columbia, Dept Forest Sci, Vancouver, BC V6T 1W5, Canada.
[Tu, Zheng Jin] Univ Minnesota, Supercomp Inst Adv Computat Res, Minneapolis, MN USA.
[Steffenson, Brian J.] Univ Minnesota, Dept Plant Pathol, St Paul, MN USA.
[Baker, Scott E.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Condon, BJ (reprint author), Cornell Univ, Dept Plant Pathol & Plant Microbe Biol, Ithaca, NY 14850 USA.
EM shaobin.zhong@ndsu.edu; bgt1@cornell.edu
RI Ohm, Robin/I-6689-2016;
OI Condon, Bradford/0000-0003-4377-9205; Mohd Zainudin, Nur Ain
Izzati/0000-0002-4648-1503; Steffenson, Brian/0000-0001-7961-5363
FU Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231];
Triticeae-CAP project from the USDA National Institute of Food and
Agriculture [2011-68002-30029]; Lieberman-Okinow Endowment of the
University of Minnesota
FX 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. Partial support is
provided by the Triticeae-CAP project (2011-68002-30029) from the USDA
National Institute of Food and Agriculture to SZ and the
Lieberman-Okinow Endowment of the University of Minnesota to BJS. The
funders had no role in study design, data collection and analysis,
decision to publish, or preparation of the manuscript.
NR 123
TC 48
Z9 58
U1 3
U2 75
PU PUBLIC LIBRARY SCIENCE
PI SAN FRANCISCO
PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
SN 1553-7404
J9 PLOS GENET
JI PLoS Genet.
PD JAN
PY 2013
VL 9
IS 1
AR e1003233
DI 10.1371/journal.pgen.1003233
PG 29
WC Genetics & Heredity
SC Genetics & Heredity
GA 085YZ
UT WOS:000314651500070
PM 23357949
ER
PT J
AU Shi, WB
Xie, SX
Chen, XY
Sun, S
Zhou, X
Liu, LT
Gao, P
Kyrpides, NC
No, EG
Yuan, JS
AF Shi, Weibing
Xie, Shangxian
Chen, Xueyan
Sun, Su
Zhou, Xin
Liu, Lantao
Gao, Peng
Kyrpides, Nikos C.
No, En-Gyu
Yuan, Joshua S.
TI Comparative Genomic Analysis of the Endosymbionts of Herbivorous Insects
Reveals Eco-Environmental Adaptations: Biotechnology Applications
SO PLOS GENETICS
LA English
DT Article
ID TERMITE RETICULITERMES-FLAVIPES; PROTEIN FAMILIES DATABASE;
PHOSPHOTRANSFERASE SYSTEM; CLOSTRIDIUM-LJUNGDAHLII; BACTERIAL
ENDOSYMBIONT; ABC TRANSPORTERS; GUT; SYMBIONTS; GENE; EVOLUTION
AB Metagenome analysis of the gut symbionts of three different insects was conducted as a means of comparing taxonomic and metabolic diversity of gut microbiomes to diet and life history of the insect hosts. A second goal was the discovery of novel biocatalysts for biorefinery applications. Grasshopper and cutworm gut symbionts were sequenced and compared with the previously identified metagenome of termite gut microbiota. These insect hosts represent three different insect orders and specialize on different food types. The comparative analysis revealed dramatic differences among the three insect species in the abundance and taxonomic composition of the symbiont populations present in the gut. The composition and abundance of symbionts was correlated with their previously identified capacity to degrade and utilize the different types of food consumed by their hosts. The metabolic reconstruction revealed that the gut metabolome of cutworms and grasshoppers was more enriched for genes involved in carbohydrate metabolism and transport than wood-feeding termite, whereas the termite gut metabolome was enriched for glycosyl hydrolase (GH) enzymes relevant to lignocellulosic biomass degradation. Moreover, termite gut metabolome was more enriched with nitrogen fixation genes than those of grasshopper and cutworm gut, presumably due to the termite's adaptation to the high fiber and less nutritious food types. In order to evaluate and exploit the insect symbionts for biotechnology applications, we cloned and further characterized four biomass-degrading enzymes including one endoglucanase and one xylanase from both the grasshopper and cutworm gut symbionts. The results indicated that the grasshopper symbiont enzymes were generally more efficient in biomass degradation than the homologous enzymes from cutworm symbionts. Together, these results demonstrated a correlation between the composition and putative metabolic functionality of the gut microbiome and host diet, and suggested that this relationship could be exploited for the discovery of symbionts and biocatalysts useful for biorefinery applications.
C1 [Shi, Weibing; Xie, Shangxian; Sun, Su; Liu, Lantao; Gao, Peng; Yuan, Joshua S.] Texas A&M Univ, Dept Plant Pathol & Microbiol, College Stn, TX 77843 USA.
[Shi, Weibing; Xie, Shangxian; Chen, Xueyan; Sun, Su; Zhou, Xin; Liu, Lantao; Gao, Peng; No, En-Gyu; Yuan, Joshua S.] Texas A&M Univ, Inst Plant Genom & Biotechnol, College Stn, TX USA.
[Xie, Shangxian] Huazhong Univ Sci & Technol, Sch Life Sci & Technol, Wuhan 430074, Hubei, Peoples R China.
[Chen, Xueyan] Texas A&M Univ, Dept Vet Pathol, College Stn, TX 77843 USA.
[Kyrpides, Nikos C.] DOE Joint Genomes Inst, Walnut Creek, CA USA.
RP Shi, WB (reprint author), Texas A&M Univ, Dept Plant Pathol & Microbiol, College Stn, TX 77843 USA.
EM syuan@tamu.edu
RI Xie, Shangxian/P-7175-2016; Kyrpides, Nikos/A-6305-2014
OI Kyrpides, Nikos/0000-0002-6131-0462
FU SouthCentral Sungrant; Texas Agrilife Bioenergy Research Initiative
FX The research is funded by SouthCentral Sungrant and Texas Agrilife
Bioenergy Research Initiative. The funders had no role in study design,
data collection and analysis, decision to publish, or preparation of the
manuscript.
NR 92
TC 17
Z9 17
U1 2
U2 71
PU PUBLIC LIBRARY SCIENCE
PI SAN FRANCISCO
PA 1160 BATTERY STREET, STE 100, SAN FRANCISCO, CA 94111 USA
SN 1553-7404
J9 PLOS GENET
JI PLoS Genet.
PD JAN
PY 2013
VL 9
IS 1
AR e1003131
DI 10.1371/journal.pgen.1003131
PG 12
WC Genetics & Heredity
SC Genetics & Heredity
GA 085YZ
UT WOS:000314651500006
PM 23326236
ER
PT J
AU Price, AD
Huber, DL
AF Price, Andrew D.
Huber, Dale L.
TI Controlled polymer monolayer synthesis by radical transfer to surface
immobilized transfer agents
SO POLYMER CHEMISTRY
LA English
DT Article
ID SELF-ASSEMBLED MONOLAYERS; CHAIN-TRANSFER; MOLECULAR-WEIGHT; SOLID
SUBSTRATE; SILICA; BRUSHES; GLASS; MICROARRAYS; ADSORPTION; STYRENE
AB Radical chain transfer from solution-generated free radicals to thiol transfer agents bound to the surfaces of planar silicon and silica particles was investigated as a method to generate surface-bound polymer brushes. Both conventional radical and reversible addition-fragmentation chain transfer (RAFT) polymerizations created polymer films with molecular weights dependent on the details of the reaction. In the presence of high free radical concentrations or RAFT agent modifiers, the surface had minimal influence on the growth of grafted polymer chains following the initial radical transfer to the surface. Notably, excellent control of film thickness was achieved in the absence of surface-bound initiators or RAFT agents, thereby simplifying the synthesis of immobilized brush architectures. On the other hand, low concentrations of solution free radicals in conventional radical polymerization generated grafted polymers with lengths varying considerably from polymers in solution. Despite the simplicity and versatility of this technique for creating polymer-modified surfaces by surface initiated polymerization (SIP), it has been under-utilized; likely due to the absence of a framework for the rational design of the brush. The details of this investigation should allow surface modification by polymer films to become accessible to researchers without the need to create complex precursor surface chemistries.
C1 [Price, Andrew D.; Huber, Dale L.] Sandia Natl Labs, Ctr Integrated Nanotechnol, Albuquerque, NM 87185 USA.
RP Huber, DL (reprint author), Sandia Natl Labs, Ctr Integrated Nanotechnol, POB 5800, Albuquerque, NM 87185 USA.
EM Dale.Huber@sandia.gov
RI Huber, Dale/A-6006-2008
OI Huber, Dale/0000-0001-6872-8469
FU Division of Materials Sciences and Engineering, Office of Basic Energy
Sciences, United States Department of Energy; U.S. Department of
Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
FX This work was supported by the Division of Materials Sciences and
Engineering, Office of Basic Energy Sciences, United States Department
of Energy. Sandia National Laboratories is a multiprogram laboratory
managed and operated by Sandia Corporation, a wholly owned subsidiary of
Lockheed Martin Corporation, for the U.S. Department of Energy's
National Nuclear Security Administration under contract
DE-AC04-94AL85000.
NR 35
TC 2
Z9 2
U1 3
U2 45
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1759-9954
J9 POLYM CHEM-UK
JI Polym. Chem.
PY 2013
VL 4
IS 5
BP 1565
EP 1574
DI 10.1039/c2py20955a
PG 10
WC Polymer Science
SC Polymer Science
GA 083PZ
UT WOS:000314478800033
ER
PT J
AU Yang, ZB
Chen, T
He, RX
Li, HP
Lin, HJ
Li, L
Zou, GF
Jia, QX
Peng, HS
AF Yang, Zhibin
Chen, Tao
He, Ruixuan
Li, Houpu
Lin, Huijuan
Li, Li
Zou, Guifu
Jia, Quanxi
Peng, Huisheng
TI A novel carbon nanotube/polymer composite film for counter electrodes of
dye-sensitized solar cells
SO POLYMER CHEMISTRY
LA English
DT Article
ID POLYMER NANOCOMPOSITES; NANOTUBES; FIBERS; FABRICATION
AB In the development of optoelectronic and electronic devices, it is critically important, but remains challenging to discover new electrode materials to replace the conventional indium and platinum which have obvious disadvantages including high cost, complex fabrication, and chemical instability during the use. To this end, carbon nanotube (CNT)/polymer composite materials may represent one of the most promising candidates due to the combined advantages including high surface area, excellent electrical and electrocatalytic properties, and high stability from CNTs while good flexibility, abundant supply, and easy fabrication from polymers. In the current composite electrodes, however, CNTs are typically interconnected to form networks, and the generated charges have to hop through a lot of boundaries among CNTs. The resulting organic solar cells based on the CNT/polymer composite electrodes showed low efficiencies. Here we have developed a perpendicularly aligned and penetrated CNT/polymer composite film through a simple slicing technique. This novel composite film exhibits good transparency, high flexibility, excellent electrical conductivity, and remarkable electrocatalytic activity, and may be widely used for various electrode materials. As a demonstration, it was used as a counter electrode to fabricate dye-sensitized solar cells with high efficiency.
C1 [Yang, Zhibin; Chen, Tao; He, Ruixuan; Li, Houpu; Lin, Huijuan; Li, Li; Peng, Huisheng] Fudan Univ, State Key Lab Mol Engn Polymers, Dept Macromol Sci, Shanghai 200438, Peoples R China.
[Yang, Zhibin; Chen, Tao; He, Ruixuan; Li, Houpu; Lin, Huijuan; Li, Li; Peng, Huisheng] Fudan Univ, Adv Mat Lab, Shanghai 200438, Peoples R China.
[Zou, Guifu; Jia, Quanxi] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
RP Peng, HS (reprint author), Fudan Univ, State Key Lab Mol Engn Polymers, Dept Macromol Sci, Shanghai 200438, Peoples R China.
EM penghs@fudan.edu.cn
RI ZOU, GUIFU/C-8498-2011; Jia, Q. X./C-5194-2008; Yang,
Zhibin/F-6212-2015; Peng, Huisheng/G-8867-2011
OI Yang, Zhibin/0000-0003-4036-9446;
FU NSFC [20904006, 91027025]; MOST [2011CB932503, 2011DFA51330]; STCSM
[1052nm01600, 11520701400]; MOE [NCET-09-0318]; Li Foundation Heritage
Prize; Fudan University; Los Alamos National Security, LLC for the
National Nuclear Security Administration of the U.S. Department of
Energy [DE-AC52-06NA25396]
FX This work was supported by NSFC (20904006, 91027025), MOST
(2011CB932503, 2011DFA51330), STCSM (1052nm01600, 11520701400), MOE
(NCET-09-0318), Li Foundation Heritage Prize, and Fudan University. The
work at Los Alamos was performed at the Center for Integrated
Nanotechnologies, a U.S. Department of Energy, Office of Basic Energy
Sciences user facility. Los Alamos National Laboratory, an affirmative
action equal opportunity employer, is operated by Los Alamos National
Security, LLC, for the National Nuclear Security Administration of the
U.S. Department of Energy under contract DE-AC52-06NA25396.
NR 36
TC 15
Z9 15
U1 3
U2 71
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1759-9954
EI 1759-9962
J9 POLYM CHEM-UK
JI Polym. Chem.
PY 2013
VL 4
IS 5
BP 1680
EP 1684
DI 10.1039/c2py21021e
PG 5
WC Polymer Science
SC Polymer Science
GA 083PZ
UT WOS:000314478800046
ER
PT J
AU Boggs, MA
Islam, M
Dong, W
Wall, NA
AF Boggs, M. A.
Islam, M.
Dong, W.
Wall, N. A.
TI Complexation of Tc(IV) with EDTA at varying ionic strength of NaCl
SO RADIOCHIMICA ACTA
LA English
DT Article
DE Technetium; EDTA; Complexation; Solvent extraction; PHREEQC
ID ORGANIC-LIGANDS; TECHNETIUM(IV); PERTECHNETATE; REDUCTION; SOLUBILITY;
CHEMISTRY; COLLOIDS; FE(II); WASTE; OXIDE
AB The stability constant for Tc(IV)/EDTA complexes were determined using a solvent extraction technique at varying ionic strength (NaCl) and the specific ion interaction theory model allowed for calculating stability constants at zero ionic strength. The stability constants at zero ionic strength for the formation of the TcOEDTA(2-) and TcOHEDTA(-) complexes are 10(20.0 +/- 0.4) and 10(25.3 +/- 0.5), respectively. The modeled Tc(IV) solubility was calculated to be 3.9 x 10(-7) M at near-neutral pH and in presence of 2.5 mM EDTA, a result found to be in good agreement with published solubility experimental data. Speciation calculations showed that TcOEDTA(2-) is the predominant species between pH 4 and 7.5 in presence of 0.171 mM EDTA, while TcO(OH)(2)(0) is predominant in basic solution. These studies show that EDTA has a very strong affinity for complexation with Tc(IV) and can increase the environmental mobility of Tc(IV).
C1 [Boggs, M. A.; Islam, M.; Wall, N. A.] Washington State Univ, Dept Chem, Pullman, WA 99164 USA.
[Dong, W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Wall, NA (reprint author), Washington State Univ, Dept Chem, Pullman, WA 99164 USA.
EM nawall@wsu.edu
RI Boggs, Mark/I-6954-2012; Dong, Wenming/G-3221-2015
OI Dong, Wenming/0000-0003-2074-8887
FU US DOE (Office of the Biological and Environmental Research, Office of
Science) [DE-FG02-08ER64696]; US NRC [NRC3808953]
FX The authors wish to thank Cytec Industries for the opportunity to use
Cyanex 272. This work was supported by the US DOE (Office of the
Biological and Environmental Research, Office of Science) under the
grant DE-FG02-08ER64696 and by the US NRC under the grant NRC3808953.
NR 31
TC 6
Z9 7
U1 3
U2 26
PU OLDENBOURG VERLAG
PI MUNICH
PA LEKTORAT MINT, POSTFACH 80 13 60, D-81613 MUNICH, GERMANY
SN 0033-8230
J9 RADIOCHIM ACTA
JI Radiochim. Acta
PY 2013
VL 101
IS 1
BP 13
EP 18
DI 10.1524/ract.2013.2000
PG 6
WC Chemistry, Inorganic & Nuclear; Nuclear Science & Technology
SC Chemistry; Nuclear Science & Technology
GA 085NE
UT WOS:000314620700003
ER
PT J
AU Devanathan, R
Gao, F
Sundgren, CJ
AF Devanathan, Ram
Gao, Fei
Sundgren, Christina J.
TI Role of cation choice in the radiation tolerance of pyrochlores
SO RSC ADVANCES
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; HEAVY-ION IRRADIATION; STRUCTURAL
MODIFICATIONS; PHASE-TRANSITIONS; OXIDES; DISORDER; DAMAGE;
AMORPHIZATION; ACTINIDES; MIGRATION
AB We have used atomistic computer simulations to study anion diffusion coefficients and the response to swift heavy ion irradiation of Gd2TixZr2-xO7 pyrochlore for x values of 0, 0.5, 1, 1.5 and 2. In Gd2Ti2O7, a thermal energy deposition per unit length of 12 keV nm(-1) results in a cylindrical amorphous track of radius 2 nm in good agreement with experiment. The volume swelling of the track is 4%, which suggests that it is partially amorphous. Gd vacancies and Ti interstitials along with cation exchange play a role in damage accumulation in the titanate. In sharp contrast, Gd2Zr2O7 does not swell and merely transforms from pyrochlore to fluorite under the same conditions. The activation energy barrier for oxygen hopping by the vacancy mechanism in these pyrochlores is 0.26-0.44 eV. The radiation tolerance of gadolinium zirconate pyrochlore is related to the efficient annihilation of cation Frenkel pairs, the low energy cost and negligible volume expansion associated with the resulting cation exchange, and efficient annealing of anion sublattice damage.
C1 [Devanathan, Ram; Gao, Fei; Sundgren, Christina J.] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA.
RP Devanathan, R (reprint author), Pacific NW Natl Lab, Div Phys Sci, MS K2-01, Richland, WA 99352 USA.
EM ram.devanathan@pnnl.gov
RI Devanathan, Ram/C-7247-2008
OI Devanathan, Ram/0000-0001-8125-4237
FU Materials Science and Engineering Division, Office of Basic Energy
Sciences, US Department of Energy (DOE) [DE-AC05-76RL01830]; DOE Summer
Undergraduate Laboratory Internship Program; DOE's Office of Biological
and Environmental Research; Office of Science of the DOE
[DE-AC02-05CH11231]
FX This work was supported by the Materials Science and Engineering
Division, Office of Basic Energy Sciences, US Department of Energy (DOE)
under Contract DE-AC05-76RL01830. Christina J. Sundgren was supported by
the DOE Summer Undergraduate Laboratory Internship Program. This
research was performed using Environmental Molecular Sciences
Laboratory, a national scientific user facility sponsored by DOE's
Office of Biological and Environmental Research and located at Pacific
Northwest National Laboratory. This work used resources of the National
Energy Research Scientific Computing Center, which is supported by the
Office of Science of the DOE under Contract No. DE-AC02-05CH11231.
NR 41
TC 11
Z9 11
U1 6
U2 46
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2046-2069
J9 RSC ADV
JI RSC Adv.
PY 2013
VL 3
IS 9
BP 2901
EP 2909
DI 10.1039/c2ra22745b
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA 083OZ
UT WOS:000314475700008
ER
PT J
AU Thomasson, A
Ibrahim, F
Lefevre, C
Autissier, E
Roulland, F
Meny, C
Leuvrey, C
Choi, S
Jo, W
Cregut, O
Versini, G
Barre, S
Alouani, M
Viart, N
AF Thomasson, Alexandre
Ibrahim, Fatima
Lefevre, Christophe
Autissier, Emmanuel
Roulland, Francois
Meny, Christian
Leuvrey, Cedric
Choi, Sukgeun
Jo, William
Cregut, Olivier
Versini, Gilles
Barre, Sophie
Alouani, Mebarek
Viart, Nathalie
TI Effects of iron concentration and cationic site disorder on the optical
properties of magnetoelectric gallium ferrite thin films
SO RSC ADVANCES
LA English
DT Article
ID SOLID-STATE REACTION; MULTIFERROIC GAFEO3; MAGNETIC-PROPERTIES; GEL
AB Room-temperature dielectric function epsilon = epsilon(1) + i epsilon(2) spectra of magnetoelectric Ga2-xFexO3 (x = 0.9, 1.0, and 1.4) thin films are determined by spectroscopic ellipsometry (SE) as a function of Fe concentration x. The SE data are analysed by a multilayer model with a series of Tauc-Lorentz oscillators. While the threshold energies slightly decrease as x increases, the oscillator strength shows a strong composition-dependence for the major optical structure at similar to 3.5 eV. The experimental data are compared to the epsilon spectra obtained by density functional theory ( DFT) calculations. Even though the overall shape of epsilon spectra is consistent, the experimental data and calculated spectra show a clear discrepancy in the oscillator's strength ratio of the two optical structures at similar to 3.5 and similar to 6.0 eV. The DFT calculations suggest that a significant disordering in the cationic (Ga and Fe) sites in Ga2-xFexO3 is present in thin films, which influences their optical properties. This work demonstrates a successful application of optical characterization for determining the cationic sites occupation in thin films, which in turn improves our understanding of Physics and Chemistry in Ga2-xFexO3 thin films and paves a pathway to the development of new multifunctional devices.
C1 [Thomasson, Alexandre; Ibrahim, Fatima; Lefevre, Christophe; Autissier, Emmanuel; Roulland, Francois; Meny, Christian; Leuvrey, Cedric; Cregut, Olivier; Versini, Gilles; Barre, Sophie; Alouani, Mebarek; Viart, Nathalie] Inst Phys & Chim Mat Strasbourg, UMR CNRS UdS 7504, F-67034 Strasbourg 2, France.
[Choi, Sukgeun] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Jo, William] Ewha Womans Univ, Dept Phys, Seoul 120750, South Korea.
RP Thomasson, A (reprint author), Inst Phys & Chim Mat Strasbourg, UMR CNRS UdS 7504, 23 Rue Loess,BP 43, F-67034 Strasbourg 2, France.
EM Sukgeun.Choi@nrel.gov; wmjo@ewha.ac.kr; viart@unistra.fr
RI Choi, Sukgeun/J-2345-2014;
OI Lefevre, Christophe/0000-0002-2962-3426; Viart,
Nathalie/0000-0002-7851-017X
FU international ANR DFG Chemistry project GALIMEO [2011-INTB-1006-01];
CNRS - PICS program [5733]; HPC resources from GENCI-CINES Grant
[2012-gem1100]; U.S. Department of Energy [DE-AC36-08-GO28308]
FX This work has been carried out in the framework of the French-Korean
International Laboratory "CNRS-EWHA Research Center for Ultrafast Optics
and Nanoelectronics of Functional Nanostructures''. It was done with the
financial support from the international ANR DFG Chemistry project
GALIMEO #2011-INTB-1006-01 and from the CNRS - PICS program 5733. The
calculations were performed using HPC resources from GENCI-CINES Grant
2012-gem1100. The work done at NREL was supported by the U.S. Department
of Energy under Contract no. DE-AC36-08-GO28308. The authors wish to
thank Guillaume Rogez and Jonathan Alaria for their help in preliminary
optical measurements.
NR 33
TC 6
Z9 6
U1 1
U2 39
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2046-2069
J9 RSC ADV
JI RSC Adv.
PY 2013
VL 3
IS 9
BP 3124
EP 3130
DI 10.1039/c2ra22681b
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA 083OZ
UT WOS:000314475700034
ER
PT J
AU Kim, D
Hong, S
Li, D
Roh, HS
Ahn, G
Kim, J
Park, M
Hong, J
Sung, TH
No, K
AF Kim, Dongjin
Hong, Seungbum
Li, Dongjun
Roh, Hee Seok
Ahn, Gun
Kim, Jiyoon
Park, Moonkyu
Hong, Jongin
Sung, Tae-hyun
No, Kwangsoo
TI A spring-type piezoelectric energy harvester
SO RSC ADVANCES
LA English
DT Article
ID VINYLIDENE FLUORIDE; TRIFLUOROETHYLENE COPOLYMER; GENERATING
ELECTRICITY; FILMS; PIEZORESPONSE; CRYSTALLINE; WALKING
AB We developed a three-dimensional spring-type piezoelectric energy harvester using a dip-coating method and multi-directional electrode deposition. The energy harvester consists of a bi-layered structure composed of a surface electrode and a ferroelectric polymer, on a conventional spring which has two roles - the core electrode and the mechanical substrate for the ferroelectric polymer. The energy harvester generated an output voltage of up to 88 mV as a function of cycling compression stress, which leads to a piezoelectric constant of 28.55 pC N-1 for unpoled P(VDF-TrFE) films. Since the spring structure significantly decreases the resonance frequency of the harvester, the spring-type energy harvester can effectively generate electricity using low-frequency vibration energy abundant in the nature.
C1 [Kim, Dongjin; Hong, Seungbum; Li, Dongjun; Ahn, Gun; Kim, Jiyoon; Park, Moonkyu; No, Kwangsoo] Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Taejon 305701, South Korea.
[Kim, Dongjin; Hong, Seungbum] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
[Roh, Hee Seok] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
[Hong, Jongin] Chung Ang Univ, Dept Chem, Seoul 156756, South Korea.
[Sung, Tae-hyun] Hanyang Univ, Dept Elect Engn, Seoul 133791, South Korea.
RP Kim, D (reprint author), Korea Adv Inst Sci & Technol, Dept Mat Sci & Engn, Taejon 305701, South Korea.
EM seungbum@kaist.ac.kr; ksno@kaist.ac.kr
RI Kim, Dongjin/B-5624-2012; Hong, Jongin/B-4504-2009; No,
Kwangsoo/C-1983-2011; Hong, Seungbum/B-7708-2009
OI Hong, Jongin/0000-0002-2891-5785; Hong, Seungbum/0000-0002-2667-1983
FU Mid-career Researcher Program through the National Research Foundation
of Korea (NRF) [2010-0015063]; Conversion Research Center Program
through the National Research Foundation of Korea (NRF) [2011K000674];
Ministry of Education, Science and Technology (MEST); New & Renewable
Energy of the Korea Institute of Energy Technology Evaluation and
Planning (KETEP) grant [20103020060010]; Ministry of Knowledge Economy,
Korea; UChicago Argonne; U.S. DOE Office of Science Laboratory
[DE-AC02-06CH11357]
FX This research was supported by the Mid-career Researcher Program (No.
2010-0015063) and Conversion Research Center Program (No. 2011K000674)
through the National Research Foundation of Korea (NRF) funded by the
Ministry of Education, Science and Technology (MEST) and the New &
Renewable Energy of the Korea Institute of Energy Technology Evaluation
and Planning (KETEP) grant (No. 20103020060010) funded by the Ministry
of Knowledge Economy, Korea. Work at Argonne National Laboratory (S. H.
and D. K., data analysis and writing of manuscript) was supported by
UChicago Argonne, a U.S. DOE Office of Science Laboratory, operated
under Contract No. DE-AC02-06CH11357. J. H. acknowledges the Chung-Ang
University Research Grants in 2011.
NR 29
TC 15
Z9 15
U1 0
U2 40
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2046-2069
J9 RSC ADV
JI RSC Adv.
PY 2013
VL 3
IS 10
BP 3194
EP 3198
DI 10.1039/c2ra22554a
PG 5
WC Chemistry, Multidisciplinary
SC Chemistry
GA 086QR
UT WOS:000314701800005
ER
PT J
AU Oikawa, A
Lund, CH
Sakuragi, Y
Scheller, HV
AF Oikawa, Ai
Lund, Christian Have
Sakuragi, Yumiko
Scheller, Henrik V.
TI Golgi-localized enzyme complexes for plant cell wall biosynthesis
SO TRENDS IN PLANT SCIENCE
LA English
DT Review
ID PROTEIN-PROTEIN INTERACTIONS; GLYCOSYLTRANSFERASE FAMILY 8; IN-VIVO;
ARABIDOPSIS; XYLAN; IDENTIFICATION; XYLOGLUCAN; DOMAIN;
ALPHA-2,6-SIALYLTRANSFERASE; EVOLUTION
AB The plant cell wall mostly comprises complex glycans, which are synthesized by numerous enzymes located in the Golgi apparatus and plasma membrane. Protein protein interactions have been shown to constitute an important organizing principle for glycan biosynthetic enzymes in mammals and yeast Recent genetic and biochemical data also indicate that such interactions could be common in plant cell wall biosynthesis. In this review, we examine the new findings in protein protein interactions among plant cell wall biosynthetic enzymes and discuss the possibilities for enzyme complexes in the Golgi apparatus. These new insights in the field may contribute to novel strategies for molecular engineering of the cell wall.
C1 [Oikawa, Ai; Scheller, Henrik V.] Joint BioEnergy Inst, Feedstocks Div, Emeryville, CA 94608 USA.
[Oikawa, Ai; Scheller, Henrik V.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[Lund, Christian Have; Sakuragi, Yumiko] Univ Copenhagen, Dept Plant Biol & Biotechnol, DK-1871 Frederiksberg, Denmark.
[Lund, Christian Have; Sakuragi, Yumiko] Villum Kann Rasmussen Res Ctr Proact Plants, DK-1871 Frederiksberg, Denmark.
[Scheller, Henrik V.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.
RP Sakuragi, Y (reprint author), Univ Copenhagen, Dept Plant Biol & Biotechnol, DK-1871 Frederiksberg, Denmark.
EM ysa@life.ku.dk; hscheller@lbl.gov
RI Sakuragi, Yumiko/E-9707-2012; Scheller, Henrik/A-8106-2008
OI Sakuragi, Yumiko/0000-0002-9405-5197; Scheller,
Henrik/0000-0002-6702-3560
FU US Department of Energy, Office of Science, Office of Biological and
Environmental Research [AC02-05CH11231]; Lawrence Berkeley National
Laboratory; Villum-Kann Rasmussen grant; Danish National Advanced
Technology Foundation for the platform Biomass for the 21st Century [j.
001-2011-4]; European Union [256808]
FX This work was funded by the US Department of Energy, Office of Science,
Office of Biological and Environmental Research, through contract
DE-AC02-05CH11231 with Lawrence Berkeley National Laboratory, by the
Villum-Kann Rasmussen grant to the Pro-Active Plant Centre, by the
Danish National Advanced Technology Foundation for the platform Biomass
for the 21st Century (j. 001-2011-4), and by the European Union 7th
Framework Programme (grant # 256808).
NR 54
TC 30
Z9 30
U1 7
U2 73
PU ELSEVIER SCIENCE LONDON
PI LONDON
PA 84 THEOBALDS RD, LONDON WC1X 8RR, ENGLAND
SN 1360-1385
J9 TRENDS PLANT SCI
JI Trends Plant Sci.
PD JAN
PY 2013
VL 18
IS 1
BP 49
EP 58
DI 10.1016/j.tplants.2012.07.002
PG 10
WC Plant Sciences
SC Plant Sciences
GA 077BF
UT WOS:000314002200007
PM 22925628
ER
PT J
AU Shvartsburg, AA
Smith, RD
AF Shvartsburg, Alexandre A.
Smith, Richard D.
TI High-Resolution Differential Ion Mobility Spectrometry of a Protein
SO ANALYTICAL CHEMISTRY
LA English
DT Article
ID GAS-PHASE SEPARATIONS; UBIQUITIN CONFORMERS; MASS SPECTROMETRY;
CROSS-SECTIONS; FIELD; ANALYZERS; CONFORMATIONS; TEMPERATURE; DISTORTION
AB Use of elevated electric fields and helium-rich gases has recently enabled differential ion mobility spectrometry (IMS) with a resolving power up to R 300. Here we applied that technique to a protein (ubiquitin), achieving R up to 80 and separating previously unresolved conformers. While still limited by conformational multiplicity, this resolution is some 4 times greater than that previously reported using either conventional (drift-tube or traveling-wave) or differential IMS. The capability for fine resolution of protein conformers may open new avenues for proteoform separations in top-down and intact-protein proteomics.
C1 [Shvartsburg, Alexandre A.; Smith, Richard D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
RP Shvartsburg, AA (reprint author), Pacific NW Natl Lab, Div Biol Sci, POB 999, Richland, WA 99352 USA.
EM alexandre.shvartsburg@pnnl.gov
RI Smith, Richard/J-3664-2012
OI Smith, Richard/0000-0002-2381-2349
FU NIH NIGMS [8 P41 GM103493-10]; U.S. Department of Energy Office of
Biological and Environmental Research
FX We thank Dr. Keqi Tang and Ron Moore for experimental help and Prof.
David Clemmer for insightful discussions. This work was supported by NIH
NIGMS (Grant 8 P41 GM103493-10) and the U.S. Department of Energy Office
of Biological and Environmental Research and carried out in the
Environmental Molecular Sciences Laboratory, a DOE national scientific
user facility at PNNL.
NR 34
TC 15
Z9 16
U1 2
U2 72
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0003-2700
EI 1520-6882
J9 ANAL CHEM
JI Anal. Chem.
PD JAN 1
PY 2013
VL 85
IS 1
BP 10
EP 13
DI 10.1021/ac3029129
PG 4
WC Chemistry, Analytical
SC Chemistry
GA 065NZ
UT WOS:000313156500003
PM 23244633
ER
PT J
AU McClintock, CS
Hettich, RL
AF McClintock, Carlee S.
Hettich, Robert L.
TI Experimental Approach to Controllably Vary Protein Oxidation While
Minimizing Electrode Adsorption for Boron-Doped Diamond Electrochemical
Surface Mapping Applications
SO ANALYTICAL CHEMISTRY
LA English
DT Article
ID INDUCED CONFORMATIONAL-CHANGES; MASS-SPECTROMETRY; CIRCULAR-DICHROISM;
HYDROXYL RADICALS; CYSTEINE; REAGENT
AB Oxidative protein surface mapping has become a powerful approach for measuring the solvent accessibility of folded protein structures. A variety of techniques exist for generating the key reagent (i.e., hydroxyl radicals) for these measurements; however, these approaches range significantly in their complexity and expense of operation. This research expands upon earlier work to enhance the controllability of boron-doped diamond (BDD) electrochemistry as an easily accessible tool for producing hydroxyl radicals in order to oxidize a range of intact proteins. Efforts to modulate the oxidation level while minimizing the adsorption of protein to the electrode involved the use of relatively high flow rates to reduce protein residence time inside the electrochemical flow chamber. Additionally, a different cell activation approach using variable voltage to supply a controlled current allowed us to precisely tune the extent of oxidation in a protein-dependent manner. In order to gain perspective on the level of protein adsorption onto the electrode surface, studies were conducted to monitor protein concentration during electrolysis and gauge changes in the electrode surface between cell activation events. This report demonstrates the successful use of BDD electrochemistry for greater precision in generating a target number of oxidation events upon intact proteins.
C1 [McClintock, Carlee S.; Hettich, Robert L.] Univ Tennessee, Oak Ridge Natl Lab, Grad Sch Genome Sci & Technol, Oak Ridge, TN 37830 USA.
[Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Hettich, RL (reprint author), Univ Tennessee, Oak Ridge Natl Lab, Grad Sch Genome Sci & Technol, 1060 Commerce Pk, Oak Ridge, TN 37830 USA.
EM hettichrl@ornl.gov
RI Hettich, Robert/N-1458-2016
OI Hettich, Robert/0000-0001-7708-786X
FU UTK-ORNL Graduate School of Genome Science and Technology; National
Institutes of Health General Medicine Section [R0I-GM070754]
FX The authors extend thanks to Dr. Vilmos Kertesz for providing
electrochemical expertise. C.M. acknowledges financial support from the
UTK-ORNL Graduate School of Genome Science and Technology. This research
was supported by the National Institutes of Health General Medicine
Section under Grant R0I-GM070754. Oak Ridge National Laboratory is
managed by University of Tennessee Battelle LLC for the Department of
Energy.
NR 28
TC 5
Z9 5
U1 0
U2 25
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0003-2700
J9 ANAL CHEM
JI Anal. Chem.
PD JAN 1
PY 2013
VL 85
IS 1
BP 213
EP 219
DI 10.1021/ac302418t
PG 7
WC Chemistry, Analytical
SC Chemistry
GA 065NZ
UT WOS:000313156500032
PM 23210708
ER
PT J
AU Ewing, RG
Atkinson, DA
Clowers, BH
AF Ewing, Robert G.
Atkinson, David A.
Clowers, Brian H.
TI Direct Real-Time Detection of RDX Vapors Under Ambient Conditions
SO ANALYTICAL CHEMISTRY
LA English
DT Article
ID REACTION-MASS-SPECTROMETRY; ION MOBILITY SPECTROMETRY; VOLATILE
ORGANIC-COMPOUNDS; EXPLOSIVES DETECTION; CHEMICAL SENSORS; PTR-MS;
POLYMERS; AIR
AB The results in this manuscript represent a demonstration of RDX vapor detection in real time at ambient temperature without sample preconcentration. The detection of vapors from the low volatility explosive compound RDX was achieved through selective atmospheric pressure chemical ionization using nitrate reactant ions (NO3-) and NO3-center dot HNO3 adducts generated in an electrical discharge source. The RDX vapors were ionized in a reaction region, which provided a variable (up to several seconds) reaction time. The reaction times were controlled either by flow in an atmospheric flow tube (AFT) or by an electric field in an atmospheric drift tube (ADT). Both AFT and ADT were interfaced to a quadrupole mass spectrometer for ion detection and identification. Recorded signals were observed for RDX concentrations below 25 ppq using selected ion monitoring (SIM) of the RDX-nitrate adduct at m/z 284.
C1 [Ewing, Robert G.; Atkinson, David A.; Clowers, Brian H.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Ewing, RG (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99352 USA.
EM robert.ewing@pnnl.gov
FU Laboratory Directed Research and Development funding at the Pacific
Northwest National Laboratory
FX This work was funded in part by Laboratory Directed Research and
Development funding at the Pacific Northwest National Laboratory. The
Pacific Northwest National Laboratory is a multiprogram national
laboratory operated for the U.S. Department of Energy by Battelle
Memorial Institute.
NR 44
TC 19
Z9 19
U1 3
U2 87
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0003-2700
J9 ANAL CHEM
JI Anal. Chem.
PD JAN 1
PY 2013
VL 85
IS 1
BP 389
EP 397
DI 10.1021/ac302828g
PG 9
WC Chemistry, Analytical
SC Chemistry
GA 065NZ
UT WOS:000313156500058
PM 23215531
ER
PT J
AU Kumar, R
Klug, DD
Ratcliffe, CI
Tulk, CA
Ripmeester, JA
AF Kumar, Rajnish
Klug, Dennis D.
Ratcliffe, Christopher I.
Tulk, Christopher A.
Ripmeester, John A.
TI Low-Pressure Synthesis and Characterization of Hydrogen-Filled Ice Ic
SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
LA English
DT Article
DE clathrates; cubic ice; hydrates; hydrogen
ID AMORPHOUS SOLID WATER; CLATHRATE HYDRATE; NEUTRON-DIFFRACTION; HIGH
RESOLUTION; LIQUID; H-2; POLYMORPHS; SPECTRA; NMR; H2
C1 [Klug, Dennis D.; Ratcliffe, Christopher I.; Ripmeester, John A.] Natl Res Council Canada, Ottawa, ON K1A 0R6, Canada.
[Kumar, Rajnish] CSIR Natl Chem Lab, Chem Engn & Proc Dev Div, Pune 411008, Maharashtra, India.
[Tulk, Christopher A.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
RP Ripmeester, JA (reprint author), Natl Res Council Canada, 100 Sussex Dr, Ottawa, ON K1A 0R6, Canada.
EM john.ripmeester@nrc-cnrc.gc.ca
RI Kumar, Rajnish/C-9749-2013; Tulk, Chris/R-6088-2016
OI Kumar, Rajnish/0000-0002-7749-3515; Tulk, Chris/0000-0003-3400-3878
FU Scientific User Facilities Division, Office of Basic Energy Sciences,
U.S. Department of Energy
FX A part of this research at ORNL's Spallation Neutron Source was
sponsored by the Scientific User Facilities Division, Office of Basic
Energy Sciences, U.S. Department of Energy. The authors also thank G.
McLaurin and S. Lang for technical assistance.
NR 28
TC 3
Z9 3
U1 0
U2 48
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1433-7851
J9 ANGEW CHEM INT EDIT
JI Angew. Chem.-Int. Edit.
PY 2013
VL 52
IS 5
BP 1531
EP 1534
DI 10.1002/anie.201208367
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA 075UV
UT WOS:000313913300036
PM 23280637
ER
PT J
AU Kerfeld, CA
AF Kerfeld, Cheryl A.
TI Introduction: Sequences and consequences
SO BIOCHEMISTRY AND MOLECULAR BIOLOGY EDUCATION
LA English
DT Review
DE Active learning; computational biology; computers in research and
teaching; curriculum design development and implementation; genomics
proteomics bioinformatics; inquiry based teaching
C1 [Kerfeld, Cheryl A.] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA.
[Kerfeld, Cheryl A.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.
[Kerfeld, Cheryl A.] Univ Calif Berkeley, Synthet Biol Inst, Berkeley, CA 94720 USA.
RP Kerfeld, CA (reprint author), Joint Genome Inst, Dept Energy, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA.
EM ckerfeld@berkeley.edu
FU U.S. Department of Energy [DE-AC02-05CH11231]; NSF [MCB0851094,
EF1105897]
FX This work is supported by U.S. Department of Energy Under Contract No.
DE-AC02-05CH11231 and by NSF (MCB0851094 and EF1105897).
NR 6
TC 2
Z9 2
U1 2
U2 17
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1470-8175
J9 BIOCHEM MOL BIOL EDU
JI Biochem. Mol. Biol. Educ.
PD JAN-FEB
PY 2013
VL 41
IS 1
BP 12
EP 15
DI 10.1002/bmb.20660
PG 4
WC Biochemistry & Molecular Biology; Education, Scientific Disciplines
SC Biochemistry & Molecular Biology; Education & Educational Research
GA 079KP
UT WOS:000314169300004
PM 23382121
ER
PT J
AU Goh, CS
Junginger, M
Cocchi, M
Marchal, D
Thran, D
Hennig, C
Heinimo, J
Nikolaisen, L
Schouwenberg, PP
Bradley, D
Hess, R
Jacobson, J
Ovard, L
Deutmeyer, M
AF Goh, Chun Sheng
Junginger, Martin
Cocchi, Maurizio
Marchal, Didier
Thraen, Daniela
Hennig, Christiane
Heinimo, Jussi
Nikolaisen, Lars
Schouwenberg, Peter-Paul
Bradley, Douglas
Hess, Richard
Jacobson, Jacob
Ovard, Leslie
Deutmeyer, Michael
TI Wood pellet market and trade: a global perspective
SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR
LA English
DT Article
DE wood pellet; trade; global perspective; market
ID BIOENERGY
AB This perspective provides an overview of wood pellet markets in a number of countries of high significance, together with an inventory of market factors and relevant past or existing policies. In 2010, the estimated global wood pellet production and consumption were close to 14.3 Mt (million metric tonnes) and 13.5 Mt, respectively, while the global installed production capacity had reached over 28 Mt. Two types of pellets are mainly traded (i) for residential heating and (ii) for large-scale district heating or co-firing installations. The EU was the primary market, responsible for nearly 61% and 85% of global production and consumption, respectively in 2010. EU markets were divided according to end use: (i) residential and district heating, (ii) power plants driven market, (iii) mixed market, and (iv) export-driven countries. North America basically serves as an exporter, but also with significant domestic consumption in USA. East Asia is predicted to become the second-largest consumer after the EU in the near future. The development perspective in Latin America remains unclear. Five factors that determine the market characteristics are: (i) the existence of coal-based power plants, (ii) the development of heating systems, (iii) feedstock availability, (iv) interactions with wood industry, and (v) logistics factor. Furthermore, intervention policies play a pivotal role in market development. The perspective of wood pellets industry was also analyzed from four major aspects: (i) supply potential, (ii) logistics issues, (iii) sustainability considerations, and (iv) technology development. (C) 2013 Society of Chemical Industry and John Wiley & Sons, Ltd
C1 [Goh, Chun Sheng] Univ Utrecht, Fac Geosci, Dept Innovat Environm & Energy Sci, Copernicus Inst, NL-3584 CD Utrecht, Netherlands.
[Cocchi, Maurizio] ETA Florence Renewable Energies, Florence, Italy.
[Marchal, Didier] Walloon Agr Res Ctr, Dept Agr Engn, Gembloux, Belgium.
[Thraen, Daniela] Helmholtz Zentrum Umweltforsch GmbH UFZ, Leipzig, Germany.
[Hennig, Christiane] Deutsch Biomasseforschungszentrum gGmbH DBFZ, Leipzig, Germany.
[Heinimo, Jussi] Lappeenranta Univ Technol, Varkaus, Finland.
[Nikolaisen, Lars] Danish Technol Inst, Dept Renewable Energy & Transport, Aarhus, Denmark.
[Schouwenberg, Peter-Paul] RWE Essent, sHertogenbosch, Netherlands.
[Bradley, Douglas] Climate Change Solut, Ottawa, ON, Canada.
[Hess, Richard] Idaho Natl Lab, Energy Syst & Technol Div, Biofuels & Renewable Energy Technol Dept, Idaho Falls, ID 83415 USA.
[Deutmeyer, Michael] Green Carbon Grp, Hamburg, Germany.
RP Goh, CS (reprint author), Univ Utrecht, Fac Geosci, Dept Innovat Environm & Energy Sci, Copernicus Inst, Budapestlaan 6, NL-3584 CD Utrecht, Netherlands.
EM c.s.goh@uu.nl
RI Goh, Chun Sheng/K-3364-2012; Junginger, Martin/A-2687-2009;
OI Junginger, Martin/0000-0002-5010-2051; Goh, Chun
Sheng/0000-0003-1209-6591; Ovard, Leslie/0000-0002-9021-8286
NR 22
TC 48
Z9 48
U1 5
U2 46
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1932-104X
J9 BIOFUEL BIOPROD BIOR
JI Biofuels Bioprod. Biorefining
PD JAN-FEB
PY 2013
VL 7
IS 1
BP 24
EP 42
DI 10.1002/bbb.1366
PG 19
WC Biotechnology & Applied Microbiology; Energy & Fuels
SC Biotechnology & Applied Microbiology; Energy & Fuels
GA 074BE
UT WOS:000313786100006
ER
PT J
AU English, A
Tyner, WE
Sesmero, J
Owens, P
Muth, DJ
AF English, Alicia
Tyner, Wallace E.
Sesmero, Juan
Owens, Phillip
Muth, David J., Jr.
TI Environmental tradeoffs of stover removal and erosion in Indiana
SO BIOFUELS BIOPRODUCTS & BIOREFINING-BIOFPR
LA English
DT Article
DE production; environment; biomass; erosion
ID SOIL ORGANIC-MATTER; CORN STOVER; CONSERVATION TILLAGE; BIOMASS; CARBON
AB When considering the market for biomass from corn stover resources, the consequences of soil erosion and soil quality issues are important considerations. Removal of stover can be beneficial in some areas, especially when coordinated with other conservation practices, such as vegetative barrier strips and cover crops. However, benefits are highly dependent on several factors, namely if farmers see costs and benefits associated with erosion and the tradeoffs with the removal of biomass. Although typically considered an internal cost, the implication is important to policy and contracting for biomass. This paper uses results from an integrated RUSLE2/WEPS model to incorporate six different regime choices, covering management, harvest, and conservation, into a simple profit maximization model to show these tradeoffs explicitly. The results of this work show how different costs for erosion, biomass, and conservation management will affect behavior. If the private costs of erosion are low and no conservation requirement exists, biomass removal will significantly increase erosion, but only in some areas. Alternatively, when erosion prices are high, farmers will parallel socially optimal levels of erosion, and conservation management practices can be incentivized through access to a market for stover. (C) 2013 Society of Chemical Industry and John Wiley & Sons, Ltd
C1 [English, Alicia; Sesmero, Juan; Owens, Phillip] Purdue Univ, Dept Agr Econ, W Lafayette, IN 47907 USA.
[Owens, Phillip] Purdue Univ, Dept Agron, W Lafayette, IN 47907 USA.
[Muth, David J., Jr.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP English, A (reprint author), Purdue Univ, Dept Agr Econ, Krannert 613, W Lafayette, IN 47907 USA.
EM english2@purdue.edu
NR 36
TC 5
Z9 5
U1 3
U2 20
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1932-104X
J9 BIOFUEL BIOPROD BIOR
JI Biofuels Bioprod. Biorefining
PD JAN-FEB
PY 2013
VL 7
IS 1
BP 78
EP 88
DI 10.1002/bbb.1375
PG 11
WC Biotechnology & Applied Microbiology; Energy & Fuels
SC Biotechnology & Applied Microbiology; Energy & Fuels
GA 074BE
UT WOS:000313786100010
ER
PT J
AU Sperling, M
Piontek, J
Gerdts, G
Wichels, A
Schunck, H
Roy, AS
La Roche, J
Gilbert, J
Nissimov, JI
Bittner, L
Romac, S
Riebesell, U
Engel, A
AF Sperling, M.
Piontek, J.
Gerdts, G.
Wichels, A.
Schunck, H.
Roy, A. -S.
La Roche, J.
Gilbert, J.
Nissimov, J. I.
Bittner, L.
Romac, S.
Riebesell, U.
Engel, A.
TI Effect of elevated CO2 on the dynamics of particle-attached and
free-living bacterioplankton communities in an Arctic fjord
SO BIOGEOSCIENCES
LA English
DT Article
ID INTERGENIC SPACER ANALYSIS; DIFFERENT PCO(2) LEVELS; PHYTOPLANKTON
BLOOM; HETEROTROPHIC BACTERIA; OCEAN ACIDIFICATION; ANTAGONISTIC
INTERACTIONS; ENZYME-ACTIVITIES; MESOCOSM; CARBON; BIODIVERSITY
AB In the frame of the European Project on Ocean Acidification (EPOCA), the response of an Arctic pelagic community (<3 mm) to a gradient of seawater pCO(2) was investigated. For this purpose 9 large-scale in situ mesocosms were deployed in Kongsfjorden, Svalbard (78 degrees 56.2' N, 11 degrees 53.6' E), in 2010. The present study investigates effects on the communities of particle-attached (PA; >3 mu m) and free-living (FL; <3 mu m > 0.2 mu m) bacteria by Automated Ribosomal Intergenic Spacer Analysis (ARISA) in 6 of the mesocosms, ranging from 185 to 1050 mu atm initial pCO(2), and the surrounding fjord. ARISA was able to resolve, on average, 27 bacterial band classes per sample and allowed for a detailed investigation of the explicit richness and diversity. Both, the PA and the FL bacterioplankton community exhibited a strong temporal development, which was driven mainly by temperature and phytoplankton development. In response to the breakdown of a picophytoplankton bloom, numbers of ARISA band classes in the PA community were reduced at low and medium CO2 (similar to 185-685 mu atm) by about 25 %, while they were more or less stable at high CO2 (similar to 820-1050 mu atm). We hypothesise that enhanced viral lysis and enhanced availability of organic substrates at high CO2 resulted in a more diverse PA bacterial community in the post-bloom phase. Despite lower cell numbers and extracellular enzyme activities in the post-bloom phase, bacterial protein production was enhanced in high CO2 mesocosms, suggesting a positive effect of community richness on this function and on carbon cycling by bacteria.
C1 [Sperling, M.; Piontek, J.; Engel, A.] Alfred Wegener Inst Polar & Marine Res, D-27570 Bremerhaven, Germany.
[Sperling, M.; Gerdts, G.; Wichels, A.] Alfred Wegener Inst, D-27498 Helgoland, Germany.
[Sperling, M.; Piontek, J.; Schunck, H.; Roy, A. -S.; La Roche, J.; Riebesell, U.; Engel, A.] GEOMAR Helmholtz Ctr Ocean Res Kiel, D-24105 Kiel, Germany.
[Gilbert, J.; Nissimov, J. I.] Plymouth Marine Lab, Plymouth PL1 3DH, Devon, England.
[Gilbert, J.] Argonne Natl Lab, Argonne, IL 60439 USA.
[Bittner, L.; Romac, S.] CNRS, UMR7144, Roscoff, France.
[Bittner, L.; Romac, S.] Univ Paris 06, Stn Biol Roscoff, Roscoff, France.
RP Sperling, M (reprint author), Alfred Wegener Inst Polar & Marine Res, Handelshafen 12, D-27570 Bremerhaven, Germany.
EM martin.sperling@awi.de
RI LaRoche, Julie/A-1109-2010;
OI , Anja/0000-0002-1042-1955
FU European Community [211384]; EU EraNet BiodivErsA program BioMarKs;
Helmholtz Graduate School for Polar and Marine Research (POLMAR)
FX This work is a contribution to the "European Project on Ocean
Acidification" (EPOCA), which received funding from the European
Community's Seventh Framework Programme (FP7/2007-2013) under grant
agreement no. 211384. This work was also partly funded by the EU EraNet
BiodivErsA program BioMarKs (SR and LB). We gratefully acknowledge the
logistical support of Greenpeace International for its assistance with
the transport of the mesocosm facility from Kiel to Ny-Alesund and back
to Kiel. We also thank the captains and crews of M/V Esperanza of
Greenpeace and R/V Viking Explorer of the University Centre in Svalbard
(UNIS) for assistance during mesocosm transport and during deployment
and recovery in Kongsfjorden. We thank the staff of the French-German
Arctic Research Base (AWIPEV) at Ny-Alesund, in particular Marcus
Schumacher, for on-site logistical support. We thank Tina Baustian for
help with DNA extraction. Two anonymous referees are thanked for
improvement of the manuscript. Mesoaqua supported the field trip of J.
I. N. on grant METAEPOCA. Financial support for the work of M. S. was
provided through a stipend and a travel grant by the Helmholtz Graduate
School for Polar and Marine Research (POLMAR).
NR 56
TC 14
Z9 14
U1 0
U2 67
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1726-4170
J9 BIOGEOSCIENCES
JI Biogeosciences
PY 2013
VL 10
IS 1
BP 181
EP 191
DI 10.5194/bg-10-181-2013
PG 11
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA 079ME
UT WOS:000314173700012
ER
PT J
AU Hudiburg, TW
Law, BE
Thornton, PE
AF Hudiburg, T. W.
Law, B. E.
Thornton, P. E.
TI Evaluation and improvement of the Community Land Model (CLM4) in Oregon
forests
SO BIOGEOSCIENCES
LA English
DT Article
ID OLD-GROWTH FORESTS; CARBON STORAGE; UNITED-STATES; BIOMASS; PATTERNS;
FLUXES; STOCKS
AB Ecosystem process models are important tools for determining the interactive effects of global change and disturbance on forest carbon dynamics. Here we evaluated and improved terrestrial carbon cycling simulated by the Community Land Model (CLM4), the land model portion of the Community Earth System Model (CESM1.0.4). Our analysis was conducted primarily in Oregon forests using FLUXNET and forest inventory data for the period 2001-2006. We go beyond prior modeling studies in the region by incorporating regional variation in physiological parameters from > 100 independent field sites in the region. We also compare spatial patterns of simulated forest carbon stocks and net primary production (NPP) at 15 km resolution using data collected from federal forest inventory plots (FIA) from > 3000 plots in the study region. Finally, we evaluate simulated gross primary production (GPP) with FLUXNET eddy covariance tower data at wet and dry sites in the region. We improved model estimates by making modifications to CLM4 to allow physiological parameters (e. g., foliage carbon to nitrogen ratios and specific leaf area), mortality rate, biological nitrogen fixation, and wood allocation to vary spatially by plant functional type (PFT) within an ecoregion based on field plot data in the region. Prior to modifications, default parameters resulted in underestimation of stem biomass in all forested ecoregions except the Blue Mountains and annual NPP was both over-and underestimated. After modifications, model estimates of mean NPP fell within the observed range of uncertainty in all ecoregions (two-sided P value = 0.8), and the underestimation of stem biomass was reduced. This was an improvement from the default configuration by 50% for stem biomass and 30% for NPP. At the tower sites, modeled monthly GPP fell within the observed range of uncertainty at both sites for the majority of the year, however summer GPP was underestimated at the Metolius semi-arid pine site and spring GPP was overestimated at the Campbell River mesic Douglas-fir site, indicating GPP may be an area for further improvement. The low bias in summer maximum GPP at the semi-arid site could be due to seasonal response of V-cmax to temperature and precipitation while overestimated spring values at the mesic site could be due to response of V-cmax to temperature and day length.
C1 [Hudiburg, T. W.] Univ Illinois, Dept Plant Biol, Urbana, IL 61801 USA.
[Law, B. E.] Oregon State Univ, Dept Forest Ecosyst & Soc, Corvallis, OR 97331 USA.
[Thornton, P. E.] Oak Ridge Natl Lab, Climate & Ecosyst Proc Environm Sci Div, Oak Ridge, TN 37831 USA.
RP Hudiburg, TW (reprint author), Univ Illinois, Dept Plant Biol, 1206 W Gregory Dr, Urbana, IL 61801 USA.
EM hudiburg@illinois.edu; bev.law@oregonstate.edu; thorntonpe@ornl.gov
RI Thornton, Peter/B-9145-2012; Law, Beverly/G-3882-2010
OI Thornton, Peter/0000-0002-4759-5158; Law, Beverly/0000-0002-1605-1203
FU US Department of Energy; Oak Ridge Associated Universities;
Environmental Research Terrestrial Carbon Program [DE-FG02-04ER64361]
FX This research was performed under an appointment to the Global Change
Education Program administered by the Oak Ridge Institute for Science
and Education, under contract between the US Department of Energy and
Oak Ridge Associated Universities and the Environmental Research
Terrestrial Carbon Program (Award # DE-FG02-04ER64361). We would like to
thank J. Martin for data contribution, the FLUXNET database, and A.
Black for use of the Campbell River site data.
NR 44
TC 19
Z9 21
U1 1
U2 51
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1726-4170
J9 BIOGEOSCIENCES
JI Biogeosciences
PY 2013
VL 10
IS 1
BP 453
EP 470
DI 10.5194/bg-10-453-2013
PG 18
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA 079ME
UT WOS:000314173700029
ER
PT J
AU Roy, AS
Gibbons, SM
Schunck, H
Owens, S
Caporaso, JG
Sperling, M
Nissimov, JI
Romac, S
Bittner, L
Muhling, M
Riebesell, U
LaRoche, J
Gilbert, JA
AF Roy, A. -S.
Gibbons, S. M.
Schunck, H.
Owens, S.
Caporaso, J. G.
Sperling, M.
Nissimov, J. I.
Romac, S.
Bittner, L.
Muehling, M.
Riebesell, U.
LaRoche, J.
Gilbert, J. A.
TI Ocean acidification shows negligible impacts on high-latitude bacterial
community structure in coastal pelagic mesocosms
SO BIOGEOSCIENCES
LA English
DT Article
ID DIFFERENT PCO(2) LEVELS; METHYLOTENERA-MOBILIS; MICROBIAL COMMUNITIES;
N-2 FIXATION; PHYTOPLANKTON; DYNAMICS; BACTERIOPLANKTON; DIVERSITY;
BIOSPHERE; TAXONOMY
AB The impact of ocean acidification and carbonation on microbial community structure was assessed during a large-scale in situ costal pelagic mesocosm study, included as part of the EPOCA 2010 Arctic campaign. The mesocosm experiment included ambient conditions (fjord) and nine mesocosms with pCO(2) levels ranging from similar to 145 to similar to 1420 mu atm. Samples for the present study were collected at ten time points (t-1, t1, t5, t7, t12, t14, t18, t22, t26 to t28) in seven treatments (ambient fjord (similar to 145), 2x similar to 185, similar to 270, similar to 685, similar to 820, similar to 1050 mu atm) and were analysed for "small" and "large" size fraction microbial community composition using 16S rRNA (ribosomal ribonucleic acid) amplicon sequencing. This high-throughput sequencing analysis produced similar to 20 000 000 16S rRNA V4 reads, which comprised 7000OTUs. The main variables structuring these communities were sample origins (fjord or mesocosms) and the community size fraction (small or large size fraction). The community was significantly different between the unenclosed fjord water and enclosed mesocosms (both control and elevated CO2 treatments) after nutrients were added to the mesocosms, suggesting that the addition of nutrients is the primary driver of the change in mesocosm community structure. The relative importance of each structuring variable depended greatly on the time at which the community was sampled in relation to the phytoplankton bloom. The sampling strategy of separating the small and large size fraction was the second most important factor for community structure. When the small and large size fraction bacteria were analysed separately at different time points, the only taxon pCO(2) was found to significantly affect were the Gammaproteobacteria after nutrient addition. Finally, pCO(2) treatment was found to be significantly correlated (non-linear) with 15 rare taxa, most of which increased in abundance with higher CO2.
C1 [Roy, A. -S.; Schunck, H.; Sperling, M.; Riebesell, U.; LaRoche, J.] GEOMAR Helmholtz Ctr Ocean Res Kiel, D-24105 Kiel, Germany.
[Gibbons, S. M.; Owens, S.; Caporaso, J. G.; Gilbert, J. A.] Argonne Natl Lab, Inst Genom & Syst Biol, Argonne, IL 60439 USA.
[Gibbons, S. M.] Univ Chicago, Grad Program Biophys Sci, Chicago, IL 60637 USA.
[Caporaso, J. G.] Univ Arizona, Dept Comp Sci, Flagstaff, AZ 86001 USA.
[Nissimov, J. I.] Plymouth Marine Lab, Plymouth PL1 3DH, Devon, England.
[Romac, S.; Bittner, L.] Univ Paris 06, CNRS, Paris 6 UMR7144, F-29682 Roscoff, France.
[Gilbert, J. A.] Univ Chicago, Dept Ecol & Evolut, Chicago, IL 60637 USA.
[Owens, S.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA.
[Sperling, M.] Alfred Wegener Inst Polar & Marine Res, D-27570 Bremerhaven, Germany.
[Muehling, M.] TU Bergakad Freiberg, Inst Biol Sci, D-09599 Freiberg, Germany.
RP Roy, AS (reprint author), GEOMAR Helmholtz Ctr Ocean Res Kiel, Dusternbrooker Weg 20, D-24105 Kiel, Germany.
EM sroy@geomar.de
RI LaRoche, Julie/A-1109-2010
FU European Community's Seventh Framework Programme [211384]; NIH
[5T-32EB-009412]
FX This work is a contribution to the "European Project on Ocean
Acidification" (EPOCA), which received funding from the European
Community's Seventh Framework Programme (FP7/2007-2013) under grant
agreement no. 211384. We gratefully acknowledge the logistical support
of Greenpeace International for its assistance with the transport of the
mesocosm facility from Kiel to Ny-A lesund and back to Kiel. We also
thank the captains and crews of M/V ESPERANZA of Greenpeace and R/V
Viking Explorer of the University Centre in Svalbard (UNIS) for
assistance during mesocosm transport and during deployment and recovery
in Kongsfjorden. We thank the staff of the French-German Arctic Research
Base at Ny-A lesund, in particular Marcus Schumacher, for on-site
logistical support. We would like to thank Mesoaqua for supporting J. I.
N. in the field trip time to Svalbard on grant METAEPOCA. We also want
to thank Tina Baustian for her help during the RNA/DNA extraction.
Finally, the funding for S. M. G. was provided by NIH Training Grant
5T-32EB-009412.
NR 47
TC 19
Z9 20
U1 3
U2 69
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1726-4170
J9 BIOGEOSCIENCES
JI Biogeosciences
PY 2013
VL 10
IS 1
BP 555
EP 566
DI 10.5194/bg-10-555-2013
PG 12
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA 079ME
UT WOS:000314173700036
ER
PT S
AU Vineyard, CM
Aimone, JB
Emmanuel, GR
AF Vineyard, Craig M.
Aimone, James B.
Emmanuel, Glory R.
BE Chella, A
Pirrone, R
Sorbello, R
Johannsdottir, KR
TI Neurogenesis in a High Resolution Dentate Gyrus Model
SO BIOLOGICALLY INSPIRED COGNITIVE ARCHITECTURES 2012
SE Advances in Intelligent Systems and Computing
LA English
DT Proceedings Paper
CT Annual International Conference on Biologically Inspired Cognitive
Architectures (BICA)
CY OCT 31-NOV 03, 2012
CL Palermo, ITALY
SP Dept Chem, management, Comp, Mech Engn, Univ Palermo, BICA Soc
DE Neurogenesis; dentate gyrus; computational neural network model; spiking
neuron model
C1 [Vineyard, Craig M.; Aimone, James B.; Emmanuel, Glory R.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Vineyard, CM (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM cmviney@sandia.gov
RI Aimone, James/H-4694-2016
OI Aimone, James/0000-0002-7361-253X
NR 0
TC 1
Z9 1
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 2194-5357
BN 978-3-642-34273-8
J9 ADV INTELL SYST
PY 2013
VL 196
BP 371
EP 372
PG 2
WC Computer Science, Artificial Intelligence; Mathematical & Computational
Biology
SC Computer Science; Mathematical & Computational Biology
GA BDN04
UT WOS:000313923100065
ER
PT S
AU Vineyard, CM
Emmanuel, GR
Verzi, SJ
Heileman, GL
AF Vineyard, Craig M.
Emmanuel, Glory R.
Verzi, Stephen J.
Heileman, Gregory L.
BE Chella, A
Pirrone, R
Sorbello, R
Johannsdottir, KR
TI A Game Theoretic Model of Neurocomputation
SO BIOLOGICALLY INSPIRED COGNITIVE ARCHITECTURES 2012
SE Advances in Intelligent Systems and Computing
LA English
DT Proceedings Paper
CT Annual International Conference on Biologically Inspired Cognitive
Architectures (BICA)
CY OCT 31-NOV 03, 2012
CL Palermo, ITALY
SP Dept Chem, management, Comp, Mech Engn, Univ Palermo, BICA Soc
DE Neuron modeling; neurocomputation; game theory; chip-firing game
C1 [Vineyard, Craig M.; Emmanuel, Glory R.; Verzi, Stephen J.; Heileman, Gregory L.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Vineyard, CM (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM cmviney@sandia.gov
NR 0
TC 0
Z9 0
U1 0
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 2194-5357
BN 978-3-642-34273-8
J9 ADV INTELL SYST
PY 2013
VL 196
BP 373
EP 374
PG 2
WC Computer Science, Artificial Intelligence; Mathematical & Computational
Biology
SC Computer Science; Mathematical & Computational Biology
GA BDN04
UT WOS:000313923100066
ER
PT J
AU Bushuyev, OS
Peterson, GR
Brown, P
Maiti, A
Gee, RH
Weeks, BL
Hope-Weeks, LJ
AF Bushuyev, Oleksandr S.
Peterson, Geneva R.
Brown, Preston
Maiti, Amitesh
Gee, Richard H.
Weeks, Brandon L.
Hope-Weeks, Louisa J.
TI Metal-Organic Frameworks (MOFs) as Safer, Structurally Reinforced
Energetics
SO CHEMISTRY-A EUROPEAN JOURNAL
LA English
DT Article
DE coordination polymers; crystal engineering; density functional
calculations; energetic materials; metal-organic frameworks
ID NICKEL HYDRAZINE NITRATE; MOLECULAR STRUCTURE; CRYSTAL-STRUCTURE;
PRIMARY EXPLOSIVES; PERCHLORATE; DIHYDRATE; COMPLEXES; SALTS; AZIDE; NHN
AB Second-generation cobalt and zinc coordination architectures were obtained through efforts to stabilize extremely sensitive and energetic transition-metal hydrazine perchlorate ionic polymers. Partial ligand substitution by the tridentate hydrazinecarboxylate anion afforded polymeric 2D-sheet structures never before observed for energetic materials. Carefully balanced reaction conditions allowed the retention of the noncoordinating perchlorate anion in the presence of a strongly chelating hydrazinecarboxylate ligand. High-quality X-ray single-crystal structure determination revealed that the metal coordination preferences lead to different structural motifs and energetic properties, despite the nearly isoformulaic nature of the two compounds. Energetic tests indicate highly decreased sensitivity and DFT calculations suggest a high explosive performance for these remarkable structures.
C1 [Bushuyev, Oleksandr S.; Peterson, Geneva R.; Brown, Preston; Hope-Weeks, Louisa J.] Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA.
[Maiti, Amitesh; Gee, Richard H.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
[Weeks, Brandon L.] Texas Tech Univ, Dept Chem Engn, Lubbock, TX 79409 USA.
RP Hope-Weeks, LJ (reprint author), Texas Tech Univ, Dept Chem & Biochem, Lubbock, TX 79409 USA.
EM louisa.hope-weeks@ttu.edu
RI Weeks, Brandon/P-6331-2014
OI Weeks, Brandon/0000-0003-2552-4129
FU U.S. Department of Homeland Security [2008-ST-061-ED0001]; U.S.
Department of Energy by Lawrence Livermore National Laboratory
[DE-AC52-07A27344]; U.S. Department of State Fulbright Graduate Program
FX This material is based upon work supported by the U.S. Department of
Homeland Security under award number 2008-ST-061-ED0001. Part of this
work was performed under the auspices of the U.S. Department of Energy
by Lawrence Livermore National Laboratory under Contract
DE-AC52-07A27344. This work was also partially supported by the U.S.
Department of State Fulbright Graduate Program (studentship to O.S.B.).
The authors thank Peter Muller for helpful advice.
NR 27
TC 41
Z9 43
U1 6
U2 90
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 0947-6539
J9 CHEM-EUR J
JI Chem.-Eur. J.
PD JAN
PY 2013
VL 19
IS 5
BP 1706
EP 1711
DI 10.1002/chem.201203610
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA 074BT
UT WOS:000313787700026
PM 23239142
ER
PT J
AU Tomasi, D
Volkow, ND
AF Tomasi, Dardo
Volkow, Nora D.
TI Striatocortical pathway dysfunction in addiction and obesity:
differences and similarities
SO CRITICAL REVIEWS IN BIOCHEMISTRY AND MOLECULAR BIOLOGY
LA English
DT Review
DE Alcohol; cocaine; methamphetamine; marijuana; obesity; eating disorders;
networks; receptors; dopamine; striatum
ID METHAMPHETAMINE-DEPENDENT SUBJECTS; POSITRON-EMISSION-TOMOGRAPHY;
ANTERIOR CINGULATE CORTEX; D-2/D-3 RECEPTOR AVAILABILITY; ADOLESCENT
MARIJUANA USERS; ABSTINENT COCAINE ABUSERS; STRIATAL DOPAMINE RELEASE;
MEDIAL PREFRONTAL CORTEX; BINGE-EATING DISORDER; WORKING-MEMORY TASK
AB Neuroimaging techniques are starting to reveal significant overlap in the brain circuitry underlying addiction and disorders of dyscontrol over rewarding behaviors (such as binge eating disorder and obesity). Positron emission tomography (PET) has demonstrated impaired striatal dopamine (DA) signaling (decreased D2 receptors) in drug addiction and obesity that is associated with reduced baseline glucose metabolism in medial and ventral prefrontal brain regions. Functional magnetic resonance imaging (fMRI) has documented brain activation abnormalities that also implicate DA-modulated striato-cortical pathways. In this review we map findings from recent neuroimaging studies that differentiate brain activation in drug/food addiction from those in controls within brain networks functionally connected with ventral and dorsal striatum. We show that regions found to be abnormal in addiction and obesity frequently emerge at the overlap of the dorsal and the ventral striatal networks. Medial temporal and superior frontal regions functionally connected with dorsal striatum display greater vulnerability in obesity and eating disorders than in drug addictions, indicating more widespread abnormalities for obesity and eating disorders than for addictions. This corroborates involvement of both ventral striatal (predominantly associated with reward and motivation) and dorsal striatal networks (associated with habits or stimulus response learning) in addiction and obesity but also identify distinct patterns between these two disorders.
C1 [Tomasi, Dardo; Volkow, Nora D.] NIAAA, Bethesda, MD USA.
[Volkow, Nora D.] NIDA, Bethesda, MD 20892 USA.
RP Tomasi, D (reprint author), Brookhaven Natl Lab, Dept Med, Lab Neuroimaging LNI NIAAA, Bldg 490,30 Bell Ave, Upton, NY 11973 USA.
EM tomasi@bnl.gov
RI Tomasi, Dardo/J-2127-2015
FU National Institutes of Alcohol Abuse and Alcoholism [2RO1AA09481]
FX This work was accomplished with support from the National Institutes of
Alcohol Abuse and Alcoholism (2RO1AA09481).
NR 177
TC 61
Z9 61
U1 6
U2 44
PU INFORMA HEALTHCARE
PI LONDON
PA TELEPHONE HOUSE, 69-77 PAUL STREET, LONDON EC2A 4LQ, ENGLAND
SN 1040-9238
EI 1549-7798
J9 CRIT REV BIOCHEM MOL
JI Crit. Rev. Biochem. Mol. Biol.
PD JAN-FEB
PY 2013
VL 48
IS 1
BP 1
EP 19
DI 10.3109/10409238.2012.735642
PG 19
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 078AO
UT WOS:000314070700001
PM 23173916
ER
PT J
AU Novak, DM
Smirnov, LS
Kolesnikov, AI
Voronin, VI
Berger, IF
Laptash, NM
Vasil'ev, AD
Flerov, IN
AF Novak, D. M.
Smirnov, L. S.
Kolesnikov, A. I.
Voronin, V. I.
Berger, I. F.
Laptash, N. M.
Vasil'ev, A. D.
Flerov, I. N.
TI Refinement of the crystal structure of the high-temperature phase G (0)
in (NH4)(2)WO2F4 (powder, X-ray, and neutron scattering)
SO CRYSTALLOGRAPHY REPORTS
LA English
DT Article
ID ORIENTATIONALLY DISORDERED STRUCTURES; TRANSITIONS; OXYFLUORIDE
AB The (NH4)(2)WO2F4 compound undergoes a series of phase transitions: G (0) -> 201, K -> G (1) -> 160, and K -> G (2), with a significant change in entropy (Delta S (1) Rln10 at the G (0) -> G (1) transition), which indicates significant orientational disordering in the G (0) phase and the order-disorder type of the phase transition. X-ray diffraction is used to identify the crystal structure of the G (0) phase as rhombohedral (sp. gr. Cmcm, Z = 4), determine the lattice parameters and the positions of all atoms (except hydrogen), and show that [WO2F4](2-) ions can form a superposition of dynamic and static orientational disorders in the anionic sublattice. A determination of the orientational position of [NH4](+) ions calls for the combined method of elastic and inelastic neutron scattering. Inelastic neutron scattering is used to determine the state of hindered rotation for ammonium ions in the G (0) phase. Powder neutron diffraction shows that the orientational disorder of NH4 ions can adequately be described within the free-rotation approximation.
C1 [Novak, D. M.; Smirnov, L. S.] Joint Inst Nucl Res, Frank Neutron Phys Lab, Dubna 141980, Moscow Oblast, Russia.
[Novak, D. M.] Adam Mickiewicz Univ, Inst Phys, PL-60769 Poznan, Poland.
[Smirnov, L. S.] FSUE GNTs RF Inst Theoret & Expt Phys, Moscow, Russia.
[Kolesnikov, A. I.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN USA.
[Voronin, V. I.; Berger, I. F.] Russian Acad Sci, Ural Branch, Inst Met Phys, Ekaterinburg 620041, Russia.
[Berger, I. F.; Laptash, N. M.] Russian Acad Sci, Inst Chem, Far Eastern Branch, Vladivostok 690022, Russia.
[Vasil'ev, A. D.; Flerov, I. N.] Russian Acad Sci, Siberian Branch, Kirensky Inst Phys, Krasnoyarsk 660036, Russia.
RP Novak, DM (reprint author), Joint Inst Nucl Res, Frank Neutron Phys Lab, Dubna 141980, Moscow Oblast, Russia.
EM dmn@nf.jinr.ru
RI Voronin, Vladimir/J-7733-2013; Kolesnikov, Alexander/I-9015-2012
OI Voronin, Vladimir/0000-0002-3901-9812; Kolesnikov,
Alexander/0000-0003-1940-4649
FU DOE-BES [DE-AC05-00OR22725]; Office of General Sciences on Energy,
Division of Materials Science of the U.S. DOE [AC02-06CH11357]
FX The work at ORNL was supported by the DOE-BES and managed by
UT-Battelle, LLC, for DOE under Contract DE-AC05-00OR22725. The
measurements at ANL were supported by the Office of General Sciences on
Energy, Division of Materials Science of the U.S. DOE (contract
DE-AC02-06CH11357).
NR 14
TC 1
Z9 1
U1 0
U2 13
PU MAIK NAUKA/INTERPERIODICA/SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA
SN 1063-7745
J9 CRYSTALLOGR REP+
JI Crystallogr. Rep.
PD JAN
PY 2013
VL 58
IS 1
BP 129
EP 134
DI 10.1134/S1063774513010240
PG 6
WC Crystallography
SC Crystallography
GA 077YQ
UT WOS:000314065700018
ER
PT J
AU Tian, J
Liu, J
Liu, J
Thallapally, PK
AF Tian, Jian
Liu, Jian
Liu, Jun
Thallapally, Praveen K.
TI Identification of solid-state forms of cucurbit[6]uril for carbon
dioxide capture
SO CRYSTENGCOMM
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; MOLECULAR POROUS MATERIAL; HIGH SURFACE-AREAS;
SORPTION PROPERTIES; PERMANENT POROSITY; CAGE COMPOUNDS; CRYSTAL;
ADSORPTION; NITROGEN
AB Three novel crystalline forms of cucurbit[6]uril (CB[6], 1) have been identified by fine control of the mixing process of a hydrochloride solution of CB[6] with ethanol. The form that exists in nanoplate particles shows permanent porosity upon desolvation and the highest CO2 uptake (15 wt%) at 298 K and 1 bar among any known solid-state forms of CB[6].
C1 [Tian, Jian; Liu, Jian; Liu, Jun; Thallapally, Praveen K.] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA.
RP Tian, J (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA.
EM Jian.Tian@pnnl.gov; Praveen.Thallapally@pnnl.gov
RI Tian, Jian/I-8637-2012; thallapally, praveen/I-5026-2014; Liu,
Jian/C-4707-2011; Liu, Jian/D-3393-2009
OI thallapally, praveen/0000-0001-7814-4467; Liu, Jian/0000-0001-5329-7408;
Liu, Jian/0000-0001-5329-7408
FU Office of Basic Energy Sciences, Division of Materials Sciences and
Engineering [KC020105-FWP12152]; U. S. Department of Energy
[DE-AC05-76RL01830]
FX We thank the Office of Basic Energy Sciences, Division of Materials
Sciences and Engineering, for their support under award
KC020105-FWP12152. We also thank Scott J. Dalgarno of Heriot-Watt
University for his assistance in X-ray crystallography. Pacific
Northwest National Laboratory is a multiprogram national laboratory
operated by Battelle Memorial Institute for the U. S. Department of
Energy under contract DE-AC05-76RL01830.
NR 32
TC 10
Z9 10
U1 2
U2 35
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1466-8033
J9 CRYSTENGCOMM
JI Crystengcomm
PY 2013
VL 15
IS 8
BP 1528
EP 1531
DI 10.1039/c3ce27017c
PG 4
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA 080TB
UT WOS:000314265100010
ER
PT J
AU Guillo, P
Fasulo, ME
Lipschutz, MI
Tilley, TD
AF Guillo, Pascal
Fasulo, Meg E.
Lipschutz, Michael I.
Tilley, T. Don
TI Synthesis and characterization of tantalum silsesquioxane complexes
SO DALTON TRANSACTIONS
LA English
DT Article
ID SURFACE ORGANOMETALLIC CHEMISTRY; CARBON-MONOXIDE CLEAVAGE;
HIGHLY-ACTIVE CATALYSTS; EPOXIDATION CATALYSTS; SILOXIDE COMPLEXES;
SILICA; METATHESIS; HYDRIDES; ALKANES; MODELS
AB Tantalum polyhedral oligosilsesquioxane (POSS) complexes have been synthesised and characterized. X-ray structures of these complexes revealed that the coordination number of the tantalum center greatly affects the cube-like silsesquioxane framework.
C1 [Guillo, Pascal; Fasulo, Meg E.; Lipschutz, Michael I.; Tilley, T. Don] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Guillo, Pascal; Tilley, T. Don] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Tilley, TD (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM tdtilley@berkeley.edu
FU Office of Science, Office of Basic Energy Sciences of the US Department
of Energy [DE-AC02-05CH11231]
FX This work was supported by the Director, Office of Science, Office of
Basic Energy Sciences of the US Department of Energy under contract no.
DE-AC02-05CH11231. The authors are grateful to Dr Frank J. Feher for
helpful discussions.
NR 40
TC 5
Z9 5
U1 4
U2 49
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
J9 DALTON T
JI Dalton Trans.
PY 2013
VL 42
IS 6
BP 1991
EP 1995
DI 10.1039/c2dt32601a
PG 5
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA 071TN
UT WOS:000313617500009
PM 23283146
ER
PT J
AU Liu, JB
Wang, ZM
Luo, ZP
Bashir, S
AF Liu, Jingbo
Wang, Zhimin
Luo, Zhiping
Bashir, Sajid
TI Effective bactericidal performance of silver-decorated titania
nano-composites
SO DALTON TRANSACTIONS
LA English
DT Article
ID ENERGY-LOSS SPECTROSCOPY; ESCHERICHIA-COLI; STAPHYLOCOCCUS-AUREUS; LIGHT
IRRADIATION; TIO2 PARTICLES; NANOPARTICLES; DISINFECTION; AG/TIO2;
DEGRADATION; RESISTANCE
AB Transition metal oxide based disinfectants offer an effective approach for water purification. The present discovery found that silver (Ag) decorated titania (TiO2) nano-composites displayed high potency at 2.5 ppm within 4 h co-incubation, proved to be effective at 100% inactivation. The composite disinfectant was effective against both Gram-negative and Gram-positive bacteria, Escherichia coli and Staphylococcus aureus, found in drinking water. The mechanism of action is through nanocomposite catalysed photocatalytic oxidation and possible depolarization of the bacterial outer membrane, resulting in disinfection under visible-light conditions.
C1 [Liu, Jingbo; Bashir, Sajid] Texas A&M Univ, Dept Chem, Kingsville, TX 78363 USA.
[Liu, Jingbo] Texas A&M Univ, Dept Chem, College Stn, TX 77842 USA.
[Wang, Zhimin] Heilongjiang Univ, Dept Chem & Mat Sci, Harbin 150001, Heilongjiang, Peoples R China.
[Luo, Zhiping] Fayetteville State Univ, Dept Chem & Phys, Microscopy & Imaging Ctr, College Stn, TX 77843 USA.
[Luo, Zhiping] Texas A&M Univ, Mat Sci & Engn Program, College Stn, TX 77843 USA.
[Bashir, Sajid] Texas A&M Univ, Chem Biol Res Grp, Kingsville, TX 78363 USA.
[Bashir, Sajid] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Bashir, S (reprint author), Texas A&M Univ, Dept Chem, MSC 161,700 Univ Blvd, Kingsville, TX 78363 USA.
EM jingbo.liu@chem.tamu.edu; zhimin.wang@hlju.edu.cn; zluo@uncfsu.edu;
br9@tamuk.edu
RI Luo, Zhiping/C-4435-2014
OI Luo, Zhiping/0000-0002-8264-6424
FU Texas A&M University-Kingsville (TAMUK); University Research Award;
College of Arts and Sciences, Research and Development Funds
[160315-00014, 160336-00002]; Robert A. Welch Departmental Grant
[AC-0006]; National Science Foundation [CBET-0821370]
FX Work is supported by Texas A&M University-Kingsville (TAMUK), University
Research Award, the College of Arts and Sciences, Research and
Development Funds (160315-00014 and 160336-00002), and Robert A. Welch
Departmental Grant (AC-0006). The National Science Foundation Major
Research Instrumentation program (CBET-0821370) is duly acknowledged for
its financial support. Lastly, Dr Perez-Ballestero and Dr Massa
(Biological and Health Sciences TAMUK) are acknowledged for their
assistance and comments on the biochemical assay and biosafety
compliance. Author contribution is summarized in ESI.
NR 56
TC 5
Z9 5
U1 1
U2 44
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
J9 DALTON T
JI Dalton Trans.
PY 2013
VL 42
IS 6
BP 2158
EP 2166
DI 10.1039/c2dt31648j
PG 9
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA 071TN
UT WOS:000313617500025
PM 23188226
ER
PT J
AU Belonoshko, AB
Lukinov, T
Burakovsky, L
Preston, DL
Rosengren, A
AF Belonoshko, Anatoly B.
Lukinov, Timofei
Burakovsky, Leonid
Preston, Dean L.
Rosengren, Anders
TI Melting of a polycrystalline material
SO EUROPEAN PHYSICAL JOURNAL-SPECIAL TOPICS
LA English
DT Article
ID ARGON
AB Calculating the melting temperature of a solid with a known model of interaction between atoms is nowadays a comparatively simple task. However, when one simulates a single crystal by molecular dynamics method, it does not normally melt at the melting temperature. Instead, one has to significantly overheat it. Yet, a real material melts at the melting point. Here we investigate the impact of the defects and the grain boundaries on melting. We demonstrate that defects and grain boundaries have similar impact and make it possible to simulate melting in close vicinity of thermodynamic melting temperature. We also show that the Z method might be non-applicable in discriminating a stable submelting phase.
C1 [Belonoshko, Anatoly B.; Lukinov, Timofei; Rosengren, Anders] KTH Royal Inst Technol, AlbaNova Univ Ctr, S-10691 Stockholm, Sweden.
[Burakovsky, Leonid] Los Alamos Natl Lab, Div Theoret Phys, Los Alamos, NM 87545 USA.
[Preston, Dean L.] Los Alamos Natl Lab, Div Appl Phys, Los Alamos, NM 87545 USA.
RP Belonoshko, AB (reprint author), KTH Royal Inst Technol, AlbaNova Univ Ctr, S-10691 Stockholm, Sweden.
EM anatoly@kth.se
OI Belonoshko, Anatoly/0000-0001-7531-3210
FU Swedish Research Council (VR)
FX Computations were performed using the facilities at the Swedish National
Infrastructure for Computing (SNIC). DL_POLY package was made available
by their authors [3]. A.B. wishes to thank the Swedish Research Council
(VR) for financial support.
NR 12
TC 7
Z9 7
U1 2
U2 18
PU SPRINGER HEIDELBERG
PI HEIDELBERG
PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY
SN 1951-6355
J9 EUR PHYS J-SPEC TOP
JI Eur. Phys. J.-Spec. Top.
PD JAN
PY 2013
VL 216
IS 1
BP 199
EP 204
DI 10.1140/epjst/e2013-01743-1
PG 6
WC Physics, Multidisciplinary
SC Physics
GA 082AO
UT WOS:000314364300021
ER
PT J
AU Vaikuntanathan, S
Shaffer, PR
Geissler, PL
AF Vaikuntanathan, Suriyanarayanan
Shaffer, Patrick R.
Geissler, Phillip L.
TI Adsorption of solutes at liquid-vapor interfaces: insights from lattice
gas models
SO FARADAY DISCUSSIONS
LA English
DT Article
ID AIR/WATER INTERFACE; SURFACE-TENSION; WATER-SURFACE; ION; ELECTROLYTES;
TRANSITION; SOLVATION
AB The adsorption behavior of ions at liquid-vapor interfaces exhibits several unexpected yet generic features. In particular, energy and entropy are both minimum when the solute resides near the surface, for a variety of ions in a range of polar solvents, contrary to predictions of classical theories. Motivated by this generality, and by the simple physical ingredients implicated by computational studies, we have examined interfacial solvation in highly schematic models, which resolve only coarse fluctuations in solvent density and cohesive energy. Here we show that even such lattice gas models recapitulate surprising thermodynamic trends observed in detailed simulations and experiments. Attention is focused on the case of two dimensions, for which approximate energy and entropy profiles can be calculated analytically. Simulations and theoretical analysis of the lattice gas highlight the role of capillary wave-like fluctuations in mediating adsorption. They further point to ranges of temperature and solute-solvent interaction strength where surface propensity is expected to be strongest.
C1 [Vaikuntanathan, Suriyanarayanan; Geissler, Phillip L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Shaffer, Patrick R.; Geissler, Phillip L.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
RP Geissler, PL (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
FU US Department of Energy, Office of Basic Energy Sciences, through the
Chemical Sciences Division (CSD) of the Lawrence Berkeley National
Laboratory (LBNL) [DE-AC02-05CH11231]
FX Kelsey Schuster performed preliminary simulations on the lattice gas
model. We gratefully acknowledge useful discussions with Yan Levin and
David Limmer. This project was supported by the US Department of Energy,
Office of Basic Energy Sciences, through the Chemical Sciences Division
(CSD) of the Lawrence Berkeley National Laboratory (LBNL), under
Contract DE-AC02-05CH11231.
NR 26
TC 12
Z9 12
U1 0
U2 30
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-6640
J9 FARADAY DISCUSS
JI Faraday Discuss.
PY 2013
VL 160
BP 63
EP 74
DI 10.1039/c2fd20106b
PG 12
WC Chemistry, Physical
SC Chemistry
GA 074MA
UT WOS:000313815400003
PM 23795493
ER
PT J
AU Baer, MD
Mundy, CJ
AF Baer, Marcel D.
Mundy, Christopher J.
TI An ab initio approach to understanding the specific ion effect
SO FARADAY DISCUSSIONS
LA English
DT Article
ID DENSITY-FUNCTIONAL THEORY; LIQUID WATER-SURFACE; MOLECULAR-DYNAMICS
SIMULATIONS; SODIUM-HALIDE INTERFACES; AIR/WATER INTERFACE;
AQUEOUS-SOLUTION; VAPOR INTERFACE; SOLVATION SHELL; FREE-ENERGY; BULK
WATER
AB Although there is a consensus that large, polarizable anions will adsorb to the air-water interface, the precise interactions that give rise to surface enhancement are still being debated. Previously, we have demonstrated that there is a significant dependence on the choice of molecular interaction potential for I- adsorption at the air-water interface. Specifically, density functional theory (DFT) based interaction potentials lead to significantly less adsorption than empirical interaction potentials that include polarization. We have also demonstrated that DFT based interaction potentials can accurately capture the structure of the first solvation shell of both simple and polyatomic anions as compared to multi-edge X-ray absorption fine structure (XAFS) experiments. We utilize DFT to examine the local hydration structure of SCN- and IO3- that exhibit both chaotropic and kosmotropic characteristics. We compare and contrast the solvation structure of the polyatomic anions with the series of halide anions. A picture emerges where we can correlate local solvation structure to the ions' position in the Hofmeister series.
C1 [Baer, Marcel D.; Mundy, Christopher J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Mundy, CJ (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM chris.mundy@pnnl.gov
RI Baer, Marcel/K-7664-2012
FU U.S. Department of Energy's (DOE) Office of Basic Energy Sciences,
Division of Chemical Sciences, Geosciences and Biosciences; Linus
Pauling Distinguished Postdoctoral Fellowship Program at PNNL; Office of
Science of the U.S. Department of Energy [DE-AC05-00OR22725]
FX We acknowledge Abe Stern and Shawn Kathmann for a careful reading of
this manuscript. This work was supported by the U.S. Department of
Energy's (DOE) Office of Basic Energy Sciences, Division of Chemical
Sciences, Geosciences and Biosciences. Pacific Northwest National
Laboratory (PNNL) is operated for the Department of Energy by Battelle.
The SCN- calculations presented herein were performed with
PNNL Institutional Computing. MDB is grateful for the support of the
Linus Pauling Distinguished Postdoctoral Fellowship Program at PNNL.
Parts of the research described in this paper was conducted under the
Laboratory Directed Research and Development Program at PNNL. The
surface calculations for IO3- were carried out
under an INCITE 2008-2012 award, using the resources of the Oak Ridge
Leadership Computing Facility at the Oak Ridge National Laboratory,
which is supported by the Office of Science of the U.S. Department of
Energy under Contract No. DE-AC05-00OR22725. Cluster calculations were
performed using the CRAY XT5 at NERSC at Lawrence Berkeley National
Laboratory.
NR 111
TC 22
Z9 22
U1 1
U2 89
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-6640
EI 1364-5498
J9 FARADAY DISCUSS
JI Faraday Discuss.
PY 2013
VL 160
BP 89
EP 101
DI 10.1039/c2fd20113e
PG 13
WC Chemistry, Physical
SC Chemistry
GA 074MA
UT WOS:000313815400005
PM 23795495
ER
PT J
AU Luo, Y
Jiang, W
Yu, HB
MacKerell, AD
Roux, B
AF Luo, Yun
Jiang, Wei
Yu, Haibo
MacKerell, Alexander D., Jr.
Roux, Benoit
TI Simulation study of ion pairing in concentrated aqueous salt solutions
with a polarizable force field
SO FARADAY DISCUSSIONS
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; MONTE-CARLO SIMULATIONS; PARTICLE MESH
EWALD; GUANIDINIUM CHLORIDE; SODIUM-CHLORIDE; HYDRATED IONS; MEAN FORCE;
WATER; POTENTIALS; COEFFICIENTS
AB The accuracy of empirical force fields is critical for meaningful molecular dynamics simulations of concentrated ionic solutions. Current models are typically developed on the basis of single ion properties such as the monohydrate energy in the gas phase, or the absolute hydration free energy at infinite dilution. However, the failure of these models to represent accurately the properties of concentrated solutions cannot be excluded. Here, these issues are illustrated for a polarizable potential based on classical Drude oscillators. To model accurately concentrated ionic solutions, the parameters of the potential functions are optimized to reproduce osmotic pressure data. The sodium-chloride potential of mean force in solution calculated from the empirically-adjusted model is consistent with the results from that calculated from ab initio CPMD simulations.
C1 [Luo, Yun; Yu, Haibo; Roux, Benoit] Univ Chicago, Dept Biochem & Mol Biol, Gordon Ctr Integrat Sci, Chicago, IL 60637 USA.
[Luo, Yun; Jiang, Wei; Roux, Benoit] Argonne Natl Lab, Argonne, IL 60439 USA.
[MacKerell, Alexander D., Jr.] Univ Maryland, Sch Pharm, Dept Pharmaceut Sci, Baltimore, MD 21201 USA.
RP Roux, B (reprint author), Univ Chicago, Dept Biochem & Mol Biol, Gordon Ctr Integrat Sci, 929 E 57th St, Chicago, IL 60637 USA.
EM roux@uchicago.edu
RI Yu, Haibo/B-9750-2008;
OI Yu, Haibo/0000-0002-1099-2803; MacKerell, Alex/0000-0001-8287-6804
FU National Institute of Health (NIH) [GM-072558, GM-051501]; NIH/NSI [CAO
93577]; NSF [MCB-0920261]
FX This work was supported by the National Institute of Health (NIH)
through grants GM-072558 and GM-051501. Computational resources were
provided by the Extreme Science and Engineering Discovery Environment
(XSEDE), which is generously supported by grant CAO 93577 from NIH/NSI
and by grant MCB-0920261 from NSF.
NR 59
TC 39
Z9 39
U1 3
U2 77
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-6640
EI 1364-5498
J9 FARADAY DISCUSS
JI Faraday Discuss.
PY 2013
VL 160
BP 135
EP 149
DI 10.1039/c2fd20068f
PG 15
WC Chemistry, Physical
SC Chemistry
GA 074MA
UT WOS:000313815400008
PM 23795497
ER
PT J
AU Dang, LX
Sun, XQ
Ginovska-Pangovska, B
Annapureddy, HVR
Truong, TB
AF Dang, Liem X.
Sun, Xiuquan
Ginovska-Pangovska, Bojana
Annapureddy, Harsha V. R.
Tai Ba Truong
TI Understanding ion-ion interactions in bulk and aqueous interfaces using
molecular simulations
SO FARADAY DISCUSSIONS
LA English
DT Article
ID AIR/WATER INTERFACE; LIQUID INTERFACES; CHEMICAL-REACTIONS;
SURFACE-TENSION; WATER; SPECTROSCOPY; VALIDATION; POTENTIALS; SOLVATION;
REVEALS
AB In addition to its scientific significance, the distribution of ions in the bulk and at aqueous interfaces is also very important for practical reasons. Providing a quantitative description of the ionic distribution, and describing interactions between ions in different environments, remains a challenge, and is the subject of current debate. In this study, we found that interionic potentials of mean force (PMFs) and interfacial properties are very sensitive to the ion-ion interaction potential models. Our study predicted a Sr2+-Cl- PMF with no contact ion-pair state and a shallow solvent-separated ion-pair state. In addition, we were able to quantitatively capture the experimental X-ray reflectivity results of the aqueous salt interface of the Sr2+-Cl- ion-pair, and provided a detailed physical description of the interfacial structure for this system. We also predicted the Xray reflectivity results for SrBr2 and SrI2 systems.
C1 [Dang, Liem X.; Sun, Xiuquan; Ginovska-Pangovska, Bojana; Annapureddy, Harsha V. R.; Tai Ba Truong] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA.
RP Dang, LX (reprint author), Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA.
EM liem.dang@pnnl.gov
RI Annapureddy, Harsha V R/E-9818-2013; Truong, Ba Tai/O-4320-2014;
OI Truong, Ba Tai/0000-0001-8254-181X
FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences (BES),
Division of Chemical Sciences, Geosciences and Biosciences
FX This work was supported by the U.S. Department of Energy (DOE), Office
of Basic Energy Sciences (BES), Division of Chemical Sciences,
Geosciences and Biosciences. Pacific Northwest National Laboratory is a
multiprogram national laboratory operated for DOE by Battelle. The
calculations were carried out using computer resources provided by BES.
NR 34
TC 7
Z9 7
U1 1
U2 57
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-6640
J9 FARADAY DISCUSS
JI Faraday Discuss.
PY 2013
VL 160
BP 151
EP 160
DI 10.1039/c2fd20093g
PG 10
WC Chemistry, Physical
SC Chemistry
GA 074MA
UT WOS:000313815400009
PM 23795498
ER
PT J
AU Lafuente, A
Latkowski, JF
Kramer, KJ
Dunne, AM
AF Lafuente, A.
Latkowski, J. F.
Kramer, K. J.
Dunne, A. M.
TI Neutronic studies for the optimization of shield wall penetrations for
laser IFE systems
SO FUSION ENGINEERING AND DESIGN
LA English
DT Article
DE IFE; Neutron; Pinhole; Shielding; Laser
ID INERTIAL FUSION ENERGY; RADIATION; REACTOR
AB Building upon the inertial confinement fusion (ICF) technology developed for the National Ignition Facility (NIF) at Lawrence Livermore National Laboratory (LLNL), a laser-driven inertial fusion energy (LIFE) power plant is being designed. In this pre-conceptual design, the final optic is exposed to a variety of threats originating from the fusion target. These include prompt neutron and gamma fluxes, x-ray and ionic emissions. While x-rays and ions are stopped by the low-density chamber fill gas (6 mu g/cc xenon), neutrons and gamma-rays are not significantly attenuated. In order to limit the consequences of such threats onto the penultimate optic and the rest of the laser systems, a shielding wall stands between the target chamber area and the laser bay. An optical telescope arrangement allows for the laser beam propagation from the penultimate to the final optic, through a pinhole in the shielding wall. These pinholes attenuate the neutron flux and reduce effective dose rates such that laser bay maintenance can be performed by humans. An optimum design of this laser pinhole requires a good understanding of the different design trade-offs that exist between shielding performance and survivability of the laser optical elements and are outlined in this work.
This paper provides insight on the impact and influence of the pinholes on the radiation doses in the laser bay, which is located on the opposite side of the concrete shielding wall. After addressing the difficulties of evaluating shields containing penetrations, it establishes a guideline for the selection of different variables linked to the pinhole's design and gives a preliminary evaluation of the radiation fields in the laser bay. The study also helps identify the requirements to enable manual and/or remote maintenance during operation, by determining the minimum achievable effective dose rates for different shield wall designs. Since the ability to perform maintenance during plant operation is an important contributor to high laser availability, we will propose the use of non-aligned double shield walls with pinholes. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Lafuente, A.; Latkowski, J. F.; Kramer, K. J.; Dunne, A. M.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Lafuente, A (reprint author), Lawrence Livermore Natl Lab, 7000 E Ave, Livermore, CA 94550 USA.
EM Lafuentemazu2@llnl.gov
RI Dunne, Mike/B-4318-2014
OI Dunne, Mike/0000-0001-8740-3870
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
[DE-AC52-07NA27344]
FX This work performed under the auspices of the U.S. Department of Energy
by Lawrence Livermore National Laboratory under Contract
DE-AC52-07NA27344. Computing support for this work came from the
Lawrence Livermore National Laboratory (LLNL) Institutional Computing
Grand Challenge program.The author would like to thank John S. Hendricks
for helpful comments on the use of variance reduction techniques.
NR 24
TC 0
Z9 0
U1 0
U2 7
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0920-3796
J9 FUSION ENG DES
JI Fusion Eng. Des.
PD JAN
PY 2013
VL 88
IS 1
BP 57
EP 64
DI 10.1016/j.fusengdes.2012.11.007
PG 8
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 082ZT
UT WOS:000314433200010
ER
PT J
AU Canup, RM
Barr, AC
Crawford, DA
AF Canup, R. M.
Barr, A. C.
Crawford, D. A.
TI Lunar-forming impacts: High-resolution SPH and AMR-CTH simulations
SO ICARUS
LA English
DT Article
DE Moon; Satellites, Formation; Planetary formation; Impact processes
ID SMOOTHED PARTICLE HYDRODYNAMICS; GIANT IMPACT; MOON; ORIGIN; COLLISIONS;
EVOLUTION; HYPOTHESIS; ACCRETION; DISKS; VARIABLES
AB We present results of the highest-resolution simulations to date of potential Moon-forming impacts using a Lagrangian, particle-based method (smooth particle hydrodynamics, or SPH) and an Eulerian, grid-based method with adaptive mesh refinement (AMR-CTH). We consider a few candidate impacts advocated by recent works, directly comparing simulations performed at varying resolutions and with both numerical methods and their predictions for the properties of resulting protolunar disks. For a fixed set of impact conditions, simulations with either method and with different resolutions yield very similar results for the initial impact and the first few hours of the post-impact period. The subsequent disk properties in the similar to 5-20 h time period can vary substantially from case-to-case, depending on the orbits of and mutual interactions between large bound clumps of ejecta that often form after the initial impact. After such clumps have completed at least one orbit (which typically requires similar to 25-50 h), the predicted protolunar disk mass and its angular momentum converge to within about 10% for simulations of very similar impact conditions using different resolutions or methods. The disks produced by the CTH simulations are consistently about 10% less massive than those produced by SPH simulations, due presumably to inherent differences between the codes. The two methods predict broadly similar values for the fraction of the protolunar disk that originates from the target vs. the impactor, and for the initial disk radial surface density and temperature profiles. (C) 2012 Elsevier Inc. All rights reserved.
C1 [Canup, R. M.; Barr, A. C.] SW Res Inst, Planetary Sci Directorate, Boulder, CO 80302 USA.
[Barr, A. C.] Brown Univ, Dept Geol Sci, Providence, RI 02912 USA.
[Crawford, D. A.] Sandia Natl Labs, Livermore, CA 94550 USA.
RP Canup, RM (reprint author), SW Res Inst, Planetary Sci Directorate, 1050 Walnut St,Suite 300, Boulder, CO 80302 USA.
EM robin@boulder.swri.edu
FU NASA's LASER program; NASA Lunar Science Institute (NLSI); NLSI; United
States Department of Energy [DE-AC04-94AL85000]
FX The authors thank H.J. Melosh and E. Asphaug for detailed and helpful
reviews. R.M.C. was supported by NASA's LASER program and the NASA Lunar
Science Institute (NLSI); A.C.B. acknowledges support from NLSI. D.A.C.
is an employee of Sandia, a multiprogram laboratory operated by Sandia
Corporation, a Lockheed Martin Company, for the United States Department
of Energy under Contract DE-AC04-94AL85000.
NR 54
TC 15
Z9 15
U1 3
U2 41
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0019-1035
J9 ICARUS
JI Icarus
PD JAN
PY 2013
VL 222
IS 1
BP 200
EP 219
DI 10.1016/j.icarus.2012.10.011
PG 20
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 078FT
UT WOS:000314084800015
ER
PT J
AU Dong, WB
He, P
Wang, J
Zhou, ZH
Wang, HX
AF Dong, Weibing
He, Ping
Wang, Jessie
Zhou, Zhaohui
Wang, Hongxin
TI Infrared measurements on ultraviolet photolysis products at cryogenic
temperatures
SO INFRARED PHYSICS & TECHNOLOGY
LA English
DT Article
DE Mid infrared (IR) spectroscopy; Far infrared spectroscopy; Ultraviolet
(UV) photolysis; IR cryostat
ID RESONANCE VIBRATIONAL SPECTROSCOPY; COMPLEXES; ZIRCONIA; YTTRIA; IR
AB Combination of ultraviolet (UV) photolysis with infrared (IR) spectroscopy (or UV/IR for abbreviation) is a powerful tool to study various chemical photoreactions, while cryostat and sample-cell windows define the working ranges for both UV and IR beams. Although diamond window has a very wide transmission range from UV to IR, the extreme cost, the absorptions at 1800-2600 cm(-1) and other problems prevent it from being the solution for all cases. In this paper, a gas-exchange cryostat was modified to realize a UV/mid-IR experiment at cryogenic temperatures. Several windows (including diamond) were discussed as options. A di-nitrogen iron complex trans-[Fe(DMeOPrPE)(2)(N-2)H][BPh4] [DMeOPrPE = 1,2-bis(dimethoxypropylphosphino)ethane] was studied as a real photolysis example. Alternatively, a cold-finger cryostat was modified for UV/far-IR compatible experiments. Non-photolysis samples K-5[Mo4O11 (R,S-Hhomocit)(2)]Cl center dot 5H(2)O (H(4)homocit = homocitric acid) and [(n-Bu)(4)N](2)[Fe4S4(PPh)(4)] were studied at cryogenic temperatures. Sample cell windows can also be used as a natural way for choosing photolysis wavelength (in addition to the use of optical filters). (c) 2012 Elsevier B.V. All rights reserved.
C1 [Dong, Weibing; Zhou, Zhaohui; Wang, Hongxin] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA.
[Dong, Weibing; Zhou, Zhaohui; Wang, Hongxin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[He, Ping] Sichuan Water Conservancy Vocat Coll, Dept Civil Engn, Dujiangyan 611830, Sichuan, Peoples R China.
[Wang, Jessie] Univ Calif Santa Barbara, Dept Stat, Santa Barbara, CA 93106 USA.
[Zhou, Zhaohui] Xiamen Univ, Coll Chem & Chem Engn, Xiamen 361005, Peoples R China.
RP Wang, HX (reprint author), MS 6 2100 Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM hongxin@popper.lbl.gov
RI Zhou, ZH/G-4658-2010
FU National Institutes of Health (NIH) [GM-65440]; National Science
Foundation of China [21073150]
FX The UC Davis/LBNL work was supported by the National Institutes of
Health (NIH) (GM-65440, to Dr. S. Cramer at UC Davis/LBNL). The authors
thank Dr. Cramer for his overall support for this work. We also thank
Dr. D. Tyler in U. Oregon, Dr. D. Coucouvanis in U. Michigan for
providing the Fe(H)N2 and
[Fe4S4(PPh)4]= samples, Dr.
Z. Hao/M. Martin in LBNL for assisting Bruker 66v/s and Dr. Yongqing Pan
in Great Wall Gems Inc., for customizing the ZrO2 windows for
our experiments. Z.H.Z acknowledges the partial support of National
Science Foundation of China (21073150 to Z.H.Z).
NR 20
TC 2
Z9 2
U1 3
U2 15
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1350-4495
J9 INFRARED PHYS TECHN
JI Infrared Phys. Technol.
PD JAN
PY 2013
VL 56
BP 51
EP 56
DI 10.1016/j.infrared.2012.10.003
PG 6
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 082GX
UT WOS:000314381400007
ER
PT J
AU Hsu, JH
Zeng, H
Lemke, KH
Polyzos, AA
Weier, JF
Wang, M
Lawin-O'Brien, AR
Weier, HUG
O'Brien, B
AF Hsu, Joanne H.
Zeng, Hui
Lemke, Kalistyn H.
Polyzos, Aris A.
Weier, Jingly F.
Wang, Mei
Lawin-O'Brien, Anna R.
Weier, Heinz-Ulrich G.
O'Brien, Benjamin
TI Chromosome-Specific DNA Repeats: Rapid Identification in Silico and
Validation Using Fluorescence in Situ Hybridization
SO INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
LA English
DT Article
DE molecular cytogenetics; chromosomes; heterochromatin; DNA repeats; data
mining; fluorescence in situ hybridization; bacterial artificial
chromosomes; DNA probes
ID PREIMPLANTATION GENETIC DIAGNOSIS; SPECTRAL IMAGING ANALYSIS;
ALPHA-SATELLITE PROBE; CANCER CELL-LINE; INTERPHASE CELLS;
PRENATAL-DIAGNOSIS; Y-CHROMOSOME; THYROID-CANCER; HUMAN EMBRYOS;
SPONTANEOUS-ABORTIONS
AB Chromosome enumeration in interphase and metaphase cells using fluorescence in situ hybridization (FISH) is an established procedure for the rapid and accurate cytogenetic analysis of cell nuclei and polar bodies, the unambiguous gender determination, as well as the definition of tumor-specific signatures. Present bottlenecks in the procedure are a limited number of commercial, non-isotopically labeled probes that can be combined in multiplex FISH assays and the relatively high price and effort to develop additional probes. We describe a streamlined approach for rapid probe definition, synthesis and validation, which is based on the analysis of publicly available DNA sequence information, also known as "database mining". Examples of probe preparation for the human gonosomes and chromosome 16 as a selected autosome outline the probe selection strategy, define a timeline for expedited probe production and compare this novel selection strategy to more conventional probe cloning protocols.
C1 [Hsu, Joanne H.] Univ Calif Berkeley UCB, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
[Hsu, Joanne H.; Zeng, Hui; Lemke, Kalistyn H.; Polyzos, Aris A.; Weier, Jingly F.; Weier, Heinz-Ulrich G.] EO Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
[Weier, Jingly F.] Univ Calif San Francisco UCSF, Dept Pathol, San Francisco, CA 94143 USA.
[Wang, Mei] City Hope Natl Med Ctr, Dept Diabet, Duarte, CA 91010 USA.
[Lawin-O'Brien, Anna R.] Whipps Cross Univ Hosp, Dept Fetal Med, Barts Hlth NHS Trust, London E11 1NR, England.
[O'Brien, Benjamin] Univ London, Barts Hlth London, William Harvey Res Inst, London EC1A 7BE, England.
[O'Brien, Benjamin] German Heart Inst, Dept Anesthesiol, D-13353 Berlin, Germany.
RP Hsu, JH (reprint author), Univ Calif Berkeley UCB, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
EM jhhsu@berkeley.edu; hzeng@lbl.gov; lemke.kalistyn@gmail.com;
aapolyzos@lbl.gov; JLFung@lbl.gov; mwang@coh.org;
lawinobrien@doctors.org.uk; ugweier@lbl.gov; benobrien@doctors.org.uk
FU Leonard Rosenman Fund; NIH [CA123370, HD45736, CA132815, CA136685];
Earnest Orlando Lawrence Berkeley National Laboratory
[DE-AC02-05CH11231]
FX The skillful assistance of guests and staff of the Weier laboratory,
LBNL, is gratefully acknowledged. This work was supported in part by a
grant from the Leonard Rosenman Fund (BOB) and NIH grants CA123370,
HD45736, CA132815 and CA136685 (HUW), carried out at the Earnest Orlando
Lawrence Berkeley National Laboratory, under contract DE-AC02-05CH11231.
NR 79
TC 1
Z9 1
U1 0
U2 18
PU MDPI AG
PI BASEL
PA POSTFACH, CH-4005 BASEL, SWITZERLAND
SN 1422-0067
J9 INT J MOL SCI
JI Int. J. Mol. Sci.
PD JAN
PY 2013
VL 14
IS 1
BP 57
EP 71
DI 10.3390/ijms14010057
PG 15
WC Biochemistry & Molecular Biology; Chemistry, Multidisciplinary
SC Biochemistry & Molecular Biology; Chemistry
GA 077SS
UT WOS:000314048800005
PM 23344021
ER
PT J
AU Bahn, CB
Majumdar, S
Kasza, KE
Shack, WJ
AF Bahn, Chi Bum
Majumdar, Saurin
Kasza, Ken E.
Shack, William J.
TI Leak behaviors of steam generator tube-to-tubesheet joints from room
temperature to 320 degrees C
SO INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING
LA English
DT Article
AB To address concerns about excessive leakage from throughwall cracks in nuclear reactor tube-to-tubesheet joints under accident conditions, leak rates were measured experimentally by using tube-to-collar joint specimens and nitrogen gas. Rates were dependent on differential pressure between the tube internal surface and the crevice (i.e., the tube-to-collar interface region) and on temperature. As specimen temperature was raised to 320 degrees C, leak rates decreased gradually due to changes in gas properties and to differential thermal expansion between the Alloy 600 tubes and the SA508 collars. The leak rates did not change even after repeated temperature excursions to 320 degrees C, suggesting that thermally induced creep and subsequent contact pressure relaxation is negligible below that temperature. When considering factors that could increase flow resistance, such as oxidation, or debris on top of the tubesheet, the measured leak rates in this work are considered to be conservative. The test results were further used to validate the contact pressure calculation and a leak rate model. (c) 2012 Elsevier Ltd. All rights reserved.
C1 [Bahn, Chi Bum; Majumdar, Saurin; Kasza, Ken E.; Shack, William J.] Argonne Natl Lab, Lemont, IL 60439 USA.
RP Bahn, CB (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA.
EM bahn@anl.gov
FU agency of the United States Government; NRC
FX This article was prepared as an account of work sponsored by an agency
of the United States Government. Neither the United States Government
nor any agency thereof, nor any employees, makes any warranty, expressed
or implied, or assumes any legal liability or responsibility for any
third party's use, or the results of such use, of any information,
apparatus, product, or process disclosed in this report, or represents
that its use by such third party would not infringe privately owned
rights. The views expressed in this paper are not necessarily those of
the U.S. Nuclear Regulatory Commission.; The authors are grateful to
Drs. Jangyul Park and Ken Natesan of ANL and Mr. Charles Harris of the
U.S. Nuclear Regulatory Commission (NRC) for helpful discussions. The
tube-to-collar specimens were fabricated by B&W Canada. This work was
sponsored by the NRC.
NR 14
TC 1
Z9 1
U1 1
U2 10
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0308-0161
J9 INT J PRES VES PIP
JI Int. J. Pressure Vessels Pip.
PD JAN
PY 2013
VL 101
BP 45
EP 54
DI 10.1016/j.ijpvp.2012.10.003
PG 10
WC Engineering, Multidisciplinary; Engineering, Mechanical
SC Engineering
GA 082JL
UT WOS:000314388000006
ER
PT J
AU Bahn, CB
Majumdar, S
Kasza, KE
Shack, WJ
AF Bahn, Chi Bum
Majumdar, Saurin
Kasza, Ken E.
Shack, William J.
TI Leak behavior of steam generator tube-to-tubesheet joints under creep
condition: Experimental study
SO INTERNATIONAL JOURNAL OF PRESSURE VESSELS AND PIPING
LA English
DT Article
AB To address concerns regarding excessive leakage from throughwall cracks in steam generator tube-to-tubesheet joints under severe accident conditions, leak rate testing was conducted using tube-to-collar joint specimens. The tube interior and the interface between tube and collar (crevice) were pressurized independently using nitrogen gas. The leak rate through the crevice was almost zero when the specimens were pressurized at similar to 500 degrees C; this low leak rate is attributed to thermal mismatch effects preventing much leakage. The near zero leak rate was maintained until the onset of large leakage at higher temperatures. The leak rate behavior after the onset of the large leakage was not much affected by the crevice length or heat-to-heat variation of Alloy 600 tubes. This suggests that once the crevice gap opens, the creep rate of the low alloy steel collar becomes dominant. Specimens with different tube diameters behaved essentially the same way. To simulate a flawed steam generator tube in the tubesheet, the crevice region was pressurized through a hole in the tube. This simulation resulted in essentially the same behavior as those specimens whose tubes and crevices were pressurized independently. Oxidation of low alloy steel collars in air tests can increase the flow resistance, and thus tests using nitrogen gas would provide more conservative leak rate data. (c) 2012 Elsevier Ltd. All rights reserved.
C1 [Bahn, Chi Bum; Majumdar, Saurin; Kasza, Ken E.; Shack, William J.] Argonne Natl Lab, Lemont, IL 60439 USA.
RP Bahn, CB (reprint author), Argonne Natl Lab, Lemont, IL 60439 USA.
EM bahn@anl.gov
FU U.S. Nuclear Regillatory Commission
FX Authors are grateful to Drs. Ken Natesan and Jangyul Park of ANL for the
support and helpful discussions. The tube-to-collar specimens were
fabricated by B&W Canada. This work was sponsored by U.S. Nuclear
Regillatory Commission.
NR 7
TC 0
Z9 0
U1 0
U2 10
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0308-0161
J9 INT J PRES VES PIP
JI Int. J. Pressure Vessels Pip.
PD JAN
PY 2013
VL 101
BP 55
EP 63
DI 10.1016/j.ijpvp.2012.10.002
PG 9
WC Engineering, Multidisciplinary; Engineering, Mechanical
SC Engineering
GA 082JL
UT WOS:000314388000007
ER
PT J
AU Vinnikov, LY
Troshina, AG
Veschunov, IS
Analytis, D
Fisher, IR
Liu, Y
Lin, CT
Fang, L
Welp, U
Kwok, WK
AF Vinnikov, L. Ya.
Troshina, A. G.
Veschunov, I. S.
Analytis, D.
Fisher, I. R.
Liu, Yu.
Lin, C. T.
Fang, L.
Welp, U.
Kwok, W. K.
TI Vortex structure in BaFe2(As1-x P (x) )(2) single crystals
SO JETP LETTERS
LA English
DT Article
ID SUPERCONDUCTORS
AB Single crystals of iron-containing Ba(FeAs)(2) superconductors doped with phosphorus have been studied. The vortex structure has been studied by means of the decoration method. Large domains of the triangular vortex structures have been observed in the phosphorus-doped single crystals of iron-containing superconductors. The effect of doping on pinning in iron-containing superconductors has been discussed.
C1 [Vinnikov, L. Ya.; Troshina, A. G.; Veschunov, I. S.] Russian Acad Sci, Inst Solid State Phys, Chernogolovka 142432, Moscow Region, Russia.
[Analytis, D.; Fisher, I. R.] Stanford Univ, Stanford, CA 94305 USA.
[Troshina, A. G.] Moscow MV Lomonosov State Univ, Moscow 119991, Russia.
[Liu, Yu.; Lin, C. T.] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany.
[Fang, L.; Welp, U.; Kwok, W. K.] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Vinnikov, LY (reprint author), Russian Acad Sci, Inst Solid State Phys, Chernogolovka 142432, Moscow Region, Russia.
EM vinnik@issp.ac.ru
RI Fang, Lei /K-2017-2013
FU Ministry of Science and Technology of Israel; Russian Foundation for
Basic Research [11-02-92480]
FX This work was supported jointly by the Ministry of Science and
Technology of Israel and the Russian Foundation for Basic Research
(project no. 11-02-92480).
NR 19
TC 1
Z9 1
U1 1
U2 32
PU MAIK NAUKA/INTERPERIODICA/SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013-1578 USA
SN 0021-3640
J9 JETP LETT+
JI Jetp Lett.
PD JAN
PY 2013
VL 96
IS 10
BP 655
EP 658
DI 10.1134/S0021364012220134
PG 4
WC Physics, Multidisciplinary
SC Physics
GA 082SP
UT WOS:000314412900010
ER
PT J
AU Nguyen, TD
Carrillo, JMY
Dobrynin, AV
Brown, WM
AF Trung Dac Nguyen
Carrillo, Jan-Michael Y.
Dobrynin, Andrey V.
Brown, W. Michael
TI A Case Study of Truncated Electrostatics for Simulation of
Polyelectrolyte Brushes on GPU Accelerators
SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; PARTICLE MESH EWALD; COULOMBIC
INTERACTIONS; NONUNIFORM LIQUIDS; ATTRACTIVE FORCES; LIPID-BILAYERS;
WOLF METHOD; SYSTEMS; WATER; LUBRICATION
AB Numerous issues have disrupted the trend for increasing computational performance with faster CPU clock frequencies. In order to exploit the potential performance of new computers, it is becoming increasingly desirable to re-evaluate computational physics methods and models with an eye toward approaches that allow for increased concurrency and data locality. The evaluation of long-range Coulombic interactions is a common bottleneck for molecular dynamics simulations. Enhanced truncation approaches have been proposed as an alternative method and are particularly well-suited for many-core architectures and GPUs due to the inherent fine-grain parallelism that can be exploited. In this paper, we compare efficient truncation-based approximations to evaluation of electrostatic forces with the more traditional particle particle-particle-mesh ((PM)-M-3) method for the molecular dynamics simulation of polyelectrolyte brush layers. We show that with the use of GPU accelerators, large parallel simulations using (PM)-M-3 can be greater than 3 times faster due to a reduction in the mesh-size required. Alternatively, using a truncation-based scheme can improve performance even further. This approach can be up to 3.9 times faster than GPU-accelerated (PM)-M-3 for many polymer systems and results in accurate calculation of shear velocities and disjoining pressures for brush layers. For configurations with highly nonuniform charge distributions, however, we find that it is more efficient to use (PM)-M-3; for these systems, computationally efficient parametrizations of the truncation-based approach do not produce accurate counterion density profiles or brush morphologies.
C1 [Trung Dac Nguyen; Brown, W. Michael] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA.
[Carrillo, Jan-Michael Y.; Dobrynin, Andrey V.] Univ Connecticut, Inst Mat Sci, Polymer Program, Storrs, CT 06269 USA.
[Carrillo, Jan-Michael Y.; Dobrynin, Andrey V.] Univ Connecticut, Dept Phys, Storrs, CT 06269 USA.
RP Brown, WM (reprint author), Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA.
EM brownw@ornl.gov
RI Carrillo, Jan-Michael/K-7170-2013; Nguyen, Trung/H-7008-2012;
OI Carrillo, Jan-Michael/0000-0001-8774-697X; Nguyen,
Trung/0000-0002-5076-264X; Dobrynin, Andrey/0000-0002-6484-7409
FU Office of Advanced Scientific Computing Research, Office of Science,
U.S. Department of Energy [DE-AC05-00OR22725]; UT-Battelle, LLC; Office
of Science of the U.S. Department of Energy [DE-AC05-00OR22725]
FX All of the code described in this paper is available in the open-source
LAMMPS software package, available at http://lammps.sandia.gov/ or by
contacting the authors. This research was conducted in part under the
auspices of the Office of Advanced Scientific Computing Research, Office
of Science, U.S. Department of Energy under Contract No.
DE-AC05-00OR22725 with UT-Battelle, LLC. This research used resources of
the Leadership Computing Facility at Oak Ridge National Laboratory,
which is supported by the Office of Science of the U.S. Department of
Energy under Contract No. DE-AC05-00OR22725 with UT-Battelle, LLC.
NR 55
TC 8
Z9 8
U1 2
U2 32
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1549-9618
J9 J CHEM THEORY COMPUT
JI J. Chem. Theory Comput.
PD JAN
PY 2013
VL 9
IS 1
BP 73
EP 83
DI 10.1021/ct300718x
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 068PM
UT WOS:000313378700011
PM 26589011
ER
PT J
AU Gaenko, A
Windus, TL
Sosonkina, M
Gordon, MS
AF Gaenko, Alexander
Windus, Theresa L.
Sosonkina, Masha
Gordon, Mark S.
TI Design and Implementation of Scientific Software Components to Enable
Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method
SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION
LA English
DT Article
ID QUANTUM-CHEMISTRY; MOLECULAR-ORBITALS; CHARGE-TRANSFER; ENERGIES; STATE;
PI
AB The design and development of scientific software components to provide an interface to the effective fragment potential (EFP) methods are reported. Multiscale modeling of physical and chemical phenomena demands the merging of software packages developed by research groups in significantly different fields. Componentization offers an efficient way to realize new high performance scientific methods by combining the best models available in different software packages without a need for package readaptation after the initial componentization is complete. The EFP method is an efficient electronic structure theory based model potential that is suitable for predictive modeling of intermolecular interactions in large molecular systems, such as liquids, proteins, atmospheric aerosols, and nanoparticles, with an accuracy that is comparable to that of correlated ab initio methods. The developed components make the EFP functionality accessible for any scientific component-aware software package. The performance of the component is demonstrated on a protein interaction model, and its accuracy is compared with results obtained with coupled cluster methods.
C1 [Gaenko, Alexander; Windus, Theresa L.; Sosonkina, Masha; Gordon, Mark S.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
RP Gordon, MS (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
EM mark@si.msg.chem.iastate.edu
FU U.S. Department of Energy Scientific Discovery Through Advanced
Computing (SciDAC) grant
FX This work was supported by a U.S. Department of Energy Scientific
Discovery Through Advanced Computing (SciDAC) grant to the Ames
Laboratory. Helpful discussions with Dr. David Bernhold are gratefully
acknowledged.
NR 43
TC 2
Z9 2
U1 2
U2 31
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 JAN
PY 2013
VL 9
IS 1
BP 222
EP 231
DI 10.1021/ct300614z
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 068PM
UT WOS:000313378700026
PM 26589025
ER
PT J
AU Riccardi, D
Guo, HB
Parks, JM
Gu, BH
Liang, LY
Smith, JC
AF Riccardi, Demian
Guo, Hao-Bo
Parks, Jerry M.
Gu, Baohua
Liang, Liyuan
Smith, Jeremy C.
TI Cluster-Continuum Calculations of Hydration Free Energies of Anions and
Group 12 Divalent Cations
SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION
LA English
DT Article
ID ELECTRONIC-STRUCTURE CALCULATIONS; SOLVATION FREE-ENERGIES;
DENSITY-FUNCTIONAL THEORY; METAL-BINDING AFFINITY; QUASI-CHEMICAL
THEORY; AB-INITIO; WATER CLUSTERS; BASIS-SETS; MOLECULAR CALCULATIONS;
SOLVENT CALCULATIONS
AB Understanding aqueous phase processes involving group 12 metal cations is relevant to both environmental and biological sciences. Here, quantum chemical methods and polarizable continuum models are used to compute the hydration free energies of a series of divalent group 12 metal cations (Zn2+, Cd2+, and Hg2+) together with Cu2+ and the anions OH-, SH-, Cl-, and F-. A cluster-continuum method is employed, in which gas-phase clusters of the ion and explicit solvent molecules are immersed in a dielectric continuum. Two approaches to define the size of the solute-water cluster are compared, in which the number of explicit waters used is either held constant or determined variationally as that of the most favorable hydration free energy. Results obtained with various polarizable continuum models are also presented. Each leg of the relevant thermodynamic cycle is analyzed in detail to determine how different terms contribute to the observed mean signed error (MSE) and the standard deviation of the error (STDEV) between theory and experiment. The use of a constant number of water molecules for each set of ions is found to lead to predicted relative trends that benefit from error cancellation. Overall, the best results are obtained with MP2 and the Solvent Model D polarizable continuum model (SMD), with eight explicit water molecules for anions and 10 for the metal cations, yielding a STDEV of 2.3 kcal mol(-1) and MSE of 0.9 kcal mol(-1) between theoretical and experimental hydration free energies, which range from -72.4 kcal mol(-1) for SW to -505.9 kcal mol(-1) for Cu2+. Using B3PW91 with DFT-D3 dispersion corrections (B3PW91-D) and SMD yields a STDEV of 3.3 kcal mol(-1) and MSE of 1.6 kcal mol(-1), to which adding MP2 corrections from smaller divalent metal cation water molecule clusters yields very good agreement with the full MP2 results. Using B3PW91-D and SMD, with two explicit water molecules for anions and six for divalent metal cations, also yields reasonable agreement with experimental values, due in part to fortuitous error cancellation associated with the metal cations. Overall, the results indicate that the careful application of quantum chemical cluster-continuum methods provides valuable insight into aqueous ionic processes that depend on both local and long-range electrostatic interactions with the solvent.
C1 [Riccardi, Demian; Guo, Hao-Bo; Parks, Jerry M.; Smith, Jeremy C.] Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, Oak Ridge, TN 37831 USA.
[Riccardi, Demian; Smith, Jeremy C.] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA.
[Gu, Baohua; Liang, Liyuan] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP Smith, JC (reprint author), Oak Ridge Natl Lab, UT ORNL Ctr Mol Biophys, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.
EM smithjc@ornl.gov
RI Parks, Jerry/B-7488-2009; Guo, Hao-Bo/B-7486-2009; Liang,
Liyuan/O-7213-2014; Gu, Baohua/B-9511-2012; smith, jeremy/B-7287-2012
OI Parks, Jerry/0000-0002-3103-9333; Guo, Hao-Bo/0000-0003-1321-1758;
Liang, Liyuan/0000-0003-1338-0324; Gu, Baohua/0000-0002-7299-2956;
smith, jeremy/0000-0002-2978-3227
FU Office of Biological and Environmental Research, U.S. Department of
Energy (DOE); U.S. DOE [DE-AC05-00OR22725]; Office of Science of the
U.S. DOE [DE-AC02-05CH11231]
FX We thank the reviewers for helpful suggestions. This work was conducted
as part of the mercury Scientific Focus Area research program at Oak
Ridge National Laboratory (ORNL), which is sponsored by the Subsurface
Biogeochemical Research Program, Office of Biological and Environmental
Research, U.S. Department of Energy (DOE). ORNL is managed by UT
Battelle, LLC for U.S. DOE under contract DE-AC05-00OR22725. This
research used resources of the National Energy Research Scientific
Computing Center, which is supported by the Office of Science of the
U.S. DOE under Contract No. DE-AC02-05CH11231.
NR 91
TC 16
Z9 16
U1 3
U2 65
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 JAN
PY 2013
VL 9
IS 1
BP 555
EP 569
DI 10.1021/ct300296k
PG 15
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 068PM
UT WOS:000313378700057
PM 26589054
ER
PT J
AU Gumbart, JC
Roux, B
Chipot, C
AF Gumbart, James C.
Roux, Benoit
Chipot, Christophe
TI Standard Binding Free Energies from Computer Simulations: What Is the
Best Strategy?
SO JOURNAL OF CHEMICAL THEORY AND COMPUTATION
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; ABSOLUTE FREE-ENERGY; HISTOGRAM ANALYSIS
METHOD; LIGAND-BINDING; THERMODYNAMIC INTEGRATION; AQUEOUS-SOLUTION;
ABL-SH3 DOMAIN; T4 LYSOZYME; MEAN FORCE; AFFINITY
AB Accurate prediction of standard binding free energies describing protein ligand association remains a daunting computational endeavor. This challenge is rooted to a large extent in the considerable changes in conformational, translational, and rotational entropies underlying the binding process that atomistic simulations cannot easily sample. In spite of significant methodological advances, reflected in a continuously improving agreement with experiment, a characterization of alternate strategies aimed at measuring binding affinities, notably their respective advantages and drawbacks, is somewhat lacking. Here, two distinct avenues to determine the standard binding free energy are compared in the case of a short, proline-rich peptide associating to the Src homology domain 3 of tyrosine kinase Abl. These avenues, one relying upon alchemical transformations and the other on potentials of mean force (PMFs), invoke a series of geometrical restraints acting on collective variables designed to alleviate sampling limitations inherent to classical molecular dynamics simulations. The experimental binding free energy of Delta G(bind) = -7.99 kcal/niol is well reproduced by the two strategies developed herein, with Delta G(bind) = -7.7 for the alchemical route and Delta G(bind) = -7.8 kcal/mol for the alternate PMF-based route. In detailing the underpinnings of these numerical strategies devised for the accurate determination of standard binding free energies, many practical elements of the proposed rigorous, conceptual framework are clarified, thereby paving way to tackle virtually any recognition and association phenomenon.
C1 [Gumbart, James C.; Roux, Benoit] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA.
[Chipot, Christophe] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA.
[Roux, Benoit] Univ Chicago, Dept Biochem & Mol Biol, Chicago, IL 60637 USA.
[Roux, Benoit] Univ Chicago, Gordon Ctr Integrat Sci, Chicago, IL 60637 USA.
[Chipot, Christophe] Univ Lorraine, Equipe Dynam Assemblages Membranaires, UMR 7565, F-54506 Vandoeuvre Les Nancy, France.
RP Roux, B (reprint author), Argonne Natl Lab, Biosci Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM roux@uchicago.edu; chipot@ks.uiuc.edu
FU France and Chicago Collaborating in the Sciences (FACCTS) Center;
National Science Foundation (NSF) [MCB-0920261, OCI-1053575]; National
Institute of Health [R01-CA093577]; Argonne National Laboratory
FX The authors are grateful to the France and Chicago Collaborating in the
Sciences (FACCTS) Center for their support. The research is funded by
grant MCB-0920261 from the National Science Foundation (NSF) and by
grant R01-CA093577 from the National Institute of Health (BR).
Simulations were carried out using the Extreme Science and Engineering
Discovery Environment (XSEDE), which is supported by NSF grant number
OCI-1053575. The Centre Informatique National de l'Enseignement
Superieur, Montpellier, is also gratefully acknowledged for generous
provision of computer time. J.C.G. is supported by a Director's
Postdoctoral Fellowship from Argonne National Laboratory.
NR 75
TC 80
Z9 80
U1 8
U2 130
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 JAN
PY 2013
VL 9
IS 1
BP 794
EP 802
DI 10.1021/ct3008099
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 068PM
UT WOS:000313378700079
PM 23794960
ER
PT J
AU Zarzycki, J
Axen, SD
Kinney, JN
Kerfeld, CA
AF Zarzycki, Jan
Axen, Seth D.
Kinney, James N.
Kerfeld, Cheryl A.
TI Cyanobacterial-based approaches to improving photosynthesis in plants
SO JOURNAL OF EXPERIMENTAL BOTANY
LA English
DT Review
DE Carbon dioxide fixation; carbonic anhydrase; carboxysomes;
cyanobacteria; photorespiration; photosynthesis; RubisCO; RubisCO
activase
ID CARBOXYSOMAL CARBONIC-ANHYDRASE; RIBULOSE-BISPHOSPHATE CARBOXYLASE;
SYNECHOCOCCUS PCC7942 REVEALS; CO2 CONCENTRATING MECHANISMS; STRAIN PCC
7942; RUBISCO ACTIVASE; RIBULOSE-1,5-BISPHOSPHATE CARBOXYLASE; NDH-1
COMPLEXES; HALOTHIOBACILLUS-NEAPOLITANUS; STIMULATES PHOTOSYNTHESIS
AB Plants rely on the CalvinBenson (CB) cycle for CO2 fixation. The key carboxylase of the CB cycle is ribulose-1,5-bisphosphate carboxylase/oxygenase (RubisCO). Efforts to enhance carbon fixation in plants have traditionally focused on RubisCO or on approaches that can help to remedy RubisCO's undesirable traits: its low catalytic efficiency and photorespiration. Towards reaching the goal of improving plant photosynthesis, cyanobacteria may be instrumental. Because of their evolutionary relationship to chloroplasts, they represent ideal model organisms for photosynthesis research. Furthermore, the molecular understanding of cyanobacterial carbon fixation provides a rich source of strategies that can be exploited for the bioengineering of chloroplasts. These strategies include the cyanobacterial carbon concentrating mechanism (CCM), which consists of active and passive transporter systems for inorganic carbon and a specialized organelle, the carboxysome. The carboxysome encapsulates RubisCO together with carbonic anhydrase in a protein shell, resulting in an elevated CO2 concentration around RubisCO. Moreover, cyanobacteria differ from plants in the isoenzymes involved in the CB cycle and the photorespiratory pathways as well as in mechanisms that can affect the activity of RubisCO. In addition, newly available cyanobacterial genome sequence data from the CyanoGEBA project, which has more than doubled the amount of genomic information available for cyanobacteria, increases our knowledge on the CCM and the occurrence and distribution of genes of interest.
C1 [Zarzycki, Jan; Axen, Seth D.; Kinney, James N.; Kerfeld, Cheryl A.] Joint Genome Inst, Dept Energy, Walnut Creek, CA 94598 USA.
[Kerfeld, Cheryl A.] Univ Calif Berkeley, Dept Plant & Microbial Biol, Berkeley, CA 94720 USA.
RP Kerfeld, CA (reprint author), Joint Genome Inst, Dept Energy, 2800 Mitchell Dr, Walnut Creek, CA 94598 USA.
EM ckerfeld@lbl.gov
FU Office of Science of the US Department of Energy [DE-AC02 05CH11231];
National Science Foundation [EF1105897]
FX The work conducted by the US Department of Energy Joint Genome Institute
is supported by the Office of Science of the US Department of Energy
(contract no. DE-AC02 05CH11231) and by the National Science Foundation
(grant no. EF1105897).
NR 87
TC 48
Z9 51
U1 7
U2 87
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0022-0957
J9 J EXP BOT
JI J. Exp. Bot.
PD JAN
PY 2013
VL 64
IS 3
SI SI
BP 787
EP 798
DI 10.1093/jxb/ers294
PG 12
WC Plant Sciences
SC Plant Sciences
GA 078WA
UT WOS:000314129600008
PM 23095996
ER
PT J
AU Alexander, L
Hoyt, C
Michalczyk, R
Wu, RL
Thorn, DL
Silks, LA
AF Alexander, Lisa
Hoyt, Caroline
Michalczyk, Ryszard
Wu, Ruilian
Thorn, Dave L.
Silks, L. A. 'Pete'
TI Gram-scale synthesis and efficient purification of 13C-labeled
levoglucosan from 13C glucose
SO JOURNAL OF LABELLED COMPOUNDS & RADIOPHARMACEUTICALS
LA English
DT Article
DE carbon-13 labeled; levoglucosan; 1; 6-anhydroglucose; large scale
AB 13C-Labeled levoglucosan has been synthesized and purified in good yield, and on the gram scale in one step from commercially available 13C glucose. This one-step protocol uses 2-chloro-1,3-dimethylimidazolinium chloride that serves to selectively activate the anomeric carbon toward substitution reactions. The labeled glucose is then smoothly converted to the anhydroglucose. Purification is efficiently achieved on large scale by chromatography on silica gel.
C1 [Alexander, Lisa; Hoyt, Caroline; Michalczyk, Ryszard; Wu, Ruilian; Thorn, Dave L.; Silks, L. A. 'Pete'] Los Alamos Natl Lab, Biosci Div, Bioenergy & Environm Sci Grp B8, Los Alamos, NM 87544 USA.
RP Silks, LA (reprint author), Los Alamos Natl Lab, Biosci Div, Bioenergy & Environm Sci Grp B8, MS E529, Los Alamos, NM 87544 USA.
EM pete-silks@lanl.gov
OI Silks, Pete/0000-0002-2993-5630; Michalczyk, Ryszard/0000-0001-8839-6473
FU Los Alamos National Laboratory LDRD [20100160ER]; National Alliance for
Biomass Conversion (NABC)
FX We would like to thank the Los Alamos National Laboratory LDRD program
(20100160ER) and the National Alliance for Biomass Conversion (NABC) for
financial support.
NR 4
TC 2
Z9 2
U1 0
U2 14
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0362-4803
J9 J LABELLED COMPD RAD
JI J. Label. Compd. Radiopharm.
PD JAN
PY 2013
VL 56
IS 1
BP 27
EP 29
DI 10.1002/jlcr.2978
PG 3
WC Biochemical Research Methods; Chemistry, Medicinal; Chemistry,
Analytical
SC Biochemistry & Molecular Biology; Pharmacology & Pharmacy; Chemistry
GA 078AN
UT WOS:000314070600007
PM 24285138
ER
PT J
AU Arienti, M
Li, X
Soteriou, MC
Eckett, CA
Sussman, M
Jensen, RJ
AF Arienti, M.
Li, X.
Soteriou, M. C.
Eckett, C. A.
Sussman, M.
Jensen, R. J.
TI Coupled Level-Set/Volume-of-Fluid Method for Simulation of Injector
Atomization
SO JOURNAL OF PROPULSION AND POWER
LA English
DT Article; Proceedings Paper
CT 46th AIAA/ASME/SAE/ASEE Joint Propulsion Conference and Exhibit
CY JUL 25-29, 2010
CL Nashville, TN
SP AIAA, ASME, SAE, ASEE, Israel Minist Sci, Culture & Sport
ID INSTABILITY; FLOWS; SET
AB This paper presents results of a multiphase computational fluid dynamics code using a coupled level-set/volume-of-fluid method to simulate liquid atomization. This interface-capturing approach combines the mass conservation properties of the volume-of-fluid method with the accurate surface reconstruction properties of the level-set method, and it includes surface tension as a volume force calculated with second-order accuracy. Developed by one of the authors, the multiphase code builds upon the combined level-set/volume-of-fluid methodology to enable bubbly flow, liquid breakup, and phase-change simulations. The extension presented in this paper couples a Lagrangian dispersed phase model for postbreakup tracking of droplets with block-structured adaptive mesh refinement on the Eulerian grid. Under an appropriate set of criteria, the transfer of droplets representation from the Eulerian to the Lagrangian discretization enables the simulation of sprays on larger domains and for longer physical times without degrading the overall accuracy of the calculation. A demonstration for like-on-like jet impingement of relevance to cold startup of liquid rocket engines is presented here at low, moderate, and high injection velocities, including validation with experimental data.
C1 [Arienti, M.] Sandia Natl Labs, Thermal Fluid Sci & Engn Dept, Livermore, CA 94550 USA.
[Li, X.] United Technol Res Ctr, E Hartford, CT 06108 USA.
[Soteriou, M. C.] United Technol Res Ctr, Thermal & Fluid Sci Dept, E Hartford, CT 06108 USA.
[Eckett, C. A.] Pratt & Whitney, Adv Programs & Technol, E Hartford, CT 06108 USA.
[Sussman, M.] Florida State Univ, Dept Math, Tallahassee, FL 32306 USA.
[Jensen, R. J.] Pratt & Whitney Rocketdyne, Canoga Pk, CA 91309 USA.
RP Arienti, M (reprint author), Sandia Natl Labs, Thermal Fluid Sci & Engn Dept, Livermore, CA 94550 USA.
NR 23
TC 10
Z9 10
U1 0
U2 26
PU AMER INST AERONAUTICS ASTRONAUTICS
PI RESTON
PA 1801 ALEXANDER BELL DRIVE, STE 500, RESTON, VA 22091-4344 USA
SN 0748-4658
EI 1533-3876
J9 J PROPUL POWER
JI J. Propul. Power
PD JAN-FEB
PY 2013
VL 29
IS 1
BP 147
EP 157
DI 10.2514/1.B34198
PG 11
WC Engineering, Aerospace
SC Engineering
GA 081OQ
UT WOS:000314331900015
ER
PT J
AU Ogden, MD
Sinkov, SI
Nilson, M
Lumetta, GJ
Hancock, RD
Nash, KL
AF Ogden, Mark D.
Sinkov, Serguei I.
Nilson, Mikael
Lumetta, Gregg J.
Hancock, Robert D.
Nash, Kenneth L.
TI Complexation of Am(III) and Nd(III) by
1,10-Phenanthroline-2,9-Dicarboxylic Acid
SO JOURNAL OF SOLUTION CHEMISTRY
LA English
DT Article
DE Am(III); Nd(III); 1,10-Phenanthroline-2,9-diacetic acid; Stability
constants; Ligand preorganization
ID ION; SEPARATION; AFFINITY
AB The complexant 1,10-phenanthroline-2,9-dicarboxylic acid (PDA) is a planar tetradentate ligand that is more preorganized for metal complexation than its unconstrained analogue ethylendiiminodiacetic acid (EDDA). Furthermore, the backbone nitrogen atoms of PDA are aromatic, hence are softer than the aliphatic amines of EDDA. It has been hypothesized that PDA will selectively bond to trivalent actinides over lanthanides. In this report, the results of spectrophotometric studies of the complexation of Nd(III) and Am(III) by PDA are reported. Because the complexes are moderately stable, it was necessary to conduct these titrations using competitive equilibrium methods, competitive cation complexing between PDA and diethylenetriaminepentaacetic acid, and competition between ligand protonation and complex formation. Stability constants and ligand protonation constants were determined at 0.1 mol center dot L-1 ionic strength and at 0.5 mol center dot L-1 ionic strength nitrate media at 21 +/- A 1 A degrees C. The stability constants are lower than those predicted from first principles and speciation calculations indicate that Am3+ selectivity over Nd3+ is less than that exhibited by 1,10-phenanthroline.
C1 [Ogden, Mark D.; Nilson, Mikael; Nash, Kenneth L.] Washington State Univ, Dept Chem, Pullman, WA 99164 USA.
[Sinkov, Serguei I.; Lumetta, Gregg J.] Pacific NW Natl Lab, Richland, WA 99354 USA.
[Hancock, Robert D.] Univ N Carolina Wilmington, Dept Chem & Biochem, Wilmington, NC 28403 USA.
RP Nash, KL (reprint author), Washington State Univ, Dept Chem, POB 644630, Pullman, WA 99164 USA.
EM mark.ogden@ansto.gov.au; knash@wsu.edu
FU U.S. Department of Energy; Office of Nuclear Energy; Nuclear Energy
Research Initiative Consortium (NERI-C) program [DE-FG07-07ID14896]
FX This research was conducted at WSU, UNC-W, and PNNL with funding
provided by the U.S. Department of Energy, Office of Nuclear Energy,
Nuclear Energy Research Initiative Consortium (NERI-C) program under
project number DE-FG07-07ID14896.
NR 16
TC 8
Z9 8
U1 1
U2 37
PU SPRINGER/PLENUM PUBLISHERS
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0095-9782
J9 J SOLUTION CHEM
JI J. Solut. Chem.
PD JAN
PY 2013
VL 42
IS 1
BP 211
EP 225
DI 10.1007/s10953-012-9940-2
PG 15
WC Chemistry, Physical
SC Chemistry
GA 082AV
UT WOS:000314365000016
ER
PT J
AU Insepov, Z
Norem, J
AF Insepov, Zeke
Norem, Jim
TI Can surface cracks and unipolar arcs explain breakdown and gradient
limits?
SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
LA English
DT Article
ID VACUUM
AB The authors argue that the physics of unipolar arcs and surface cracks can help understand rf breakdown and vacuum arc data. They outline a model of the basic mechanisms involved in breakdown and explore how the physics of unipolar arcs and cracks can simplify the picture of breakdown and gradient limits in accelerators, tokamaks as well as laser ablation, micrometeorites, and other applications. Cracks are commonly seen in SEM images of arc damage and they are produced as the liquid metal cools. They can produce the required field enhancements to explain field emission data and can produce mechanical failure of the surface that would trigger breakdown events. Unipolar arcs can produce currents sufficient to short out rf structures, and can cause the sort of damage seen in SEM images. They should be unstable, and possibly self-quenching, as seen in optical fluctuations and surface damage. The authors describe some details and consider the predictions of this simple model. (C) 2013 American Vacuum Society. [http://dx.doi.org/10.1116/1.4766929]
C1 [Insepov, Zeke; Norem, Jim] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Insepov, Z (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM norem@anl.gov
RI Insepov, Zinetula/L-2095-2013
OI Insepov, Zinetula/0000-0002-8079-6293
FU U.S. Department of Energy Office of High Energy Physics
[DE-AC02-06CH11357]
FX The authors thank the staff of the Accelerator and Technical Divisions
at Fermi lab and the Muon Accelerator Program (MAP) for supporting and
maintaining the MAP experimental program in the MTA experimental area.
The work at UChicago Argonne, LLC, Operator of Argonne National
Laboratory, Argonne was supported by the U.S. Department of Energy
Office of High Energy Physics under Contract No. DE-AC02-06CH11357.
Figure 3, taken by T. Proslier, was obtained at the Electron Microscopy
Center at Argonne National Laboratory, which was supported by the U.S.
Department of Energy, Office of Science.
NR 32
TC 8
Z9 10
U1 2
U2 14
PU A V S AMER INST PHYSICS
PI MELVILLE
PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA
SN 0734-2101
J9 J VAC SCI TECHNOL A
JI J. Vac. Sci. Technol. A
PD JAN-FEB
PY 2013
VL 31
IS 1
AR 011302
DI 10.1116/1.4766929
PG 10
WC Materials Science, Coatings & Films; Physics, Applied
SC Materials Science; Physics
GA 076BK
UT WOS:000313931300003
ER
PT J
AU Tobin, JA
Yu, SW
Chung, BW
Ryzhkov, MV
Mirmelstein, A
AF Tobin, J. A.
Yu, S. -W.
Chung, B. W.
Ryzhkov, M. V.
Mirmelstein, A.
TI Direct comparison of spectroscopic data with cluster calculations of
plutonium dioxide and uranium dioxide
SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A
LA English
DT Article
ID ADVANCED LIGHT-SOURCE; ELECTRONIC-STRUCTURE; BEAMLINE; ACTINIDE
AB The density of states predicted by cluster calculations of PuO2 and UO2 is directly compared to the results from soft x-ray spectroscopy. Remarkably good agreement between the experimentally measured spectroscopic peaks and the calculated density of states of the central part of the cluster is observed. (C) 2013 American Vacuum Society. [http://dx.doi.org/10.1116/1.4772959]
C1 [Tobin, J. A.; Yu, S. -W.; Chung, B. W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
[Ryzhkov, M. V.] Russian Acad Sci, Inst Solid State Chem, Ural Div, Ekaterinburg, Russia.
[Mirmelstein, A.] EI Zababakhin Inst Tech Phys VNIITF, Russian Fed Nucl Ctr, Dept Expt Phys, Snezhinsk, Russia.
RP Tobin, JA (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM Tobin1@LLNL.Gov
RI Chung, Brandon/G-2929-2012
FU U.S. Department of Energy, National Nuclear Security Administration
[DE-AC52-07NA27344]; DOE Office of Science, Office of Basic Energy
Science, Division of Materials Science and Engineering; LLNL [B590089];
VNIITF [B590089]; DOE Office of Science, Office of Basic Energy Science
FX Lawrence Livermore National Laboratory is operated by Lawrence Livermore
National Security, LLC, for the U.S. Department of Energy, National
Nuclear Security Administration under Contract No. DE-AC52-07NA27344.
J.G.T. and S.-W.Y. were supported by the DOE Office of Science, Office
of Basic Energy Science, Division of Materials Science and Engineering.
Work at the RAS and VNIITF was supported in part by Contract B590089
between LLNL and VNIITF. The Advanced Light Source (ALS) in Berkeley and
the Stanford Synchrotron Radiation Laboratory are supported by the DOE
Office of Science, Office of Basic Energy Science.
NR 14
TC 1
Z9 1
U1 2
U2 21
PU A V S AMER INST PHYSICS
PI MELVILLE
PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA
SN 0734-2101
J9 J VAC SCI TECHNOL A
JI J. Vac. Sci. Technol. A
PD JAN-FEB
PY 2013
VL 31
IS 1
AR 013001
DI 10.1116/1.4772959
PG 3
WC Materials Science, Coatings & Films; Physics, Applied
SC Materials Science; Physics
GA 076BK
UT WOS:000313931300009
ER
PT J
AU Ma, RM
Oulton, RF
Sorger, VJ
Zhang, X
AF Ma, Ren-Min
Oulton, Rupert F.
Sorger, Volker J.
Zhang, Xiang
TI Plasmon lasers: coherent light source at molecular scales
SO LASER & PHOTONICS REVIEWS
LA English
DT Review
DE Surface plasmon; laser; nanophotonics; ultrafast; miniaturization
ID ENHANCED RAMAN-SCATTERING; CRYSTAL NANOCAVITY LASER; SURFACE-EMITTING
LASERS; SPONTANEOUS EMISSION; MICROCAVITY LASERS; WAVE-GUIDES;
QUANTUM-DOT; MU-M; LASING CHARACTERISTICS; NEAR-FIELD
AB Plasmon lasers are a new class of coherent optical frequency electromagnetic wave amplifiers that deliver intense, coherent and directional surface plasmons well below the diffraction barrier. The strongly confined electric fields in plasmon lasers can enhance significantly light-matter interactions and bring fundamentally new capabilities to bio-sensing, data storage, photolithography and optical communications.
C1 [Ma, Ren-Min; Oulton, Rupert F.; Sorger, Volker J.; Zhang, Xiang] Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr, Berkeley, CA 94720 USA.
[Zhang, Xiang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Oulton, Rupert F.] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, London SW7 2AZ, England.
RP Zhang, X (reprint author), Univ Calif Berkeley, NSF Nanoscale Sci & Engn Ctr, 3112 Etcheverry Hall, Berkeley, CA 94720 USA.
EM xiang@berkeley.edu
RI Zhang, Xiang/F-6905-2011
FU Multidisciplinary University Research Initiative grant (Air Force Office
of Scientific Research) [FA9550-10-1-0264]
FX This work was supported by a Multidisciplinary University Research
Initiative grant (Air Force Office of Scientific Research,
FA9550-10-1-0264).
NR 110
TC 78
Z9 81
U1 12
U2 202
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA POSTFACH 101161, 69451 WEINHEIM, GERMANY
SN 1863-8880
EI 1863-8899
J9 LASER PHOTONICS REV
JI Laser Photon. Rev.
PD JAN
PY 2013
VL 7
IS 1
BP 1
EP 21
DI 10.1002/lpor.201100040
PG 21
WC Optics; Physics, Applied; Physics, Condensed Matter
SC Optics; Physics
GA 077TQ
UT WOS:000314051300003
ER
PT J
AU Raimunda, D
Padilla-Benavides, T
Vogt, S
Boutigny, S
Tomkinson, KN
Finney, LA
Arguello, JM
AF Raimunda, Daniel
Padilla-Benavides, Teresita
Vogt, Stefan
Boutigny, Sylvain
Tomkinson, Kaleigh N.
Finney, Lydia A.
Argueello, Jose M.
TI Periplasmic response upon disruption of transmembrane Cu transport in
Pseudomonas aeruginosa
SO METALLOMICS
LA English
DT Article
ID COPPER HOMEOSTASIS; ESCHERICHIA-COLI; PROTEIN; ATPASES; AZURIN;
SPECTROSCOPY; RESPIRATION; TOLERANCE; MECHANISM; REDUCTASE
AB Pseudomonas aeruginosa, an opportunistic pathogen, has two transmembrane Cu+ transport ATPases, CopA1 and CopA2. Both proteins export cytoplasmic Cu+ into the periplasm and mutation of either gene leads to attenuation of virulence. CopA1 is required for maintaining cytoplasmic copper levels, while CopA2 provides copper for cytochrome c oxidase assembly. We hypothesized that transported Cu+ ions would be directed to their destination via specific periplasmic partners and disruption of transport should affect the periplasmic copper homeostasis. Supporting this, mutation of either ATPase gene led to large increments in periplasmic cuproprotein levels. Toward identifying the proteins participating in this cellular response the periplasmic metalloproteome was resolved in non-denaturing bidimensional gel electrophoresis, followed by X-ray fluorescence visualization and identification by mass-spectrometry. A single spot containing the electron shuttle protein azurin was responsible for the observed increments in cuproprotein contents. In agreement, lack of either Cu+-ATPase induced an increase in azu transcription. This is associated with an increase in the expression of anr and rpoS oxidative stress response regulators, rather than cueR, a copper sensing regulator. We propose that azurin overexpression and accumulation in the periplasm is part of the cellular response to cytoplasmic oxidative stress in P. aeruginosa.
C1 [Raimunda, Daniel; Padilla-Benavides, Teresita; Boutigny, Sylvain; Tomkinson, Kaleigh N.; Argueello, Jose M.] Worcester Polytech Inst, Dept Chem & Biochem, Worcester, MA 01605 USA.
[Vogt, Stefan; Finney, Lydia A.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Lemont, IL USA.
RP Arguello, JM (reprint author), Worcester Polytech Inst, Dept Chem & Biochem, Gateway Pk,100 Inst Rd, Worcester, MA 01605 USA.
EM arguello@wpi.edu
RI Arguello, Jose/D-1997-2012; Padilla-Benavides, Teresita/K-1968-2012;
Vogt, Stefan/B-9547-2009; Vogt, Stefan/J-7937-2013
OI Arguello, Jose/0000-0003-3940-6297; Vogt, Stefan/0000-0002-8034-5513;
Vogt, Stefan/0000-0002-8034-5513
FU Department of Energy, Office of Science [DE-AC-02-06CH11357]; NSF
[MCB-0743901]
FX The use of the Advanced Photon Source was supported by the Department of
Energy, Office of Science Contract DE-AC-02-06CH11357. This work was
supported by NSF grant MCB-0743901 (JMA). The authors thank Evan Maxey
for his assistance in optimizing the instrumentation for this work in
its new home at 8-BM-B and Robert Le for helping with sample
preparations for XRF.
NR 35
TC 8
Z9 8
U1 0
U2 19
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1756-5901
J9 METALLOMICS
JI Metallomics
PY 2013
VL 5
IS 2
BP 144
EP 151
DI 10.1039/c2mt20191g
PG 8
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 080UI
UT WOS:000314268900005
PM 23354150
ER
PT J
AU Guevara, G
Bonito, G
Trappe, JM
Cazares, E
Williams, G
Healy, RA
Schadt, C
Vilgalys, R
AF Guevara, Gonzalo
Bonito, Gregory
Trappe, James M.
Cazares, Efren
Williams, Gwendolyn
Healy, Rosanne A.
Schadt, Christopher
Vilgalys, Rytas
TI New North American truffles (Tuber spp.) and their ectomycorrhizal
associations
SO MYCOLOGIA
LA English
DT Article
DE Ascomycota; ectomycorrhizae; hypogeous fungi; Pezizales; Pezizomycetes;
phylogeny
ID HYPOGEOUS FUNGI; MEXICO; IDENTIFICATION; PHYLOGENY; DIVERSITY;
SEQUENCES; FORESTS; TREES; DNA
AB Recent surveys of belowground fungal biodiversity in Mexico and USA have revealed many undescribed truffle species, including many in the genus Tuber. Here we describe seven new species: Tuber beyerlei, T. castilloi, T. guevarai, T. lauryi, T. mexiusanum, T. miquihuanense and T. walkeri. Phylogenetic analyses place these species within the Maculatum group, an understudied clade of small truffles with little apparent economic value. These species are among the more taxonomically challenging in the genus. We collected Tuber castilloi, T. mexiusanum and T. guevarai as fruit bodies and ectomycorrhizae on Quercus spp. in forests of eastern Mexico. Tuber mexiusanum has a particularly broad geographic range, being collected in eastern USA under Populus deltoides and in Minnesota and Iowa in mixed hardwood forests. T. walkeri is described from the upper midwestern USA, and T. lauryi and T. beyerlei occur in the western USA.
C1 [Guevara, Gonzalo] Inst Tecnol Cd Victoria, Cd Victoria 87010, Tamaulipas, Mexico.
[Bonito, Gregory; Williams, Gwendolyn; Vilgalys, Rytas] Duke Univ, Dept Biol, Durham, NC 27708 USA.
[Trappe, James M.; Cazares, Efren] Oregon State Univ, Dept Forest Ecosyst & Soc, Corvallis, OR 97331 USA.
[Healy, Rosanne A.] Univ Minnesota, Dept Plant Biol Sci, St Paul, MN 55108 USA.
[Schadt, Christopher] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
RP Bonito, G (reprint author), Duke Univ, Dept Biol, Durham, NC 27708 USA.
EM gmb2@duke.edu
RI Schadt, Christopher/B-7143-2008;
OI Schadt, Christopher/0000-0001-8759-2448; Vilgalys,
Rytas/0000-0001-8299-3605
FU DGEST (Direccion General de Educacion Superior Tecnologica); SES;
ANUIES; CONACyT; National Science Foundation [DBI-0098534]; U.S. Forest
Service, Pacific Northwest Research Station; Department of Energy,
Office of Biological and Environmental Research, Genome Science Program;
Iowa Science Foundation; Minnesota Department of Natural Resources
FX The senior author thanks the DGEST (Direccion General de Educacion
Superior Tecnologica, SES, ANUIES and CONACyT) for financially
supporting this research. Participation by Efren Cazares and James
Trappe was supported by National Science Foundation award DBI-0098534
and the U.S. Forest Service, Pacific Northwest Research Station. Gregory
Bonito, Rytas Vilgalys and Christopher Schadt were supported through the
Department of Energy, Office of Biological and Environmental Research,
Genome Science Program. Rosanne Healy was supported by the Iowa Science
Foundation and the Minnesota Department of Natural Resources. We thank
Hannah Reynolds for generating sequence data on Tuber ectomycorrhizae of
Populus, Jesus Garcia for loans of Tuber specimens. These herbaria
generously accessioned and curated our collections: Duke University,
Durham, North Carolina (DUKE); Instituto Tecnologico de Ciudad Victoria,
Mexico (ITCV); Iowa State University, Ames (ISC); Oregon State
University, Corvallis (OSC); University of Minnesota, Ames (MIN).
NR 39
TC 14
Z9 14
U1 1
U2 24
PU ALLEN PRESS INC
PI LAWRENCE
PA 810 E 10TH ST, LAWRENCE, KS 66044 USA
SN 0027-5514
J9 MYCOLOGIA
JI Mycologia
PD JAN-FEB
PY 2013
VL 105
IS 1
BP 194
EP 209
DI 10.3852/12-087
PG 16
WC Mycology
SC Mycology
GA 082JB
UT WOS:000314387000016
PM 22962353
ER
PT J
AU Wang, ML
Saha, J
Hada, M
Anderson, JA
Pluth, JM
O'Neill, P
Cucinotta, FA
AF Wang, Minli
Saha, Janapriya
Hada, Megumi
Anderson, Jennifer A.
Pluth, Janice M.
O'Neill, Peter
Cucinotta, Francis A.
TI Novel Smad proteins localize to IR-induced double-strand breaks:
interplay between TGF beta and ATM pathways
SO NUCLEIC ACIDS RESEARCH
LA English
DT Article
ID DNA-DAMAGE RESPONSE; GROWTH-FACTOR; IONIZING-RADIATION; GAMMA-H2AX FOCI;
MESENCHYMAL TRANSITION; SIGNALING PATHWAYS; HEAVY-IONS; DSB REPAIR;
IN-SITU; ACTIVATION
AB Cellular damage from ionizing radiation (IR) is in part due to DNA damage and reactive oxygen species, which activate DNA damage response (DDR) and cytokine signaling pathways, including the ataxia telangiectasia mutated (ATM) and transforming growth factor (TGF)beta/Smad pathways. Using classic double-strand breaks (DSBs) markers, we studied the roles of Smad proteins in DDR and the crosstalk between TGF beta and ATM pathways. We observed co-localization of phospho-Smad2 (pSmad2) and Smad7 with DSB repair proteins following low and high linear energy transfer (LET) radiation in human fibroblasts and epithelial cells. The decays of both foci were similar to that of gamma H2AX foci. Irradiation with high LET particles induced pSmad2 and Smad7 foci tracks indicating the particle trajectory through cells. pSmad2 foci were absent in S phase cells, while Smad7 foci were present in all phases of cell cycle. pSmad2 (but not Smad7) foci were completely abolished when ATM was depleted or inactivated. In contrast, a TGF beta receptor 1 (TGF beta R1) inhibitor abrogated Smad7, but not pSmad2 foci at DSBs sites. In summary, we suggest that Smad2 and Smad7 contribute to IR-induced DSB signaling in an ATM or TGF beta R1-dependent manner, respectively.
C1 [Wang, Minli; Saha, Janapriya; Hada, Megumi] USRA Div Life Sci, Houston, TX 77058 USA.
[Anderson, Jennifer A.; O'Neill, Peter] Univ Oxford, Gray Inst Radiat Oncol & Biol, Oxford OX3 7DQ, England.
[Pluth, Janice M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Cucinotta, FA (reprint author), NASA, Space Radiat Program, Lyndon B Johnson Space Ctr, Houston, TX 77058 USA.
EM francis.a.cucinotta@nasa.gov
FU NASA Space Radiation Program; US Department of Energy
[DE-AI02-10ER64969, DE-SC0002296]; NASA
FX The NASA Space Radiation Program and US Department of Energy
[DE-AI02-10ER64969 and DE-SC0002296]. Funding for open access charge:
NASA.
NR 53
TC 21
Z9 21
U1 0
U2 6
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0305-1048
J9 NUCLEIC ACIDS RES
JI Nucleic Acids Res.
PD JAN
PY 2013
VL 41
IS 2
BP 933
EP 942
DI 10.1093/nar/gks1038
PG 10
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 078SZ
UT WOS:000314121100029
PM 23221633
ER
PT J
AU Abramson, E
Imre, D
Beranek, J
Wilson, J
Zelenyuk, A
AF Abramson, Evan
Imre, Dan
Beranek, Josef
Wilson, Jacqueline
Zelenyuk, Alla
TI Experimental determination of chemical diffusion within secondary
organic aerosol particles
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ULTRAFINE PARTICLES; PHASE STATE; OZONOLYSIS; EVAPORATION; VOLATILITY;
PRECURSORS; ATMOSPHERE; MORPHOLOGY; EVOLUTION; DENSITY
AB Formation, properties, transformations, and temporal evolution of secondary organic aerosol (SOA) particles depend strongly on SOA phase. Recent experimental evidence from both our group and several others indicates that, in contrast to common models' assumptions, SOA constituents do not form a low-viscosity, well-mixed solution, yielding instead a semisolid phase with high, but undetermined, viscosity. We find that when SOA particles are made in the presence of vapors of semi-volatile hydrophobic compounds, such molecules become trapped in the particles' interiors and their subsequent evaporation rates and thus their rates of diffusion through the SOA can be directly obtained. Using pyrene as the tracer molecule and SOA derived from alpha-pinene ozonolysis, we find that it takes similar to 24 hours for half the pyrene to evaporate. Based on the observed pyrene evaporation kinetics we estimate a diffusivity of 2.5 x 10(-21) m(2) s(-1) for pyrene in SOA. Similar measurements on SOA doped with fluoranthene and phenanthrene yield diffusivities comparable to that of pyrene. Assuming a Stokes-Einstein relation, an approximate viscosity of 10(8) Pa s can be calculated for this SOA. Such a high viscosity is characteristic of tars and is consistent with published measurements of SOA particle bounce, evaporation kinetics, and the stability of two reverse-layered morphologies. We show that a viscosity of 10(8) Pa s implies coalescence times of minutes, consistent with the findings that SOA particles formed by coagulation are spherical on the relevant experimental timescales. Measurements on aged SOA particles doped with pyrene yield an estimated diffusivity similar to 3 times smaller, indicating that hardening occurs with time, which is consistent with the increase in SOA oligomer content, decrease in water uptake, and decrease in evaporation rates previously observed with aging.
C1 [Abramson, Evan] Univ Washington, Dept Earth & Space Sci, Seattle, WA 98195 USA.
[Imre, Dan] Imre Consulting, Richland, WA 99352 USA.
[Beranek, Josef; Wilson, Jacqueline; Zelenyuk, Alla] Pacific NW Natl Lab, Richland, WA 99354 USA.
RP Zelenyuk, A (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA.
EM alla.zelenyuk@pnnl.gov
OI abramson, evan/0000-0001-5278-0836
FU U. S. Department of Energy Office of Basic Energy Sciences, Chemical
Sciences, Geosciences, and Bioscience Division and Office of Biological
and Environmental Research (Atmospheric Research Program); Department of
Energy's Office of Biological and Environmental Research at Pacific
Northwest National Laboratory (PNNL); US Department of Energy by
Battelle Memorial Institute [DE-AC06-76RL0 1830]
FX This work was supported by the U. S. Department of Energy Office of
Basic Energy Sciences, Chemical Sciences, Geosciences, and Bioscience
Division and Office of Biological and Environmental Research
(Atmospheric Research Program). This research was performed in the
Environmental Molecular Sciences Laboratory, a national scientific user
facility sponsored by the Department of Energy's Office of Biological
and Environmental Research at Pacific Northwest National Laboratory
(PNNL). PNNL is operated by the US Department of Energy by Battelle
Memorial Institute under contract No. DE-AC06-76RL0 1830.
NR 38
TC 59
Z9 59
U1 6
U2 103
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 8
BP 2983
EP 2991
DI 10.1039/c2cp44013j
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 082BD
UT WOS:000314365800044
PM 23340901
ER
PT J
AU Chen, F
Tobimatsu, Y
Jackson, L
Nakashima, J
Ralph, J
Dixon, RA
AF Chen, Fang
Tobimatsu, Yuki
Jackson, Lisa
Nakashima, Jin
Ralph, John
Dixon, Richard A.
TI Novel seed coat lignins in the Cactaceae: structure, distribution and
implications for the evolution of lignin diversity
SO PLANT JOURNAL
LA English
DT Article
DE Cactaceae; caffeyl alcohol; lignin composition; nuclear magnetic
resonance spectroscopy; seed coat; taxonomy
ID CELL-WALL BIOSYNTHESIS; SEQUENCE VARIATION; ARABIDOPSIS; NMR;
THIOACIDOLYSIS; MONOLIGNOLS; PHYLOGENY; ALCOHOL; POPLARS; COMT
AB We have recently described a hitherto unsuspected catechyl lignin polymer (C-lignin) in the seed coats of Vanilla orchid and in cacti of one genus, Melocactus (Chen et al., Proc. Natl. Acad. Sci. USA. 2012, 109, 1772-1777.). We have now determined the lignin types in the seed coats of 130 different cactus species. Lignin in the vegetative tissues of cacti is of the normal guaiacyl/syringyl (G/S) type, but members of most genera within the subfamily Cactoidae possess seed coat lignin of the novel C-type only, which we show is a homopolymer formed by endwise beta-O-4-coupling of caffeyl alcohol monomers onto the growing polymer resulting in benzodioxane units. However, the species examined within the genera Coryphantha, Cumarinia, Escobaria and Mammillaria (Cactoideae) mostly had normal G/S lignin in their seeds, as did all six species in the subfamily Opuntioidae that were examined. Seed coat lignin composition is still evolving in the Cactaceae, as seeds of one Mammillaria species (M. lasiacantha) possess only C-lignin, three Escobaria species (E. dasyacantha, E. lloydii and E. zilziana) contain an unusual lignin composed of 5-hydroxyguaiacyl units, the first report of such a polymer that occurs naturally in plants, and seeds of some species contain no lignin at all. We discuss the implications of these findings for the mechanisms that underlie the biosynthesis of these newly discovered lignin types.
C1 [Chen, Fang; Jackson, Lisa; Nakashima, Jin; Dixon, Richard A.] Samuel Roberts Noble Fdn Inc, Div Plant Biol, Ardmore, OK 73401 USA.
[Tobimatsu, Yuki; Ralph, John] Univ Wisconsin, Enzyme Inst, Dept Biochem, Madison, WI 53726 USA.
[Chen, Fang; Dixon, Richard A.] DOE Bioenergy Sci Ctr, Oak Ridge, TN USA.
[Ralph, John] DOE Great Lakes Bioenergy Res Ctr, Madison, WI USA.
[Ralph, John] Wisconsin Bioenergy Initiat, Madison, WI USA.
RP Chen, F (reprint author), Samuel Roberts Noble Fdn Inc, Div Plant Biol, 2510 Sam Noble Pkwy, Ardmore, OK 73401 USA.
EM fchen@noble.org; radixon@noble.org
FU Samuel Roberts Noble Foundation; US Department of Energy's Bioenergy
Sciences and Great Lakes Bioenergy Centers [BER DE-AC05-00OR22725];
Office of Biological and Environmental Research in the DOE Office of
Science [DE-FC02-07ER64494]; Japan Society for the Promotion of Science
(JSPS)
FX We thank Drs Xiaoqiang Wang and Qiao Zhao for critical reading of the
manuscript. This work was supported by the Samuel Roberts Noble
Foundation, and the US Department of Energy's Bioenergy Sciences and
Great Lakes Bioenergy Centers, supported by the Office of Biological and
Environmental Research in the DOE Office of Science (BER
DE-AC05-00OR22725 and DE-FC02-07ER64494, respectively). YT acknowledges
Postdoctoral Fellowship support from the Japan Society for the Promotion
of Science (JSPS).
NR 31
TC 20
Z9 20
U1 6
U2 74
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0960-7412
J9 PLANT J
JI Plant J.
PD JAN
PY 2013
VL 73
IS 2
BP 201
EP 211
DI 10.1111/tpj.12012
PG 11
WC Plant Sciences
SC Plant Sciences
GA 079PR
UT WOS:000314184000003
PM 22957702
ER
PT J
AU Zayas, J
AF Zayas, Jose
TI Advancing the Development and Deployment of Ocean Renewable Energy
SO SEA TECHNOLOGY
LA English
DT Article
C1 US DOE, Wind & Water Power Technol Off, Washington, DC 20585 USA.
RP Zayas, J (reprint author), US DOE, Wind & Water Power Technol Off, Washington, DC 20585 USA.
NR 0
TC 1
Z9 1
U1 1
U2 5
PU COMPASS PUBLICATIONS, INC
PI ARLINGTON
PA 1501 WILSON BLVD., STE 1001, ARLINGTON, VA 22209-2403 USA
SN 0093-3651
J9 SEA TECHNOL
JI Sea Technol.
PD JAN
PY 2013
VL 54
IS 1
BP 16
EP 18
PG 3
WC Engineering, Ocean
SC Engineering
GA 082IV
UT WOS:000314386400005
ER
PT J
AU Lin, F
Gillaspie, DT
Dillon, AC
Richards, RM
Engtrakul, C
AF Lin, Feng
Gillaspie, Dane T.
Dillon, Anne C.
Richards, Ryan M.
Engtrakul, Chaiwat
TI Nitrogen-doped nickel oxide thin films for enhanced electrochromic
applications
SO THIN SOLID FILMS
LA English
DT Article
DE Nitrogen-doped nickel oxide; Electrochromic properties; Reversibility;
Coloration efficiency; Switching kinetics; Sputtering
ID PERFORMANCE; ELECTRODES; NIO
AB In this work, Ni oxide and nitrogen (N)-doped Ni oxide electrochromic films were fabricated with radio frequency magnetron sputtering from a ceramic Ni oxide target. Nitrogen gas was used as the precursor for N doping. The N dopant resulted in Ni oxide films with decreased lattice parameters, increased degree of crystallinity and enhanced surface roughness. The electrochromic performance of the resulting films was evaluated in a LiClO4 electrolyte dissolved in propylene carbonate. The charge reversibility and coloration efficiency as well as the coloration and bleaching kinetics for the N-doped Ni oxide films were significantly improved relative to the undoped Ni oxide films. (C) 2012 Elsevier B. V. All rights reserved.
C1 [Lin, Feng; Gillaspie, Dane T.; Dillon, Anne C.; Engtrakul, Chaiwat] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Richards, Ryan M.] Colorado Sch Mines, Dept Chem & Geochem, Golden, CO 80401 USA.
[Lin, Feng; Richards, Ryan M.] Colorado Sch Mines, Mat Sci Program, Golden, CO 80401 USA.
RP Engtrakul, C (reprint author), Natl Renewable Energy Lab, 1617 Cole Blvd, Golden, CO 80401 USA.
EM chaiwat.engtrakul@nrel.gov
RI Lin, Feng/H-5027-2012; Richards, Ryan/B-3513-2008
OI Lin, Feng/0000-0001-7286-7525;
FU U.S. Department of Energy [DE-AC36-08-GO28308]; Colorado School of
Mines; National Renewable Energy Laboratory as part of the DOE Office of
Energy Efficiency and Renewable Energy Office of Building Technologies
Program
FX This research was supported by the U.S. Department of Energy under
contract number DE-AC36-08-GO28308 with the National Renewable Energy
Laboratory as part of the DOE Office of Energy Efficiency and Renewable
Energy Office of Building Technologies Program. The authors would like
to acknowledge the guidance from the Sage Electrochromics, Inc. The
authors also thank Prof. Tim Ohno and Harrison Wilterdink for the help
with XPS data acquisition, and Dr. John Chandler for the help with SEM.
F. L. and R. M. R would like to thank the support from the Colorado
School of Mines. F. L. would like to thank Dr. Robert Tenent and N.
Edwin Widjonarko for the thoughtful discussions.
NR 26
TC 13
Z9 13
U1 4
U2 80
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0040-6090
J9 THIN SOLID FILMS
JI Thin Solid Films
PD JAN 1
PY 2013
VL 527
BP 26
EP 30
DI 10.1016/j.tsf.2012.12.031
PG 5
WC Materials Science, Multidisciplinary; Materials Science, Coatings &
Films; Physics, Applied; Physics, Condensed Matter
SC Materials Science; Physics
GA 077OO
UT WOS:000314037200005
ER
PT J
AU Malone, EL
AF Malone, Elizabeth L.
TI Climate Change and National Security
SO WEATHER CLIMATE AND SOCIETY
LA English
DT Article
ID CONFLICT
AB Climate change is increasingly recognized as having national security implications, which has prompted dialogue between the climate change and national security communities with resultant advantages and differences. Climate change research has proven useful to the national security community sponsors in several ways. It has opened security discussions to consider climate as well as political factors in studies of the future. It has encouraged factoring in the stresses placed on societies by climate changes (of any kind) to help assess the potential for state stability. And it has shown that changes such as increased heat, more intense storms, longer periods without rain, and earlier spring onset call for building climate resilience as part of building stability. For the climate change research community, studies from a national security point of view have revealed research lacunae, such as the lack of usable migration studies. This has also pushed the research community to consider second- and third-order impacts of climate change, such as migration and state stability, which broadens discussion of future impacts beyond temperature increases, severe storms, and sea level rise and affirms the importance of governance in responding to these changes. The increasing emphasis in climate change science toward research in vulnerability, resilience, and adaptation also frames what the intelligence and defense communities need to know, including where there are dependencies and weaknesses that may allow climate change impacts to result in security threats and where social and economic interventions can prevent climate change impacts and other stressors from resulting in social and political instability or collapse.
C1 Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA.
RP Malone, EL (reprint author), Pacific NW Natl Lab, Joint Global Change Res Inst, 5825 Univ Res Court,Suite 3500, College Pk, MD 20740 USA.
EM e.malone@pnnl.gov
NR 17
TC 1
Z9 1
U1 2
U2 20
PU AMER METEOROLOGICAL SOC
PI BOSTON
PA 45 BEACON ST, BOSTON, MA 02108-3693 USA
SN 1948-8327
J9 WEATHER CLIM SOC
JI Weather Clim. Soc.
PD JAN
PY 2013
VL 5
IS 1
BP 93
EP 95
DI 10.1175/WCAS-D-12-00016.1
PG 3
WC Environmental Studies; Meteorology & Atmospheric Sciences
SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences
GA 082JJ
UT WOS:000314387800009
ER
PT J
AU Baran, R
Bowen, BP
Price, MN
Arkin, AP
Deutschbauer, AM
Northen, TR
AF Baran, Richard
Bowen, Benjamin P.
Price, Morgan N.
Arkin, Adam P.
Deutschbauer, Adam M.
Northen, Trent R.
TI Metabolic Footprinting of Mutant Libraries to Map Metabolite Utilization
to Genotype
SO ACS CHEMICAL BIOLOGY
LA English
DT Article
ID SYNECHOCOCCUS-SP. PCC-7002; ESCHERICHIA-COLI; MASS-SPECTROMETRY;
HIGH-THROUGHPUT; COMPARATIVE GENOMICS; GENE-PRODUCT; CELL-WALL;
SEPARATION; BACTERIA; ENZYME
AB The discrepancy between the pace of sequencing and functional characterization of genomes is a major challenge in understanding complex microbial metabolic processes and metabolic interactions in the environment. Here, we identified and validated genes related to the utilization of specific metabolites in bacteria by profiling metabolite utilization in libraries of mutant strains. Untargeted mass spectrometry based metabolomics was used to identify metabolites utilized by Escherichia coli and Shewanella oneidensis MR-1. Targeted high-throughput metabolite profiling of spent media of 8042 individual mutant strains was performed to link utilization to specific genes. Using this approach we identified genes of known function as well as novel transport proteins and enzymes required for the utilization of tested metabolites. Specific examples indude two subunits of a predicted ABC transporter encoded by the genes SO1043 and SO1044 required for the utilization of citrulline and a predicted histidase encoded by the gene SO3057 required for the utilization of ergothioneine by S. oneidensis. In vitro assays with purified proteins showed substrate specificity of SO3057 toward ergothioneine and histidine betaine in contrast to substrate specificity of a paralogous histidase SO0098 toward histidine. This generally applicable, high-throughput workflow has the potential both to discover novel metabolic capabilities of microorganisms and to identify the corresponding genes.
C1 [Baran, Richard; Bowen, Benjamin P.; Northen, Trent R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
[Price, Morgan N.; Arkin, Adam P.; Deutschbauer, Adam M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
RP Northen, TR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM trnorthen@lbl.gov
RI Arkin, Adam/A-6751-2008;
OI Arkin, Adam/0000-0002-4999-2931; Northen, Trent/0000-0001-8404-3259
FU Office of Science, Office of Biological and Environmental Research, of
the U.S. Department of Energy [DE-AC02-05CH11231]
FX We thank K. Wetmore for assistance in high-throughput bacterial
culturing and J. Ray for assistance with protein purification. This work
conducted by ENIGMA- Ecosystems and Networks Integrated with Genes and
Molecular Assemblies was supported by the Office of Science, Office of
Biological and Environmental Research, of the U.S. Department of Energy
under Contract No. DE-AC02-05CH11231.
NR 50
TC 15
Z9 15
U1 1
U2 29
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1554-8929
J9 ACS CHEM BIOL
JI ACS Chem. Biol.
PD JAN
PY 2013
VL 8
IS 1
BP 189
EP 199
DI 10.1021/cb300477w
PG 11
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 077DL
UT WOS:000314008000022
PM 23082955
ER
PT J
AU Dietrich, JA
Shis, DL
Alikhani, A
Keasling, JD
AF Dietrich, Jeffrey A.
Shis, David L.
Alikhani, Azadeh
Keasling, Jay D.
TI Transcription Factor-Based Screens and Synthetic Selections for
Microbial Small-Molecule Biosynthesis
SO ACS SYNTHETIC BIOLOGY
LA English
DT Article
ID BIODEGRADATIVE THREONINE DEHYDRATASE; ESCHERICHIA-COLI;
PSEUDOMONAS-PUTIDA; METABOLIC PATHWAYS; SUCCINATE YIELD; GENE; DATABASE;
DESIGN; ACID; PRODUCTIVITY
AB Continued advances in metabolic engineering are increasing the number of small molecules being targeted for microbial production. Pathway yields and productivities, however, are often suboptimal, and strain improvement remains a persistent challenge given that the majority of small molecules are difficult to screen for and their biosynthesis does not improve host fitness. In this work, we have developed a generalized approach to screen or select for improved small-molecule biosynthesis using transcription factor-based biosensors. Using a tetracycline resistance gene 3' of a small-molecule inducible promoter, host resistance, and hence growth rate, was coupled to either small-molecule concentration in the growth medium or a small-molecule production phenotype. Biosensors were constructed for two important, chemical classes, dicarboxylic acids and alcohols, using transcription factor-promoter pairs derived from Pseudomonas putida, Thauera butanivorans, or E.coli Transcription factors were selected for specific activation by either succinate, adipate, or 1-butanol, and we demonstrate pro product-dependent growth in E. coli using all three compounds. The 1-butanol biosensor was applied in a proof-of-principle liquid culture screen to optimize 1-butanol biosynthesis in engineered E. coli, identifying a pathway variant yielding a 35% increase in 1-butanol specific productivity through optimization of enzyme expression levels. Lastly, to demonstrate the capacity to select for enzymatic activity, the 1-butanol biosensor was applied as synthetic selection, coupling in vivo 1-butanol biosynthesis to E. coli fitness, and an 120-fold enrichment for a 1-butanol production phenotype was observed following a single, round, of positive selection.
C1 [Dietrich, Jeffrey A.; Keasling, Jay D.] UCSF UCB Joint Grad Grp Bioengn, Berkeley, CA 94720 USA.
[Dietrich, Jeffrey A.; Shis, David L.; Keasling, Jay D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Synthet Biol Dept, Berkeley, CA 94720 USA.
[Dietrich, Jeffrey A.; Shis, David L.; Keasling, Jay D.] Joint BioEnergy Inst, Emeryville, CA 94608 USA.
[Dietrich, Jeffrey A.; Alikhani, Azadeh] Lygos Inc, San Francisco, CA 94124 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Calif Inst Quantitat Biomed Res, Berkeley, CA 94720 USA.
RP Keasling, JD (reprint author), UCSF UCB Joint Grad Grp Bioengn, Berkeley, CA 94720 USA.
EM jdkeasling@lbl.gov
RI Keasling, Jay/J-9162-2012
OI Keasling, Jay/0000-0003-4170-6088
FU DOE Joint BioEnergy Institute; U.S. Department of Energy, Office of
Science, Office of Biological and Environmental Research
[DE-AC02-05CH11231]; U.S. Department of Energy; Siebel Scholars
Foundation; NIH Applied Biology and Bioprocess Engineering Training
Grant; QB3 Biocatalyst Grant; Department of Energy [DE-SC0006469]
FX This work was part of the DOE Joint BioEnergy Institute supported by the
U.S. Department of Energy, Office of Science, Office of Biological and
Environmental Research through the contract DE-AC02-05CH11231 between
Lawrence Berkeley National Laboratory and the U.S. Department of Energy.
J.A.D. acknowledges a fellowship from the Siebel Scholars Foundation,
funding from the NIH Applied Biology and Bioprocess Engineering Training
Grant, and a QB3 Biocatalyst Grant. The dicarboxylic acid material is
based upon work supported by the Department of Energy under Award Number
DE-SC0006469. We thank W. Holtz, J. Carothers, and J. Gilmore for
critical reading of the manuscript.
NR 61
TC 46
Z9 47
U1 7
U2 72
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 2161-5063
J9 ACS SYNTH BIOL
JI ACS Synth. Biol.
PD JAN
PY 2013
VL 2
IS 1
BP 47
EP 58
DI 10.1021/sb300091d
PG 12
WC Biochemical Research Methods
SC Biochemistry & Molecular Biology
GA 075XG
UT WOS:000313919900005
PM 23656325
ER
PT J
AU Perera, M
Metz, RB
Kostko, O
Ahmed, M
AF Perera, Manori
Metz, Ricardo B.
Kostko, Oleg
Ahmed, Musahid
TI Vacuum Ultraviolet Photoionization Studies of PtCH2 and H-Pt-CH3: A
Potential Energy Surface for the Pt+CH4 Reaction
SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
LA English
DT Article
DE C-H activation; methane; photoionization; platinum; reaction
intermediates
ID METAL-IONS; METHANE ACTIVATION; PLATINUM; KINETICS; ATOMS; SYNCHROTRON;
CLUSTERS; ALKANES; NWCHEM; CH4
C1 [Metz, Ricardo B.] Univ Massachusetts, Dept Chem, Amherst, MA 01003 USA.
[Perera, Manori] Illinois Wesleyan Univ, Dept Chem, Bloomington, IL 61702 USA.
[Kostko, Oleg; Ahmed, Musahid] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Metz, RB (reprint author), Univ Massachusetts, Dept Chem, Amherst, MA 01003 USA.
EM rbmetz@chem.umass.edu
RI Ahmed, Musahid/A-8733-2009; Kostko, Oleg/B-3822-2009;
OI Kostko, Oleg/0000-0003-2068-4991; Metz, Ricardo/0000-0003-1933-058X
FU Office of Energy Research, Office of Basic Energy Sciences, Chemical
Sciences Division of the U.S. Department of Energy [DE-AC02-05CH11231];
National Science Foundation [CHE-0911225]
FX M.A., O.K., and the ALS are supported by the Director, Office of Energy
Research, Office of Basic Energy Sciences, Chemical Sciences Division of
the U.S. Department of Energy under contract No. DE-AC02-05CH11231. M.
P. and R. B. M. gratefully acknowledge the support of the National
Science Foundation under Award CHE-0911225.
NR 25
TC 8
Z9 8
U1 1
U2 35
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1433-7851
J9 ANGEW CHEM INT EDIT
JI Angew. Chem.-Int. Edit.
PY 2013
VL 52
IS 3
BP 888
EP 891
DI 10.1002/anie.201207931
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA 072QU
UT WOS:000313688100014
PM 23315902
ER
PT J
AU Schlicke, H
Ghosh, D
Fong, LK
Xin, HLL
Zheng, HM
Alivisatos, AP
AF Schlicke, Hendrik
Ghosh, Debraj
Fong, Lam-Kiu
Xin, Huolin L.
Zheng, Haimei
Alivisatos, A. Paul
TI Selective Placement of Faceted Metal Tips on Semiconductor Nanorods
SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
LA English
DT Article
DE cadmium sulfide; carbon monoxide; hybrid structures; nanostructures;
platinum
ID CORE/SHELL NANOCRYSTALS; CDS NANORODS; GROWTH; NANOPARTICLES;
HETEROSTRUCTURES; HYDROGENATION; BINARY; BRIGHT; RODS; SIZE
C1 [Schlicke, Hendrik; Ghosh, Debraj; Fong, Lam-Kiu; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Schlicke, Hendrik; Ghosh, Debraj; Fong, Lam-Kiu; Xin, Huolin L.; Zheng, Haimei; Alivisatos, A. Paul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Alivisatos, AP (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM alivis@berkeley.edu
RI Foundry, Molecular/G-9968-2014; Xin, Huolin/E-2747-2010; Alivisatos ,
Paul /N-8863-2015
OI Xin, Huolin/0000-0002-6521-868X; Alivisatos , Paul /0000-0001-6895-9048
FU Physical Chemistry of Inorganic Nanocrystals Program, Office of Science,
Office of Basic Energy Sciences, of the United States Department of
Energy [DE-AC02-05CH11231]; Studienstiftung des deutschen Volkes;
National Science Foundation American Competitiveness in Chemistry
Post-doctoral Fellowship [0936997]; U.S. DOE Office of Science Early
Career Research Program; U.S. Department of Energy (DOE)
[DE-AC02-05CH11231]
FX This work was supported by the Physical Chemistry of Inorganic
Nanocrystals Program, Director, Office of Science, Office of Basic
Energy Sciences, of the United States Department of Energy under
contract DE-AC02-05CH11231. H. S. thanks the Studienstiftung des
deutschen Volkes for support. D. G. was supported by the National
Science Foundation American Competitiveness in Chemistry Post-doctoral
Fellowship award number 0936997. H.Z. thanks the funding support of the
U.S. DOE Office of Science Early Career Research Program. TEM
experiments were performed at the National Center for Electron
Microscopy (NCEM) of the Lawrence Berkeley National Laboratory (LBNL),
which is supported by the U.S. Department of Energy (DOE) under Contract
No. DE-AC02-05CH11231. We thank Brandon Beberwyck and Dr. Marcus Scheele
for support with XRD measurements. Also, we thank Dr. Trevor Evers and
Fadekemi Oba for helpful discussions.
NR 25
TC 19
Z9 19
U1 3
U2 96
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1433-7851
J9 ANGEW CHEM INT EDIT
JI Angew. Chem.-Int. Edit.
PY 2013
VL 52
IS 3
BP 980
EP 982
DI 10.1002/anie.201205958
PG 3
WC Chemistry, Multidisciplinary
SC Chemistry
GA 072QU
UT WOS:000313688100035
PM 23192900
ER
PT J
AU Buton, C
Copin, Y
Aldering, G
Antilogus, P
Aragon, C
Bailey, S
Baltay, C
Bongard, S
Canto, A
Cellier-Holzem, F
Childress, M
Chotard, N
Fakhouri, HK
Gangler, E
Guy, J
Hsiao, EY
Kerschhaggl, M
Kowalski, M
Loken, S
Nugent, P
Paech, K
Pain, R
Pecontal, E
Pereira, R
Perlmutter, S
Rabinowitz, D
Rigault, M
Runge, K
Scalzo, R
Smadja, G
Tao, C
Thomas, RC
Weaver, BA
Wu, C
AF Buton, C.
Copin, Y.
Aldering, G.
Antilogus, P.
Aragon, C.
Bailey, S.
Baltay, C.
Bongard, S.
Canto, A.
Cellier-Holzem, F.
Childress, M.
Chotard, N.
Fakhouri, H. K.
Gangler, E.
Guy, J.
Hsiao, E. Y.
Kerschhaggl, M.
Kowalski, M.
Loken, S.
Nugent, P.
Paech, K.
Pain, R.
Pecontal, E.
Pereira, R.
Perlmutter, S.
Rabinowitz, D.
Rigault, M.
Runge, K.
Scalzo, R.
Smadja, G.
Tao, C.
Thomas, R. C.
Weaver, B. A.
Wu, C.
CA Nearby SuperNova Factory
TI Atmospheric extinction properties above Mauna Kea from the Nearby
SuperNova Factory spectro-photometric data set
SO ASTRONOMY & ASTROPHYSICS
LA English
DT Article
DE atmospheric effects; instrumentation: spectrographs; methods:
observational; techniques: imaging spectroscopy
ID INTEGRAL-FIELD SPECTROGRAPH; ABSORPTION CROSS-SECTIONS; GROUP SITE
SURVEY; OPTICAL-PROPERTIES; SKY-TRANSPARENCY; TOTAL OZONE; LA-SILLA;
VARIABILITY; BRIGHTNESS; SCATTERING
AB We present a new atmospheric extinction curve for Mauna Kea spanning 3200-9700 angstrom. It is the most comprehensive to date, being based on some 4285 standard star spectra obtained on 478 nights spread over a period of 7 years obtained by the Nearby SuperNova Factory using the SuperNova Integral Field Spectrograph. This mean curve and its dispersion can be used as an aid in calibrating spectroscopic or imaging data from Mauna Kea, and in estimating the calibration uncertainty associated with the use of a mean extinction curve. Our method for decomposing the extinction curve into physical components, and the ability to determine the chromatic portion of the extinction even on cloudy nights, is described and verified over the wide range of conditions sampled by our large dataset. We demonstrate good agreement with atmospheric science data obtain at nearby Mauna Loa Observatory, and with previously published measurements of the extinction above Mauna Kea.
C1 [Buton, C.; Kerschhaggl, M.; Kowalski, M.; Paech, K.] Univ Bonn, Inst Phys, D-53115 Bonn, Germany.
[Copin, Y.; Gangler, E.; Pereira, R.; Rigault, M.; Smadja, G.] Univ Lyon, F-69622 Villeurbanne, France.
[Copin, Y.; Gangler, E.; Pereira, R.; Rigault, M.; Smadja, G.] Univ Lyon 1, F-69622 Villeurbanne, France.
[Copin, Y.; Gangler, E.; Pereira, R.; Rigault, M.; Smadja, G.] Inst Phys Nucl, CNRS IN2P3, Lyon, France.
[Aldering, G.; Aragon, C.; Bailey, S.; Childress, M.; Fakhouri, H. K.; Hsiao, E. Y.; Loken, S.; Perlmutter, S.; Runge, K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA.
[Antilogus, P.; Bongard, S.; Canto, A.; Cellier-Holzem, F.; Guy, J.; Pain, R.; Wu, C.] Univ Paris 07, Univ Paris 06, Lab Phys Nucl & Hautes Energies, CNRS IN2P3, F-75252 Paris 05, France.
[Baltay, C.; Rabinowitz, D.; Scalzo, R.] Yale Univ, Dept Phys, New Haven, CT 06250 USA.
[Childress, M.; Fakhouri, H. K.; Perlmutter, S.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Chotard, N.; Tao, C.] Tsinghua Univ, Tsinghua Ctr Astrophys, Beijing 100084, Peoples R China.
[Chotard, N.; Wu, C.] Chinese Acad Sci, Natl Astron Observ, Beijing 100012, Peoples R China.
[Nugent, P.; Thomas, R. C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Computat Cosmol Ctr, Berkeley, CA 94720 USA.
[Nugent, P.] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA.
[Pecontal, E.] Univ Lyon 1, Ctr Rech Astron Lyon, F-69561 St Genis Laval, France.
[Scalzo, R.] Australian Natl Univ, Mt Stromlo & Siding Spring Observ, Res Sch Astron & Astrophys, Weston, ACT 2611, Australia.
[Tao, C.] CPPM, F-13288 Marseille 09, France.
[Weaver, B. A.] NYU, Ctr Cosmol & Particle Phys, New York, NY 10003 USA.
RP Buton, C (reprint author), Univ Bonn, Inst Phys, Nussallee 11, D-53115 Bonn, Germany.
RI Copin, Yannick/B-4928-2015; Perlmutter, Saul/I-3505-2015;
OI Copin, Yannick/0000-0002-5317-7518; Perlmutter,
Saul/0000-0002-4436-4661; Scalzo, Richard/0000-0003-3740-1214
FU CNRS/IN2P3; CNRS/INSU; CNRS/PNC; DFG [TRR33]; National Natural Science
Foundation of China [10903010]; Office of Science, Office of High Energy
and Nuclear Physics; Office of Advanced Scientific Computing Research,
of the US Department of Energy (DOE) [DE-FG02-92ER40704,
DE-AC02-05CH11231, DE-FG02-06ER06-04]; Gordon & Betty Moore Foundation;
National Science Foundation [AST-0407297, 0087344, 0426879,
AST-0838261]; Henri Chretien International Research Grant;
France-Berkeley Fund; Region Rhone-Alpes
FX We are grateful to the technical and scientific staff of the University
of Hawaii 2.2-m telescope for their assistance in obtaining these data.
D. Birchall assisted with acquisition of the data presented here. We
also thank the people of Hawaii for access to Mauna Kea. This work was
supported in France by CNRS/IN2P3, CNRS/INSU, CNRS/PNC, and used the
resources of the IN2P3 computer center; this work was supported by the
DFG through TRR33 "The Dark Universe", and by National Natural Science
Foundation of China (grant 10903010). C. WU acknowledges support from
the National Natural Science Foundation of China grant 10903010. This
work was also supported in part by the Director, Office of Science,
Office of High Energy and Nuclear Physics and the Office of Advanced
Scientific Computing Research, of the US Department of Energy (DOE)
under Contract Nos. DE-FG02-92ER40704, DE-AC02-05CH11231,
DE-FG02-06ER06-04, and DE-AC02-05CH11231; by a grant from the Gordon &
Betty Moore Foundation; by National Science Foundation Grant Nos.
AST-0407297 (QUEST), and 0087344 & 0426879 (HPWREN); by a Henri Chretien
International Research Grant administrated by the American Astronomical
Society; the France-Berkeley Fund; by an Explora'Doc Grant by the Region
Rhone-Alpes. We thank the AERONET principal investigator Brent Holben
and his staff for its effort in establishing and maintaining the AERONET
sites. The Caltech Submillimeter Observatory is operated by the
California Institute of Technology under cooperative agreement with the
National Science Foundation (AST-0838261).
NR 57
TC 21
Z9 21
U1 1
U2 7
PU EDP SCIENCES S A
PI LES ULIS CEDEX A
PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A,
FRANCE
SN 0004-6361
J9 ASTRON ASTROPHYS
JI Astron. Astrophys.
PD JAN
PY 2013
VL 549
AR A8
DI 10.1051/0004-6361/201219834
PG 21
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 073LR
UT WOS:000313745000008
ER
PT J
AU Vreeswijk, PM
Ledoux, C
Raassen, AJJ
Smette, A
De Cia, A
Wozniak, PR
Fox, AJ
Vestrand, WT
Jakobsson, P
AF Vreeswijk, P. M.
Ledoux, C.
Raassen, A. J. J.
Smette, A.
De Cia, A.
Wozniak, P. R.
Fox, A. J.
Vestrand, W. T.
Jakobsson, P.
TI Time-dependent excitation and ionization modelling of absorption-line
variability due to GRB080310
SO ASTRONOMY & ASTROPHYSICS
LA English
DT Article
DE atomic processes; radiative transfer; gamma-ray burst: individual: GRB
080310; quasars: absorption lines; radiation mechanisms: thermal;
galaxies: ISM
ID GAMMA-RAY BURST; PHOTOIONIZATION CROSS-SECTIONS; ATOMIC
TRANSITION-PROBABILITIES; GRB HOST GALAXIES; OPTICAL AFTERGLOWS;
MOLECULAR CLOUD; ANALYTIC FITS; DUSTY MEDIUM; SPECTROSCOPY; SWIFT
AB We model the time-variable absorption of Fe II, Fe III, Si II, C II and Cr II detected in Ultraviolet and Visual Echelle Spectrograph (UVES) spectra of gamma-ray burst (GRB) 080310, with the afterglow radiation exciting and ionizing the interstellar medium in the host galaxy at a redshift of z = 2.42743. To estimate the rest-frame afterglow brightness as a function of time, we use a combination of the optical VRI photometry obtained by the RAPTOR-T telescope array, which is presented in this paper, and Swift's X-Ray Telescope (XRT) observations. Excitation alone, which has been successfully applied for a handful of other GRBs, fails to describe the observed column density evolution in the case of GRB080310. Inclusion of ionization is required to explain the column density decrease of all observed Fe II levels (including the ground state D-6(9/2)) and increase of the Fe III S-7(3) level. The large population of ions in this latter level (up to 10% of all Fe III) can only be explained through ionization of Fe II, as a large fraction of the ionized Fe II ions (we calculate 31% using the Flexible Atomic and Cowan codes) initially populate the S-7(3) level of Fe III rather than the ground state. This channel for producing a significant Fe III S-7(3) level population may be relevant for other objects in which absorption lines from this level, the UV34 triplet, are observed, such as broad absorption line (BAL) quasars and eta Carinae. This provides conclusive evidence for time-variable ionization in the circumburst medium, which to date has not been convincingly detected. However, the best-fit distance of the neutral absorbing cloud to the GRB is 200-400 pc, i.e. similar to GRB-absorber distance estimates for GRBs without any evidence for ionization. We find that the presence of time-varying ionization in GRB080310 is likely due to a combination of the super-solar iron abundance ([Fe/H] = +0.2) and the low H I column density (log N(H I) = 18.7) in the host of GRB080310. Finally, the modelling provides indications for the presence of an additional cloud at 10-50 pc from the GRB with log N(H I) similar to 19-20 before the burst, which became fully ionized by the radiation released during the first few tens of minutes after the GRB.
C1 [Vreeswijk, P. M.; De Cia, A.; Jakobsson, P.] Univ Iceland, Inst Sci, Ctr Astrophys & Cosmol, IS-107 Reykjavik, Iceland.
[Vreeswijk, P. M.] Univ Copenhagen, Niels Bohr Inst, Dark Cosmol Ctr, DK-2100 Copenhagen, Denmark.
[Ledoux, C.; Smette, A.; Fox, A. J.] European So Observ, Santiago 19, Chile.
[Raassen, A. J. J.] Univ Amsterdam, Astron Inst Anton Pannekoek, NL-1098 XH Amsterdam, Netherlands.
[Raassen, A. J. J.] SRON Netherlands Inst Space Res, NL-3584 CA Utrecht, Netherlands.
[Wozniak, P. R.; Vestrand, W. T.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Fox, A. J.] Univ Cambridge, Inst Astron, Cambridge CB3 0HA, England.
[Fox, A. J.] Space Telescope Sci Inst, Baltimore, MD 21218 USA.
RP Vreeswijk, PM (reprint author), Univ Iceland, Inst Sci, Ctr Astrophys & Cosmol, Dunhagi 5, IS-107 Reykjavik, Iceland.
EM pmvreeswijk@gmail.com
RI Jakobsson, Pall/L-9950-2015;
OI Jakobsson, Pall/0000-0002-9404-5650; Wozniak,
Przemyslaw/0000-0002-9919-3310
FU ESO Scientific Visitor programme in Santiago, Chile; Laboratory Directed
Research and Development programme at LANL; ESO DGDF; University of
Iceland Research Fund; Icelandic Research Fund; Danish National Research
Foundation
FX P.M.V. is grateful for the support from the ESO Scientific Visitor
programme in Santiago, Chile. P. R. W. and W. T. V. acknowledge support
for the RAPTOR and Thinking Telescopes projects from the Laboratory
Directed Research and Development programme at LANL. A. D. C.
acknowledges support from the ESO DGDF 2009, 2010 and the University of
Iceland Research Fund. P.J. acknowledges support by a Project Grant from
the Icelandic Research Fund. The Dark Cosmology Centre is funded by the
Danish National Research Foundation. The modelling performed in this
paper was mostly performed on the excellent computing facilities
provided by the Danish Centre for Scientific Computing (DCSC). We kindly
thank Peter Laursen for the insightful discussions on Ly alpha
scattering and Gudlaugur Johannesson for use of his 24-core work station
when the DCSC servers were down. Last but not least, we are grateful for
the professional assistance of the VLT staff astronomers, in particular
Claudio Melo and Dominique Naef, who secured the UVES observations on
which this paper is based.
NR 66
TC 11
Z9 11
U1 0
U2 1
PU EDP SCIENCES S A
PI LES ULIS CEDEX A
PA 17, AVE DU HOGGAR, PA COURTABOEUF, BP 112, F-91944 LES ULIS CEDEX A,
FRANCE
SN 0004-6361
J9 ASTRON ASTROPHYS
JI Astron. Astrophys.
PD JAN
PY 2013
VL 549
AR A22
DI 10.1051/0004-6361/201219652
PG 13
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 073LR
UT WOS:000313745000022
ER
PT J
AU Liu, Y
Li, ZT
AF Liu, Yi
Li, Zhan-Ting
TI A Dynamic Route to Structure and Function: Recent Advances in
Imine-Based Organic Nanostructured Materials
SO AUSTRALIAN JOURNAL OF CHEMISTRY
LA English
DT Review
ID TEMPLATE-DIRECTED SYNTHESIS; COMBINATORIAL CHEMISTRY; COVALENT
SYNTHESIS; ONE-POT; CAGES; SELECTIVITY; CAPSULES; CO2; MACROCYCLES;
FRAMEWORKS
AB The chemistry of imine bond formation from simple aldehyde and amine precursors is among the most powerful dynamic covalent chemistries employed for the construction of discrete molecular objects and extended molecular frameworks. The reversible nature of the C=N bond confers error-checking and proof-reading capabilities in the self-assembly process within a multi-component reaction system. This review highlights recent progress in the self-assembly of complex organic molecular architectures that are enabled by dynamic imine chemistry, including molecular containers with defined geometry and size, mechanically interlocked molecules, and extended frameworks and polymers, from building blocks with preprogrammed steric and electronic information. The functional aspects associated with the nanometer-scale features not only place these dynamically constructed nanostructures at the frontier of materials sciences, but also bring unprecedented opportunities for the discovery of new functional materials.
C1 [Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
[Li, Zhan-Ting] Fudan Univ, Dept Chem, Shanghai 200433, Peoples R China.
RP Liu, Y (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM yliu@lbl.gov; ztli@fudan.edu.cn
RI Liu, yi/A-3384-2008; Foundry, Molecular/G-9968-2014
OI Liu, yi/0000-0002-3954-6102;
FU Office of Science, Office of Basic Energy Sciences, Scientific User
Facilities Division, of the USA Department of Energy [DE-AC02-05CH11231]
FX This work was conducted at the Molecular Foundry, Lawrence Berkeley
National Laboratory, supported by the Office of Science, Office of Basic
Energy Sciences, Scientific User Facilities Division, of the USA
Department of Energy under Contract No. DE-AC02-05CH11231. The authors
thank Mr. David Hanifi, Mr. Andrew Pun, and Ms. Gayane Koshkakaryan for
their help with the manuscript preparation.
NR 67
TC 13
Z9 13
U1 1
U2 106
PU CSIRO PUBLISHING
PI CLAYTON
PA UNIPARK, BLDG 1, LEVEL 1, 195 WELLINGTON RD, LOCKED BAG 10, CLAYTON, VIC
3168, AUSTRALIA
SN 0004-9425
EI 1445-0038
J9 AUST J CHEM
JI Aust. J. Chem.
PY 2013
VL 66
IS 1
BP 9
EP 22
DI 10.1071/CH12349
PG 14
WC Chemistry, Multidisciplinary
SC Chemistry
GA 073OS
UT WOS:000313753000003
ER
PT B
AU Fried, DB
Moris, S
Xu, Q
Ding, SY
Baker, JO
Bomble, YJ
Himmel, ME
Bayer, EA
AF Fried, Daniel B.
Moris, Sarah
Xu, Qi
Ding, Shi-You
Baker, John O.
Bomble, Yannick J.
Himmel, Michael E.
Bayer, Edward A.
BE Rehm, BHA
TI Self-assembly and Application of Cellulosomal Components
SO BIONANOTECHNOLOGY: BIOLOGICAL SELF-ASSEMBLY AND ITS APPLICATIONS
LA English
DT Article; Book Chapter
ID CARBOHYDRATE-BINDING MODULES; COHESIN-DOCKERIN INTERACTION; X-RAY
ANALYSIS; CLOSTRIDIUM-THERMOCELLUM; CRYSTAL-STRUCTURE; CELL-SURFACE;
BACILLUS-SUBTILIS; RUMINOCOCCUS-FLAVEFACIENS; SACCHAROMYCES-CEREVISIAE;
SCAFFOLDING PROTEIN
AB Cellulosomes are modular, super-molecular enzyme systems secreted by anaerobic bacteria to degrade recalcitrant plant cell wall polysaccharides to simple sugars. The components of this molecular machine include a manifold of enzymatic units and carbohydrate-binding modules, as well as the cohesin and dockerin modules responsible for the system's unique self-assembly and connectivity Known to be one of the highest affinity protein protein interactions discovered to date, the cohesin dockerin interaction is also the key to engineering the cellulosome. By mixing and matching the spare parts of the cellulosome and connecting them via cohesins and dockerins, biotechnologists have begun pursuing the concept of 'designer cellulosomes', which one day may be an important contributor to production of sustainable biomass-derived fuels. By incorporating molecules from other systems into the cellulosome paradigm, nanotechnologists have begun to harness the potential of this molecular construction kit to create diverse, self-assembling nanostructures for a broad variety of biotechnological applications.
C1 [Fried, Daniel B.; Moris, Sarah; Bayer, Edward A.] Weizmann Inst Sci, Dept Biol Chem, IL-76100 Rehovot, Israel.
[Xu, Qi; Ding, Shi-You; Baker, John O.; Bomble, Yannick J.; Himmel, Michael E.] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO USA.
RP Fried, DB (reprint author), Weizmann Inst Sci, Dept Biol Chem, IL-76100 Rehovot, Israel.
EM daniel.fried@weizmann.ac.il; sarahv@weizmann.ac.il; qi.xu@nrel.gov;
shi.you.ding@nrel.gov; john.baker@nrel.gov; yannick.bomble@nrel.gov;
mike.himmel@nrel.gov; ed.bayer@weizmann.ac.il
NR 102
TC 0
Z9 0
U1 0
U2 15
PU CAISTER ACADEMIC PRESS
PI WYMONDHAM
PA 32 HEWITTS LANE, WYMONDHAM NR 18 0JA, ENGLAND
BN 978-1-908230-16-4
PY 2013
BP 37
EP 61
PG 25
WC Biotechnology & Applied Microbiology; Nanoscience & Nanotechnology
SC Biotechnology & Applied Microbiology; Science & Technology - Other
Topics
GA BDH83
UT WOS:000313301400002
ER
PT J
AU Wang, XS
Liu, J
Bonefont, JM
Yuan, DQ
Thallapally, PK
Ma, SQ
AF Wang, Xi-Sen
Liu, Jian
Bonefont, Jean M.
Yuan, Da-Qiang
Thallapally, Praveen K.
Ma, Shengqian
TI A porous covalent porphyrin framework with exceptional uptake capacity
of saturated hydrocarbons for oil spill cleanup
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; POLYMERS; ADSORPTION; STORAGE; WATER
AB A highly porous porphyrin-based organic polymer, PCPF-1, was constructed via homo-coupling reaction of the custom-designed porphyrin ligand, 5,10,15,20-tetrakis(4-bromophenyl)porphyrin. PCPF-1 possesses a large BET surface area of over 1300 m(2) g(-1) (Langmuir surface area of over 2400 m(2) g(-1)) and exhibits strong hydrophobicity with a water contact angle of 135 degrees, and these features afford it the highest adsorptive capacities for saturated hydrocarbons and gasoline among sorbent materials reported thus far, as well as render it the capability to remove oil from water.
C1 [Wang, Xi-Sen; Bonefont, Jean M.; Ma, Shengqian] Univ S Florida, Dept Chem, Tampa, FL 33620 USA.
[Liu, Jian; Thallapally, Praveen K.] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99352 USA.
[Yuan, Da-Qiang] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China.
RP Ma, SQ (reprint author), Univ S Florida, Dept Chem, 4202 E Fowler Ave, Tampa, FL 33620 USA.
EM sqma@usf.edu
RI Ma, Shengqian/B-4022-2012; wang, Xi-Sen/B-1102-2011; thallapally,
praveen/I-5026-2014; Liu, Jian/C-4707-2011; Liu, Jian/D-3393-2009; Yuan,
Daqiang/F-5695-2010
OI Ma, Shengqian/0000-0002-1897-7069; thallapally,
praveen/0000-0001-7814-4467; Liu, Jian/0000-0001-5329-7408; Liu,
Jian/0000-0001-5329-7408; Yuan, Daqiang/0000-0003-4627-072X
FU University of South Florida; US Department of Energy [DE-AR0000177];
US-DOE-EERE through the Geothermal Technologies Program
FX S. Ma acknowledges the University of South Florida for financial support
of this work. This work was also supported, in part, by US Department of
Energy (contract DE-AR0000177). P. K. T. and J. L. would like to
acknowledge the support from US-DOE-EERE through the Geothermal
Technologies Program.
NR 26
TC 59
Z9 61
U1 18
U2 195
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
J9 CHEM COMMUN
JI Chem. Commun.
PY 2013
VL 49
IS 15
BP 1533
EP 1535
DI 10.1039/c2cc38067f
PG 3
WC Chemistry, Multidisciplinary
SC Chemistry
GA 076PE
UT WOS:000313968300017
PM 23321927
ER
PT J
AU Assary, RS
Lu, J
Du, P
Luo, XY
Zhang, XY
Ren, Y
Curtiss, LA
Amine, K
AF Assary, Rajeev S.
Lu, Jun
Du, Peng
Luo, Xiangyi
Zhang, Xiaoyi
Ren, Yang
Curtiss, Larry A.
Amine, Khalil
TI The Effect of Oxygen Crossover on the Anode of a Li-O2 Battery using an
Ether-Based Solvent: Insights from Experimental and Computational
Studies
SO CHEMSUSCHEM
LA English
DT Article
DE batteries; electrochemistry; lithium; membranes; oxygen
ID LITHIUM-AIR BATTERIES; CARBONATE ELECTROLYTES; ENERGY-STORAGE; ION
BATTERIES; PERFORMANCE; REDUCTION; PERSPECTIVE; CHALLENGES; COMPOSITE
C1 [Assary, Rajeev S.; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
[Lu, Jun; Du, Peng; Luo, Xiangyi; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
[Zhang, Xiaoyi; Ren, Yang] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60435 USA.
[Luo, Xiangyi] Univ Utah, Dept Met Engn, Salt Lake City, UT 84112 USA.
RP Assary, RS (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM curtiss@anl.gov; amine@anl.gov
RI Du, Peng/F-8336-2013; Amine, Khalil/K-9344-2013; Luo,
Xiangyi/N-4709-2014; Luo, Xiangyi/K-6058-2015; Surendran Assary,
Rajeev/E-6833-2012
OI Luo, Xiangyi/0000-0002-4817-1461; Luo, Xiangyi/0000-0002-4817-1461;
Surendran Assary, Rajeev/0000-0002-9571-3307
FU U.S. Department of Energy [DE-AC0206CH11357]; Tailored Interfaces for
Energy Storage, an Energy Frontier Research Center; U.S. Department of
Energy, Office of Science, and Office of Basic Energy Sciences;
Department of Energy (DOE) Office of Energy Efficiency and Renewable
Energy (EERE) Postdoctoral Research Award under the EERE Vehicles
Technology Program; DOE [DE-AC05-06OR23100]; U.S. Department of Energy
Office of Science [DE-AC02-06CH11357]
FX This work was supported by the U.S. Department of Energy under Contract
DE-AC0206CH11357. This material is based upon work supported as part of
the Tailored Interfaces for Energy Storage, an Energy Frontier Research
Center funded by the U.S. Department of Energy, Office of Science, and
Office of Basic Energy Sciences. J. Lu was supported by the Department
of Energy (DOE) Office of Energy Efficiency and Renewable Energy (EERE)
Postdoctoral Research Award under the EERE Vehicles Technology Program
administered by the Oak Ridge Institute for Science and Education
(ORISE) for the DOE. ORISE is managed by Oak Ridge Associated
Universities (ORAU) under DOE contract number DE-AC05-06OR23100. Use of
the Advanced Photon Source at Argonne National Laboratory was supported
by the U.S. Department of Energy Office of Science under Contract No.
DE-AC02-06CH11357. Also, we acknowledge grants of computer time from
EMSL, a national scientific user facility locates at the Pacific
Northwest National Laboratory, the ANL Laboratory Computing Resource
Center, and the ANL Center for Nanoscale Materials.
NR 39
TC 82
Z9 82
U1 18
U2 185
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1864-5631
J9 CHEMSUSCHEM
JI ChemSusChem
PD JAN
PY 2013
VL 6
IS 1
BP 51
EP 55
DI 10.1002/cssc.201200810
PG 5
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA 072VT
UT WOS:000313702200007
PM 23208891
ER
PT J
AU Roy, LE
Bridges, NJ
Martin, LR
AF Roy, Lindsay E.
Bridges, Nicholas J.
Martin, Leigh R.
TI Theoretical insights into covalency driven f element separations
SO DALTON TRANSACTIONS
LA English
DT Article
ID TRIVALENT ACTINIDES; SOFT ACIDS; OPTICAL SPECTROSCOPY; ELECTRON-DENSITY;
BASES HSAB; BASIS-SETS; COMPLEXES; LANTHANIDES; HARD; EXTRACTION
AB Through Density Function Theory (DFT) calculations, we set out to understand the structures and stabilities of the aqueous phase complexes [M-III(DTPA)-H2O](2-) (M = Nd, Am) as well as the changes in Gibbs free energy for complexation in the gas phase and aqueous solution. All bonding analyses suggest that the preference of the DTPA(5-) ligand for Am over Nd is mainly due to electrostatic and covalent interactions from the oxygen atoms with the nitrogen chelates providing an additional, yet small, covalent interaction. These results question the exclusive use of hard and soft acids and bases (HSAB) concepts for the design of extracting reagents and suggest that hard-soft interactions may play more of a role in the separations process than previously thought.
C1 [Roy, Lindsay E.] Savannah River Natl Lab, Sci & Technol Directorate, Aiken, SC 29808 USA.
[Bridges, Nicholas J.] Savannah River Natl Lab, Environm Management Directorate, Aiken, SC 29808 USA.
[Martin, Leigh R.] Idaho Natl Lab, Aqueous Separat & Radiochem Dept, Idaho Falls, ID 83415 USA.
RP Roy, LE (reprint author), Savannah River Natl Lab, Sci & Technol Directorate, POB A, Aiken, SC 29808 USA.
EM Lindsay.roy@srnl.doe.gov; Leigh.Martin@inl.gov
RI Martin, Leigh/P-3167-2016
OI Martin, Leigh/0000-0001-7241-7110
FU Department of Energy/Nuclear Energy Fuel Cycle R&D Thermodynamics and
Kinetics program; U.S. Department of Energy [DE-AC09-8SR22470,
DE-AC07-05ID14517]
FX We would like to thank Dr Enrique R. Batista (Los Alamos National
Laboratory) for the Orbpop utility program. This work was supported by
the Department of Energy/Nuclear Energy Fuel Cycle R&D Thermodynamics
and Kinetics program. Savannah River National Laboratory is operated by
Savannah River Nuclear Solutions, LLC, for the U.S. Department of Energy
under Contract No. DE-AC09-8SR22470. Idaho National Laboratory is
operated by Battelle Energy Alliance, for the U.S. Department of Energy
under Contract No. DE-AC07-05ID14517. The United States Government
retains and the publisher, by accepting this article for publication,
acknowledges that the United States Government retains a non-exclusive,
paid-up, irrevocable, worldwide license to publish or reproduce the
published form of this work, or allow others to do so, for United States
Government purposes.
NR 40
TC 15
Z9 15
U1 3
U2 31
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
J9 DALTON T
JI Dalton Trans.
PY 2013
VL 42
IS 7
BP 2636
EP 2642
DI 10.1039/c2dt31485a
PG 7
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA 074HT
UT WOS:000313804200040
PM 23223573
ER
PT J
AU Jeffers, RF
Jacobson, JJ
Searcy, EM
AF Jeffers, Robert F.
Jacobson, Jacob J.
Searcy, Erin M.
TI Dynamic analysis of policy drivers for bioenergy commodity markets
SO ENERGY POLICY
LA English
DT Article
DE Bioenergy markets; Modeling and simulation; Energy economics
AB Biomass is increasingly being considered as a feedstock to provide a clean and renewable source of energy in the form of both liquid fuels and electric power. In the United States, the biofuels and biopower industries are regulated by different policies and have different drivers, which impact the maximum price the industries are willing to pay for biomass. This article describes a dynamic computer simulation model that analyzes future behavior of bioenergy feedstock markets given policy and technical options. The model simulates the long-term dynamics of these markets by treating advanced biomass feedstocks as a commodity and projecting the total demand of each industry, as well as the market price over time. The model is used for an analysis of the United States bioenergy feedstock market that projects supply, demand, and market price given three independent buyers: domestic biopower, domestic biofuels, and foreign exports. With base-case assumptions, the biofuels industry is able to dominate the market and meet the federal Renewable Fuel Standard (RFS) targets for advanced biofuels. Further analyses suggest that United States bioenergy studies should include estimates of export demand in their projections, and that GHG-limiting policy would partially shield both industries from export dominance. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Jeffers, Robert F.; Jacobson, Jacob J.; Searcy, Erin M.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Jeffers, RF (reprint author), Idaho Natl Lab, Post POB 1625,2525 N Fremont Ave,MS 3710, Idaho Falls, ID 83415 USA.
EM Robert.Jeffers@inl.gov; Jacob.Jacobson@inl.gov; Erin.Searcy@inl.gov
FU US Government under DOE [DE-AC07-05ID14517]
FX This submitted manuscript was authored by a contractor of the US
Government under DOE Contract No. DE-AC07-05ID14517. Accordingly, the US
Government retains and the publisher, by accepting the article for
publication, acknowledges that the US Government retains a nonexclusive,
paid-up, irrevocable, worldwide license to publish or reproduce the
published form of this manuscript, or allow others to do so, for US
Government purposes.
NR 33
TC 10
Z9 11
U1 0
U2 31
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0301-4215
J9 ENERG POLICY
JI Energy Policy
PD JAN
PY 2013
VL 52
BP 249
EP 263
DI 10.1016/j.enpol.2012.08.072
PG 15
WC Energy & Fuels; Environmental Sciences; Environmental Studies
SC Energy & Fuels; Environmental Sciences & Ecology
GA 073WZ
UT WOS:000313775100022
ER
PT J
AU Desroches, LB
Garbesi, K
Kantner, C
Van Buskirk, R
Yang, HC
AF Desroches, Louis-Benoit
Garbesi, Karina
Kantner, Colleen
Van Buskirk, Robert
Yang, Hung-Chia
TI Incorporating experience curves in appliance standards analysis
SO ENERGY POLICY
LA English
DT Article
DE Efficiency standards; Experience curves; Large appliances
ID STUDYING TECHNOLOGICAL-PROGRESS; ENERGY TECHNOLOGIES; LEARNING-CURVES;
FUNCTIONAL-APPROACH; UNBALANCED GROWTH; RELIABILITY; DIFFUSION;
PROSPECTS; RATES; POWER
AB There exists considerable evidence that manufacturing costs and consumer prices of residential appliances have decreased in real terms over the last several decades. This phenomenon is generally attributable to manufacturing efficiency gained with cumulative experience producing a certain good, and is modeled by an empirical experience curve. The technical analyses conducted in support of U.S. energy conservation standards for residential appliances and commercial equipment have, until recently, assumed that manufacturing costs and retail prices remain constant during the projected 30-year analysis period. This assumption does not reflect real market price dynamics. Using price data from the Bureau of Labor Statistics, we present U.S. experience curves for room air conditioners, clothes dryers, central air conditioners, furnaces, and refrigerators and freezers. These experience curves were incorporated into recent energy conservation standards analyses for these products. Including experience curves increases the national consumer net present value of potential standard levels. In some cases a potential standard level exhibits a net benefit when considering experience, whereas without experience it exhibits a net cost. These results highlight the importance of modeling more representative market prices. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Desroches, Louis-Benoit; Garbesi, Karina; Kantner, Colleen; Van Buskirk, Robert; Yang, Hung-Chia] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Desroches, LB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM ldesroches@lbl.gob
FU U.S. Department of Energy's Office of Energy Efficiency and Renewable
Energy, Building Technologies Program [DE-AC02-05CH11231]
FX We wish to thank Katie Coughlin, Larry Dale, Jeffery Greenblatt, and two
anonymous reviewers for helpful comments. We also thank Arpi Kupelian,
who assisted us on a previous iteration of this work. The Energy
Efficiency Standards group at Lawrence Berkeley National Laboratory is
supported by the U.S. Department of Energy's Office of Energy Efficiency
and Renewable Energy, Building Technologies Program under Contract no.
DE-AC02-05CH11231.
NR 56
TC 5
Z9 5
U1 0
U2 13
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0301-4215
J9 ENERG POLICY
JI Energy Policy
PD JAN
PY 2013
VL 52
BP 402
EP 416
DI 10.1016/j.enpol.2012.09.066
PG 15
WC Energy & Fuels; Environmental Sciences; Environmental Studies
SC Energy & Fuels; Environmental Sciences & Ecology
GA 073WZ
UT WOS:000313775100034
ER
PT J
AU Xu, P
Xu, TF
Shen, PY
AF Xu, Peng
Xu, Tengfang
Shen, Pengyuan
TI Energy and behavioral impacts of integrative retrofits for residential
buildings: What is at stake for building energy policy reforms in
northern China?
SO ENERGY POLICY
LA English
DT Article
DE Integrative retrofits; Residential building energy; Policy reform
ID DISTRICT-HEATING SYSTEM; EFFICIENCY RETROFIT; PERFORMANCE; ZONES; AREAS
AB Based upon the results from extensive building monitoring and surveys on occupant's behaviors in a representative nine-story apartment building in northern China, building energy simulations were performed to evaluate the impacts of integrative retrofits implemented. Integrative retrofits required by the newer building energy standard produced significant heating-energy savings (i.e., 53%) when compared with baseline buildings commonly built in early 1980s. Taking into account district-heating-system upgrades as part of integrative retrofit measures, a representative apartment building was 66% more efficient than the baseline building. Contrary to expectation, little behavioral change was found in response to the provisions of monetary incentive, billing-method reform, or metering of heating energy use in individual apartment units. Yet this paper identified sizable energy savings potential if occupants' behavioral changes were to actually happen. This indicates that provisions of financial incentives or individual metering were insufficient for triggering substantial behavioral changes leading toward more energy savings in the current buildings. It is recommended that innovative energy policies, technology upgrades, and education would be needed to promote behavioral changes toward additional energy savings. Finally, measures and strategies to further enhance thermal integrity criteria (e.g., insulations of roof and balcony) are recommended in China's future building energy policy reforms. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Xu, Peng; Shen, Pengyuan] Tongji Univ, Coll Mech Engn, Shanghai 200092, Peoples R China.
[Xu, Tengfang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Xu, TF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS 90R2000, Berkeley, CA 94720 USA.
EM TTXU@LBL.gov
NR 13
TC 8
Z9 9
U1 3
U2 33
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0301-4215
J9 ENERG POLICY
JI Energy Policy
PD JAN
PY 2013
VL 52
BP 667
EP 676
DI 10.1016/j.enpol.2012.10.029
PG 10
WC Energy & Fuels; Environmental Sciences; Environmental Studies
SC Energy & Fuels; Environmental Sciences & Ecology
GA 073WZ
UT WOS:000313775100058
ER
PT J
AU Ni, CC
AF Ni, Chun Chun
TI Potential energy savings and reduction of CO2 emissions through higher
efficiency standards for polyphase electric motors in Japan
SO ENERGY POLICY
LA English
DT Article
DE Polyphase electric motors; Energy efficiency; Japan
AB Japan has shut down more than 70% of its nuclear power plants since the March 2011 Tohoku earthquake and the ensuing accident at the Fukushima Daiichi nuclear power plant. The country has been challenged with power shortages in the short-term and faces complex energy security decisions in the long-term. Japan has a long history of implementing energy conservation policies, such as the Top Runner Program, which covers 23 products including appliances and industrial equipment. However, Japan's efficiency policy for polyphase electric motors is considered below international standards. Polyphase electric motors accounted for about 55% of the nation's total power consumption in 2008. The aim of this study is to estimate potential energy savings and reduction in CO2 emissions (2014-2043) by examining scenarios involving adopting two different polyphase motor efficiency standards and comparing them to a base case and concludes by suggesting pathways for further policy development using the results obtained. The study finds that if level IE2 of the international efficiency standard IEC 60034-30 were implemented, it would save 8.3 TWh (or 0.03 quads) per year, which is equivalent to about 0.8% of Japan's total electric power consumption in 2010. If level IE3 of the IEC 60034-30 were implemented instead, it would save about 13.3 TWh (or 0.05 quads) per year. The corresponding cumulative energy savings and reduction in CO2 emissions for the IE2 scenario would be 249 TWh (or 0.85 quads) and 93 Mt. The corresponding cumulative energy savings and reduction in CO2 emissions for the IE3 scenario would be 398 TWh (or 1.36 quads) and 149 Mt. (C) 2012 Elsevier Ltd. All rights reserved.
C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Ni, CC (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, 1 Cyclotron Rd,MS 90R4000, Berkeley, CA 94720 USA.
EM CNi@lbl.gov
NR 15
TC 3
Z9 3
U1 0
U2 24
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0301-4215
J9 ENERG POLICY
JI Energy Policy
PD JAN
PY 2013
VL 52
BP 737
EP 747
DI 10.1016/j.enpol.2012.10.035
PG 11
WC Energy & Fuels; Environmental Sciences; Environmental Studies
SC Energy & Fuels; Environmental Sciences & Ecology
GA 073WZ
UT WOS:000313775100065
ER
PT J
AU Schmid, TE
Grant, PG
Marchetti, F
Weldon, RH
Eskenazi, B
Wyrobek, AJ
AF Schmid, Thomas E.
Grant, Patrick G.
Marchetti, Francesco
Weldon, Rosana H.
Eskenazi, Brenda
Wyrobek, Andrew J.
TI Elemental composition of human semen is associated with motility and
genomic sperm defects among older men
SO HUMAN REPRODUCTION
LA English
DT Article
DE male aging; calcium; copper; semen; zinc
ID MALE FACTOR SUBFERTILITY; PATERNAL-AGE; DNA-DAMAGE; OCCUPATIONAL
EXPOSURES; CHROMATIN INTEGRITY; ANTIOXIDANT INTAKE; HUMAN-SPERMATOZOA;
SEMINAL PLASMA; ADVANCING AGE; HEALTHY-MEN
AB BACKGROUND: Older men tend to have poorer semen quality and are generally at higher risks for infertility and abnormal reproductive outcomes.
METHODS: We employed proton-induced X-ray emission (PIXE, 3 MeV proton beam) to investigate the concentrations of zinc, copper, calcium, sulfur, chlorine, potassium, titanium, iron and nickel in washed sperm and seminal plasma from non-smoking groups of 10 older men (65-80 years old) and 10 younger men (22-28 years old) who were concurrently assayed for sperm function and genomicly defective sperm.
RESULTS: The older group showed elevated zinc, copper and calcium in sperm and elevated sulfur in seminal plasma compared with the younger men. The older group also showed reduced motility as well as increased sperm DNA fragmentation, achondroplasia mutations, DNA strand breaks and chromosomal aberrations. Sperm calcium and copper were positively associated with sperm DNA fragmentation (P < 0.03). Seminal sulfur was positively associated with sperm DNA fragmentation and chromosomal aberrations (P < 0.04), and negatively associated with sperm motility (P < 0.05). Sperm calcium was negatively associated with sperm motility, independent of male age (P = 0.01).
CONCLUSIONS: We identified major differences in elemental concentrations between sperm and seminal plasma and that higher sperm copper, sulfur and calcium are quantitatively associated with poorer semen quality and increased frequencies of genomic sperm defects.
C1 [Schmid, Thomas E.; Marchetti, Francesco; Wyrobek, Andrew J.] Lawrence Livermore Natl Lab, Biosci Directorate, Livermore, CA 94550 USA.
[Schmid, Thomas E.; Marchetti, Francesco; Wyrobek, Andrew J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Life Sci Div, Berkeley, CA 94720 USA.
[Schmid, Thomas E.; Weldon, Rosana H.; Eskenazi, Brenda] Univ Calif Berkeley, Sch Publ Hlth, CERCH, Berkeley, CA 94704 USA.
[Grant, Patrick G.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA.
RP Wyrobek, AJ (reprint author), Lawrence Livermore Natl Lab, Biosci Directorate, Livermore, CA 94550 USA.
EM ajwyrobek@lbl.gov
OI Marchetti, Francesco/0000-0002-9435-4867
FU U.S. Department of Energy by LLNL [W-7405-ENG-48]; National Institute of
Environmental Health Sciences [P42 ES04705]; Jennifer and Brian Maxwell
Chair; LBNL [DE-AC02-05CH11231]
FX The work was performed under the auspices of the U.S. Department of
Energy by LLNL, contract W-7405-ENG-48, with funding support from
Superfund P42 ES04705 from the National Institute of Environmental
Health Sciences (Eskenazi and Wyrobek, study directors) and the Jennifer
and Brian Maxwell Chair. This work was completed at LBNL contract
DE-AC02-05CH11231.
NR 51
TC 9
Z9 12
U1 0
U2 18
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0268-1161
J9 HUM REPROD
JI Hum. Reprod.
PD JAN
PY 2013
VL 28
IS 1
BP 274
EP 282
DI 10.1093/humrep/des321
PG 9
WC Obstetrics & Gynecology; Reproductive Biology
SC Obstetrics & Gynecology; Reproductive Biology
GA 074SS
UT WOS:000313834400030
PM 23042799
ER
PT J
AU Muljadi, E
Samaan, N
Gevorgian, V
Li, J
Pasupulati, S
AF Muljadi, Eduard
Samaan, Nader
Gevorgian, Vahan
Li, Jun
Pasupulati, Subbaiah
TI Different Factors Affecting Short Circuit Behavior of a Wind Power Plant
SO IEEE TRANSACTIONS ON INDUSTRY APPLICATIONS
LA English
DT Article; Proceedings Paper
CT Annual Meeting of the IEEE Industry-Applications-Society
CY OCT 03-07, 2010
CL Houston, TX
SP IEEE Ind Applicat Soc, IEEE
DE Fault contribution; induction generator; protection; short circuit (SC);
wind power plant (WPP); wind turbine
AB A wind power plant (WPP) consists of a large number of turbines interconnected by underground cable. A pad-mounted transformer at each turbine steps up the voltage from a generating voltage (690 V) to a medium voltage (34.5 kV). All turbines in the plant are connected to the substation transformer, where the voltage is stepped up to the transmission level. An important aspect of WPP impact studies is to evaluate the short-circuit (SC) current contribution of the plant into the transmission network under different fault conditions. This task can be challenging to protection engineers due to the topology differences between different types of wind turbine generators and the conventional generating units. This paper investigates the SC behavior of a WPP for different types of faults. The impact of wind turbine types, the transformer configuration, and the reactive compensation capacitor will be investigated. The voltage response at different buses will be observed. Finally, the SC line currents will be presented along with its symmetrical components.
C1 [Muljadi, Eduard; Gevorgian, Vahan] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Samaan, Nader] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Li, Jun] EnerNex Corp, Knoxville, TN 37922 USA.
[Pasupulati, Subbaiah] Oak Creek Energy Syst Inc, Mojave, CA 93501 USA.
RP Muljadi, E (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM eduard.muljadi@nrel.gov; nader.samaan@pnnl.gov;
vahan.gevorgian@nrel.gov; jun@enernex.com; venkata.viz@gmail.com
OI Samaan, Nader/0000-0001-9478-3007
NR 12
TC 13
Z9 13
U1 0
U2 1
PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
PI PISCATAWAY
PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
SN 0093-9994
J9 IEEE T IND APPL
JI IEEE Trans. Ind. Appl.
PD JAN-FEB
PY 2013
VL 49
IS 1
BP 284
EP 292
DI 10.1109/TIA.2012.2228831
PG 9
WC Engineering, Multidisciplinary; Engineering, Electrical & Electronic
SC Engineering
GA 073ES
UT WOS:000313726900031
ER
PT J
AU Sen, S
AF Sen, Satyabrata
TI OFDM Radar Space-Time Adaptive Processing by Exploiting Spatio-Temporal
Sparsity
SO IEEE TRANSACTIONS ON SIGNAL PROCESSING
LA English
DT Article
DE Adaptive waveform design; generalized eigenvalue-eigenvector; OFDM
radar; residual sparse-recovery; space-time adaptive processing;
spatio-temporal sparsity
ID MIMO RADAR; STAP; REPRESENTATION; PERFORMANCE; PROJECTIONS; ARRAYS;
FILTER
AB We propose a sparsity-based space-time adaptive processing (STAP) algorithm to detect a slowly-moving target using an orthogonal frequency division multiplexing (OFDM) radar. We observe that the target and interference spectra are inherently sparse in the spatio-temporal domain. Hence, we exploit that sparsity to develop an efficient STAP technique that utilizes considerably lesser number of secondary data and produces an equivalent performance as the other existing STAP techniques. In addition, the use of an OFDM signal increases the frequency diversity of our system, as different scattering centers of a target resonate at different frequencies, and thus improves the target detectability. First, we formulate a realistic sparse-measurement model for an OFDM radar considering both the clutter and jammer as the interfering sources. Then, we apply a residual sparse-recovery technique based on the LASSO estimator to estimate the target and interference covariance matrices, and subsequently compute the optimal STAP-filter weights. Our numerical results demonstrate a comparative performance analysis of the proposed sparse-STAP algorithm with four other existing STAP methods. Furthermore, we discover that the OFDM-STAP filter-weights are adaptable to the frequency-variabilities of the target and interference responses, in addition to the spatio-temporal variabilities. Hence, by better utilizing the frequency variabilities, we propose an adaptive OFDM-waveform design technique, and consequently gain a significant amount of STAP-performance improvement.
C1 Oak Ridge Natl Lab, Ctr Engn Syst Adv Res, Comp Sci & Math Div, Oak Ridge, TN 37831 USA.
RP Sen, S (reprint author), Oak Ridge Natl Lab, Ctr Engn Syst Adv Res, Comp Sci & Math Div, Oak Ridge, TN 37831 USA.
EM sens@ornl.gov
OI Sen, Satyabrata/0000-0001-9918-4409
FU U.S. Department of Energy [DE-AC05-00OR22725]
FX Manuscript received January 20, 2012; revised May 24, 2012; accepted
September 18, 2012. Date of publication October 03, 2012; date of
current version December 11, 2012. The associate editor coordinating the
review of this manuscript and approving it for publication was Prof.
Maria Sabrina Greco. This work was performed while the author was a
Eugene P. Wigner Fellow and staff member with the Oak Ridge National
Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of
Energy under Contract DE-AC05-00OR22725.
NR 49
TC 20
Z9 26
U1 1
U2 28
PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
PI PISCATAWAY
PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
SN 1053-587X
EI 1941-0476
J9 IEEE T SIGNAL PROCES
JI IEEE Trans. Signal Process.
PD JAN
PY 2013
VL 61
IS 1
BP 118
EP 130
DI 10.1109/TSP.2012.2222387
PG 13
WC Engineering, Electrical & Electronic
SC Engineering
GA 075OJ
UT WOS:000313896100014
ER
PT J
AU Latham, JP
Xiang, JS
Belayneh, M
Nick, HM
Tsang, CF
Blunt, MJ
AF Latham, John-Paul
Xiang, Jiansheng
Belayneh, Mandefro
Nick, Hamidreza M.
Tsang, Chin-Fu
Blunt, Martin J.
TI Modelling stress-dependent permeability in fractured rock including
effects of propagating and bending fractures
SO INTERNATIONAL JOURNAL OF ROCK MECHANICS AND MINING SCIENCES
LA English
DT Article
DE Hydro-mechanical coupling; Deformation; Fracturing; Fracture-matrix;
Fluid flow; Numerical simulation
ID FINITE-ELEMENT; NUMERICAL SIMULATIONS; POROUS-MEDIA; 2-PHASE FLOW;
FLUID-FLOW; TRANSPORT; APERTURE; RESERVOIRS; SINGLE; LENGTH
AB The influence of in-situ stresses on flow processes in fractured rock is investigated using a novel modelling approach. The combined finite-discrete element method (FEMDEM) is used to model the deformation of a fractured rock mass. The fracture wall displacements and aperture changes are modelled in response to uniaxial and biaxial stress states. The resultant changes in flow properties of the rock mass are investigated using the Complex Systems Modelling Platform (CSMP++). CSMP++ is used to model single-phase flow through fractures with variable aperture and a permeable rock matrix. The study is based on a geological outcrop mapping of a low density fracture pattern that includes the realism of intersections, bends and segmented features. By applying far-field (boundary) stresses to a square region, geologically important phenomena are modelled including fracture-dependent stress heterogeneity, the re-activation of pre-existing fractures (i.e. opening, closing and shearing), the propagation of new fractures and the development of fault zones. Flow anisotropy is investigated under various applied stresses and matrix permeabilities. In-situ stress conditions that encourage a closing of fractures together with a more pervasive matrix-dominated flow are identified. These are compared with conditions supporting more localised flow where fractures are prone to dilatational shearing and can be more easily exploited by fluids. The natural fracture geometries modelled in this work are not perfectly straight, promoting fracture segments that dilate as they shear. We have demonstrated the introduction of several realistic processes that have an influence on natural systems: fractures can propagate with wing cracks; there is the potential for new fractures to connect with existing fractures, thus increasing the connectivity and flow; blocks can rotate when bounded by fractures, bent fractures lead to locally different aperture development; highly heterogeneous stress distributions emerge naturally. Results presented in this work provide a mechanically rigorous demonstration that a change in the stress state can cause reactivation of pre-existing fractures and channelling of flow in critically stressed fractures. (c) 2012 Elsevier Ltd. All rights reserved.
C1 [Latham, John-Paul; Xiang, Jiansheng; Tsang, Chin-Fu; Blunt, Martin J.] Univ London Imperial Coll Sci Technol & Med, Dept Earth Sci & Engn, London, England.
[Belayneh, Mandefro] Senergy Oil & Gas Ltd, London, England.
[Nick, Hamidreza M.] Univ Utrecht, Dept Earth Sci, NL-3508 TC Utrecht, Netherlands.
[Tsang, Chin-Fu] Lawrence Berkeley Lab, Berkeley, CA USA.
RP Latham, JP (reprint author), Univ London Imperial Coll Sci Technol & Med, Dept Earth Sci & Engn, London, England.
EM j.p.latham@imperial.ac.uk
RI M. Nick, Hamidreza/N-2625-2014;
OI M. Nick, Hamidreza/0000-0002-0623-6095; Blunt,
Martin/0000-0002-8725-0250; Latham, John-Paul/0000-0002-9410-3945
NR 51
TC 25
Z9 30
U1 1
U2 58
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 JAN
PY 2013
VL 57
BP 100
EP 112
DI 10.1016/j.ijrmms.2012.08.002
PG 13
WC Engineering, Geological; Mining & Mineral Processing
SC Engineering; Mining & Mineral Processing
GA 075LK
UT WOS:000313887500010
ER
PT J
AU Shi, H
Gutierrez, OY
Haller, GL
Mei, DH
Rousseau, R
Lercher, JA
AF Shi, Hui
Gutierrez, Oliver Y.
Haller, Gary L.
Mei, Donghai
Rousseau, Roger
Lercher, Johannes A.
TI Structure sensitivity of hydrogenolytic cleavage of endocyclic and
exocyclic C-C bonds in methylcyclohexane over supported iridium
particles
SO JOURNAL OF CATALYSIS
LA English
DT Article
DE Iridium; Methylcyclohexane; Ring opening; Hydrogenolysis; Demethylation;
Structure sensitivity
ID RING-OPENING CATALYSTS; ETHANE HYDROGENOLYSIS; (110)-(1X2) SURFACES;
ZEOLITE CATALYSTS; MODEL CATALYSTS; METAL-SUPPORT; RH CATALYSTS;
METHYLCYCLOPENTANE; DECALIN; SELECTIVITY
AB Structure sensitivities, H-2 pressure effects, and temperature dependencies for rates and selectivities of endo- and exocyclic C-C bond cleavage in methylcyclohexane were studied over supported Ir catalysts. The rate of endocyclic C-C bond cleavage first decreased and then increased with declining Ir dispersion from 0.65 to 0.035. The ring opening (RO) product distribution remained unchanged with varying H-2 pressure on small Ir particles, while further shifting to methylhexanes with increasing H-2 pressure on large particles. In contrast, the rate and selectivity of exocyclic C-C bond cleavage decreased monotonically with increasing H-2 pressure and decreasing Ir particle size. The distinct dependencies of endocyclic and exocyclic C-C bond cleavage pathways on Ir dispersion and H-2 pressure suggest that they are mediated by surface species with different ensemble size requirements. DFT calculations were performed on an Ir-50 cluster and an Ir(111) surface, with or without pre-adsorbed hydrogen atoms, to provide insight into the observed effects of particle size and H-2 pressure on RO pathways. On small Ir particles, the calculated dehydrogenation enthalpies for all endocyclic bonds were similar and affected to similar extents by H-2 pressure; on large particles, the selectivity to n-heptane (via substituted C-C bond cleavage) was even lower than on small particles as a result of the least favorable adsorption and dehydrogenation energetics for hindered bonds. (c) 2012 Elsevier Inc. All rights reserved.
C1 [Shi, Hui; Gutierrez, Oliver Y.; Haller, Gary L.; Lercher, Johannes A.] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany.
[Shi, Hui; Gutierrez, Oliver Y.; Haller, Gary L.; Lercher, Johannes A.] Tech Univ Munich, Catalysis Res Ctr, D-85747 Garching, Germany.
[Mei, Donghai; Rousseau, Roger; Lercher, Johannes A.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
RP Lercher, JA (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85747 Garching, Germany.
EM johannes.lercher@ch.tum.de
RI Mei, Donghai/A-2115-2012; Rousseau, Roger/C-3703-2014; Shi,
Hui/J-7083-2014; Mei, Donghai/D-3251-2011;
OI Mei, Donghai/0000-0002-0286-4182; Gutierrez Tinoco,
Oliver/0000-0001-9163-4786
FU US Department of Energy (DOE), Office of Basic Energy Sciences, Division
of Chemical Sciences, Geosciences Biosciences [DE-AC05-76RL01830]; US
Department of Energy's Office of Biological and Environmental Research;
Elitenetzwerk Bayern NanoCat
FX Hui Shi thanks the Elitenetzwerk Bayern NanoCat for a Ph.D. grant and
financial support. Prof. Dr. Xuebing Li (Qingdao Institute of Bioenergy
and Bioprocess Technology, Chinese Academy of Sciences, China) is
gratefully acknowledged for his help in technical aspects. The authors
are indebted to Dipl.-Ing. Xaver Hecht for the help with construction of
the reactor setup and for conducting N2 physisorption and
H2 chemisorption measurements. The theoretical part of this
work was supported by the by the US Department of Energy (DOE), Office
of Basic Energy Sciences, Division of Chemical Sciences, Geosciences &
Biosciences under Contract DE-AC05-76RL01830. Pacific Northwest National
Laboratory (PNNL) is a multiprogram national laboratory operated for DOE
by Battelle. The computing time is provided by the user project from
EMSL, a national scientific user facility sponsored by the US Department
of Energy's Office of Biological and Environmental Research and located
at Pacific Northwest National Laboratory. Part of computing time is also
provided by National Energy Research Scientific Computing Center (NERSC)
at Berkeley National Laboratory.
NR 46
TC 14
Z9 14
U1 2
U2 85
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0021-9517
J9 J CATAL
JI J. Catal.
PD JAN
PY 2013
VL 297
BP 70
EP 78
DI 10.1016/j.jcat.2012.09.018
PG 9
WC Chemistry, Physical; Engineering, Chemical
SC Chemistry; Engineering
GA 078YH
UT WOS:000314136500008
ER
PT J
AU Turcu, RVF
Hoyt, DW
Rosso, KM
Sears, JA
Loring, JS
Felmy, AR
Hu, JZ
AF Turcu, Romulus V. F.
Hoyt, David W.
Rosso, Kevin M.
Sears, Jesse A.
Loring, John S.
Felmy, Andrew R.
Hu, Jian Zhi
TI Rotor design for high pressure magic angle spinning nuclear magnetic
resonance
SO JOURNAL OF MAGNETIC RESONANCE
LA English
DT Article
DE NMR; MAS; High pressure; Sample cell; MAS rotor
ID NMR-SPECTROSCOPY; CARBON-DIOXIDE; SUPERCRITICAL CO2; FORSTERITE;
SEQUESTRATION; AQUIFER; SILICA; SPEED; BRINE; PROBE
AB High pressure magic angle spinning (MAS) nuclear magnetic resonance (NMR) with a sample spinning rate exceeding 2.1 kHz and pressure greater than 165 bar has never been realized. In this work, a new sample cell design is reported, suitable for constructing cells of different sizes. Using a 7.5 mm high pressure MAS rotor as an example, internal pressure as high as 200 bar at a sample spinning rate of 6 kHz is achieved. The new high pressure MAS rotor is re-usable and compatible with most commercial NMR setups, exhibiting low H-1 and C-13 NMR background and offering maximal NMR sensitivity. As an example of its many possible applications, this new capability is applied to determine reaction products associated with the carbonation reaction of a natural mineral, antigorite ((Mg,Fe2+)(3)Si2O5(OH)(4)), in contact with liquid water in water-saturated supercritical CO2 (scCO(2)) at 150 bar and 50 degrees C. This mineral is relevant to the deep geologic disposal of CO2, but its iron content results in too many sample spinning sidebands at low spinning rate. Hence, this chemical system is a good case study to demonstrate the utility of the higher sample spinning rates that can be achieved by our new rotor design. We expect this new capability will be useful for exploring solid-state, including interfacial, chemistry at new levels of high-pressure in a wide variety of fields. (C) 2012 Elsevier Inc. All rights reserved.
C1 [Turcu, Romulus V. F.; Hoyt, David W.; Rosso, Kevin M.; Sears, Jesse A.; Loring, John S.; Felmy, Andrew R.; Hu, Jian Zhi] Pacific NW Natl Lab, Richland, WA 99354 USA.
RP Hu, JZ (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA.
EM Jianzhi.Hu@pnl.gov
RI Hoyt, David/H-6295-2013; Turcu, Flaviu/B-3555-2015; Hu, Jian
Zhi/F-7126-2012
OI Turcu, Flaviu/0000-0002-0857-9868;
FU Carbon Sequestration Initiative (CSI); Laboratory Directed Research and
Development (LDRD) at Pacific Northwest National Laboratory (PNNL);
DOE-BES-SISGR project; Department of Energy's Office of Biological and
Environmental Research
FX This research was supported by the Carbon Sequestration Initiative (CSI)
funded by Laboratory Directed Research and Development (LDRD) at Pacific
Northwest National Laboratory (PNNL), and in part by a DOE-BES-SISGR
project. 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 25
TC 14
Z9 14
U1 4
U2 44
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1090-7807
J9 J MAGN RESON
JI J. Magn. Reson.
PD JAN
PY 2013
VL 226
BP 64
EP 69
DI 10.1016/j.jmr.2012.08.009
PG 6
WC Biochemical Research Methods; Physics, Atomic, Molecular & Chemical;
Spectroscopy
SC Biochemistry & Molecular Biology; Physics; Spectroscopy
GA 079RU
UT WOS:000314190700008
PM 23220181
ER
PT J
AU Straub, T
Baird, C
Bartholomew, RA
Colburn, H
Seiner, D
Victry, K
Zhang, L
Bruckner-Lea, CJ
AF Straub, Timothy
Baird, Cheryl
Bartholomew, Rachel A.
Colburn, Heather
Seiner, Derrick
Victry, Kristin
Zhang, Li
Bruckner-Lea, Cynthia J.
TI Estimated copy number of Bacillus anthracis plasmids pXO1 and pXO2 using
digital PCR
SO JOURNAL OF MICROBIOLOGICAL METHODS
LA English
DT Article
DE Digital PCR; Real-time PCR; Copy number; Bacillus anthracis; Plasmids
ID REAL-TIME PCR; DNA; QUANTIFICATION; SEQUENCE
AB We evaluated digital PCR (dPCR) to directly enumerate plasmid and chromosome copies in three strains of Bacillus anthracis. Copy number estimates based on conventional quantitative PCR (qPCR) highlighted the variability of using qPCR to measure copy number whereas estimates based on direct sequencing are comparable to dPCR. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Straub, Timothy; Baird, Cheryl; Bartholomew, Rachel A.; Colburn, Heather; Seiner, Derrick; Victry, Kristin; Zhang, Li; Bruckner-Lea, Cynthia J.] Pacific NW Natl Lab, Chem & Biol Signature Sci Grp, Natl Secur Directorate, Richland, WA 99354 USA.
RP Straub, T (reprint author), Pacific NW Natl Lab, Chem & Biol Signature Sci Grp, Natl Secur Directorate, POB 999,MS P750, Richland, WA 99354 USA.
EM Timothy.Straub@pnnl.gov
RI Baird, Cheryl/F-6569-2011
FU United States Department of Homeland Security Science and Technology
Directorate [HSHQDC-08-X-00843]; U.S. Department of Energy
[DE-AC06-76RLO]; DHS ST [HSHQDC-08-X-00763]
FX This effort was funded by the United States Department of Homeland
Security Science and Technology Directorate under contract
HSHQDC-08-X-00843. Pacific Northwest National Laboratory is operated by
Battelle for the U.S. Department of Energy under contract DE-AC06-76RLO.
We are especially grateful to Dr. Norman Doggett at Los Alamos
Laboratory for the training and the Fluidigm BioMark (TM) HD digital PCR
instrument used for this research. Dr. Doggett is also funded by DHS S&T
under contract HSHQDC-08-X-00763. A portion of this contract funding was
used to purchase the Fluidigm instrument.
NR 16
TC 8
Z9 9
U1 0
U2 25
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0167-7012
J9 J MICROBIOL METH
JI J. Microbiol. Methods
PD JAN
PY 2013
VL 92
IS 1
BP 9
EP 10
DI 10.1016/j.mimet.2012.10.013
PG 2
WC Biochemical Research Methods; Microbiology
SC Biochemistry & Molecular Biology; Microbiology
GA 078BR
UT WOS:000314073600002
PM 23142659
ER
PT J
AU Lima, E
Diaz, A
Guizar-Sicairos, M
Gorelick, S
Pernot, P
Schleier, T
Menzel, A
AF Lima, E.
Diaz, A.
Guizar-Sicairos, M.
Gorelick, S.
Pernot, P.
Schleier, T.
Menzel, A.
TI Cryo-scanning x-ray diffraction microscopy of frozen-hydrated yeast
SO JOURNAL OF MICROSCOPY
LA English
DT Article
DE Coherent x-ray diffraction; frozen-hydrated imaging; ptychography;
scanning x-ray diffraction microscopy
ID ELECTRON-MICROSCOPY; TOMOGRAPHY; RESOLUTION; CELLS; ULTRASTRUCTURE;
NANOSCALE; PROTEIN
AB We developed cryo-scanning x-ray diffraction microscopy, utilizing hard x-ray ptychography at cryogenic temperature, for the noninvasive, high-resolution imaging of wet, extended biological samples and report its first frozen-hydrated imaging. Utilizing phase contrast at hard x-rays, cryo-scanning x-ray diffraction microscopy provides the penetration power suitable for thick samples while retaining sensitivity to minute density changes within unstained samples. It is dose-efficient and further minimizes radiation damage by keeping the wet samples at cryogenic temperature. We demonstrate these capabilities in two dimensions by imaging unstained frozen-hydrated budding yeast cells, achieving a spatial resolution of 85 nm with a phase sensitivity of 0.0053 radians. The current work presents the feasibility of cryo-scanning x-ray diffraction microscopy for quantitative, high-resolution imaging of unmodified biological samples extending to tens of micrometres.
C1 [Lima, E.] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA.
[Diaz, A.; Guizar-Sicairos, M.; Gorelick, S.; Schleier, T.; Menzel, A.] Paul Scherrer Inst, Villigen, Switzerland.
[Pernot, P.] European Synchrotron Radiat Facil, F-38043 Grenoble, France.
RP Lima, E (reprint author), Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA.
EM elima@bnl.gov
RI Diaz, Ana/I-4139-2013; Guizar-Sicairos, Manuel/I-4899-2013; Menzel,
Andreas/C-4388-2012
OI Diaz, Ana/0000-0003-0479-4752; Menzel, Andreas/0000-0002-0489-609X
FU U.S. Department of Energy, Office of Science [DE-AC02-98CH10886]
FX X-ray measurements were performed at the cSAXS beamline (X12SA) of the
Swiss Light Source, Paul Scherrer Institut, Villigen, Switzerland. The
work at Brookhaven National Laboratory was supported by the U.S.
Department of Energy, Office of Science, under Contact No.
DE-AC02-98CH10886. The authors thank Roger Wepf for providing the
cryo-plunging equipment and Xavier Donath for excellent technical
support at the cSAXS beamline.
NR 43
TC 20
Z9 20
U1 1
U2 32
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0022-2720
J9 J MICROSC-OXFORD
JI J. Microsc..
PD JAN
PY 2013
VL 249
IS 1
BP 1
EP 7
DI 10.1111/j.1365-2818.2012.03682.x
PG 7
WC Microscopy
SC Microscopy
GA 076UO
UT WOS:000313984000001
ER
PT J
AU Landau, SM
Breault, C
Joshi, AD
Pontecorvo, M
Mathis, CA
Jagust, WJ
Mintun, MA
AF Landau, Susan M.
Breault, Christopher
Joshi, Abhinay D.
Pontecorvo, Michael
Mathis, Chester A.
Jagust, William J.
Mintun, Mark A.
CA Alzheimer's Dis Neuroimaging
TI Amyloid-beta Imaging with Pittsburgh Compound B and Florbetapir:
Comparing Radiotracers and Quantification Methods
SO JOURNAL OF NUCLEAR MEDICINE
LA English
DT Article
DE amyloid-beta; Alzheimer's disease; PET imaging
ID POSITRON-EMISSION-TOMOGRAPHY; MILD COGNITIVE IMPAIRMENT;
ALZHEIMERS-DISEASE; F 18; PET; RADIOLIGAND; DEPOSITION; DEMENTIA
AB C-11-Pittsburgh compound B (C-11-PiB) and F-18-florbetapir amyloid-beta (A beta) PET radioligands have had a substantial impact on Alzheimer disease research. Although there is evidence that both radioligands bind to fibrillar A beta in the brain, direct comparisons in the same individuals have not been reported. Here, we evaluated PiB and florbetapir in a retrospective convenience sample of cognitively normal older controls, patients with mild cognitive impairment, and patients with Alzheimer disease from the Alzheimer's Disease Neuroimaging Initiative (ADNI). Methods: From the ADNI database, 32 participants were identified who had undergone at least 1 PiB study and subsequently underwent a florbetapir study approximately 1.5 y after the last PiB study. Cortical PiB and florbetapir retention was quantified using several different methods to determine the effect of preprocessing factors (such as smoothing and reference region selection) and image processing pipelines. Results: There was a strong association between PiB and florbetapir cortical retention ratios (Spearman rho = 0.86-0.95), and these were slightly lower than cortical retention ratios for consecutive PiB scans (Spearman rho = 0.96-0.98) made approximately 1.1 y apart. Cortical retention ratios for A beta-positive subjects tended to be higher for PiB than for florbetapir images, yielding slopes for linear regression of florbetapir against PiB of 0.59-0.64. Associations between consecutive PiB scans and between PiB and florbetapir scans remained strong, regardless of processing methods such as smoothing, spatial normalization to a PET template, and use of reference regions. The PiB-florbetapir association was used to interconvert cutoffs for A beta positivity and negativity between the 2 radioligands, and these cutoffs were highly consistent in their assignment of A beta status. Conclusion: PiB and florbetapir retention ratios were strongly associated in the same individuals, and this relationship was consistent across several data analysis methods, despite scan-rescan intervals of more than a year. Cutoff thresholds for determining positive or negative A beta status can be reliably transformed from PiB to florbetapir units or vice versa using a population scanned with both radioligands.
C1 [Landau, Susan M.; Jagust, William J.] Univ Calif Berkeley, Helen Wills Neurosci Inst, Berkeley, CA 94720 USA.
[Landau, Susan M.; Jagust, William J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
[Landau, Susan M.; Breault, Christopher; Joshi, Abhinay D.; Pontecorvo, Michael; Mintun, Mark A.] Avid Radiopharmaceut Inc, Philadelphia, PA USA.
[Mathis, Chester A.] Univ Pittsburgh, Dept Radiol, PET Facil, Pittsburgh, PA 15260 USA.
[Jagust, William J.] Univ Calif Berkeley, Sch Publ Hlth, Berkeley, CA 94720 USA.
RP Landau, SM (reprint author), Univ Calif Berkeley, Helen Wills Neurosci Inst, 118 Barker Hall,MC 3190, Berkeley, CA 94720 USA.
EM slandau@berkeley.edu
FU ADNI (National Institutes of Health) [U01 AG024904]; Avid
Radiopharmaceuticals, Inc.; NIH [U01 AG024904, P30AG010129, K01
AG030514, P30 AG010129]; Dana Foundation; National Institute on Aging,
the National Institute of Biomedical Imaging and Bioengineering;
Canadian Institutes of Health Research
FX The costs of publication of this article were defrayed in part by the
payment of page charges. Therefore, and solely to indicate this fact,
this article is hereby marked "advertisement" in accordance with 18 USC
section 1734. Data collection and sharing for this project was funded by
the ADNI (National Institutes of Health grant U01 AG024904). This
research was also supported by Avid Radiopharmaceuticals, Inc.; NIH
grants P30AG010129, K01 AG030514, and U01 AG024904; and the Dana
Foundation.; ADNI is funded by the National Institute on Aging, the
National Institute of Biomedical Imaging and Bioengineering, and through
generous contributions from the following: Abbott, Alzheimer's
Association, Alzheimer's Drug Discovery Foundation, Amorfix Life
Sciences Ltd., AstraZeneca, Bayer HealthCare, BioClinica, Inc., Biogen
Idec Inc., Bristol-Myers Squibb Co., Eisai Inc., Elan Pharmaceuticals
Inc., Eli Lilly and Company, F. Hoffmann-La Roche Ltd. and its
affiliated company Genentech, Inc., GE Healthcare, Innogenetics, N.V.,
IXICO Ltd., Janssen Alzheimer Immunotherapy Research & Development, LLC,
Johnson & Johnson Pharmaceutical Research & Development LLC, Medpace,
Inc., Merck & Co., Inc., Meso Scale Diagnostics, LLC, Novartis
Pharmaceuticals Corp., Pfizer Inc., Servier, Synarc Inc., and Takeda
Pharmaceutical Co.. The Canadian Institutes of Health Research is
providing funds to support ADNI clinical sites in Canada. Private sector
contributions are facilitated by the Foundation for the National
Institutes of Health (www.fnih.org). The grantee organization is the
Northern California Institute for Research and Education, and the study
is coordinated by the Alzheimer's Disease Cooperative Study at the
University of California, San Diego. ADNI data are disseminated by the
Laboratory for Neuro Imaging at the University of California, Los
Angeles. This research was also supported by NIH grants P30 AG010129 and
K01 AG030514.
NR 20
TC 82
Z9 82
U1 2
U2 19
PU SOC NUCLEAR MEDICINE INC
PI RESTON
PA 1850 SAMUEL MORSE DR, RESTON, VA 20190-5316 USA
SN 0161-5505
J9 J NUCL MED
JI J. Nucl. Med.
PD JAN
PY 2013
VL 54
IS 1
BP 70
EP 77
DI 10.2967/jnumed.112.109009
PG 8
WC Radiology, Nuclear Medicine & Medical Imaging
SC Radiology, Nuclear Medicine & Medical Imaging
GA 071PN
UT WOS:000313606800032
PM 23166389
ER
PT J
AU Shvartsburg, AA
Seim, TA
Danielson, WF
Norheim, R
Moore, RJ
Anderson, GA
Smith, RD
AF Shvartsburg, Alexandre A.
Seim, Tom A.
Danielson, William F.
Norheim, Randy
Moore, Ronald J.
Anderson, Gordon A.
Smith, Richard D.
TI High-Definition Differential Ion Mobility Spectrometry with Resolving
Power up to 500
SO JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
LA English
DT Article
DE Ion mobility spectrometry; Differential IMS; FAIMS; High-resolution
analyses
ID FLIGHT MASS-SPECTROMETER; ESI-FAIMS-MS; SEPARATION PROCESS; HISTONE
TAILS; RESOLUTION; ANALYZERS; GASES; SYSTEM
AB As the resolution of analytical methods improves, further progress tends to be increasingly limited by instrumental parameter instabilities that were previously inconsequential. This is now the case with differential ion mobility spectrometry (FAIMS), where fluctuations of the voltages and gas pressure have become critical. A new high-definition generator for FAIMS compensation voltage reported here provides a stable and accurate output than can be scanned with negligible steps. This reduces the spectral drift and peak width, thus improving the resolving power (R) and resolution. The gain for multiply-charged peptides that have narrowest peaks is up to similar to 40 %, and R similar to 400-500 is achievable using He/N-2 or H-2/N-2 gas mixtures.
C1 [Shvartsburg, Alexandre A.; Seim, Tom A.; Danielson, William F.; Norheim, Randy; Moore, Ronald J.; Anderson, Gordon A.; Smith, Richard D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
RP Shvartsburg, AA (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
EM alexandre.shvartsburg@pnl.gov
RI Smith, Richard/J-3664-2012
OI Smith, Richard/0000-0002-2381-2349
FU NIGMS [8P41 GM 103493-10]; PNNL use-at-facility funds
FX The authors thank Dr. Keqi Tang for discussions and Dr. Yupeng Zheng and
Professor Neil Kelleher for sharing the histone samples. This research
was supported by NIGMS (8P41 GM 103493-10) and PNNL use-at-facility
funds. Work was performed in the Environmental Molecular Sciences
Laboratory, a US DoE OBER national scientific user facility at PNNL.
NR 33
TC 23
Z9 23
U1 1
U2 58
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1044-0305
J9 J AM SOC MASS SPECTR
JI J. Am. Soc. Mass Spectrom.
PD JAN
PY 2013
VL 24
IS 1
BP 109
EP 114
DI 10.1007/s13361-012-0517-5
PG 6
WC Biochemical Research Methods; Chemistry, Analytical; Chemistry,
Physical; Spectroscopy
SC Biochemistry & Molecular Biology; Chemistry; Spectroscopy
GA 077RD
UT WOS:000314044300013
PM 23345059
ER
PT J
AU Abouimrane, A
Odom, SA
Tavassol, H
Schulmerich, MV
Wu, HM
Bhargava, R
Gewirth, AA
Moore, JS
Amine, K
AF Abouimrane, Ali
Odom, Susan A.
Tavassol, Hadi
Schulmerich, Matthew V.
Wu, Huiming
Bhargava, Rohit
Gewirth, Andrew A.
Moore, Jeffrey. S.
Amine, Khalil
TI 3-Hexylthiophene as a Stabilizing Additive for High Voltage Cathodes in
Lithium-Ion Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ELECTROCHEMICAL-BEHAVIOR; RECHARGEABLE BATTERIES; LINI0.5MN1.5O4 SPINEL;
RATE CAPABILITY; ELECTROLYTE; SPECTROSCOPY; TEMPERATURES; PERFORMANCE;
INSERTION; LICOO2
AB 3-Hexylthiophene was incorporated into battery electrolyte as a life-extending additive. Upon oxidation, this monomer forms a conductive, conjugated polymer, resulting in significant increase in the cycle lifetimes of lithium half-cells containing high capacity Li1.2Ni0.15Co0.1Mn0.55O2 and high voltage LiNi0.5Mn1.5O4 cathodes. This additive significantly reduces the interfacial impedance growth observed in the cell without additive, which indicates an effective protection of the interface when using 3-hexythiophene. We also observed an improvement in safety when 3-hexylthiophene was incorporated. Electron microscopy images show the new polymer on the cathode surface, specifically poly(3-hexylthiophene) as supported by characterization of the cathode surface using vibrational spectroscopy (Raman and infrared) and mass spectrometry (MALDI). (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.039302jes] All rights reserved.
C1 [Abouimrane, Ali; Wu, Huiming; Amine, Khalil] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60539 USA.
[Odom, Susan A.; Tavassol, Hadi; Moore, Jeffrey. S.] Univ Illinois, Dept Chem, Urbana, IL 61801 USA.
[Odom, Susan A.; Schulmerich, Matthew V.; Bhargava, Rohit; Gewirth, Andrew A.; Moore, Jeffrey. S.] Univ Illinois, Beckman Inst Adv Sci & Technol, Urbana, IL 61801 USA.
[Schulmerich, Matthew V.; Bhargava, Rohit] Univ Illinois, Micro & Nanotechnol Lab, Dept Bioengn, Urbana, IL 61801 USA.
RP Abouimrane, A (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60539 USA.
EM jsmoore@illinois.edu; amine@anl.gov
RI Amine, Khalil/K-9344-2013;
OI Bhargava, Rohit/0000-0001-7360-994X
FU Center for Electrical Energy Storage, an Energy Frontier Research
Center; U.S. Department of Energy, Office of Science, Office of Basic
Energy Sciences [919 DOE ANL 9F-31921 NS]; National Science Foundation
through a National Science and Engineering Initiative [DMR-0642573]; NSF
[CHE 0957849]; National Science Foundation for an American
Competitiveness in Chemistry Fellowship; ARRA
FX Funding for the majority of this work, including battery fabrication,
electrical charactization, and SEM imaging was supported by the Center
for Electrical Energy Storage, an Energy Frontier Research Center funded
by the U.S. Department of Energy, Office of Science, Office of Basic
Energy Sciences (Award Number 919 DOE ANL 9F-31921 NS). Support for
Raman and IR imaging was provided by the National Science Foundation
through a National Science and Engineering Initiative (Award Number
DMR-0642573) and NSF CHE 0957849. SAO thanks the National Science
Foundation for an American Competitiveness in Chemistry Fellowship
funded by the ARRA. We thank Dr. Haijun Yao of Mass Spectrometry
Laboratory of School of Chemical Sciences of University of Illinois for
assistance with MALDI.
NR 38
TC 23
Z9 25
U1 2
U2 169
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP A268
EP A271
DI 10.1149/2.039302jes
PG 4
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600010
ER
PT J
AU Dogan, F
Joyce, C
Vaughey, JT
AF Dogan, Fulya
Joyce, Christopher
Vaughey, John T.
TI Formation of Silicon Local Environments upon Annealing for Silicon
Anodes: A Si-29 Solid State NMR Study
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID NUCLEAR-MAGNETIC-RESONANCE; LITHIUM-ION BATTERIES; POROUS SILICON;
ELECTRODES; SURFACE; SI; SPECTROSCOPY; NANOWIRES; GROWTH; CARBON
AB Si-29 magic angle spinning nuclear magnetic resonance (MAS NMR) has been used to characterize the binding interactions and interfacial phases formed between silicon and copper in a series of all-inorganic negative electrodes. The phases identified were correlated with electrochemical performance of the electrode. The electrode materials were prepared by copper deposition on silicon particles with varying Cu:Si ratios followed by heat-treatment at varying temperatures. Initial studies of the electrochemical performance of the anode materials indicated that samples with a 1:4 copper to silicon ratios and annealed at temperatures below 700 degrees C had the best cycling performance. Utilizing Si-29 MAS NMR we have been able to show that the best electrodes possess a single silicon local environment (from elemental silicon) and very little Cu3Si intermetallic formation. Electrodes with the compositions Cu:6Si and Cu:8Si annealed at certain conditions showed additional silicon resonances at -75, -92, -107 and 750 ppm and poor electrochemical performance. Combination of Si-29 Single Pulse and H-1/Si-29 Cross Polarization techniques were performed to study the nature of these silicon local environments. Preliminary assignments indicate that the presence of surface oxidation and hydration (from annealing process) are key variables that limit the electrochemical activity of the electrode. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.069302jes] All rights reserved.
C1 [Dogan, Fulya; Joyce, Christopher; Vaughey, John T.] Argonne Natl Lab, Chem Sci & Engn Div, Electrochem Energy Storage Grp, Argonne, IL 60439 USA.
RP Dogan, F (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Electrochem Energy Storage Grp, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM fdogan@anl.gov
OI Vaughey, John/0000-0002-2556-6129
FU Office of Vehicle Technologies (Batteries for Advanced Transportation
Technologies (BATT) Program) of the U.S. Department of Energy [DEAC02-
06CH11357]
FX The authors thank Sara A. Bauer, Dr. Lynn Trahey and Dr. Baris Key for
their assistance. Support to conduct this work came from the Office of
Vehicle Technologies (Batteries for Advanced Transportation Technologies
(BATT) Program) of the U.S. Department of Energy under Contract No.
DEAC02- 06CH11357 and is gratefully acknowledged.
NR 23
TC 6
Z9 7
U1 1
U2 38
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP A312
EP A319
DI 10.1149/2.069302jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600018
ER
PT J
AU Li, JL
Armstrong, BL
Kiggans, J
Daniel, C
Wood, DL
AF Li, Jianlin
Armstrong, Beth L.
Kiggans, Jim
Daniel, Claus
Wood, David L., III
TI Lithium Ion Cell Performance Enhancement Using Aqueous LiFePO4 Cathode
Dispersions and Polyethyleneimine Dispersant
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LICOO2 CATHODES; ELECTROCHEMICAL PERFORMANCE; COMPOSITE ELECTRODES;
CYCLIC VOLTAMMETRY; SCAN RATE; BATTERIES; BINDER; OPTIMIZATION;
HOMOGENEITY; MECHANISM
AB Switching manufacturing of composite battery electrodes from an organic system to an aqueous system provides both economic and environmental advantages. However, particle agglomeration of the electrode components and poor wetting of electrode dispersions to the current collectors are inherently introduced. Particle agglomeration can be mitigated by selection of appropriate dispersants. This research examines the effect of dispersant, poly(ethyleneimine) (PEI), on the associated morphology and electrochemical performance of LiFePO4. The addition of PEI reduces the agglomerate size and contributes to a more homogeneous distribution of cathode constituents, which results in a smoother, more uniform cathode surface. The LiFePO4 cathodes with PEI demonstrated a higher Li+ diffusion coefficient (1 x 10(-14) cm(2) s(-1)), better initial capacity (>142 mAh g(-1)), greater capacity retention (similar to 100%), and superior rate performance compared to the cathodes without PEI. When PEI concentration was varied, the LiFePO4 cathode with 2 wt% PEI exhibited the best performance at 167 mAh g(-1) capacity (98% of the theoretical capacity) and 100% retention after 50 cycles when discharged at 0.2C at 25 degrees C in a half cell. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.037302jes] All rights reserved.
C1 [Li, Jianlin; Armstrong, Beth L.; Kiggans, Jim; Wood, David L., III] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Daniel, Claus] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA.
[Daniel, Claus] Univ Tennessee, Bredesen Ctr Interdisciplinary Res & Grad Educ, Knoxville, TN 37996 USA.
RP Li, JL (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
EM lij4@ornl.gov
RI Daniel, Claus/A-2060-2008; kiggans, james/E-1588-2017; Armstrong,
Beth/E-6752-2017
OI Daniel, Claus/0000-0002-0571-6054; kiggans, james/0000-0001-5056-665X;
Armstrong, Beth/0000-0001-7149-3576
FU Advanced Manufacturing Office; Vehicle Technologies of the Office of
Energy Efficiency and Renewable Energy; ORNL Scientific User Facilities
Division
FX This research was performed at Oak Ridge National Laboratory and was
sponsored by the Advanced Manufacturing Office and Vehicle Technologies
of the Office of Energy Efficiency and Renewable Energy. Part of the
work was conducted at the Shared Research Equipment (SHaRE) user
facility, which is sponsored by the ORNL Scientific User Facilities
Division. The authors also thank Phostech Lithium Inc. and Timcal
Corporation for supplying materials.
NR 32
TC 25
Z9 25
U1 8
U2 69
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP A201
EP A206
DI 10.1149/2.037302jes
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600001
ER
PT J
AU Lv, DP
Xu, T
Saha, P
Datta, MK
Gordin, ML
Manivannan, A
Kumta, PN
Wang, DH
AF Lv, Dongping
Xu, Terrence
Saha, Partha
Datta, Moni Kanchan
Gordin, Mikhail L.
Manivannan, Ayyakkannu
Kumta, Prashant N.
Wang, Donghai
TI A Scientific Study of Current Collectors for Mg Batteries in
Mg(AlCl2EtBu)(2)/THF Electrolyte
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID RECHARGEABLE MAGNESIUM BATTERIES; ION BATTERIES; INTERCALATION
PROPERTIES; CATHODE MATERIALS; DEPOSITION; COMPOSITES; REVERSIBILITY;
DISSOLUTION; NANOTUBES; CORROSION
AB The electrochemical behavior and stability of several current collectors (copper, nickel, stainless steel 316L, aluminum, titanium) potentially employed in magnesium batteries with non-aqueous Mg(AlCl2EtBu)(2)/THF electrolyte have been investigated in both three-electrode electrochemical cell and coin cell configurations. Linear sweep voltammetry and coin cell charge/discharge measurements indicate that copper, widely used in the literature as a current collector in this electrolyte, is not stable and undergoes pitting corrosion above similar to 1.8 V. Cyclic voltammetry shows that copper undergoes electrochemical oxidation and reduction in the electrolyte, which was further confirmed by inductively coupled plasma atomic emission spectroscopy (ICP-AES), scanning electron microscopy (SEM), and energy-dispersive X-ray spectroscopy (EDX) analyses. Among the current collectors studied, nickel shows excellent electrochemical stability up to similar to 2.2 V and high efficiency for magnesium deposition and dissolution processes in the electrolyte, indicating that it is a strong candidate as both cathode and anode current collectors in magnesium batteries. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.085302jes] All rights reserved.
C1 [Lv, Dongping; Xu, Terrence; Gordin, Mikhail L.; Wang, Donghai] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA.
[Saha, Partha; Datta, Moni Kanchan; Kumta, Prashant N.] Univ Pittsburgh, Dept Bioengn, Swanson Sch Engn, Pittsburgh, PA 15261 USA.
[Manivannan, Ayyakkannu] US DOE NETL, Mat Performance Div, Morgantown, WV 26507 USA.
[Kumta, Prashant N.] Univ Pittsburgh, Dept Chem & Petr Engn, Swanson Sch Engn, Pittsburgh, PA 15261 USA.
[Kumta, Prashant N.] Univ Pittsburgh, Ctr Complex Engn Multifunct Mat, Swanson Sch Engn, Pittsburgh, PA 15261 USA.
EM pkumta@pitt.edu; dwang@psu.edu
RI SAHA, PARTHA/D-5508-2011; Wang, Donghai/L-1150-2013; Xu,
Terrence/M-8741-2014
OI SAHA, PARTHA/0000-0002-0309-8387; Wang, Donghai/0000-0001-7261-8510; Xu,
Terrence/0000-0002-9385-6881
FU National Energy Technology Laboratory's Regional University Alliance
(NETL-RUA), a collaborative initiative of the NETL [4000.2.683.220.001];
Center for Complex Engineered Multifunctional Materials (CCEMM); agency
of the United States Government
FX As part of the National Energy Technology Laboratory's Regional
University Alliance (NETL-RUA), a collaborative initiative of the NETL,
this technical effort was performed under the RES contract
4000.2.683.220.001. Financial support of Dr. Robert Romanosky is
acknowledged. In addition, PNK acknowledges the Edward R. Weidlein Chair
Professorship and the Center for Complex Engineered Multifunctional
Materials (CCEMM) for partial support of this research. This report was
prepared as an account of work sponsored by an agency of the United
States Government. Neither the United States Government nor any agency
thereof, nor any of their employees, makes any warranty, express or
implied, or assumes any legal liability or responsibility for the
accuracy, completeness, or usefulness of any information, apparatus,
product, or process disclosed, or represents that its use would not
infringe privately owned rights. Reference herein to any specific
commercial product, process, or service by trade name, trademark,
manufacturer, or otherwise does not necessarily constitute or imply its
endorsement, recommendation, or favoring by the United States Government
or any agency thereof. The views and opinions of authors expressed
herein do not necessarily state or reflect those of the United States
Government or any agency thereof. Authors Dongping Lv and Partha Saha
contributed equally to this work.
NR 29
TC 38
Z9 38
U1 5
U2 122
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP A351
EP A355
DI 10.1149/2.085302jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600023
ER
PT J
AU Sethuraman, VA
Srinivasan, V
Newman, J
AF Sethuraman, Vijay A.
Srinivasan, Venkat
Newman, John
TI Analysis of Electrochemical Lithiation and Delithiation Kinetics in
Silicon
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LITHIUM-ION BATTERIES; SOLID-ELECTROLYTE-INTERPHASE; IN-SITU
MEASUREMENTS; AMORPHOUS-SILICON; CARBON NANOTUBES; NANOSTRUCTURED
SILICON; INTERFACIAL PROPERTIES; NEGATIVE ELECTRODES; SURFACE-CHEMISTRY;
COMPOSITE ANODES
AB Analysis of lithiation and delithiation kinetics in pulse-laser-deposited crystalline thin-film silicon (Si) electrodes is presented. Data from open-circuit relaxation experiments are used in conjunction with a model based on Tafel kinetics and double-layer capacitance to estimate the apparent transfer coefficients (alpha(a), alpha(c)) and exchange current density to capacitance ratio (i(0)/C-dl) for lithiation and delithiation reactions in a lithiated silicon (LixSi) system. Parameters estimated from data sets obtained during first-cycle amorphization of crystalline Si, as well as from cycled crystalline Si and amorphous Si thin-film electrodes do not show much variation, indicating that they are intrinsic to lithiation/delithiation in Si. A methodology to estimate the side-reaction rate on a well-cycled electrode and its role in the evolution of the open-circuit potential of the LixSi system are discussed. We conclude that the large potential offset between lithiation and delithiation reactions at any given state of charge is partially caused by a large kinetic resistance (i.e., small i(0)). Using the estimated parameters, the model is shown to predict successfully the behavior of the system under galvanostatic lithiation and delithiation. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.008303jes] All rights reserved.
C1 [Sethuraman, Vijay A.; Srinivasan, Venkat; Newman, John] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
[Newman, John] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
RP Sethuraman, VA (reprint author), Brown Univ, Sch Engn, Providence, RI 02912 USA.
EM vj@cal.berkeley.edu; VSrinivasan@lbl.gov
RI Sethuraman, Vijay/E-5702-2010
OI Sethuraman, Vijay/0000-0003-4624-1355
FU Office of Vehicle Technologies; United States Department of Energy
[DE-AC02-05CH11231]; National Center for Microscopy at LBNL
FX The authors gratefully acknowledge the financial support from the
Assistant Secretary for Energy Efficiency and Renewable Energy, Office
of Vehicle Technologies, the United States Department of Energy under
contract no. DE-AC02-05CH11231. The authors thank Dr. Robert Kostecki
and Dr. Laurence J. Hardwick (LBNL) for help with Raman spectroscopy
measurements; Xiaojun Zhang and Dr. Samuel S. Mao (LBNL) for help with
pulse-laser deposition; Dr. Keith D. Kepler (Farasis Energy, Inc.) for
help with coin-cell fabrication; Xiangyun Song (LBNL) for help with
electron microscopy and X-ray measurements. The authors acknowledge the
support of the National Center for Microscopy at LBNL, which is
supported by the United States Department of Energy under contract no.
DE-AC02-05CH11231. The authors acknowledge the Microlab at the
Department of Electrical Engineering in the University of California,
Berkeley, for the fabrication of amorphous Si thin films.
NR 89
TC 27
Z9 27
U1 11
U2 177
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP A394
EP A403
DI 10.1149/2.008303jes
PG 10
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600030
ER
PT J
AU Arise, I
Kawai, S
Fukunaka, Y
McLarnon, FR
AF Arise, I.
Kawai, S.
Fukunaka, Y.
McLarnon, F. R.
TI Coupling Phenomena between Zinc Surface Morphological Variations and
Ionic Mass Transfer Rate in Alkaline Solution
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID MODEL PORE ELECTRODE; NI-ZN CELLS; CONCENTRATION DISTRIBUTIONS;
ANODIC-DISSOLUTION; PASSIVATION; DISCHARGE; BEHAVIOR; GROWTH; MEDIA
AB A horizontal upward-facing Zn anode was electrochemically dissolved in aqueous alkaline electrolyte. A plane-parallel upward-facing Ni(OH)(2)/NiOOH cathode was combined with the Zn anode in a single cell, divided by a polymer separator. This configuration can be regarded as a single pore model inside the porous space of a Zn-NiOOH battery cell. It also insures that the ionic mass transfer rate by diffusion and migration mechanism is dominant over that by natural convection. The morphological variations of the Zn anode surface were examined during the discharge operation of the Zn-NiOOH model cell. Two-dimensional transient concentration profiles of each ion accompanying the electrochemical dissolution of Zn anode in alkaline electrolyte were numerically calculated. The surface morphological variations of the Zn anode were discussed with the aid of numerical simulation. ZnO precipitation on the Zn anode surface was confirmed to be dependent on the horizontal distance from the separator. The present numerical model provides insight to the analysis of observed morphological variations along the Zn anode surface. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.083302jes] All rights reserved.
C1 [Arise, I.; Kawai, S.] Kyoto Univ, Grad Sch Energy Sci, Dept Energy Sci & Technol, Kyoto 6068501, Japan.
[Fukunaka, Y.] Waseda Univ, Nano Technol Res Ctr, Tokyo 1620041, Japan.
[McLarnon, F. R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Arise, I (reprint author), Kyoto Univ, Grad Sch Energy Sci, Dept Energy Sci & Technol, Kyoto 6068501, Japan.
EM hirofukunaka@gmail.com
NR 32
TC 7
Z9 7
U1 3
U2 39
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP D66
EP D74
DI 10.1149/2.083302jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600045
ER
PT J
AU Papandrew, AB
Chisholm, CRI
Zecevic, SK
Veith, GM
Zawodzinski, TA
AF Papandrew, Alexander B.
Chisholm, Calum R. I.
Zecevic, Strahinja K.
Veith, Gabriel M.
Zawodzinski, Thomas A., Jr.
TI Activity and Evolution of Vapor Deposited Pt-Pd Oxygen Reduction
Catalysts for Solid Acid Fuel Cells
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ALKYNE HYDROGENATION; PALLADIUM CATALYSTS; L-3 EDGE; ELECTROCATALYSTS;
NANOPARTICLES; MONOLAYER; CARBIDE; CARBON; PHASE; OXIDE
AB The performance of hydrogen fuel cells based on the crystalline solid proton conductor CsH2PO4 is circumscribed by the mass activity of platinum oxygen reduction catalysts in the cathode. Here we report on the first application of an alloy catalyst in a solid acid fuel cell, and demonstrate a mass activity 4.5 times greater than Pt at 0.8 V. This activity enhancement was obtained with platinum-palladium alloys that were vapor-deposited directly on CsH2PO4 at 210 degrees C. Catalyst mass activity peaks at a composition of 84 at% Pd, though smaller activity enhancements are observed for catalyst compositions exceeding 50 at% Pd. Prior to fuel cell testing, Pd-rich catalysts display lattice parameter expansions of up to 2% due to the presence of interstitial carbon. After fuel cell testing, a Pt-Pd solid solution absent of lattice dilatation and depleted in carbon is recovered. The structural evolution of the catalysts is correlated with catalyst de-activation. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.002303jes] All rights reserved.
C1 [Papandrew, Alexander B.; Zawodzinski, Thomas A., Jr.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.
[Chisholm, Calum R. I.; Zecevic, Strahinja K.] SAFCell Inc, Pasadena, CA 91106 USA.
[Veith, Gabriel M.; Zawodzinski, Thomas A., Jr.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Papandrew, AB (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.
EM apapandr@utk.edu
FU National Science Foundation through TN-SCORE [NSF EPS-1004083];
University of Tennessee; U.S. Department of Energy's Office of Basic
Energy Science, Division of Materials Sciences and Engineering;
UT-Battelle, LLC
FX Partial support for this work was provided by the National Science
Foundation through TN-SCORE (NSF EPS-1004083) and by the University of
Tennessee's Governor's Chair Fund. A portion of this work was supported
by the U.S. Department of Energy's Office of Basic Energy Science,
Division of Materials Sciences and Engineering, under contract with
UT-Battelle, LLC. A. B. P. thanks David Wilson for assistance with
sample preparation.
NR 43
TC 14
Z9 14
U1 4
U2 59
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP F175
EP F182
DI 10.1149/2.002303jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600059
ER
PT J
AU Zheng, LJ
Srouji, AK
Dross, R
Turhan, A
Mench, MM
AF Zheng, L. J.
Srouji, A. K.
Dross, R.
Turhan, A.
Mench, M. M.
TI Computational Engineering of Porous Flow Field PEFCs to Enable High
Temperature High Power Density Operation
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ELECTROLYTE FUEL-CELLS; POLYMER-ELECTROLYTE; WATER-TRANSPORT;
MATHEMATICAL-MODEL; BIPOLAR/END PLATES; OXYGEN REDUCTION; MEMBRANE;
METHANOL; PERFORMANCE; PARAMETERS
AB A comprehensive 2D + 1 multi-phase computational model has been applied to polymer electrolyte fuel cells with a porous metallic flow field to investigate operating strategies which enable high power density operation in dry, elevated temperature environment. Extensive experimental model validation has been completed under a wide range of temperature, pressure, stoichiometry and humidity conditions. Both qualitative and quantitative agreement has been achieved in regard to voltage, area-specific resistance, and net water drag coefficient. Internal water distribution predictions show that modest changes in operating parameters on the cathode side help maintain a hydrated anode stream and thus effectively push the envelope of stable operating temperature 20 degrees C higher, enabling more efficient heat dissipation in coolant system. Results also show that thermo-osmotic water flux across the membrane, as observed and measured experimentally, can be significant compared to electro-osmosis under high current (> 2 A/cm(2)) hot and dry conditions, even with thin electrolyte membranes. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.056302jes] All rights reserved.
C1 [Zheng, L. J.] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16801 USA.
[Srouji, A. K.] Penn State Univ, Dept Energy & Mineral Engn, University Pk, PA 16801 USA.
[Dross, R.] Nuvera Fuel Cells Inc, Billerica, MA 01821 USA.
[Turhan, A.; Mench, M. M.] Univ Tennessee, Electrochem Energy Storage & Convers Lab, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.
[Mench, M. M.] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA.
RP Zheng, LJ (reprint author), Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16801 USA.
EM matthewmench@gmail.com
FU United States Department of Energy (DOE) Energy Efficiency and Renewable
Energy (EERE) Program through Nuvera Fuel Cells Inc. [DE-EE0000472]
FX The authors thank Amedeo Conti from Nuvera Fuel Cells Inc. for many
helpful discussions and guidance. This work is funded by the United
States Department of Energy (DOE) Energy Efficiency and Renewable Energy
(EERE) Program through Nuvera Fuel Cells Inc. under contract number
DE-EE0000472.
NR 34
TC 8
Z9 8
U1 0
U2 15
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP F119
EP F128
DI 10.1149/2.056302jes
PG 10
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600052
ER
PT J
AU Gallagher, KG
Dees, DW
Jansen, AN
Abraham, DP
Kang, SH
AF Gallagher, Kevin G.
Dees, Dennis W.
Jansen, Andrew N.
Abraham, Daniel P.
Kang, Sun-Ho
TI A Volume Averaged Approach to the Numerical Modeling of Phase-Transition
Intercalation Electrodes Presented for LixC6 (vol 159, pg A2029 2012)
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Correction
C1 [Gallagher, Kevin G.; Dees, Dennis W.; Jansen, Andrew N.; Abraham, Daniel P.; Kang, Sun-Ho] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Gallagher, KG (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
RI Jansen, Andrew/Q-5912-2016
OI Jansen, Andrew/0000-0003-3244-7790
NR 1
TC 0
Z9 0
U1 0
U2 15
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 2
BP X1
EP X1
DI 10.1149/2.073302jes
PG 1
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071HJ
UT WOS:000313581600078
ER
PT J
AU Cybart, SA
Roediger, P
Ulin-Avila, E
Wu, SM
Wong, TJ
Dynes, RC
AF Cybart, Shane A.
Roediger, Peter
Ulin-Avila, Erick
Wu, Stephen M.
Wong, Travis J.
Dynes, Robert C.
TI Nanometer scale high-aspect-ratio trench etching at controllable angles
using ballistic reactive ion etching
SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
LA English
DT Article
ID NANOIMPRINT LITHOGRAPHY; DESIGN CONSIDERATIONS; IMPLANTER; CL-2
AB The authors demonstrate a low pressure reactive ion etching process capable of patterning nanometer scale angled sidewalls and three dimensional structures in photoresist. At low pressure, the plasma has a large dark space region where the etchant ions have very large highly directional mean free paths. Mounting the sample entirely within this dark space allows for etching at angles relative to the cathode with minimal undercutting, resulting in high-aspect ratio nanometer scale angled features. By reversing the initial angle and performing a second etch, the authors create three-dimensional mask profiles. (C) 2013 American Vacuum Society. [http://dx.doi.org/10.1116/1.4773919]
C1 [Cybart, Shane A.; Ulin-Avila, Erick; Wu, Stephen M.; Dynes, Robert C.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Cybart, Shane A.; Dynes, Robert C.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Roediger, Peter; Wong, Travis J.; Dynes, Robert C.] Univ Calif, Dept Phys, La Jolla, CA 92093 USA.
RP Cybart, SA (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
EM scybart@gmail.com
RI Cybart, Shane/E-3518-2013; ulin-avila, erick/M-3278-2014
FU AFOSR [FA9550-07-1-0493]; ONR [N00014-11-1-0049]; Office of Science and
Office of Basic Energy Sciences of the U.S. Department of Energy
[DEAC02-05CH11231]
FX This work was supported by AFOSR Grant FA9550-07-1-0493, ONR Grant
N00014-11-1-0049, and the Office of Science and Office of Basic Energy
Sciences of the U.S. Department of Energy under Contract No.
DEAC02-05CH11231.
NR 14
TC 3
Z9 3
U1 1
U2 13
PU A V S AMER INST PHYSICS
PI MELVILLE
PA STE 1 NO 1, 2 HUNTINGTON QUADRANGLE, MELVILLE, NY 11747-4502 USA
SN 1071-1023
J9 J VAC SCI TECHNOL B
JI J. Vac. Sci. Technol. B
PD JAN
PY 2013
VL 31
IS 1
AR 010604
DI 10.1116/1.4773919
PG 4
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology;
Physics, Applied
SC Engineering; Science & Technology - Other Topics; Physics
GA 072LN
UT WOS:000313672600025
ER
PT J
AU Liu, L
Lo, CF
Xi, YY
Ren, F
Pearton, SJ
Laboutin, O
Cao, Y
Johnson, JW
Kravchenko, II
AF Liu, Lu
Lo, Chien-Fong
Xi, Yuyin
Ren, Fan
Pearton, Stephen J.
Laboutin, Oleg
Cao, Yu
Johnson, J. Wayne
Kravchenko, Ivan I.
TI Effect of buffer structures on AlGaN/GaN high electron mobility
transistor reliability
SO JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B
LA English
DT Article
ID FIELD-EFFECT TRANSISTORS; YELLOW LUMINESCENCE; BREAKDOWN VOLTAGE;
SURFACE-STATES; GAN; THICKNESS; LAYER; PHOTOLUMINESCENCE; GROWTH; DESIGN
AB AlGaN/GaN high electron mobility transistors (HEMTs) with three different types of buffer layers, including a GaN/AlGaN composite layer, or 1 or 2 mu m GaN thick layers, were fabricated and their reliability compared. The HEMTs with the thick GaN buffer layer showed the lowest critical voltage (V-cri) during off-state drain step-stress, but this was increased by around 50% and 100% for devices with the composite AlGaN/GaN buffer layers or thinner GaN buffers, respectively. The Voff-state for HEMTs with thin GaN and composite buffers were similar to 100 V, however, this degraded to 50-60V for devices with thick GaN buffers due to the difference in peak electric field near the gate edge. A similar trend was observed in the isolation breakdown voltage measurements, with the highest V-iso achieved based on thin GaN or composite buffer designs (600-700 V), while a much smaller V-iso of similar to 200V was measured on HEMTs with the thick GaN buffer layers. These results demonstrate the strong influence of buffer structure and defect density on AlGaN/GaN HEMT performance and reliability. (C) 2013 American Vacuum Society. [http://dx.doi.org/10.1116/1.4773060]
C1 [Liu, Lu; Lo, Chien-Fong; Xi, Yuyin; Ren, Fan] Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA.
[Pearton, Stephen J.] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA.
[Laboutin, Oleg; Cao, Yu; Johnson, J. Wayne] Kopin Corp, Taunton, MA 02780 USA.
[Kravchenko, Ivan I.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37830 USA.
RP Liu, L (reprint author), Univ Florida, Dept Chem Engn, Gainesville, FL 32611 USA.
EM fren@che.ufl.edu
RI LIU, LU/H-2307-2013; Kravchenko, Ivan/K-3022-2015
OI LIU, LU/0000-0001-7256-3775; Kravchenko, Ivan/0000-0003-4999-5822
FU AFOSR MURI; Oak Ridge National Laboratory by the Office of Basic Energy
Sciences, U.S. Department of Energy
FX This work was supported by an AFOSR MURI monitored by James Hwang. A
portion of this research was conducted at the Center for Nanophase
Materials Sciences, which was sponsored at Oak Ridge National Laboratory
by the Office of Basic Energy Sciences, U.S. Department of Energy.
NR 30
TC 10
Z9 10
U1 1
U2 37
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 JAN
PY 2013
VL 31
IS 1
AR 011805
DI 10.1116/1.4773060
PG 6
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology;
Physics, Applied
SC Engineering; Science & Technology - Other Topics; Physics
GA 072LN
UT WOS:000313672600046
ER
PT J
AU Song, HS
Ramkrishna, D
Pinchuk, GE
Beliaev, AS
Konopka, AE
Fredrickson, JK
AF Song, Hyun-Seob
Ramkrishna, Doraiswami
Pinchuk, Grigoriy E.
Beliaev, Alexander S.
Konopka, Allan E.
Fredrickson, James K.
TI Dynamic modeling of aerobic growth of Shewanella oneidensis. Predicting
triauxic growth, flux distributions, and energy requirement for growth
SO METABOLIC ENGINEERING
LA English
DT Article
DE Shewanella oneidensis; Lumped hybrid cybernetic model (L-HCM); Dynamic
metabolic model; ATP requirement for growth; C-13-MFA
ID CYBERNETIC MODELS; KINETIC-MODEL; SACCHAROMYCES-CEREVISIAE; METABOLIC
FUNCTION; MR-1; REDUCTION; PYRUVATE; XYLOSE; YIELD; BATCH
AB A model-based analysis is conducted to investigate metabolism of Shewanella oneidensis MR-1 strain in aerobic batch culture, which exhibits an intriguing growth pattern by sequentially consuming substrate (i.e., lactate) and by-products (i.e., pyruvate and acetate). A general protocol is presented for developing a detailed network-based dynamic model for S. oneidensis based on the Lumped Hybrid Cybernetic Model (L-HCM) framework. The L-HCM, although developed from only limited data, is shown to accurately reproduce exacting dynamic metabolic shifts, and provide reasonable estimates of energy requirement for growth. Flux distributions in S. oneidensis predicted by the L-HCM compare very favorably with C-13-metabolic flux analysis results reported in the literature. Predictive accuracy is enhanced by incorporating measurements of only a few intracellular fluxes, in addition to extracellular metabolites. The L-HCM developed here for S. oneidensis is consequently a promising tool for the analysis of intracellular flux distribution and metabolic engineering. (C) 2012 Elsevier Inc. All rights reserved.
C1 [Song, Hyun-Seob; Ramkrishna, Doraiswami] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA.
[Pinchuk, Grigoriy E.; Beliaev, Alexander S.; Konopka, Allan E.; Fredrickson, James K.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
RP Ramkrishna, D (reprint author), Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA.
EM ramkrish@ecn.purdue.edu; grigoriy.pinchuk@pnnl.gov
RI Beliaev, Alexander/E-8798-2016
OI Beliaev, Alexander/0000-0002-6766-4632
FU Office of Biological and Environmental Research (OBER), U.S. Department
of Energy (DOE); Center for Science of Information (CSoI), NSF Science
and Technology Center [CCF-0939370]
FX This research was supported by the Genomic Science Program (GSP), Office
of Biological and Environmental Research (OBER), U.S. Department of
Energy (DOE), and is a contribution of the Pacific Northwest National
Laboratory (PNNL) Foundation and Biofuels Scientific Focus Areas.
Partial support was also provided by the Center for Science of
Information (CSoI), an NSF Science and Technology Center, under Grant
agreement CCF-0939370.
NR 36
TC 8
Z9 8
U1 3
U2 46
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1096-7176
J9 METAB ENG
JI Metab. Eng.
PD JAN
PY 2013
VL 15
BP 25
EP 33
DI 10.1016/j.ymben.2012.08.004
PG 9
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA 075JW
UT WOS:000313882500003
PM 23022551
ER
PT J
AU Ha, SJ
Galazka, JM
Oh, EJ
Kordic, V
Kim, H
Jin, YS
Cate, JHD
AF Ha, Suk-Jin
Galazka, Jonathan M.
Oh, Eun Joong
Kordic, Vesna
Kim, Heejin
Jin, Yong-Su
Cate, Jamie H. D.
TI Energetic benefits and rapid cellobiose fermentation by Saccharomyces
cerevisiae expressing cellobiose phosphorylase and mutant cellodextrin
transporters
SO METABOLIC ENGINEERING
LA English
DT Article
DE Cellobiose; Phosphorylase; beta-glucosidase; Cellodextrin transporter;
Thermodynamics
ID SITE-SATURATION MUTAGENESIS; CLOSTRIDIUM-THERMOCELLUM; CELLULOSIC
BIOFUELS; HYDROLYSIS; YEAST; GLUCOSE; ACID; THERMODYNAMICS;
PURIFICATION; RESISTANCE
AB Anaerobic bacteria assimilate cellodextrins from plant biomass by using a phosphorolytic pathway to generate glucose intermediates for growth. The yeast Saccharomyces cerevisiae can also be engineered to ferment cellobiose to ethanol using a cellodextrin transporter and a phosphorolytic pathway. However, strains with an intracellular cellobiose phosphorylase initially fermented cellobiose slowly relative to a strain employing an intracellular beta-glucosidase. Fermentations by the phosphorolytic strains were greatly improved by using cellodextrin transporters with elevated rates of cellobiose transport. Furthermore under stress conditions, these phosphorolytic strains had higher biomass and ethanol yields compared to hydrolytic strains. These observations suggest that, although cellobiose phosphorolysis has energetic advantages, phosphorolytic strains are limited by the thermodynamics of cellobiose phosphorolysis (Delta G degrees = +3.6 kJ mol(-1)). A thermodynamic "push" from the reaction immediately upstream (transport) is therefore likely to be necessary to achieve high fermentation rates and energetic benefits of phosphorolysis pathways in engineered S. cerevisiae. (C) 2012 Elsevier Inc. All rights reserved.
C1 [Ha, Suk-Jin; Oh, Eun Joong; Kim, Heejin; Jin, Yong-Su] Univ Illinois, Dept Food Sci & Human Nutr, Urbana, IL 61801 USA.
[Ha, Suk-Jin; Oh, Eun Joong; Kim, Heejin; Jin, Yong-Su] Univ Illinois, Inst Genom Biol, Urbana, IL 61801 USA.
[Galazka, Jonathan M.; Kordic, Vesna; Cate, Jamie H. D.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
[Cate, Jamie H. D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
RP Cate, JHD (reprint author), Univ Calif Berkeley, Dept Mol & Cell Biol, 229 Stanley Hall, Berkeley, CA 94720 USA.
EM ysjin@illinois.edu; jcate@lbl.gov
RI Jin, Yong-Su/L-4530-2013;
OI Galazka, Jonathan/0000-0002-4153-0249
FU Energy Biosciences Institute
FX This work was supported by funding from the Energy Biosciences Institute
to Jamie Cate and Yong-Su Jin. The authors thank William Beeson, Soo Rin
Kim, and Na Wei for helpful discussions, and Mara Bryan and Crystal Chan
for technical support.
NR 41
TC 22
Z9 23
U1 3
U2 30
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1096-7176
J9 METAB ENG
JI Metab. Eng.
PD JAN
PY 2013
VL 15
BP 134
EP 143
DI 10.1016/j.ymben.2012.11.005
PG 10
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA 075JW
UT WOS:000313882500013
PM 23178501
ER
PT J
AU Deng, Y
Olson, DG
Zhou, JL
Herring, CD
Shaw, AJ
Lynd, LR
AF Deng, Yu
Olson, Daniel G.
Zhou, Jilai
Herring, Christopher D.
Shaw, A. Joe
Lynd, Lee R.
TI Redirecting carbon flux through exogenous pyruvate kinase to achieve
high ethanol yields in Clostridium thermocellum
SO METABOLIC ENGINEERING
LA English
DT Article
DE Clostridium thermocellum; Ethanol yield; Pyruvate kinase; Malate shunt
ID PHOSPHOENOLPYRUVATE CARBOXYKINASE; SACCHAROMYCES-CEREVISIAE;
CARBOHYDRATE-METABOLISM; THERMOPHILIC BACTERIA; ESCHERICHIA-COLI; DNA
FRAGMENTS; MALIC ENZYME; FERMENTATION; GENE; REDUCTION
AB In Clostridium thermocellum, a thermophilic anaerobic bacterium able to rapidly ferment cellulose to ethanol, pyruvate kinase (EC 2.7.1.40) is absent based on both the genome sequence and enzymatic assays. Instead, a new pathway converting phosphoenolpyruvate to pyruvate via a three-step pathway involving phosphoenolpyruvate carboxykinase, NADH-linked malate dehydrogenase, and NADP-dependent malic enzyme has been found. We examined the impact of targeted modification of enzymes associated with this pathway, termed the "malate shunt", including expression of the pyruvate kinase gene from Thermoanaerobacterium saccharolyticum, mutation of the phosphoenolpyruvate carboxykinase and deletion of malic enzyme gene. Strain YD01 with exogenous pyruvate kinase, in which phosphoenolpyruvate carboxykinase expression was diminished by modifying the start codon from ATG to GTG, exhibited 3.25-fold higher ethanol yield than the wild-type strain. A second strain, YD02 with exogenous pyruvate kinase, in which the gene for malic enzyme and part of malate dehydrogenase were deleted, had over 3-fold higher ethanol yield than the wild-type strain. (C) 2012 Elsevier Inc. All rights reserved.
C1 [Deng, Yu; Olson, Daniel G.; Zhou, Jilai; Herring, Christopher D.; Lynd, Lee R.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA.
[Herring, Christopher D.; Lynd, Lee R.] Mascoma Corp, Lebanon, NH 03766 USA.
[Deng, Yu; Olson, Daniel G.; Zhou, Jilai; Herring, Christopher D.; Lynd, Lee R.] BioEnergy Sci Ctr, Oak Ridge, TN 37830 USA.
[Shaw, A. Joe] Novogy Inc, Cambridge, MA 02138 USA.
RP Lynd, LR (reprint author), Dartmouth Coll, Thayer Sch Engn Dartmouth, Engn Dr,8000 Cummings Hall, Hanover, NH 03755 USA.
EM Lee.Lynd@Dartmouth.edu
RI Lynd, Lee/N-1260-2013; Olson, Daniel/F-2058-2011
OI Lynd, Lee/0000-0002-5642-668X; Olson, Daniel/0000-0001-5393-6302
FU BioEnergy Science Center (BESC), a U.S. Department of Energy (DOE)
Research Center; Office of Biological and Environmental Research in the
DOE Office of Science; Mascoma Corporation
FX The authors are grateful for the support provided by funding grants from
the BioEnergy Science Center (BESC), a U.S. Department of Energy (DOE)
Research Center supported by the Office of Biological and Environmental
Research in the DOE Office of Science and Mascoma Corporation.
NR 36
TC 34
Z9 35
U1 0
U2 39
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1096-7176
J9 METAB ENG
JI Metab. Eng.
PD JAN
PY 2013
VL 15
BP 151
EP 158
DI 10.1016/j.ymben.2012.11.006
PG 8
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA 075JW
UT WOS:000313882500015
PM 23202749
ER
PT J
AU Ozaydin, B
Burd, H
Lee, TS
Keasling, JD
AF Oezaydin, Bilge
Burd, Helcio
Lee, Taek Soon
Keasling, Jay D.
TI Carotenoid-based phenotypic screen of the yeast deletion collection
reveals new genes with roles in isoprenoid production
SO METABOLIC ENGINEERING
LA English
DT Article
DE Isoprenoids; S. cerevisiae; Carotenoids; Biofuel; Bisabolene
ID SACCHAROMYCES-CEREVISIAE STRAINS; HIGH-LEVEL PRODUCTION; COENZYME-A
REDUCTASE; ESCHERICHIA-COLI; MEVALONATE PATHWAY; BETA-CAROTENE;
PRECURSOR; OVERPRODUCTION; EXTRACTION; GENOME
AB Beside their essential cellular functions, isoprenoids have value as pharmaceuticals, nutriceuticals, pesticides, and fuel alternatives. Engineering microorganisms for production of isoprenoids is relatively easy, sustainable, and cost effective in comparison to chemical synthesis or extraction from natural producers. We introduced genes encoding carotenoid biosynthetic enzymes into the haploid yeast deletion collection to identify gene deletions that improved isoprenoid production. Deletions that showed significant improvement in carotenoid production were further screened for production of bisabolene, an isoprenoid alternative to petroleum-derived diesel. Combining those deletions with other mevalonate pathway modifications increased production of bisabolene from 40 mg/L to 800 mg/L in shake-flask cultures. In a fermentation process, this engineered strain produced 5.2 g/L of bisabolene. (C) 2012 Published by Elsevier Inc.
C1 [Oezaydin, Bilge; Burd, Helcio; Lee, Taek Soon; Keasling, Jay D.] Joint BioEnergy Inst, Oakland, CA 94608 USA.
[Oezaydin, Bilge; Burd, Helcio; Lee, Taek Soon; Keasling, Jay D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA.
RP Keasling, JD (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
EM jdkeasling@lbl.gov
RI Keasling, Jay/J-9162-2012
OI Keasling, Jay/0000-0003-4170-6088
FU U. S. Department of Energy, Office of Science, Office of Biological and
Environmental Research [DE-AC02-05CH11231]
FX We thank Nathan Hillson, Dwight Kuo, and Lane Weaver for helpful
discussions and thoughtful comments on the manuscript. This work was
part of the DOE Joint BioEnergy Institute (http://www.jbei.org)
supported by the U. S. Department of Energy, Office of Science, Office
of Biological and Environmental Research, through contract
DE-AC02-05CH11231 between Lawrence Berkeley National Laboratory and the
U.S. Department of Energy.
NR 52
TC 28
Z9 31
U1 3
U2 59
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1096-7176
J9 METAB ENG
JI Metab. Eng.
PD JAN
PY 2013
VL 15
BP 174
EP 183
DI 10.1016/j.ymben.2012.07.010
PG 10
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA 075JW
UT WOS:000313882500018
PM 22918085
ER
PT J
AU Barabash, RI
Wang, XL
Korstorz, G
Fultz, B
Levine, L
Liaw, PK
AF Barabash, R. I.
Wang, Xun-Li
Korstorz, G.
Fultz, Brent
Levine, Lyle
Liaw, P. K.
TI Neutron and X-Ray Studies of Advanced Materials V-Diffraction Centennial
Foreword
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Editorial Material
C1 [Barabash, R. I.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Wang, Xun-Li] City Univ Hong Kong, Kowloon, Hong Kong, Peoples R China.
[Korstorz, G.] Swiss Fed Inst Technol, Zurich, Switzerland.
[Fultz, Brent] CALTECH, Pasadena, CA 91125 USA.
[Levine, Lyle] NIST, Gaithersburg, MD 20899 USA.
[Liaw, P. K.] Univ Tennessee, Knoxville, TN USA.
RP Barabash, RI (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RI Wang, Xun-Li/C-9636-2010
OI Wang, Xun-Li/0000-0003-4060-8777
NR 0
TC 0
Z9 0
U1 0
U2 18
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
IS 1
BP 15
EP 16
PG 2
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073BO
UT WOS:000313718500004
ER
PT J
AU Fuller, MS
Barabash, R
Mcintyre, S
Ramamurthy, S
Liu, WJ
AF Fuller, Marina Suominen
Barabash, Rozaliya
Mcintyre, Stewart
Ramamurthy, Sridhar
Liu, Wenjun
TI Assessment of Plastic Deformation Induced by Indentation on a Large
Grain on Inconel 600 Using Synchrotron Polychromatic X-ray
Microdiffraction
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID TRANSMISSION ELECTRON-MICROSCOPY; STRUCTURAL MICROSCOPY; DISLOCATIONS;
CRYSTALS
AB A synchrotron-based three-dimensional (3-D) Laue technique called Differential Aperture X-ray microscopy (DAXM) was used to investigate plastic deformation of Inconel 600 induced by indentation. The DAXM technique is capable of probing up to 60 to 100 mu m into the Ni alloy, with micron resolution. A conical indenter was used to generate an indent on a large surface grain on Inconel 600. The DAXM Laue images from the uppermost grain exhibited pronounced streaking and splitting of Laue spots, which increased as the grain boundary was approached. Splitting of the Laue patterns correlates with subgrain or dislocation cell formation. A significant amount of dislocation cell formation was found within the 1-mu m voxels probed by DAXM. A change in total angle of 8.79 deg was determined for the uppermost grain from the diffraction data from depths 4 to 28 mu m, with an average misorientation angle of 2.15 deg between the dislocation cells. The next grain having a different crystallographic orientation continued to rotate in the same direction as the uppermost grain due to the large plastic deformation. DOI: 10.1007/s11661-012-1219-0 (C) The Minerals, Metals & Materials Society and ASM International 2012
C1 [Fuller, Marina Suominen; Mcintyre, Stewart] Univ Western Ontario, Dept Chem, London, ON N6A 5B7, Canada.
[Liu, Wenjun] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
EM msuomine@alumni.uwo.ca
FU United States Department of Energy, Office of Science, Office of Basic
Energy Sciences [W-31-109-ENG-38]; United States Department of Energy,
Office of Basic Energy Sciences, Materials Sciences and Engineering
Division; Babcock & Wilcox Canada (BWC); Centre for Materials and
Manufacturing Ontario
FX Use of the Advanced Photon Source (APS) was supported by the United
States Department of Energy, Office of Science, Office of Basic Energy
Sciences, under Contract No. W-31-109-ENG-38. One of the authors (RB) is
supported by the United States Department of Energy, Office of Basic
Energy Sciences, Materials Sciences and Engineering Division. The
authors gratefully acknowledge the funding contributions from Babcock &
Wilcox Canada (BWC) and the Centre for Materials and Manufacturing
Ontario. The authors also thank Mr. H. Wang, Professor Robert Klassen,
and Mr. Ariful Islam, Department of Materials Engineering, University of
Western Ontario, for the metallographic preparation, and Mr. Edward
Lehockey, Ontario Power Generation, for many useful discussions.
NR 18
TC 1
Z9 1
U1 3
U2 14
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
IS 1
BP 17
EP 21
DI 10.1007/s11661-012-1219-0
PG 5
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073BO
UT WOS:000313718500005
ER
PT J
AU Meng, J
Wang, XL
Chou, KC
Li, Q
AF Meng, Jie
Wang, Xun-Li
Chou, Kuo-Chih
Li, Qian
TI Hydrogen Storage Properties of Graphite-Modified Mg-Ni-Ce Composites
Prepared by Mechanical Milling Followed by Microwave Sintering
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID ABSORPTION; KINETICS; MAGNESIUM; SYSTEM; ALLOY; DESORPTION; CARBIDE;
ENERGY; MODEL
AB The Mg17Ni1.5Ce0.5 hydrogen storage composites with different contents of graphite were prepared by a new method of mechanical milling and subsequent microwave sintering. The small particle size (similar to 25 mu m) and the low echo ratio of power indicate that graphite plays an important role not only as a lubricant during mechanical milling but also as a supplementary heating material during microwave sintering. As a catalyst in the hydriding/dehydriding (H/D) reaction, graphite also improved the hydrogen storage properties of the composites. The hydrogen absorption and desorption capacities of Mg17Ni1.5Ce0.5 with 5 wt pct graphite were 5.34 and 5.30 wt pct H-2 at 573 K (300 degrees C), its onset temperature of dehydriding reaction was 511 K (238 degrees C), and its activation energies of H/D reaction were 40.9 and 54.5 kJ/mol H-2, respectively. The kinetic mechanisms of the H/D reaction are also discussed. DOI: 10.1007/s11661-012-1301-7 (C) The Minerals, Metals & Materials Society and ASM International 2012
C1 [Chou, Kuo-Chih; Li, Qian] Shanghai Univ, Shanghai Key Lab Modern Met & Mat Proc, Shanghai 200072, Peoples R China.
[Li, Qian] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
EM shuliqian@shu.edu.cn
RI Li, Qian/A-8752-2015;
OI Wang, Xun-Li/0000-0003-4060-8777
FU Shanghai Rising-Star Program [11QH1400900]
FX The authors thank the staff at the Instrumental Analysis and Research
Center (Shanghai University) for their support of the materials testing
and research. This work was financially sponsored by the Shanghai
Rising-Star Program (Grant No. 11QH1400900), and QL is currently
supported, in part, by an appointment of the United States Department of
Energy Higher Education Research Experience Program at Oak Ridge
National Laboratory, administered by the Oak Ridge Institute for Science
and Education.
NR 36
TC 1
Z9 1
U1 1
U2 29
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
IS 1
BP 58
EP 67
DI 10.1007/s11661-012-1301-7
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073BO
UT WOS:000313718500010
ER
PT J
AU Ilavsky, J
Zhang, F
Allen, AJ
Levine, LE
Jemian, PR
Long, GG
AF Ilavsky, J.
Zhang, F.
Allen, A. J.
Levine, L. E.
Jemian, P. R.
Long, G. G.
TI Ultra-Small-Angle X-ray Scattering Instrument at the Advanced Photon
Source: History, Recent Development, and Current Status
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID THERMAL BARRIER COATINGS; IN-SITU; CORRELATION SPECTROSCOPY; YSZ
DEPOSITS; MICROSTRUCTURE; POLYETHYLENE; COMPOSITES; PARAMETERS;
SUSPENSION; EVOLUTION
AB The 25-year history and development of an ultra-small-angle X-ray scattering (USAXS) instrument dedicated to serving materials research is presented and discussed. The instrument's successful track record is attributed to three factors. The first, and surely the most important, is that all development has been driven by scientific research directions and opportunities. Second, the USAXS instrument is a core capability rather than an add-on facility, with measurement capability from micrometers to nanometers, which is precisely the size range where microstructures determine physical properties. The third is that the instrument's range of capabilities has continually expanded, now including 2D collimation, imaging, and dynamics. And finally, USAXS has enjoyed the benefit of a management structure that has consistently appreciated the unique experimental measurement capabilities that USAXS delivers. DOI: 10.1007/s11661-012-1431-y (C) The Minerals, Metals & Materials Society and ASM International 2012
C1 [Ilavsky, J.; Long, G. G.] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
[Zhang, F.; Allen, A. J.; Levine, L. E.; Long, G. G.] NIST, Mat Measurement Lab, Gaithersburg, MD 20899 USA.
[Zhang, F.] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Jemian, P. R.] Argonne Natl Lab, APS Engn Support Div, Argonne, IL 60439 USA.
RP Ilavsky, J (reprint author), Argonne Natl Lab, Xray Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM ilavsky@aps.anl.gov
RI Ilavsky, Jan/D-4521-2013; USAXS, APS/D-4198-2013
OI Ilavsky, Jan/0000-0003-1982-8900;
FU U.S. Department of Energy (DoE) [DE-AC02-98CH10886]; U.S. DOE
[DEAC02-06CH11357]; National Science Foundation/Department of Energy
[NSF/CHE-0822838]
FX The critical support and advice in the early years from Professors Julia
R. Weertman and the late Jerry B. Cohen, both of Northwestern
University, are gratefully acknowledged, as well as the help and
discussions with John G. Barker of Northwestern University (now at NIST)
and David R. Black and Richard D. Spal of NIST. The authors thank NSLS
at Brookhaven National Lab. for hosting the USAXS instrument at sector
X23 until 1999. At the APS, the former UNICAT consortium members, Oak
Ridge National Lab., the University of Illinois at Urbana-Champagne, and
UOP LLC., are thanked for welcoming NIST to UNICAT and hosting the USAXS
instrument at sector 33-ID from 1999 until 2006. The APS X-ray Science
Division (XSD) is thanked for hosting the USAXS instrument at sector
32-ID from 2006 until 2010. The hosting of the USAXS instrument at APS
sector 15-ID from 2010 to the present day by XSD, in partnership with
the University of Chicago's ChemMatCARS, is gratefully acknowledged. The
authors thank the beamline and facility staff, and our many users and
collaborators who have contributed to the success of the USAXS
instrument over its 25-year history. The use ofthe NSLS was supported by
the U.S. Department of Energy (DoE) under contract no.
DE-AC02-98CH10886. The 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, is supported by the
U.S. DOE under Contract No. DEAC02-06CH11357. ChemMatCARS Sector 15 is
principally supported by the National Science Foundation/Department of
Energy under grant number NSF/CHE-0822838.
NR 48
TC 26
Z9 26
U1 3
U2 35
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
IS 1
BP 68
EP 76
DI 10.1007/s11661-012-1431-y
PG 9
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073BO
UT WOS:000313718500011
ER
PT J
AU Nibur, KA
Somerday, BP
Marchi, CS
Foulk, JW
Dadfarnia, M
Sofronis, P
AF Nibur, Kevin A.
Somerday, Brian P.
Marchi, Chris San
Foulk, James W., III
Dadfarnia, Mohsen
Sofronis, Petros
TI The Relationship Between Crack-Tip Strain and Subcritical Cracking
Thresholds for Steels in High-Pressure Hydrogen Gas
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID HIGH-STRENGTH STEELS; STRESS-CORROSION CRACKING; ROOM-TEMPERATURE CREEP;
VESSEL STEELS; HARDENING MATERIAL; INDUCED FRACTURE; STAINLESS-STEEL;
TITANIUM-ALLOYS; QUASI-CLEAVAGE; PLASTIC SOLIDS
AB Threshold stress intensity factors were measured in high-pressure hydrogen gas for a variety of low alloy ferritic steels using both constant crack opening displacement and rising crack opening displacement procedures. Thresholds for crack extension under rising displacement, K-THi, for crack extension under constant displacement, K-THi*, and for crack arrest under constant displacement K-THa, were identified. These values were not found to be equivalent, i.e. K-THi < K-THa < K-THi*. The hydrogen assisted fracture mechanism was determined to be strain controlled for all of the alloys in this study, and the micromechanics of strain controlled fracture are used to explain the observed disparities between the different threshold measurements. K-THa and K-THi differ because the strain singularity of a stationary crack is stronger than that of a propagating crack; K-THa must be larger than K-THi to achieve equivalent crack tip strain at the same distance from the crack tip. Hydrogen interacts with deformation mechanisms, enhancing strain localization and consequently altering both the nucleation and growth stages of strain controlled fracture mechanisms. The timing of load application and hydrogen exposure, i.e., sequential for constant displacement tests and concurrent for rising displacement tests, leads to differences in the strain history relative to the environmental exposure history and promotes the disparity between K-THi* and K-THi. K-THi is the only conservative measurement of fracture threshold among the methods presented here. DOI: 10.1007/s11661-012-1400-5 (C) The Minerals, Metals & Materials Society and ASM International 2012
C1 [Nibur, Kevin A.] Hy Performance Mat Testing LLC, Bend, OR USA.
[Somerday, Brian P.; Marchi, Chris San] Sandia Natl Labs, Hydrogen & Met Sci Dept, Livermore, CA 94551 USA.
[Somerday, Brian P.] Kyushu Univ, Int Inst Carbon Neutral Energy Res WPI I2CNER, Nishi Ku, Fukuoka 8190395, Japan.
[Foulk, James W., III] Sandia Natl Labs, Mech Mat Dept, Livermore, CA 94550 USA.
[Dadfarnia, Mohsen; Sofronis, Petros] Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61801 USA.
RP Nibur, KA (reprint author), Hy Performance Mat Testing LLC, Bend, OR USA.
EM Kevin@hy-performancetesting.com
RI U-ID, Kyushu/C-5291-2016;
OI Dadfarnia, Mohsen/0000-0002-5218-971X; San Marchi,
Christopher/0000-0002-0862-8607
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]; US Department of Energy Fuel Cell Technologies
program through the Safety, Codes and Standards sub-program element; US
Department of Energy [GO15045]
FX Sandia National Laboratories is a multi-program laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000. The
experimental work presented here has been supported by the US Department
of Energy Fuel Cell Technologies program through the Safety, Codes and
Standards sub-program element. PS and MD were supported by the US
Department of Energy under Grant GO15045. The assistance of Ken Lee and
Jeff Campbell in the experimental work as well as Andy Gardea, Jeff
Chames and Ryan Nishimoto in metallography and microscopy is gratefully
acknowledged. The authors additionally thank Gary Hayden (CP Industries)
and John Felbaum (Fiba Technologies) for providing technologically
relevant steels for testing.
NR 88
TC 9
Z9 9
U1 2
U2 20
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
IS 1
BP 248
EP 269
DI 10.1007/s11661-012-1400-5
PG 22
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073BO
UT WOS:000313718500028
ER
PT J
AU Perez, E
Sohn, YH
Keiser, DD
AF Perez, Emmanuel
Sohn, Yong-Ho
Keiser, Dennis D., Jr.
TI Role of Si on the Diffusional Interactions Between U-Mo and Al-Si Alloys
at 823 K (550 degrees C)
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID URANIUM-MOLYBDENUM ALLOYS; MO/AL DISPERSION FUEL; TRANSMISSION
ELECTRON-MICROSCOPY; NUCLEAR-RESEARCH REACTORS; HEAVY-ION IRRADIATION;
X-RAY-DIFFRACTION; GAMMA-PHASE; WT.PERCENT-MO; HIGH-DENSITY; THERMAL
COMPATIBILITY
AB U-Mo dispersions in Al-alloy matrix and monolithic fuels encased in Al-alloy are under development to fulfill the requirements for research and test reactors to use low-enriched molybdenum stabilized uranium alloy fuels. Significant interaction takes place between the U-Mo fuel and Al during manufacturing and in-reactor irradiation. The interaction products are Al-rich phases with physical and thermal characteristics that adversely affect fuel performance and result in premature failure. Detailed analysis of the interdiffusion and microstructural development of this system was carried through diffusion couples consisting of U-7 wt pct Mo, U-10 wt pct Mo and U-12 wt pct Mo in contact with pure Al, Al-2 wt pct Si, and Al-5 wt pct Si, annealed at 823 K (550 degrees C) for 1, 5 and 20 hours. Scanning electron microscopy and transmission electron microscopy were employed for the analysis. Diffusion couples consisting of U-Mo in contact with pure Al contained UAl3, UAl4, U6Mo4Al43, and UMo2Al20 phases. Additions of Si to the Al significantly reduced the thickness of the interdiffusion zone. The interdiffusion zones developed Al- and Si-enriched regions, whose locations and size depended on the Si and Mo concentrations in the terminal alloys. In these couples, the (U, Mo)(Al, Si) 3 phase was observed throughout the interdiffusion zone, and the U6Mo4Al43 and UMo2Al20 phases were observed only where the Si concentrations were low. DOI: 10.1007/s11661-012-1368-1 (C) The Minerals, Metals & Materials Society and ASM International 2012
C1 [Perez, Emmanuel; Keiser, Dennis D., Jr.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
[Sohn, Yong-Ho] Univ Cent Florida, Dept Mech Mat & Aerosp Engn, Adv Mat Proc & Anal Ctr, Orlando, FL 32816 USA.
RP Perez, E (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA.
EM Emmanuel.Perez@inl.gov
RI Sohn, Yongho/A-8517-2010
OI Sohn, Yongho/0000-0003-3723-4743
FU U.S. Department of Energy; U.S. Government under DOE-NE Idaho Operations
Office [DE-AC07-05ID14517, 00051953]; U.S. Government
FX The work described in this manuscript was supported by the U.S.
Department of Energy and was authored by a contractor of the U.S.
Government under DOE-NE Idaho Operations Office Contract
DE-AC07-05ID14517 through a subcontract No. 00051953 administered by
Battelle Energy Alliances, LLC and Idaho National Laboratory.
Accordingly, the U.S. Government retains and the publisher, by accepting
the article for publication, acknowledges that the U.S. Government
retains a nonexclusive, paid-up, irrevocable, worldwide license to
publish or reproduce the published form of this manuscript, or allow
others to do so, for U.S. Government purposes. This information was
prepared as an account of work sponsored by an agency of the U.S.
Government. Neither the U.S. Government nor any agency thereof, nor any
of their employees, makes any warranty, express or implied, or assumes
any legal liability or responsibility for the accuracy, completeness, or
usefulness of any information, apparatus, product, or process disclosed,
or represents that its use would not infringe privately owned rights.
References 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 any agency thereof. The views and
opinions of authors expressed herein do not necessarily state or reflect
those of the U. S. Government or any agency thereof.
NR 94
TC 9
Z9 9
U1 2
U2 14
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
EI 1543-1940
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
IS 1
BP 584
EP 595
DI 10.1007/s11661-012-1368-1
PG 12
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073BO
UT WOS:000313718500058
ER
PT J
AU Walavalkar, SS
Homyk, AP
Henry, MD
Scherer, A
AF Walavalkar, Sameer S.
Homyk, Andrew P.
Henry, M. David
Scherer, Axel
TI Three-dimensional etching of silicon for the fabrication of
low-dimensional and suspended devices
SO NANOSCALE
LA English
DT Article
ID TEMPERATURES; NANOWIRES; EMISSION
AB In order to expand the use of nanoscaled silicon structures we present a new etching method that allows us to shape silicon with sub-10 nm precision. This top-down, CMOS compatible etching scheme allows us to fabricate silicon devices with quantum behavior without relying on difficult lateral lithography. We utilize this novel etching process to create quantum dots, quantum wires, vertical transistors and ultra-high-aspect ratio structures. We believe that this etching technique will have broad and significant impacts and applications in nano-photonics, bio-sensing, and nano-electronics.
C1 [Walavalkar, Sameer S.; Homyk, Andrew P.; Scherer, Axel] CALTECH, Kavli Nanosci Inst, Pasadena, CA 91125 USA.
[Henry, M. David] Sandia Natl Labs, MESA Facil, Albuquerque, NM 87185 USA.
RP Walavalkar, SS (reprint author), CALTECH, Kavli Nanosci Inst, 1200 E Calif Blvd,MC 200-36, Pasadena, CA 91125 USA.
EM walavalk@caltech.edu
RI Walavalkar, Sameer/B-3196-2013
OI Walavalkar, Sameer/0000-0002-7628-9600
FU Advanced Energy Commission [BEG10-07]; Boeing corporation [CT-BA-GTA-1];
National Science Foundation under NSF CIAN ERC [EEC-0812072]
FX This work was supported by the Advanced Energy Commission under the
BEG10-07 grant, the Boeing corporation under the CT-BA-GTA-1 grant, and
by the National Science Foundation under NSF CIAN ERC (EEC-0812072). S.
W. would like to thank T.K. Nelson for useful discussion and A. H.
appreciates the generous support of the ARCS Foundation. The authors
would like to additionally thank the staff of the Kavli Nanoscience
Institute for their continued help.
NR 16
TC 4
Z9 4
U1 1
U2 31
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 3
BP 927
EP 931
DI 10.1039/c2nr32981f
PG 5
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 074HH
UT WOS:000313803000015
PM 23292113
ER
PT J
AU Zhao, YT
Zhang, WY
Lin, YH
Du, D
AF Zhao, Yuting
Zhang, Weiying
Lin, Yuehe
Du, Dan
TI The vital function of Fe3O4@Au nanocomposites for hydrolase biosensor
design and its application in detection of methyl parathion
SO NANOSCALE
LA English
DT Article
ID SELF-ASSEMBLED MONOLAYER; GOLD NANOPARTICLES; ORGANOPHOSPHORUS
PESTICIDES; NERVE AGENTS; ACETYLCHOLINESTERASE; IMMOBILIZATION;
SPECTROSCOPY; EXPOSURE
AB A nanocomposite of gold nanoparticles (AuNPs) decorating a magnetic Fe3O4 core was synthesized using cysteamine (SH-NH2) as linker, and characterized by TEM, XPS, UV and electrochemistry. Then a hydrolase biosensor, based on self-assembly of methyl parathion hydrolase (MPH) on the Fe3O4@Au nanocomposite, was developed for sensitive and selective detection of the organophosphorus pesticide (OP) methyl parathion. The magnetic nanocomposite provides an easy way to construct the enzyme biosensor by simply exerting an external magnetic field, and also provides a simple way to renew the electrode surface by removing the magnet. Unlike inhibition-based enzyme biosensors, the hydrolase is not poisoned by OPs and thus is reusable for continuous measurement. AuNPs not only provide a large surface area, high loading efficiency and fast electron transfer, but also stabilize the enzyme through electrostatic interactions. The MPH biosensor shows rapid response and high selectivity for detection of methyl parathion, with a linear range from 0.5 to 1000 ng mL(-1) and a detection limit of 0.1 ng mL(-1). It also shows acceptable reproducibility and stability. The simplicity and ease of operation of the proposed method has great potential for on-site detection of P-S containing pesticides and provides a promising strategy to construct a robust biosensor.
C1 [Zhao, Yuting; Du, Dan] Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
[Zhang, Weiying; Lin, Yuehe] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Du, D (reprint author), Cent China Normal Univ, Coll Chem, Minist Educ, Key Lab Pesticide & Chem Biol, Wuhan 430079, Peoples R China.
EM dudan@mail.ccnu.edu.cn
RI Lin, Yuehe/D-9762-2011; Du, Dan (Annie)/G-3821-2012
OI Lin, Yuehe/0000-0003-3791-7587;
FU National Natural Science Foundation of China [21275062, 21075047];
self-determined research funds of CCNU from the colleges' basic research
and operation of MOE [CCNU11C01002]; CounterACT Program, Office of the
Director, National Institutes of Health (OD); National Institute of
Neurological Disorders and Stroke (NINDS) [U01 NS058161-01]; US-DOE
[DE-AC05-76RL01830]
FX This work was supported by the National Natural Science Foundation of
China (21275062, 21075047) and the self-determined research funds of
CCNU from the colleges' basic research and operation of MOE
(CCNU11C01002). Y. Lin acknowledges the financial support by the
CounterACT Program, Office of the Director, National Institutes of
Health (OD) and the National Institute of Neurological Disorders and
Stroke (NINDS), grant number U01 NS058161-01. The contents of this
publication are solely the responsibility of the authors and do not
necessarily represent the official views of the NIH. Pacific Northwest
National Laboratory is operated by Battelle for US-DOE under Contract
DE-AC05-76RL01830. We specially thank Prof. Deli Liu in Central China
Normal University for providing MPH.
NR 32
TC 32
Z9 33
U1 11
U2 156
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 3
BP 1121
EP 1126
DI 10.1039/c2nr33107a
PG 6
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 074HH
UT WOS:000313803000040
PM 23280070
ER
PT J
AU Peters, GP
Andrew, RM
Boden, T
Canadell, JG
Ciais, P
Le Quere, C
Marland, G
Raupach, MR
Wilson, C
AF Peters, Glen P.
Andrew, Robbie M.
Boden, Tom
Canadell, Josep G.
Ciais, Philippe
Le Quere, Corinne
Marland, Gregg
Raupach, Michael R.
Wilson, Charlie
TI COMMENTARY: The challenge to keep global warming below 2 degrees C
SO NATURE CLIMATE CHANGE
LA English
DT Editorial Material
ID CO2 EMISSIONS; CLIMATE; SCENARIOS; GROWTH
C1 [Peters, Glen P.; Andrew, Robbie M.] CICERO, N-0550 Oslo, Norway.
[Boden, Tom] Oak Ridge Natl Lab, CDIAC, Oak Ridge, TN 37831 USA.
[Canadell, Josep G.; Raupach, Michael R.] CSIRO Marine & Atmospher Res, Global Carbon Project, Canberra, ACT, Australia.
[Ciais, Philippe] CAE CNRS UVSQ, Lab Sci Climat & Environm, F-91191 Gif Sur Yvette, France.
[Le Quere, Corinne; Wilson, Charlie] Univ E Anglia, Tyndall Ctr Climate Change Res, Norwich NR4 7TJ, Norfolk, England.
[Marland, Gregg] Appalachian State Univ, Inst Environm Energy & Econ, Boone, NC 28608 USA.
RP Peters, GP (reprint author), CICERO, POB 1128, N-0550 Oslo, Norway.
EM glen.peters@cicero.uio.no
RI Peters, Glen/B-1012-2008; Canadell, Josep/E-9419-2010; Le Quere,
Corinne/C-2631-2017
OI Peters, Glen/0000-0001-7889-8568; Canadell, Josep/0000-0002-8788-3218;
Le Quere, Corinne/0000-0003-2319-0452
NR 24
TC 224
Z9 232
U1 17
U2 178
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 JAN
PY 2013
VL 3
IS 1
BP 4
EP 6
PG 3
WC Environmental Sciences; Environmental Studies; Meteorology & Atmospheric
Sciences
SC Environmental Sciences & Ecology; Meteorology & Atmospheric Sciences
GA 076ZZ
UT WOS:000313999000005
ER
PT J
AU Oh, CH
Kim, ES
AF Oh, Chang H.
Kim, Eung Soo
TI ISOTHERMAL AIR-INGRESS VALIDATION EXPERIMENTS
SO NUCLEAR TECHNOLOGY
LA English
DT Article; Proceedings Paper
CT 14th International Topical Meeting on Nuclear Reactor Thermal Hydraulics
(NURETH)
CY SEP 25-30, 2011
CL Toronto, CANADA
SP Canadian Nucl Soc, Amer Nucl Soc, Thermal Hydraul Div, Int Atom Energy Agcy, Nucl Energy Agcy, Org Econ Co-Operat & Dev
DE VHTR; air ingress; stratified flow
AB Idaho National Laboratory has conducted air-ingress experiments as part of a campaign to validate computational fluid dynamics (CFD) calculations for very high-temperature gas-cooled reactor (VHTR) analysis. An isothermal test loop was designed to recreate exchange or stratified flow that occurs in the lower plenum of VHTR after a break in the primary loop allows helium to leak out and reactor building air to enter the reactor core. The experiment was designed to measure stratified flow in the inlet pipe connecting to the lower plenum of the General Atomics gas turbine modular helium reactor (GT-MHR). Instead of helium and air, brine and sucrose were used as heavy fluids, and water was used as the lighter fluid to create, using scaling laws, the appropriate flow characteristics of the lower plenum immediately after depressurization. These results clearly indicate that stratified flow is established even for very small density differences.
Corresponding CFD results were validated with the experimental data. A grid sensitivity study on CFD models was also performed using the Richardson extrapolation and the grid convergence index method for the numerical accuracy of CFD calculations. The calculated current speed showed very good agreement with the experimental data, indicating that current CFD methods are suitable for simulating density gradient stratified flow phenomena in an air-ingress accident.
C1 [Oh, Chang H.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
[Kim, Eung Soo] Seoul Natl Univ, Dept Nucl Engn, Seoul, South Korea.
RP Oh, CH (reprint author), Idaho Natl Lab, POB 16125, Idaho Falls, ID 83415 USA.
EM Chang.Oh@inl.gov
NR 9
TC 0
Z9 0
U1 0
U2 1
PU AMER NUCLEAR SOC
PI LA GRANGE PK
PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA
SN 0029-5450
J9 NUCL TECHNOL
JI Nucl. Technol.
PD JAN
PY 2013
VL 181
IS 1
SI SI
BP 68
EP 80
PG 13
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 063CN
UT WOS:000312973800007
ER
PT J
AU Pellegrini, M
Endo, H
Merzari, E
Ninokata, H
AF Pellegrini, M.
Endo, H.
Merzari, E.
Ninokata, H.
TI ALGEBRAIC TURBULENT HEAT FLUX MODEL FOR PREDICTION OF THERMAL
STRATIFICATION IN PIPING SYSTEMS
SO NUCLEAR TECHNOLOGY
LA English
DT Article; Proceedings Paper
CT 14th International Topical Meeting on Nuclear Reactor Thermal Hydraulics
(NURETH)
CY SEP 25-30, 2011
CL Toronto, CANADA
SP Canadian Nucl Soc, Amer Nucl Soc, Thermal Hydraul Div, Int Atom Energy Agcy, Nucl Energy Agcy, Org Econ Co-Operat & Dev
DE thermal stratification; CFD; algebraic heat flux model
ID PIPE-FLOW; BUOYANCY; FLUIDS
AB The effect of stratification on the flow in bounded geometries is studied through computational fluid dynamics and two different modelings of the turbulent heat flux: constant turbulent Prandtl number and Algebraic Heat Flux Model (AHFM). The main feature of the work is evaluation of the effect of buoyancy on the thermal quantities, velocity field, and related pressure drop. For evaluation of the turbulent heat flux and temperature field, AHFM has been demonstrated to be superior to the simple eddy diffusivity approach. However, serious concerns remain for the prediction of the velocity field in both isothermal and nonisothermal conditions, since greater uncertainties for the obtained pressure drop and related Fanning friction factor can be introduced. Incremental pressure drop is also investigated in conditions deviating from fully developed flows, in order to study stratification effects qualitatively using an engineering method.
C1 [Pellegrini, M.; Ninokata, H.] Tokyo Inst Technol, Dept Nucl Engn, Tokyo 152, Japan.
[Endo, H.] Japan Nucl Energy & Safety Org, Tokyo, Japan.
[Merzari, E.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
RP Pellegrini, M (reprint author), Tokyo Inst Technol, Dept Nucl Engn, Tokyo 152, Japan.
EM mpellegrini@iae.or.jp
NR 26
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 JAN
PY 2013
VL 181
IS 1
SI SI
BP 144
EP 156
PG 13
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 063CN
UT WOS:000312973800013
ER
PT J
AU Zhao, HH
Mousseau, VA
AF Zhao, Haihua
Mousseau, Vincent A.
TI EXTENDED FORWARD SENSITIVITY ANALYSIS FOR UNCERTAINTY QUANTIFICATION
SO NUCLEAR TECHNOLOGY
LA English
DT Article; Proceedings Paper
CT 14th International Topical Meeting on Nuclear Reactor Thermal Hydraulics
(NURETH)
CY SEP 25-30, 2011
CL Toronto, CANADA
SP Canadian Nucl Soc, Amer Nucl Soc, Thermal Hydraul Div, Int Atom Energy Agcy, Nucl Energy Agcy, Org Econ Co-Operat & Dev
DE forward sensitivity analysis; uncertainty quantification; numerical
error
ID COMPUTATIONAL FLUID-DYNAMICS; DIFFERENTIAL-EQUATIONS; ALGEBRAIC
EQUATIONS; VERIFICATION; SYSTEMS
AB This paper presents extended forward sensitivity analysis as a method to improve uncertainty quantification. By including the time step and potentially grid spacing as special sensitivity parameters, the forward sensitivity method is extended as one method to quantify numerical errors. Note that by integrating local truncation errors over the whole system through the forward sensitivity analysis process, the generated time step sensitivity information reflects global numerical errors. Discretization errors can be systematically compared against uncertainties due to other physical parameters. This extension makes the forward sensitivity method a much more powerful tool than other tools of its type to help uncertainty quantification. When the relative sensitivity of the time step to other physical parameters is known, the simulation is allowed to run at optimized time steps without affecting the confidence of the physical parameter sensitivity results. The time step forward sensitivity analysis method can also replace traditional time step convergence studies that are a key part of code verification, with much less computational cost. Two well-defined benchmark problems with manufactured solutions are utilized to demonstrate the method.
C1 [Zhao, Haihua] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
[Mousseau, Vincent A.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Zhao, HH (reprint author), Idaho Natl Lab, POB 1625, Idaho Falls, ID 83415 USA.
EM Haihua.Zhao@inl.gov
NR 18
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 0029-5450
J9 NUCL TECHNOL
JI Nucl. Technol.
PD JAN
PY 2013
VL 181
IS 1
SI SI
BP 184
EP 195
PG 12
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 063CN
UT WOS:000312973800016
ER
PT J
AU Xiao, T
Cui, WP
Cai, M
Leung, W
Anderegg, JW
Shinar, J
Shinar, R
AF Xiao, Teng
Cui, Weipan
Cai, Min
Leung, Wai
Anderegg, James W.
Shinar, Joseph
Shinar, Ruth
TI Inverted polymer solar cells with a solution-processed cesium halide
interlayer
SO ORGANIC ELECTRONICS
LA English
DT Article
DE Inverted organic solar cells; Cesium iodide (CsI) interlayer; CsF or
CsCl interlayers; Molybdenum oxide interlayer; P3HT structured
aggregates
ID OPEN-CIRCUIT VOLTAGE; EFFICIENCY; BLENDS
AB We demonstrate the utility of a low-cost cesium iodide interlayer spun from an aqueous or 2-ethoxyethanol solution on ITO in inverted polymer solar cells of the structure ITO/CsI/P3HT:PCBM/MoO3/Al, where P3HT is poly(3-hexylthiophene) and PCBM is [6,6]-phenyl-C-60-butyric acid methyl ester. The power conversion efficiency (PCE) of optimized cells was similar to 3.4%, comparable to that we obtained for inverted cells with Cs carbonate. The thickness of the CsI film was adjusted by varying the solution concentration. The concentration affected the surface morphology of P3HT:PCBM and the density of fractal-like aggregates (possibly related to the presence of Cs and film fabrication conditions) formed near the anode, as revealed by scanning electron microscopy. Auger analysis indicated a P3HT-rich surface. Optimization of the cells was achieved also by varying the thickness of the MoO3 and the drying/annealing conditions of the active layer, as was evident from the current-voltage characteristics, external quantum efficiency spectra, and PCE. The cells with the CsI interlayer were compared additionally to cells with CsCl or CsF interlayers (with a PCE of up to similar to 2.7%), which were inferior to the comparable cells with Cs2CO3 or CsI. The surface concentrations of Cs and the halide on ITO were monitored using X-ray photoelectron spectroscopy. The iodine level was low with the Cs:I ratio exceeding 8:1. In contrast, the Cs:Cl ratio was similar to 1.4:1 and the Cs:F ratio was similar to 1:1; the Cs2CO3 decomposed partially, as expected. Therefore, for CsI, as is the case for Cs2CO3 but not for CsF, Cs-O bonds are formed at the surface. Such bonds on ITO are important in modifying the ITO work function, improving the cell performance. The results indicate that spin coating solutions of the high polarity CsI is a promising and easy approach to introduce Cs-O on ITO in inverted structures for increased electron extraction from PCBM and possibly hole extraction from the P3HT-rich surface at the anode. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Xiao, Teng; Leung, Wai; Shinar, Ruth] Iowa State Univ, Microelect Res Ctr, Ames, IA 50011 USA.
[Xiao, Teng; Cui, Weipan; Cai, Min; Leung, Wai; Anderegg, James W.; Shinar, Joseph] Iowa State Univ, Ames Lab, USDOE, Ames, IA 50011 USA.
[Xiao, Teng; Cui, Weipan; Cai, Min; Shinar, Joseph] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
[Shinar, Ruth] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA.
RP Shinar, J (reprint author), Iowa State Univ, Ames Lab, USDOE, Ames, IA 50011 USA.
EM jshinar@iastate.edu; rshinar@iastate.edu
RI Cai, Min/A-2678-2014
FU Iowa State University for the US Department of Energy (USDOE) [DE-AC
02-07CH11358]; Iowa Power Fund; EAGER NSF Grant; Basic Energy Sciences,
Division of Materials Science and Engineering, USDOE
FX Ames Laboratory is operated by Iowa State University for the US
Department of Energy (USDOE) under Contract No. DE-AC 02-07CH11358. R.S.
acknowledges partial support by the Iowa Power Fund and an EAGER NSF
Grant. T.X., M.C., W.L. and J.W.A. were partially supported by the Basic
Energy Sciences, Division of Materials Science and Engineering, USDOE.
We thank Max Noack for helpful discussions.
NR 28
TC 16
Z9 16
U1 3
U2 95
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1566-1199
J9 ORG ELECTRON
JI Org. Electron.
PD JAN
PY 2013
VL 14
IS 1
BP 267
EP 272
DI 10.1016/j.orgel.2012.10.020
PG 6
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA 072QB
UT WOS:000313686200038
ER
PT J
AU Ajuria, J
Chavhan, S
Tena-Zaera, R
Chen, JH
Rondinone, AJ
Sonar, P
Dodabalapur, A
Pacios, R
AF Ajuria, Jon
Chavhan, Sudam
Tena-Zaera, Ramon
Chen, Jihua
Rondinone, Adam J.
Sonar, Prashant
Dodabalapur, Ananth
Pacios, Roberto
TI Nanomorphology influence on the light conversion mechanisms in highly
efficient diketopyrrolopyrrole based organic solar cells
SO ORGANIC ELECTRONICS
LA English
DT Article
DE Low bandgap; Diketopyrrolopyrrole; Inverted organic solar cells;
Nanomorphology; Charge generation and transport
ID ESTER BLEND FILMS; POLYMER; PERFORMANCE; MORPHOLOGY; ELECTRON; HOLE;
TRANSISTORS; DEPENDENCE
AB In this work, diketopyrrolopyrrole-based polymer bulk heterojunction solar cells with inverted and regular architecture have been investigated. The influence of the polymer: fullerene ratio on the photoactive film nanomorphology has been studied in detail. Transmission Electron Microscopy and Atomic Force Microscopy reveal that the resulting film morphology strongly depends on the fullerene ratio. This fact determines the photocurrent generation and governs the transport of free charge carriers. Slight variations on the PCBM ratio respect to the polymer show great differences on the electrical behavior of the solar cell. Once the polymer: fullerene ratio is accurately adjusted, power conversion efficiencies of 4.7% and 4.9% are obtained for inverted and regular architectures respectively. Furthermore, by correlating the optical and morphological characterization of the polymer: fullerene films and the electrical behavior of solar cells, an ad hoc interpretation is proposed to explain the photovoltaic performance as a function of this polymer: blend composition. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Ajuria, Jon; Pacios, Roberto] IK4 IKERLAN, Dept Microsyst, E-20500 Arrasate Mondragon, Spain.
[Chavhan, Sudam; Tena-Zaera, Ramon] IK4 CIDETEC, Dept Energy, E-20009 Donostia San Sebastian, Spain.
[Chen, Jihua; Rondinone, Adam J.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Sonar, Prashant; Dodabalapur, Ananth] Inst Mat Res & Engn, Singapore 117602, Singapore.
[Sonar, Prashant; Dodabalapur, Ananth] ASTAR, Singapore 117602, Singapore.
[Dodabalapur, Ananth] Univ Texas Austin, Microelect Res Ctr, Austin, TX 78758 USA.
RP Tena-Zaera, R (reprint author), IK4 CIDETEC, Dept Energy, Paseo Miramon 196, E-20009 Donostia San Sebastian, Spain.
EM rtena@cidetec.es; sonarp@imre.a-star.edu.sg; rpacios@ikerlan.es
RI Chen, Jihua/F-1417-2011; Zhang, Jie/L-6851-2014; Tena-Zaera,
Ramon/M-2413-2014; Rondinone, Adam/F-6489-2013;
OI Chen, Jihua/0000-0001-6879-5936; Tena-Zaera, Ramon/0000-0002-1525-7760;
Rondinone, Adam/0000-0003-0020-4612; Sonar, Prashant/0000-0002-1119-4897
FU European Community's Seventh Framework Programme (FP7) of the X10D
project [287818]; "Ramon y Cajal'' Program of the Spanish MICINN;
Ministerio de Educacion y Ciencia under the project HOPE
[CSD2007-00007]; Visiting Investigatorship Programme (VIP) of the Agency
for Science, Technology and Research (A*STAR), Republic of Singapore;
Division of Scientific User Facilities, Office of Basic Energy Sciences,
US Department of Energy
FX JA and RP thank the European Community's Seventh Framework Programme
(FP7/2007-2013) under Grant No. 287818 of the X10D project for partial
financial support of this work. R. T-Z. acknowledges the support from
the "Ramon y Cajal'' Program of the Spanish MICINN. Partial financial
support from Ministerio de Educacion y Ciencia under the project HOPE
CSD2007-00007 (Consolider-Ingenio 2010) is acknowledged. PS and Prof. AD
acknowledge the Visiting Investigatorship Programme (VIP) of the Agency
for Science, Technology and Research (A*STAR), Republic of Singapore for
financial support. Transmission electron micrographs (TEM) images of the
blend film were conducted at the Center for Nanophase Materials
Sciences, which is sponsored at Oak Ridge National Laboratory by the
Division of Scientific User Facilities, Office of Basic Energy Sciences,
US Department of Energy.
NR 37
TC 15
Z9 15
U1 0
U2 41
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1566-1199
J9 ORG ELECTRON
JI Org. Electron.
PD JAN
PY 2013
VL 14
IS 1
BP 326
EP 334
DI 10.1016/j.orgel.2012.11.010
PG 9
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA 072QB
UT WOS:000313686200046
ER
PT J
AU Pantelides, ST
AF Pantelides, Sokrates T.
TI The role of extended defects in device degradation
SO PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE
LA English
DT Article
DE degradation; grain boundaries; interfaces; impurities
ID BIPOLAR JUNCTION TRANSISTORS; 1ST-PRINCIPLES CALCULATIONS; CRYSTALLINE
SILICON; GRAIN-BOUNDARY; HYDROGEN; DIFFUSION; DEACTIVATION; RADIATION;
OXYGEN; IMPURITIES
AB Grain boundaries and dislocations are well known to cause trouble in electronic devices, but in most cases they can be avoided by using single crystal films and eliminating or suppressing dislocation densities. Hetero-interfaces, on the other hand, are essential features of devices. This papers reviews several topics from the author's published work, combining theoretical calculations with experimental data (microscopy, electrical measurements) to illustrate the interplay of impurities with extended defects, especially interfaces: dopant segregation in grain boundaries of polycrystalline Si, the role of hydrogen in the degradation of the SiSiO2 interface in Si-based metal-oxide-semiconductor field-effect transistors (MOSFETs), the role of carbon, nitrogen, and hydrogen in the quality and degradation of the SiCSiO2 interface in SiC-based MOSFETs, and the role of vacancies in room-temperature degradation of IIIV high-mobility electron transistors by the formation of microvoids.
C1 [Pantelides, Sokrates T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
[Pantelides, Sokrates T.] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN 37235 USA.
[Pantelides, Sokrates T.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
RP Pantelides, ST (reprint author), Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
EM pantelides@vanderbilt.edu
FU Air Force Office of Scientific Research through the MURI program; Office
of Naval Research through the MURI program; National Science Foundation;
Department of Energy Basic Energy Sciences; DARPA/EPRI joint grant;
McMinn Endowment at Vanderbilt University
FX The work described here was partially supported by the Air Force Office
of Scientific Research and the Office of Naval Research through the MURI
program, by the National Science Foundation, by the Department of Energy
Basic Energy Sciences, by a DARPA/EPRI joint grant, and by the McMinn
Endowment at Vanderbilt University. Contributions by R. Buczko, M. F.
Chisholm, G. Y. Chung, S. Dhar, G. Duscher, L. C. Feldman, D. M.
Fleetwood, A. Franceschetti, A. Maiti, K. McDonald, S. J. Pennycook, Y.
S. Puzyrev, S. N. Rashkeev, T. Roy, R. D. Schrimpf, X. Shen, L.
Tsetseris, S. Wang, K. H. Warnick, R. A. Weller, J. R. Williams, Y. Yan
are gratefully acknowledged.
NR 37
TC 2
Z9 2
U1 5
U2 49
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1862-6300
J9 PHYS STATUS SOLIDI A
JI Phys. Status Solidi A-Appl. Mat.
PD JAN
PY 2013
VL 210
IS 1
BP 175
EP 180
DI 10.1002/pssa.201200567
PG 6
WC Materials Science, Multidisciplinary; Physics, Applied; Physics,
Condensed Matter
SC Materials Science; Physics
GA 073IN
UT WOS:000313736800016
ER
PT J
AU Kalluri, RK
Biener, MM
Suss, ME
Merrill, MD
Stadermann, M
Santiago, JG
Baumann, TF
Biener, J
Striolo, A
AF Kalluri, R. K.
Biener, M. M.
Suss, M. E.
Merrill, M. D.
Stadermann, M.
Santiago, J. G.
Baumann, T. F.
Biener, J.
Striolo, A.
TI Unraveling the potential and pore-size dependent capacitance of
slit-shaped graphitic carbon pores in aqueous electrolytes
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ELECTRICAL DOUBLE-LAYER; MOLECULAR-DYNAMICS; IONIC LIQUID;
ELECTROCHEMICAL CAPACITORS; COMPUTER-SIMULATION; SUPERCAPACITORS;
DESALINATION; ELECTRODES; NANOTUBES; HYDRATION
AB Understanding and leveraging physicochemical processes at the pore scale are believed to be essential to future performance improvements of supercapacitors and capacitive desalination (CD) cells. Here, we report on a combination of electrochemical experiments and fully atomistic simulations to study the effect of pore size and surface charge density on the capacitance of graphitic nanoporous carbon electrodes. Specifically, we used cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) to study the effect of potential and pore size on the capacitance of nanoporous carbon foams. Molecular dynamics simulations were performed to study the pore-size dependent accumulation of aqueous electrolytes in slit-shaped graphitic carbon pores of different widths (0.65 to 1.6 nm). Experimentally, we observe a pronounced increase of the capacitance of sub-nm pores as the applied potential window gets wider, from a few F g(-1) for narrow potential ranges (-0.3 to 0.3 V vs. Ag/AgCl) to similar to 40 F g(-1) for wider potential windows (-0.9 V to 0.9 V vs. Ag/AgCl). By contrast, the capacitance of wider pores does not depend significantly on the applied potential window. Molecular dynamics simulations confirm that the penetration of ions into pores becomes more difficult with decreasing pore width and increasing strength of the hydration shell. Consistent with our experimental results, we observe a pore- and ion-size dependent threshold-like charging behavior when the pore width becomes comparable to the size of the hydrated ion (0.65 nm pores for Na+ and 0.79 nm pores for Cl- ions). The observed pore-size and potential dependent accumulation of ions in slit-shaped carbon pores can be explained by the hydration structure of the ions entering the charged pores. The results are discussed in view of their effect on energy-storage and desalination efficiency.
C1 [Kalluri, R. K.; Striolo, A.] Univ Oklahoma, Sch Chem Biol & Mat Engn, Norman, OK 73019 USA.
[Biener, M. M.; Suss, M. E.; Merrill, M. D.; Stadermann, M.; Baumann, T. F.; Biener, J.] Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, Livermore, CA 94550 USA.
[Suss, M. E.; Santiago, J. G.] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA.
RP Biener, J (reprint author), Lawrence Livermore Natl Lab, Nanoscale Synth & Characterizat Lab, Livermore, CA 94550 USA.
EM biener2@llnl.gov; astriolo@ou.edu
FU U.S. Department of Energy [DE-SC0001902]; US DOE by LLNL
[DE-AC52-07NA27344]; LDRD Program at LLNL [12-ERD-035]
FX Work at the University of Oklahoma was supported, in part, by the U.S.
Department of Energy, under contract number DE-SC0001902. Work at LLNL
was performed under the auspices of the US DOE by LLNL under Contract
DE-AC52-07NA27344. Project 12-ERD-035 was funded by the LDRD Program at
LLNL. Generous allocations of computing time were provided by the
Oklahoma Supercomputer Center for Education and Research (OSCER) and by
the National Energy Resources Supercomputer Center (NERSC). AS and RKK
wish to thank Deepthi Konatham and Dr Naga Rajesh Tummala for helpful
discussions.
NR 56
TC 31
Z9 32
U1 2
U2 102
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 7
BP 2309
EP 2320
DI 10.1039/c2cp43361c
PG 12
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 075MR
UT WOS:000313891400008
PM 23295944
ER
PT J
AU Szanyi, J
Kwak, JH
Zhu, HY
Peden, CHF
AF Szanyi, Janos
Kwak, Ja Hun
Zhu, Haiyang
Peden, Charles H. F.
TI Characterization of Cu-SSZ-13 NH3 SCR catalysts: an in situ FTIR study
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID EXCHANGED ZSM-5 ZEOLITES; LEAN NOX REDUCTION; NITRIC-OXIDE; CU-ZSM-5
CATALYSTS; NITROGEN MONOXIDE; REDOX CHEMISTRY; METHANE OXIDATION;
CARBON-MONOXIDE; GASEOUS CUCL; DECOMPOSITION
AB The adsorption of CO and NO over Cu-SSZ-13 zeolite catalysts, highly active in the selective catalytic reduction of NOx with NH3, was investigated by FTIR spectroscopy, and the results obtained were compared to those collected from other Cu-ion exchanged zeolites (Y,FAU and ZSM-5). Under low CO pressures and at room temperature (295 K), CO forms monocarbonyls exclusively on the Cu+ ions, while in the presence of gas phase CO dicarbonyls on Cu+ and adsorbed CO on Cu2+ centers form, as well. At low (cryogenic) sample temperatures, tricarbonyl formation on Cu+ sites was also observed. The adsorption of NO produces IR bands that can be assigned to nitrosyls bound to both Cu+ and Cu2+ centers, and NO+ species located in charge compensating cationic positions of the chabasite framework. On the reduced Cu-SSZ-13 samples the formation of N2O was also detected. The assignment of the adsorbed NOx species was aided by adsorption experiments with isotopically labeled (NO)-N-15. The movement of Cu ions from the sterically hindered six member ring position to the more accessible cavity positions as a result of their interaction with adsorbates (NO and H2O) was clearly evidenced. Comparisons of the spectroscopy data obtained in the static transmission IR system to those collected in the flow-through diffuse reflectance cell points out that care must be taken when general conclusions are drawn about the adsorptive and reactive properties of metal cation centers based on a set of data collected under well defined, specific experimental conditions.
C1 [Szanyi, Janos; Kwak, Ja Hun; Zhu, Haiyang; Peden, Charles H. F.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
RP Szanyi, J (reprint author), Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
EM janos.szanyi@pnnl.gov
RI Kwak, Ja Hun/J-4894-2014;
OI Peden, Charles/0000-0001-6754-9928
FU US Department of Energy (DOE), Office of Energy Efficiency and Renewable
Energy, Vehicle Technologies Program; US DOE, Office of Biological and
Environmental Research
FX Financial support was provided by the US Department of Energy (DOE),
Office of Energy Efficiency and Renewable Energy, Vehicle Technologies
Program. This work was performed in the Environmental Molecular Sciences
Laboratory (EMSL) at Pacific Northwest National Laboratory (PNNL). The
EMSL is a national scientific user facility supported by the US DOE,
Office of Biological and Environmental Research. PNNL is a multi-program
national laboratory operated for the US DOE by Battelle.
NR 48
TC 56
Z9 58
U1 13
U2 212
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 7
BP 2368
EP 2380
DI 10.1039/c2cp43467a
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 075MR
UT WOS:000313891400015
PM 23301245
ER
PT J
AU Kim, WC
Ko, JH
Kim, JY
Kim, J
Bae, HJ
Han, KH
AF Kim, Won-Chan
Ko, Jae-Heung
Kim, Joo-Yeol
Kim, Jungmook
Bae, Hyeun-Jong
Han, Kyung-Hwan
TI MYB46 directly regulates the gene expression of secondary
wall-associated cellulose synthases in Arabidopsis
SO PLANT JOURNAL
LA English
DT Article
DE MYB46; cellulose; cellulose synthase; transcription factor; secondary
wall; Arabidopsis
ID NAC TRANSCRIPTION FACTORS; PROGRAMMED CELL-DEATH; HIGHER-PLANTS; DIRECT
TARGET; BIOSYNTHESIS; THALIANA; XYLEM; DIFFERENTIATION; IDENTIFICATION;
ACTIVATION
AB Cellulose is the most abundant biopolymer on Earth. Three cellulose synthases (CESA4, CESA7 and CESA8) are necessary for cellulose production in the secondary cell walls of Arabidopsis. Little is known about how expression of these CESA genes is regulated. We recently identified a cis-regulatory element (M46RE) that is recognized by MYB46, which is a master switch for secondary wall formation in Arabidopsis. A genome-wide survey of promoter sequences for the presence of M46REs led to the hypothesis that MYB46 may function as a direct regulator of all three secondary wall-associated cellulose synthase genes: CESA4, CESA7 and CESA8. We tested this hypothesis using several lines of experimental evidence. All three CESA genes are highly up-regulated by both constitutive and inducible over-expression of MYB46 in planta. Using a steroid receptor-based inducible activation system, we show that MYB46 directly activates transcription of the three CESA genes. We then used an electrophoretic mobility shift assay and chromatin immunoprecipitation analysis to confirm that MYB46 protein directly binds to the promoters of the three CESA genes both in vitro and in vivo. Furthermore, ectopic up-regulation of MYB46 resulted in a significant increase of crystalline cellulose content in Arabidopsis. Taken together, we have identified MYB46 as a transcription factor that directly regulates all three secondary wall-associated CESA genes. Yeast one-hybrid screening identified additional transcription factors that regulate the CESA genes. However, none of the putative regulators appears to be regulated by MYB46, suggesting the multi-faceted nature of transcriptional regulation of secondary wall cellulose biosynthesis.
C1 [Kim, Won-Chan; Kim, Joo-Yeol; Han, Kyung-Hwan] Michigan State Univ, Dept Hort, E Lansing, MI 48824 USA.
[Kim, Won-Chan; Kim, Joo-Yeol; Han, Kyung-Hwan] Michigan State Univ, Dept Forestry, E Lansing, MI 48824 USA.
[Kim, Won-Chan; Kim, Joo-Yeol; Han, Kyung-Hwan] Michigan State Univ, Dept Energy, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA.
[Ko, Jae-Heung] Kyung Hee Univ, Dept Plant & Environm New Resources, Yongin 446701, Gyeonggi Do, South Korea.
[Ko, Jae-Heung] Kyung Hee Univ, Bioenergy Ctr, Yongin, South Korea.
[Kim, Jungmook; Bae, Hyeun-Jong; Han, Kyung-Hwan] Chonnam Natl Univ, Dept Bioenergy Sci & Technol, Kwangju 500757, South Korea.
RP Han, KH (reprint author), Michigan State Univ, Dept Hort, E Lansing, MI 48824 USA.
EM hanky@msu.edu
RI Han, Kyung-Hwan/G-6141-2012
OI Han, Kyung-Hwan/0000-0001-9481-4643
FU Department of Energy Great Lakes Bioenergy Research Center (Department
of Energy Office of Science) [BER DR-FC02-07ER64494]; Ministry of
Education, Science and Technology of Korea via the World Class
University Project at Chonnam National University
[R31-2009-000-20025-0]; Basic Science Research Program through the
National Research Foundation of Korea [2012-0002648]; Kyung Hee
University [KHU-20100611]
FX This work was funded by the Department of Energy Great Lakes Bioenergy
Research Center (Department of Energy Office of Science BER
DR-FC02-07ER64494), in part by the Ministry of Education, Science and
Technology of Korea via the World Class University Project at Chonnam
National University (R31-2009-000-20025-0), and in part by the Basic
Science Research Program through the National Research Foundation of
Korea (2012-0002648) and a grant from Kyung Hee University
(KHU-20100611). The authors would like to thank Michael Thomashow and
Yong Sig Kim for providing the yeast expression library of Arabidopsis
transcription factors, and Daniel Keathley (Department of Horticulture,
Michigan State University), Kenneth Keegstra (DOE-Great Lakes Bioenergy
Research Center, Michigan State University), Chandrashekhar Joshi
(Department of Biology, Michigan Technological University) and Curtis
Wilkerson (Department of Plant Biology, Michigan State University) for
critical reading of the manuscript.
NR 50
TC 21
Z9 27
U1 4
U2 53
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0960-7412
EI 1365-313X
J9 PLANT J
JI Plant J.
PD JAN
PY 2013
VL 73
IS 1
BP 26
EP 36
DI 10.1111/j.1365-313x.2012.05124.x
PG 11
WC Plant Sciences
SC Plant Sciences
GA 079PM
UT WOS:000314183300003
PM 26011122
ER
PT J
AU Wang, Y
Mortimer, JC
Davis, J
Dupree, P
Keegstra, K
AF Wang, Yan
Mortimer, Jennifer C.
Davis, Jonathan
Dupree, Paul
Keegstra, Kenneth
TI Identification of an additional protein involved in mannan biosynthesis
SO PLANT JOURNAL
LA English
DT Article
DE mannan biosynthesis; Golgi protein; glycosyltransferase; GT65;
fenugreek; Arabidopsis
ID CELLULOSE SYNTHASE-LIKE; CELL-WALL; FAMILY-MEMBERS; GENE FAMILY;
ARABIDOPSIS; PLANTS; MEMBRANE; GLYCOSYLTRANSFERASES; POLYSACCHARIDES;
LOCALIZATION
AB Galactomannans comprise a beta-1,4-mannan backbone substituted with alpha-1,6-galactosyl residues. Genes encoding the enzymes that are primarily responsible for backbone synthesis and side-chain addition of galactomannans were previously identified and characterized. To identify additional genes involved in galactomannan biosynthesis, we previously performed deep EST profiling of fenugreek (Trigonella foenum-graecum L.) seed endosperm, which accumulates large quantities of galactomannans as a reserve carbohydrate during seed development. One of the candidate genes encodes a protein that is likely to be a glycosyltransferase. Because this protein is involved in mannan biosynthesis, we named it 'mannan synthesis-related' (MSR). Here, we report the characterization of a fenugreek MSR gene (TfMSR) and its two Arabidopsis homologs, AtMSR1 and AtMSR2. TfMSR was highly and specifically expressed in the endosperm. TfMSR, AtMSR1 and AtMSR2 proteins were all determined to be localized to the Golgi by fluorescence confocal microscopy. The level of mannosyl residues in stem glucomannans decreased by approximately 40% for Arabidopsis msr1 single T-DNA insertion mutants and by more than 50% for msr1 msr2 double mutants, but remained unchanged for msr2 single mutants. In addition, in vitro mannan synthase activity from the stems of msr1 single and msr1 msr2 double mutants also decreased. Expression of AtMSR1 or AtMSR2 in the msr1 msr2 double mutant completely or partially restored mannosyl levels. From these results, we conclude that the MSR protein is important for mannan biosynthesis, and offer some ideas about its role.
C1 [Wang, Yan; Keegstra, Kenneth] Michigan State Univ, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA.
[Wang, Yan; Davis, Jonathan; Keegstra, Kenneth] Michigan State Univ, Plant Res Lab, Dept Energy, E Lansing, MI 48824 USA.
[Mortimer, Jennifer C.; Dupree, Paul] Univ Cambridge, Dept Biochem, Cambridge CB2 1QW, England.
[Davis, Jonathan; Keegstra, Kenneth] Michigan State Univ, Dept Plant Biol, E Lansing, MI 48824 USA.
[Keegstra, Kenneth] Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA.
RP Keegstra, K (reprint author), Michigan State Univ, Great Lakes Bioenergy Res Ctr, E Lansing, MI 48824 USA.
EM keegstra@msu.edu
OI Mortimer, Jenny/0000-0001-6624-636X
FU Department of Energy Great Lakes Bioenergy Research Center (DOE BER
Office of Science) [DE-FC02-07ER64494]; UK Biotechnology and Biological
Sciences Research Council [BB/G016240/1]
FX We thank Linda Danhof, Robert Orler and Elizabeth Drain at the
Arabidopsis Service Center of the Great Lakes Bioenergy Research Center
(GLBRC) of the Department of Energy at Michigan State University for
technical help in genotyping T-DNA insertion lines and transformation of
Arabidopsis, Cliff Foster at the Cell Wall Analytical Platform of the
Great Lakes Bioenergy Research Center at Michigan State University for
technical help in analysis of matrix neutral monosaccharide composition
and crystalline cellulose content, Federica Brandizzi for providing the
Golgi marker ST-mRFP, and David M. Cavalier, Jacob K. Jensen, Curtis G.
Wilkerson, Federica Brandizzi and Kyung-Hwan Han, as well as other
members of the Keegstra laboratory and cell wall group at Michigan State
University, for helpful discussions and technical advice. This work was
funded in part by the Department of Energy Great Lakes Bioenergy
Research Center (DOE BER Office of Science DE-FC02-07ER64494) and by a
grant from the UK Biotechnology and Biological Sciences Research Council
(BB/G016240/1 BBSRC Sustainable Energy Centre Cell Wall Sugars
Programme) to P.D.
NR 43
TC 8
Z9 8
U1 2
U2 32
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0960-7412
J9 PLANT J
JI Plant J.
PD JAN
PY 2013
VL 73
IS 1
BP 105
EP 117
DI 10.1111/tpj.12019
PG 13
WC Plant Sciences
SC Plant Sciences
GA 079PM
UT WOS:000314183300009
PM 22966747
ER
PT J
AU Lo, CT
Lee, B
Gao, MW
Chou, PW
AF Lo, Chieh-Tsung
Lee, Byeongdu
Gao, Mong-Wei
Chou, Po-Wei
TI Ordering of block copolymer/nanoparticle composite thin films
SO POLYMER INTERNATIONAL
LA English
DT Article
DE block copolymer; nanoparticle; morphology; thin film
ID X-RAY-SCATTERING; DIBLOCK COPOLYMERS; POLY(METHYL METHACRYLATE);
NANOPARTICLES; MIXTURES; PHASE; MICELLES; NANOCOMPOSITES;
TRANSFORMATION; POLYSTYRENE
AB The ordering behavior of polymer nanocomposites composed of gold nanoparticles confined in the polystyrene ( PS) domains of PS based block copolymers was investigated. The results reveal that the self-assembly of nanoparticles in the PS domains improved the ordering of microdomains. This is attributed to the presence of nanoparticles that reduced the degree of segregation of the system, causing slow phase separation. This facilitates the packing of the cylindrical microdomains, leading to awell-ordered structure of the composite. When particles were incorporated into themajor domains of cylindrically ordered block copolymer, the connectivity of the domains allowed particles to move to the top of the film to gain additional entropy of the system. In contrast, when particles were organized in parallel cylinders in the block copolymer, they were confined in the cylinders which prevented them from diffusing in the depth direction. The aggregation of nanoparticles was amplified when the composite was annealed in air. We believe that the results from this study will enable more understanding of the effects of nanoparticles on the ordering of block copolymer/nanoparticle composite thin films and will provide a tool in the fabrication of composite thin films. (C) 2012 Society of Chemical Industry
C1 [Lo, Chieh-Tsung; Gao, Mong-Wei; Chou, Po-Wei] Natl Cheng Kung Univ, Dept Chem Engn, Tainan 701, Taiwan.
[Lee, Byeongdu] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
RP Lo, CT (reprint author), Natl Cheng Kung Univ, Dept Chem Engn, 1 Univ Rd, Tainan 701, Taiwan.
EM tsunglo@mail.ncku.edu.tw
OI Lee, Byeongdu/0000-0003-2514-8805
FU US Department of Energy, Office of Science, Office of Basic Energy
Sciences [DE-AC02-06CH11357]; National Science Council of the Republic
of China [NSC 98-2221-E-006-004-MY2]
FX This work benefited by the use of argonne photon source (APS) and
chemical technology division (CMT) funded by the US Department of
Energy, Office of Science, Office of Basic Energy Sciences, under
contract # DE-AC02-06CH11357. The authors also appreciate financial
support from the National Science Council of the Republic of China under
Grant No. NSC 98-2221-E-006-004-MY2.
NR 44
TC 3
Z9 3
U1 1
U2 58
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0959-8103
J9 POLYM INT
JI Polym. Int.
PD JAN
PY 2013
VL 62
IS 1
BP 99
EP 105
DI 10.1002/pi.4303
PG 7
WC Polymer Science
SC Polymer Science
GA 075QX
UT WOS:000313902700013
ER
PT J
AU Waters, KM
Stenoien, DL
Sowa, MB
von Neubeck, C
Chrisler, WB
Tan, RM
Sontag, RL
Weber, TJ
AF Waters, Katrina M.
Stenoien, David L.
Sowa, Marianne B.
von Neubeck, Claere
Chrisler, William B.
Tan, Ruimin
Sontag, Ryan L.
Weber, Thomas J.
TI Annexin A2 Modulates Radiation-Sensitive Transcriptional Programming and
Cell Fate
SO RADIATION RESEARCH
LA English
DT Article
ID NF-KAPPA-B; HUMAN SKIN KERATINOCYTES; DOSE IONIZING-RADIATION;
PROSTATE-CANCER CELLS; GENE-EXPRESSION; HUMAN FIBROBLASTS;
ALPHA-PARTICLE; TISSUE MODEL; STEM-CELL; PROTEIN
AB Waters, K. M., Stenoien, D. L., Sowa, M. B., von Neubeck, C. H., Chrisler, W. B., Tan, R., Sontag R. L. and Weber, T. J. Annexin A2 Modulates Radiation-Sensitive Transcriptional Programming and Cell Fate. Radiat. Res. 179, 53-61 (2013).
We previously established annexin A2 as a radioresponsive protein associated with anchorage independent growth in murine epidermal cells. In this study, we demonstrate annexin A2 nuclear translocation in human skin organotypic culture and murine epidermal cells after exposure to X radiation (10-200 cGy), supporting a conserved nuclear function for annexin A2. Whole genome expression profiling in the presence and absence of annexin A2 [shRNA] identified fundamentally altered transcriptional programming that changes the radioresponsive transcriptome. Bioinformatics predicted that silencing ArixA2 may enhance cell death responses to stress in association with reduced activation of pro-survival signals such as nuclear factor kappa B. This prediction was validated by demonstrating a significant increase in sensitivity toward tumor necrosis factor alpha-induced cell death in annexin A2 silenced cells, relative to vector controls, associated with reduced nuclear translocation of RelA (p65) following tumor necrosis factor alpha treatment. These observations implicate an annexin A2 niche in cell fate regulation such that AnxA2 protects cells from radiation-induced apoptosis to maintain cellular homeostasis at low-dose radiation. (C) 2013 by Radiation Research Society
C1 [Waters, Katrina M.; Stenoien, David L.; Sowa, Marianne B.; von Neubeck, Claere; Chrisler, William B.; Tan, Ruimin; Sontag, Ryan L.; Weber, Thomas J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Weber, TJ (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,J4-02, Richland, WA 99352 USA.
EM Thomas.Weber@pnnl.gov
FU Biological and Environmental Research Program (BER), U.S. Department of
Energy [DE-AC06-76RLO]; National Aeronautics and Space Administration
[NNX10AB06G]; U.S. Department of Energy [DE-AC05-76RL0 1830]
FX The authors thank Dr. William Morgan and Dr. Antone Brooks for their
critical review of the manuscript and helpful discussions. This work was
supported by the Biological and Environmental Research Program (BER),
U.S. Department of Energy [DE-AC06-76RLO] and the National Aeronautics
and Space Administration [NNX10AB06G]. This manuscript has been authored
by Battelle Memorial Institute, Pacific Northwest Division, under
Contract no. DE-AC05-76RL0 1830 with the U.S. Department of Energy.
NR 47
TC 11
Z9 11
U1 0
U2 4
PU RADIATION RESEARCH SOC
PI LAWRENCE
PA 810 E TENTH STREET, LAWRENCE, KS 66044 USA
SN 0033-7587
J9 RADIAT RES
JI Radiat. Res.
PD JAN
PY 2013
VL 179
IS 1
BP 53
EP 61
DI 10.1667/RR3056.1
PG 9
WC Biology; Biophysics; Radiology, Nuclear Medicine & Medical Imaging
SC Life Sciences & Biomedicine - Other Topics; Biophysics; Radiology,
Nuclear Medicine & Medical Imaging
GA 076AG
UT WOS:000313928300007
PM 23148505
ER
PT J
AU Dilmanian, FA
Jenkins, AL
Olschowka, JA
Zhong, Z
Park, JY
Desnoyers, NR
Sobotka, S
Fois, GR
Messina, CR
Morales, M
Hurley, SD
Trojanczyk, L
Ahmad, S
Shahrabi, N
Coyle, PK
Meek, AG
O'Banion, MK
AF Dilmanian, F. Avraham
Jenkins, Arthur L., III
Olschowka, John A.
Zhong, Zhong
Park, Jane Y.
Desnoyers, Nicolle R.
Sobotka, Stanislaw
Fois, Giovanna R.
Messina, Catherine R.
Morales, Marjorie
Hurley, Sean D.
Trojanczyk, LeeAnn
Ahmad, Saffa
Shahrabi, Neda
Coyle, Patricia K.
Meek, Allen G.
O'Banion, M. Kerry
TI X-Ray Microbeam Irradiation of the Contusion-Injured Rat Spinal Cord
Temporarily Improves Hind-Limb Function
SO RADIATION RESEARCH
LA English
DT Article
ID CENTRAL-NERVOUS-SYSTEM; RADIATION-THERAPY; MICROPLANAR BEAMS;
MOUSE-BRAIN; SYNCHROTRON-WIGGLER; LOCOMOTOR RECOVERY; TISSUE; CNS;
INFLAMMATION; EXPRESSION
AB Dilmanian, F. A., Jenkins, M, A. L., Olschowka, J., Zhong, Z., Park, J. Y., Desnoyers, N. R., Sobotka, S., Fois, G. R., Messina, C. R., Morales, M., Hurley, S. D., Trojanczyk, L., Ahmad, S., Shahrabi, N., Coyle, P. K., Meek, A. G. and O'Banion, M. K. X-Ray Microbeam Irradiation of the Contusion-Injured Rat Spinal Cord Temporarily Improves Hind-Limb Function. Radiat. Res. 179, 76-88 (2013).
Spinal cord injury is a devastating condition with no effective treatment. The physiological processes that impede recovery include potentially detrimental immune responses and the production of reactive astrocytes. Previous work suggested that radiation treatment might be beneficial in spinal cord injury, although the method carries risk of radiation-induced damage. To overcome this obstacle we used arrays of parallel, synchrotron-generated X-ray microbeams (230 mu m with 150 mu m gaps between them) to irradiate an established model of rat spinal cord contusion injury. This technique is known to have a remarkable sparing effect in tissue, including the central nervous system. Injury was induced in adult female Long-Evans rats at the level of the thoracic vertebrae T9-T10 using 25 mm rod drop on an NYU Impactor. Microbeam irradiation was given to groups of 6-8 rats each, at either Day 10 (50 or 60 Gy in-beam entrance doses) or Day 14 (50, 60 or 70 Gy). The control group was comprised of two subgroups: one studied three months before the irradiation experiment (n = 9) and one at the time of the irradiations (it = 7). Hind-limb function was blindly scored with the Basso, Beattie and Bresnahan (BBB) rating scale on a nearly weekly basis. The scores for the rats irradiated at Day 14 post-injury, when using t test with 7-day data-averaging time bins, showed statistically significant improvement at 28-42 days post-injury (P < 0.038). H&E staining, tissue volume measurements and immunohistochemistry at day similar to 110 post-injury did not reveal obvious differences between the irradiated and nonirradiated injured rats. The same microbeam irradiation of normal rats at 70 Gy in-beam entrance dose caused no behavioral deficits and no histological effects other than minor microglia activation at 110 days. Functional improvement in the 14-day irradiated group might be due to a reduction in populations of immune cells and/or reactive astrocytes, while the Day 10/Day 14 differences may indicate time-sensitive changes in these cells and their populations. With optimizations, including those of the irradiation time(s), microbeam pattern, dose, and perhaps concomitant treatments such as immunological intervention this method may ultimately reach clinical use. (C) 2013 by Radiation Research Society
C1 [Dilmanian, F. Avraham; Park, Jane Y.; Desnoyers, Nicolle R.; Fois, Giovanna R.; Morales, Marjorie; Ahmad, Saffa; Shahrabi, Neda] Brookhaven Natl Lab, Dept Med, Upton, NY 11973 USA.
[Zhong, Zhong] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA.
[Dilmanian, F. Avraham] SUNY Stony Brook, Dept Radiat Oncol, Hlth Sci Ctr, Stony Brook, NY 11794 USA.
[Dilmanian, F. Avraham; Coyle, Patricia K.] SUNY Stony Brook, Dept Neurol, Stony Brook, NY 11794 USA.
[Messina, Catherine R.] SUNY Stony Brook, Dept Prevent Med, Stony Brook, NY 11794 USA.
[Jenkins, Arthur L., III; Sobotka, Stanislaw] Mt Sinai Sch Med, Dept Neurosurg, New York, NY USA.
[Olschowka, John A.; Hurley, Sean D.; Trojanczyk, LeeAnn; O'Banion, M. Kerry] Univ Rochester, Dept Neurobiol & Anat, Rochester, NY USA.
[Sobotka, Stanislaw] Hackensack Univ, Med Ctr, Dept Res, Hackensack, NJ USA.
[Fois, Giovanna R.] Univ Cagliari, Dept Phys, I-09042 Sardinia, Italy.
RP Dilmanian, FA (reprint author), SUNY Stony Brook, Dept Radiat Oncol, Hlth Sci Ctr, Level 2, Stony Brook, NY 11794 USA.
EM avraham.dilmanian@stonybrook.edu
FU New York State Spinal Cord Injury Research Program, Stony Brook
Foundation; Stony Brook's School of Medicine and the Office of Vice
President for Research; Concerned Women of the Grove; U.S. Department of
Energy, Office of Science, and Office of Basic Energy Sciences
[DE-AC02-98CH10886]
FX We thank Usman As lam, Kerry Bonti, Tiffany Bowman, Kaitlin Burke,
Shravan Cheruku, Jessica Choi, Dean M. Connor, Jr., Faith Consiglio,
Michael Frahangian, Joseph Gatz, III, John Kalef-Ezra, Joel M. Levine,
Peggy L. Micca, Marta M. Nawrocky, Lynda Nwabuobi, Maryann Petry, Wojtek
Sobotka, Stella E. Tsirka, Stephan Warren, Johannes Wolff, and Tom
Zimmerman for assistance. Research was supported by grants from The New
York State Spinal Cord Injury Research Program, Stony Brook Foundation
(Allen G. Meek, P.I.), Stony Brook's School of Medicine and the Office
of Vice President for Research, and Concerned Women of the Grove. Use of
the NSLS, BNL was supported by the U.S. Department of Energy, Office of
Science, and Office of Basic Energy Sciences, under Contract No.
DE-AC02-98CH10886.
NR 40
TC 4
Z9 5
U1 0
U2 5
PU RADIATION RESEARCH SOC
PI LAWRENCE
PA 810 E TENTH STREET, LAWRENCE, KS 66044 USA
SN 0033-7587
J9 RADIAT RES
JI Radiat. Res.
PD JAN
PY 2013
VL 179
IS 1
BP 76
EP 88
DI 10.1667/RR2921.1
PG 13
WC Biology; Biophysics; Radiology, Nuclear Medicine & Medical Imaging
SC Life Sciences & Biomedicine - Other Topics; Biophysics; Radiology,
Nuclear Medicine & Medical Imaging
GA 076AG
UT WOS:000313928300010
PM 23216524
ER
PT J
AU Strydom, G
AF Strydom, Gerhard
TI Uncertainty and Sensitivity Analyses of a Pebble Bed HTGR Loss of
Cooling Event
SO SCIENCE AND TECHNOLOGY OF NUCLEAR INSTALLATIONS
LA English
DT Article
ID CODE
AB The Very High Temperature Reactor Methods Development group at the Idaho National Laboratory identified the need for a defensible and systematic uncertainty and sensitivity approach in 2009. This paper summarizes the results of an uncertainty and sensitivity quantification investigation performed with the SUSA code, utilizing the International Atomic Energy Agency CRP 5 Pebble Bed Modular Reactor benchmark and the INL code suite PEBBED-THERMIX. Eight model input parameters were selected for inclusion in this study, and after the input parameters variations and probability density functions were specified, a total of 800 steady state and depressurized loss of forced cooling (DLOFC) transient PEBBED-THERMIX calculations were performed. The six data sets were statistically analyzed to determine the 5% and 95% DLOFC peak fuel temperature tolerance intervals with 95% confidence levels. It was found that the uncertainties in the decay heat and graphite thermal conductivities were the most significant contributors to the propagated DLOFC peak fuel temperature uncertainty. No significant differences were observed between the results of Simple Random Sampling (SRS) or Latin Hypercube Sampling (LHS) data sets, and use of uniform or normal input parameter distributions also did not lead to any significant differences between these data sets.
C1 INL, Nucl Sci & Engn Div, Idaho Falls, ID 83415 USA.
RP Strydom, G (reprint author), INL, Nucl Sci & Engn Div, 2525 N Fremont Ave, Idaho Falls, ID 83415 USA.
EM gerhard.strydom@inl.gov
RI Strydom, Gerhard/B-4865-2017
OI Strydom, Gerhard/0000-0002-5712-8553
FU U.S. Department of Energy under DOE Idaho Operations Office
[DE-AC07-05ID14517]
FX This work is supported by the U.S. Department of Energy, Assistant
Secretary for the Office of Nuclear Energy, under DOE Idaho Operations
Office Contract DE-AC07-05ID14517.
NR 24
TC 0
Z9 0
U1 1
U2 4
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-6075
EI 1687-6083
J9 SCI TECHNOL NUCL INS
JI Sci. Technol. Nucl. Install.
PY 2013
AR 426356
DI 10.1155/2013/426356
PG 16
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 078VZ
UT WOS:000314129500001
ER
PT J
AU Russo, RE
Mao, XL
Gonzalez, JL
Yoo, J
AF Russo, Richard E.
Mao, Xianglei
Gonzalez, Jhanis L.
Yoo, Jong
TI Femtosecond Versus Nanosecond Laser Pulse Duration for Laser Ablation
Chemical Analysis
SO SPECTROSCOPY
LA English
DT Article
ID PLASMA-MASS SPECTROMETRY; INDUCED BREAKDOWN SPECTROSCOPY; ICP-MS
MEASUREMENTS; ENHANCED SENSITIVITY; SHOCK-WAVE; DYNAMICS; CARRIER; GLASS
AB Laser ablation for direct solid sample chemical analysis has advanced over the past 50 years with applications in many disciplines, including environmental, geological, medical, energy, security, and others. Although the choice of laser is still highly dependent on the application requirements, there are distinct fundamental effects attributed to the laser pulse duration that drive the ablation sampling process. An overview of nanosecond and femtosecond laser ablation is presented with respect to analysis based on the optically induced plasma at the sample surface (such as laser-induced breakdown spectroscopy or laser ablation molecular isotopic spectrometry) and transport of the ablated mass aerosol to an inductively coupled plasma.
C1 [Russo, Richard E.; Mao, Xianglei; Gonzalez, Jhanis L.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Russo, RE (reprint author), Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
FU Chemical Science Division, Office of Basic Energy Sciences; US
Department of Energy (DOE) at the Lawrence Berkeley National Laboratory
[DE-AC02-05CH11231]; DOE SBIR Program
FX The authors-would like to thank Dr. Tim Suen for the design of the
pulse-duration concept slides. R.E.R., X.L.M., and J.J.G. acknowledge
support from the Chemical Science Division, Office of Basic Energy
Sciences, and the Defense Nuclear Nonproliferation Research and
Development Office of the US Department of Energy (DOE) under contract
number DE-AC02-05CH11231 at the Lawrence Berkeley National Laboratory.
J.Y. acknowledges support from the DOE SBIR Program.
NR 59
TC 20
Z9 20
U1 3
U2 69
PU ADVANSTAR COMMUNICATIONS INC
PI DULUTH
PA 131 W 1ST STREET, DULUTH, MN 55802 USA
SN 0887-6703
J9 SPECTROSCOPY-US
JI Spectroscopy
PD JAN
PY 2013
VL 28
IS 1
BP 24
EP +
PG 11
WC Spectroscopy
SC Spectroscopy
GA 079AG
UT WOS:000314142000002
ER
PT J
AU Liedel, C
Pester, CW
Ruppel, M
Lewin, C
Pavan, MJ
Urban, VS
Shenhar, R
Bosecke, P
Boker, A
AF Liedel, Clemens
Pester, Christian W.
Ruppel, Markus
Lewin, Christian
Pavan, Mariela J.
Urban, Volker S.
Shenhar, Roy
Boesecke, Peter
Boeker, Alexander
TI Block Copolymer Nanocomposites in Electric Fields: Kinetics of Alignment
SO ACS MACRO LETTERS
LA English
DT Article
ID SYMMETRIC DIBLOCK COPOLYMERS; THIN-FILMS; POLYMER BLENDS; MICRODOMAIN
ORIENTATION; UNDULATION INSTABILITY; MICROSCOPIC MECHANISM; MICROPHASE
SEPARATION; DOMAIN ALIGNMENT; MAGNETIC-FIELDS; NANOPARTICLES
AB We investigate the kinetics of block copolymer/nanoparticle composite alignment in an electric field using in situ transmission small-angle X-ray scattering. As a model system, we employ a lamellae forming polystyrene-block-poly(2-vinyl pyridine) block copolymer with different contents of gold nanoparticles in thick films under solvent vapor annealing. While the alignment improves with increasing nanoparticle fraction, the kinetics slows down. This is explained by changes in the degree of phase separation and viscosity. Our findings provide extended insights into the basics of nanocomposite alignment.
C1 [Boeker, Alexander] Rhein Westfal TH Aachen, JARA FIT, D-52056 Aachen, Germany.
[Liedel, Clemens; Pester, Christian W.; Lewin, Christian; Boeker, Alexander] DWI RWTH Aachen eV, D-52056 Aachen, Germany.
[Ruppel, Markus] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Pavan, Mariela J.; Shenhar, Roy] Hebrew Univ Jerusalem, Inst Chem, IL-91904 Jerusalem, Israel.
[Pavan, Mariela J.; Shenhar, Roy] Hebrew Univ Jerusalem, Ctr Nanosci & Nanotechnol, IL-91904 Jerusalem, Israel.
[Urban, Volker S.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA.
[Boesecke, Peter] European Synchrotron Radiat Facil, F-38043 Grenoble, France.
RP Boker, A (reprint author), Rhein Westfal TH Aachen, JARA FIT, Forckenbeckstr 50, D-52056 Aachen, Germany.
EM boeker@dwi.rwth-aachen.de
RI Boker, Alexander/C-2055-2009; Shenhar, Roy/D-8160-2011; Urban,
Volker/N-5361-2015; Liedel, Clemens/A-6671-2016
OI Boker, Alexander/0000-0002-5760-6631; Shenhar, Roy/0000-0002-0631-1542;
Urban, Volker/0000-0002-7962-3408; Liedel, Clemens/0000-0002-2323-9431
FU ESRF; European Union; German Science Foundation (DFG) [BO 2475/5-1];
U.S. Department of Energy, Office of Science, Basic Energy Science,
Materials Science and Engineering Division
FX Our scattering experiments were performed on the ID2 beamline at the
European Synchrotron Radiation Facility (ESRF), Grenoble, France. We
thank Klaus Kreuels and Zhirong Fan for assistance, Theyencheri
Narayanan for affording additional beam time, and we are grateful to the
ESRF for financial support and provision of synchrotron beam time. C.L.,
C.W.P., M.J.P., RS., and A.B. thank the European Union and the German
Science Foundation (DFG, BO 2475/5-1) for financial support in the
framework of the ERA-NanoSci-E+ project MEMORY. M.R. and V.S.U. were
supported by the U.S. Department of Energy, Office of Science, Basic
Energy Science, Materials Science and Engineering Division.
NR 77
TC 17
Z9 17
U1 5
U2 81
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 JAN
PY 2013
VL 2
IS 1
BP 53
EP 58
DI 10.1021/mz3005132
PG 6
WC Polymer Science
SC Polymer Science
GA 071PF
UT WOS:000313606000014
ER
PT J
AU Singh, ARP
Nag, S
Chattopadhyay, S
Ren, Y
Tiley, J
Viswanathan, GB
Fraser, HL
Banerjee, R
AF Singh, A. R. P.
Nag, S.
Chattopadhyay, S.
Ren, Y.
Tiley, J.
Viswanathan, G. B.
Fraser, H. L.
Banerjee, R.
TI Mechanisms related to different generations of gamma ' precipitation
during continuous cooling of a nickel base superalloy
SO ACTA MATERIALIA
LA English
DT Article
DE Nickel base superalloy; Rene 88 DT; Generations, Nucleation; Spinodal
decomposition; Atom probe tomography; EFTEM
ID ATOM-PROBE TOMOGRAPHY; SIZE DISTRIBUTIONS; DECOMPOSITION; ALLOYS
AB This paper focuses on developing a mechanistic understanding of the process of multiple nucleation bursts leading to the formation of multiple generations (or populations) of gamma' precipitates with different size distributions, during the continuous cooling of a commercially used nickel base superalloy. This mechanistic understanding has been developed based on a number of critical experimental results: direct observation of the multiple nucleation bursts during in situ X-ray diffraction studies in the synchrotron, characterization of the size distributions associated with the different populations of gamma' precipitates by coupling multiple imaging techniques at the appropriate length scale and detailed compositional analysis of the gamma' precipitates as well as the gamma matrix using atom probe tomography. These analyses reveal that while local compositional equilibrium appears to have been achieved near the gamma'/gamma interface for the first generation of precipitates, a non-equilibrium long range diffusion profile in the gamma matrix is retained during the process of continuous cooling, which is largely responsible for the subsequent nucleation bursts at larger undercooling (or lower temperatures), leading to second and third generations of precipitates. Additionally, since these subsequent generations of precipitates are formed at larger undercoolings, they are typically finer in size scale, exhibit far-from equilibrium compositions and also have very diffuse gamma'/gamma interfaces, indicating a non-classical precipitation mechanism associated with their formation. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Singh, A. R. P.; Nag, S.; Banerjee, R.] Univ N Texas, Ctr Adv Res & Technol, Denton, TX 76203 USA.
[Singh, A. R. P.; Nag, S.; Banerjee, R.] Univ N Texas, Dept Mat Sci & Engn, Denton, TX 76203 USA.
[Chattopadhyay, S.] Argonne Natl Lab, Adv Photon Source, MRCAT, CSRRI IIT, Argonne, IL 60439 USA.
[Chattopadhyay, S.] IIT, Dept Phys, Chicago, IL 60616 USA.
[Tiley, J.; Viswanathan, G. B.] USAF, Res Lab, Mat & Mfg Directorate, Dayton, OH USA.
[Fraser, H. L.] Ohio State Univ, Ctr Accelerated Maturat Mat, Columbus, OH 43210 USA.
[Fraser, H. L.] Ohio State Univ, Dept Mat Sci & Engn, Columbus, OH 43210 USA.
[Ren, Y.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA.
RP Banerjee, R (reprint author), Univ N Texas, Ctr Adv Res & Technol, Denton, TX 76203 USA.
EM rajarshi.banerjee@unt.edu
FU US Air Force Research Laboratory (AFRL ISES) [FA8650-08-C-5226]; US
Department of Energy, Office of Science, and Office of Basic Energy
Science [DE-AC02-06CH11357]
FX The authors would like to acknowledge the US Air Force Research
Laboratory (AFRL ISES contract FA8650-08-C-5226) for providing financial
support for this study. In addition, the authors also gratefully
acknowledge the Center for Advanced Research and Technology (CART) at
the University of North Texas and the Center for the Accelerated
Maturation of Materials (CAMM) at the Ohio State University for access
to the experimental facilities used for this study. The use of the
Advanced Photon Source was supported by the US Department of Energy,
Office of Science, and Office of Basic Energy Science under Contract No.
DE-AC02-06CH11357.
NR 28
TC 22
Z9 22
U1 5
U2 61
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6454
EI 1873-2453
J9 ACTA MATER
JI Acta Mater.
PD JAN
PY 2013
VL 61
IS 1
BP 280
EP 293
DI 10.1016/j.actamat.2012.09.058
PG 14
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 071OP
UT WOS:000313604400026
ER
PT J
AU Qu, DD
Liss, KD
Sun, YJ
Reid, M
Almer, JD
Yan, K
Wang, YB
Liao, XZ
Shen, J
AF Qu, D. D.
Liss, K. -D.
Sun, Y. J.
Reid, M.
Almer, J. D.
Yan, K.
Wang, Y. B.
Liao, X. Z.
Shen, J.
TI Structural origins for the high plasticity of a Zr-Cu-Ni-Al bulk
metallic glass
SO ACTA MATERIALIA
LA English
DT Article
DE Bulk metallic glass; Plasticity; In situ high-energy X-ray diffraction;
Structural anisotropy
ID AMORPHOUS SOLIDS; SHEAR BANDS; DEFORMATION; ANISOTROPY; ALLOYS;
COMPOSITES; TRANSITION; MECHANISM
AB The structural origins for the high plasticity of a Zr53Cu18.7Ni12Al16.3 (at.%) bulk metallic glass are explored. Under plastic flow conditions, in situ synchrotron high-energy X-ray diffraction reveals that the atomic strain saturates to the closest packing in the longitudinal direction of the applied load while atoms yield in the transverse plane. Scanning electron microscopy investigation reveals that global plasticity benefits from abundant shear band multiplication and interactions. Atomic level flows are seen to accompany profuse shear bands. The plasticity enhancement of this metallic glass benefits from such atomic level flows. Atomic level flow facilitates the activation of shear transformation zones that further self-assemble to promote shear band multiplication. On the other hand, it also mitigates the shear band propagation that prevents catastrophic shear band extension. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Qu, D. D.; Shen, J.] Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China.
[Liss, K. -D.; Yan, K.] Australian Nucl Sci & Technol Org, Lucas Heights, NSW 2234, Australia.
[Sun, Y. J.] Tianjin Polytech Univ, Sch Sci, Dept Phys, Tianjin 300387, Peoples R China.
[Reid, M.; Yan, K.] Univ Wollongong, Fac Engn, Wollongong, NSW 2522, Australia.
[Almer, J. D.] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
[Wang, Y. B.; Liao, X. Z.] Univ Sydney, Sch Aerosp Mech & Mechatron Engn, Sydney, NSW 2006, Australia.
RP Shen, J (reprint author), Harbin Inst Technol, Sch Mat Sci & Engn, Harbin 150001, Peoples R China.
EM junshen@hit.edu.cn
RI Liao, Xiaozhou/B-3168-2009; Wang, Yanbo/B-3175-2009; Liss,
Klaus-Dieter/E-8548-2011; Qu, Dongdong/G-4521-2011
OI Liao, Xiaozhou/0000-0001-8565-1758; Liss,
Klaus-Dieter/0000-0003-4323-0343;
FU National Natural Science Foundation of China [51025415]; Australian
Research Council; Commonwealth of Australia under the National
Collaborative Research Infrastructure Strategy
FX The X-ray diffraction was enabled through the ANSTO Senior Research
Fellowship Program. The synchrotron beam time at APS was granted and
travel supported through the Australian Synchrotron Research Program,
funded by the Commonwealth of Australia under the National Collaborative
Research Infrastructure Strategy. This work is supported by the National
Natural Science Foundation of China under the Grant No. 51025415, and
the Australian Research Council. We acknowledge W. Zheng and X.S. Wei
for the sample preparation.
NR 48
TC 12
Z9 12
U1 3
U2 107
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6454
J9 ACTA MATER
JI Acta Mater.
PD JAN
PY 2013
VL 61
IS 1
BP 321
EP 330
DI 10.1016/j.actamat.2012.09.062
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 071OP
UT WOS:000313604400029
ER
PT J
AU Yang, ZQ
Chisholm, MF
Duscher, G
Ma, XL
Pennycook, SJ
AF Yang, Zhiqing
Chisholm, Matthew F.
Duscher, Gerd
Ma, Xiuliang
Pennycook, Stephen J.
TI Direct observation of dislocation dissociation and Suzuki segregation in
a Mg-Zn-Y alloy by aberration-corrected scanning transmission electron
microscopy
SO ACTA MATERIALIA
LA English
DT Article
DE Dislocation; Stacking fault; Suzuki segregation; Strength; Mg alloy
ID STACKING-FAULT ENERGIES; MAGNESIUM; DEFORMATION; 1ST-PRINCIPLES;
TEMPERATURE; SUPERALLOY; STRENGTH; METALS; PHASE
AB Crystal defects in a plastically deformed Mg-Zn-Y alloy have been studied on the atomic scale using aberration-corrected scanning transmission electron microscopy, providing important structural data for understanding the material's deformation behavior and strengthening mechanisms. Atomic scale structures of deformation stacking faults resulting from dissociation of different types of dislocations have been characterized experimentally, and modeled. Suzuki segregation of Zn and Y along stacking faults formed through dislocation dissociation during plastic deformation at 300 degrees C is confirmed experimentally on the atomic level. The stacking fault energy of the Mg-Zn-Y alloy is evaluated to be in the range of 4.0-10.3 mJ m(-2). The newly formed nanometer-wide stacking faults with their Zn/Y segregation in Mg grains play an important role in the superior strength of this alloy at elevated temperatures. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Yang, Zhiqing; Ma, Xiuliang] Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
[Yang, Zhiqing; Chisholm, Matthew F.; Duscher, Gerd; Pennycook, Stephen J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Yang, Zhiqing; Duscher, Gerd; Pennycook, Stephen J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
RP Yang, ZQ (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
EM yangzq34@yahoo.com
RI Yang, Zhiqing/E-5188-2011; Duscher, Gerd/G-1730-2014
OI Yang, Zhiqing/0000-0003-2017-6583; Duscher, Gerd/0000-0002-2039-548X
FU US Department of Energy, Office of Basic Energy Sciences, Materials
Sciences and Engineering Division; NSFC [51171189]; MoST of China
[2009BC623705]; NSF of Liaoning Province; Scientific User Facilities
Division, Office of Basic Energy Sciences, US Department of Energy
FX ZQY, MFC and SJP are supported by the US Department of Energy, Office of
Basic Energy Sciences, Materials Sciences and Engineering Division. ZQY
thanks the NSFC (51171189), the MoST of China (2009BC623705) and the NSF
of Liaoning Province for support. Instrument access was provided by Oak
Ridge National Laboratory's ShaRE User Facility, which is sponsored by
the Scientific User Facilities Division, Office of Basic Energy
Sciences, US Department of Energy.
NR 33
TC 34
Z9 35
U1 5
U2 93
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6454
J9 ACTA MATER
JI Acta Mater.
PD JAN
PY 2013
VL 61
IS 1
BP 350
EP 359
DI 10.1016/j.actamat.2012.09.067
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 071OP
UT WOS:000313604400032
ER
PT J
AU Miles, PC
Li, B
Li, ZS
Alden, M
AF Miles, Paul C.
Li, Bo
Li, Zhongshan
Alden, Marcus
TI Atmospheric Pressure Acetylene Detection by UV Photo-Fragmentation and
Induced C-2 Emission
SO APPLIED SPECTROSCOPY
LA English
DT Article
DE Ultraviolet Photo-fragmentation; Acetylene detection; C-2 Swan band;
Fluorescence
ID VIBRATION-ROTATION CONSTANTS; X BAND SYSTEM; WAVELENGTH BANDS;
PREDISSOCIATION; DISSOCIATION; SPECTROSCOPY; FLAMES; STATE; C2H2
AB Detection of C2H2 via UV photo-fragmentation, followed by monitoring the C(2)d(3)Pi(g)-a(3)Pi(u) fluorescence, is explored at atmospheric pressure and at temperatures of 295 K, 600 K, and 800 K, for excitation wavelengths 210 to 240 am using a broadband laser source (similar to 3 cm(-1) fwhm). At the lower temperature, C-2 emissions correlate closely with C2H2 (A) over tilde <- X absorption bands, and the excitation spectra suggest a higher-transition probability for the v(4)'' = 2 and 3 states than for the v(4)'' = 0 and 1 states. As temperature increases, the excitation spectra exhibit a higher nonresonant background.
C1 [Miles, Paul C.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
[Li, Bo; Li, Zhongshan; Alden, Marcus] Lund Univ, Div Combust Phys, S-22100 Lund, Sweden.
RP Li, ZS (reprint author), Lund Univ, Div Combust Phys, POB 118, S-22100 Lund, Sweden.
EM zhongshan.li@forbrf.lth.se
RI Li, Bo/M-2187-2015;
OI Li, Bo/0000-0002-4436-926X; Li, Zhongshan/0000-0002-0447-2748
FU CECOST through the Energy Agency; CECOST through Foundation for
Strategic Research, SSF; ERC; United States Department of Energy's
National Nuclear Security Administration [DE-AC04-94AL85000]
FX This work was performed at the Department of Combustion Physics at Lund
University and at the Combustion Research Facility of Sandia National
Laboratories. The authors gratefully acknowledge Scania AB for financial
support for this work; Joakim Bood and David Osborn for helpful
technical discussions; and Oivind Andersson and Bengt Johansson of the
Lund University Department of Energy Sciences for facilitating this
collaboration. The Lund University authors acknowledge CECOST (through
the Energy Agency and the Foundation for Strategic Research, SSF) and
ERC (through the Advanced Grant 'DALDECS') for financial support. Sandia
is a multi-program laboratory operated by Sandia Corporation, a Lockheed
Martin Company, for the United States Department of Energy's National
Nuclear Security Administration under contract DE-AC04-94AL85000.
NR 14
TC 3
Z9 3
U1 1
U2 10
PU SOC APPLIED SPECTROSCOPY
PI FREDERICK
PA 5320 SPECTRUM DRIVE SUITE C, FREDERICK, MD 21703 USA
SN 0003-7028
J9 APPL SPECTROSC
JI Appl. Spectrosc.
PD JAN
PY 2013
VL 67
IS 1
BP 66
EP 72
DI 10.1366/12-06731
PG 7
WC Instruments & Instrumentation; Spectroscopy
SC Instruments & Instrumentation; Spectroscopy
GA 071ON
UT WOS:000313604200009
PM 23317673
ER
PT J
AU Zhang, W
Howell, L
Almgren, A
Burrows, A
Dolence, J
Bell, J
AF Zhang, W.
Howell, L.
Almgren, A.
Burrows, A.
Dolence, J.
Bell, J.
TI CASTRO: A NEW COMPRESSIBLE ASTROPHYSICAL SOLVER. III. MULTIGROUP
RADIATION HYDRODYNAMICS
SO ASTROPHYSICAL JOURNAL SUPPLEMENT SERIES
LA English
DT Article
DE diffusion; hydrodynamics; methods: numerical; radiative transfer
ID CORE-COLLAPSE SUPERNOVAE; HYPERBOLIC CONSERVATION-LAWS; SPECTRAL
NEUTRINO TRANSPORT; EQUATION-OF-STATE; CIRCLE-DOT STAR; EFFICIENT
IMPLEMENTATION; EDDINGTON FACTORS; NUMERICAL-METHOD; NUCLEAR-MATTER;
DIFFUSION
AB We present a formulation for multigroup radiation hydrodynamics that is correct to order O(v/c) using the comoving-frame approach and the flux-limited diffusion approximation. We describe a numerical algorithm for solving the system, implemented in the compressible astrophysics code, CASTRO. CASTRO uses a Eulerian grid with block-structured adaptive mesh refinement based on a nested hierarchy of logically rectangular variable-sized grids with simultaneous refinement in both space and time. In our multigroup radiation solver, the system is split into three parts: one part that couples the radiation and fluid in a hyperbolic subsystem, another part that advects the radiation in frequency space, and a parabolic part that evolves radiation diffusion and source-sink terms. The hyperbolic subsystem and the frequency space advection are solved explicitly with high-order Godunov schemes, whereas the parabolic part is solved implicitly with a first-order backward Euler method. Our multigroup radiation solver works for both neutrino and photon radiation.
C1 [Zhang, W.; Almgren, A.; Bell, J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Berkeley, CA 94720 USA.
[Howell, L.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94550 USA.
[Burrows, A.; Dolence, J.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA.
RP Zhang, W (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Berkeley, CA 94720 USA.
OI Dolence, Joshua/0000-0003-4353-8751
FU Office of High Energy Physics; Office of Advanced Scientific Computing
Research of the U.S. Department of Energy [DE-AC02-05CH11231]; SciDAC
program of the U.S. Department of Energy [DE-AC52-07NA27344]; SciDAC
program of DOE [DE-FG02-08ER41544]; NSF [ND201387]; NSF PetaApps program
from Louisiana State University [OCI-0905046, 44592]; Office of Science
of the U.S. Department of Energy [DE-AC02-05CH11231]
FX The work at LBNL was supported by the Office of High Energy Physics and
the Office of Advanced Scientific Computing Research of the U.S.
Department of Energy under contract No. DE-AC02-05CH11231. The work
performed at LLNL was supported by the SciDAC program of the U.S.
Department of Energy under the auspices of contract No.
DE-AC52-07NA27344. Adam Burrows was supported by the SciDAC program of
DOE under grant number DE-FG02-08ER41544, the NSF under subaward No.
ND201387 to the Joint Institute for Nuclear Astrophysics, and the NSF
PetaApps program, under award OCI-0905046 via a subaward No. 44592 from
Louisiana State University to Princeton University. This research used
resources of the National Energy Research Scientific Computing Center,
which is supported by the Office of Science of the U.S. Department of
Energy under contract No. DE-AC02-05CH11231. The authors would like to
thank S. E. Woosley for many useful comments on the manuscript.
NR 68
TC 18
Z9 18
U1 0
U2 9
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0067-0049
J9 ASTROPHYS J SUPPL S
JI Astrophys. J. Suppl. Ser.
PD JAN
PY 2013
VL 204
IS 1
AR UNSP 7
DI 10.1088/0067-0049/204/1/7
PG 27
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 070NN
UT WOS:000313515500007
ER
PT J
AU Yokelson, RJ
Burling, IR
Gilman, JB
Warneke, C
Stockwell, CE
de Gouw, J
Akagi, SK
Urbanski, SP
Veres, P
Roberts, JM
Kuster, WC
Reardon, J
Griffith, DWT
Johnson, TJ
Hosseini, S
Miller, JW
Cocker, DR
Jung, H
Weise, DR
AF Yokelson, R. J.
Burling, I. R.
Gilman, J. B.
Warneke, C.
Stockwell, C. E.
de Gouw, J.
Akagi, S. K.
Urbanski, S. P.
Veres, P.
Roberts, J. M.
Kuster, W. C.
Reardon, J.
Griffith, D. W. T.
Johnson, T. J.
Hosseini, S.
Miller, J. W.
Cocker, D. R., III
Jung, H.
Weise, D. R.
TI Coupling field and laboratory measurements to estimate the emission
factors of identified and unidentified trace gases for prescribed fires
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID BIOMASS-BURNING EMISSIONS; TRANSFORM INFRARED-SPECTROSCOPY; VOLATILE
ORGANIC-COMPOUNDS; GROUND-BASED MEASUREMENTS; UNITED-STATES; PARTICLE
EMISSIONS; TROPICAL FOREST; SOUTH-AFRICA; ATMOSPHERIC CHEMISTRY;
MASS-SPECTROMETRY
AB An extensive program of experiments focused on biomass burning emissions began with a laboratory phase in which vegetative fuels commonly consumed in prescribed fires were collected in the southeastern and southwestern US and burned in a series of 71 fires at the US Forest Service Fire Sciences Laboratory in Missoula, Montana. The particulate matter (PM2.5) emissions were measured by gravimetric filter sampling with subsequent analysis for elemental carbon (EC), organic carbon (OC), and 38 elements. The trace gas emissions were measured by an open-path Fourier transform infrared (OP-FTIR) spectrometer, proton-transfer-reaction mass spectrometry (PTRMS), proton-transfer ion-trap mass spectrometry (PIT-MS), negative-ion proton-transfer chemical-ionization mass spectrometry (NI-PT-CIMS), and gas chromatography with MS detection (GC-MS). 204 trace gas species (mostly non-methane organic compounds (NMOC)) were identified and quantified with the above instruments. Many of the 182 species quantified by the GC-MS have rarely, if ever, been measured in smoke before. An additional 153 significant peaks in the unit mass resolution mass spectra were quantified, but either could not be identified or most of the signal at that molecular mass was unaccounted for by identifiable species.
In a second, "field" phase of this program, airborne and ground-based measurements were made of the emissions from prescribed fires that were mostly located in the same land management units where the fuels for the lab fires were collected. A broad variety, but smaller number of species (21 trace gas species and PM2.5) was measured on 14 fires in chaparral and oak savanna in the southwestern US, as well as pine forest understory in the southeastern US and Sierra Nevada mountains of California. The field measurements of emission factors (EF) are useful both for modeling and to examine the representativeness of our lab fire EF. The lab EF/field EF ratio for the pine understory fuels was not statistically different from one, on average. However, our lab EF for "smoldering compounds" emitted from the semiarid shrubland fuels should likely be increased by a factor of similar to 2.7 to better represent field fires. Based on the lab/field comparison, we present emission factors for 357 pyrogenic species (including unidentified species) for 4 broad fuel types: pine understory, semiarid shrublands, coniferous canopy, and organic soil.
To our knowledge this is the most comprehensive measurement of biomass burning emissions to date and it should enable improved representation of smoke composition in atmospheric models. The results support a recent estimate of global NMOC emissions from biomass burning that is much higher than widely used estimates and they provide important insights into the nature of smoke. 31-72% of the mass of gas-phase NMOC species was attributed to species that we could not identify. These unidentified species are not represented in most models, but some provision should be made for the fact that they will react in the atmosphere. In addition, the total mass of gas-phase NMOC divided by the mass of co-emitted PM2.5 averaged about three (range similar to 2.0-8.7). About 35-64% of the NMOC were likely semivolatile or of intermediate volatility. Thus, the gas-phase NMOC represent a large reservoir of potential precursors for secondary formation of ozone and organic aerosol. For the single lab fire in organic soil about 28% of the emitted carbon was present as gas-phase NMOC and similar to 72% of the mass of these NMOC was unidentified, highlighting the need to learn more about the emissions from smoldering organic soils. The mass ratio of total NMOC to "NOx as NO" ranged from 11 to 267, indicating that NOx-limited O-3 production would be common in evolving biomass burning plumes. The fuel consumption per unit area was 7.0 +/- 2.3 Mg ha(-1) and 7.7 +/- 3.7 Mg ha(-1) for pine-understory and semiarid shrubland prescribed fires, respectively.
C1 [Yokelson, R. J.; Burling, I. R.; Stockwell, C. E.; Akagi, S. K.] Univ Montana, Dept Chem, Missoula, MT 59812 USA.
[Gilman, J. B.; Warneke, C.; de Gouw, J.; Roberts, J. M.; Kuster, W. C.] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA.
[Gilman, J. B.; Warneke, C.; de Gouw, J.; Roberts, J. M.; Kuster, W. C.] Natl Ocean & Atmospher Adm, Div Chem Sci, Earth Syst Res Lab, Boulder, CO 80305 USA.
[Urbanski, S. P.] US Forest Serv, USDA, Rocky Mt Res Stn, Fire Sci Lab, Missoula, MT 59808 USA.
[Veres, P.] Max Planck Inst Chem, Dept Atmospher Chem, D-55128 Mainz, Germany.
[Griffith, D. W. T.] Univ Wollongong, Sch Chem, Wollongong, NSW 2522, Australia.
[Johnson, T. J.] Pacific NW Natl Lab, Richland, WA 99354 USA.
[Jung, H.] Univ Calif Riverside, Dept Mech Engn, Riverside, CA 92521 USA.
[Cocker, D. R., III; Jung, H.] Univ Calif Riverside, Coll Engn, Ctr Environm Res & Technol CE CERT, Riverside, CA 92521 USA.
[Cocker, D. R., III] Univ Calif Riverside, Dept Chem & Environm Engn, Riverside, CA 92521 USA.
[Weise, D. R.] US Forest Serv, USDA, Pacific SW Res Stn, Forest Fire Lab, Riverside, CA USA.
RP Yokelson, RJ (reprint author), Univ Montana, Dept Chem, Missoula, MT 59812 USA.
EM bob.yokelson@umontana.edu
RI Veres, Patrick/E-7441-2010; Warneke, Carsten/E-7174-2010; Roberts,
James/A-1082-2009; Kuster, William/E-7421-2010; Gilman,
Jessica/E-7751-2010; Yokelson, Robert/C-9971-2011; Cocker,
David/F-4442-2010; de Gouw, Joost/A-9675-2008; Manager, CSD
Publications/B-2789-2015;
OI Veres, Patrick/0000-0001-7539-353X; Roberts, James/0000-0002-8485-8172;
Kuster, William/0000-0002-8788-8588; Gilman,
Jessica/0000-0002-7899-9948; Yokelson, Robert/0000-0002-8415-6808;
Cocker, David/0000-0002-0586-0769; de Gouw, Joost/0000-0002-0385-1826;
Jung, Heejung/0000-0003-0366-7284
FU Strategic Environmental Research and Development Program (SERDP)
[RC-1648, RC-1649]; National Science Foundation (NSF) [ATM 1542457];
CIRES Innovative Research Program; NOAA; NSF [ATM 0513055, ATM 0936321];
Joint Fire Science Program [08-1-6-09]
FX This work was supported by the Strategic Environmental Research and
Development Program (SERDP) projects RC-1648 and RC-1649 and
administered partly through Forest Service Research Joint Venture
Agreement 08JV11272166039, and we thank the sponsors for their support.
J. Gilman, W. Kuster, P. Veres, J. M. Roberts, C. Warneke, and J. de
Gouw were supported in part by National Science Foundation (NSF) Grant
No. ATM 1542457, the CIRES Innovative Research Program, and NOAA's
Health of the Atmosphere and Climate Goals Programs. We appreciate the
efforts of Joey Chong, Bonni Corcoran, Amy Olson, Violet Holley, Signe
Leirfallom, Anna Lahde, Jehn Rawling, Greg Cohen, and Emily Lincoln to
sample/harvest the wildland fuels and/or assemble the laboratory fuel
beds for this study. Adaptation of the USFS Twin Otter for research
flights was supported primarily by NSF Grant No. ATM 0513055. R. Y., S.
A., and multiple instruments aboard the Twin Otter were also supported
by NSF Grant No. ATM 0936321. Shawn Urbanski was supported partially by
Joint Fire Science Program grant 08-1-6-09. Special thanks to our pilots
Scott Miller and Aaron Knobloch and Twin Otter mechanic Kevin Bailey.
The cooperation of Dan Ardoin and personnel at Vandenberg AFB, Jeff
Minetti and personnel at Ft. Hunter-Liggett, Andrew Leiendecker and
personnel at Ft. Huachuca, John Maitland and personnel at Fort Jackson,
and Danny Becker, Susan Cohen, and Wayne Gray at Camp Lejeune is greatly
appreciated. We greatly appreciate other collaborators and support on
the ground including: Gary Curcio (North Carolina Division of Forest
Resources), Phillip Inman and Miller Casion (NC county rangers), Andrew
Robillard (San Luis Jet Center), Jason McCarty (SBCFD), Brendan Ripley
(VCFD), Angie Carl (The Nature Conservancy), and additional fuels
characterization assistance from Gloria Burke, Ania Wrona, and Jesse
Lozano.
NR 97
TC 76
Z9 76
U1 4
U2 159
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1680-7316
EI 1680-7324
J9 ATMOS CHEM PHYS
JI Atmos. Chem. Phys.
PY 2013
VL 13
IS 1
BP 89
EP 116
DI 10.5194/acp-13-89-2013
PG 28
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA 070NA
UT WOS:000313513700007
ER
PT J
AU Burrows, SM
Hoose, C
Poschl, U
Lawrence, MG
AF Burrows, S. M.
Hoose, C.
Poeschl, U.
Lawrence, M. G.
TI Ice nuclei in marine air: biogenic particles or dust?
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID SEA-SURFACE MICROLAYER; ORGANIC AEROSOL-PARTICLES; SUBMODEL SYSTEM
MESSY; CENTRAL ARCTIC-OCEAN; FORMING NUCLEI; TECHNICAL NOTE; SPRAY
AEROSOL; OXALIC-ACID; BACTERIAL ENRICHMENT; BIOLOGICAL PARTICLES
AB Ice nuclei impact clouds, but their sources and distribution in the atmosphere are still not well known. Particularly little attention has been paid to IN sources in marine environments, although evidence from field studies suggests that IN populations in remote marine regions may be dominated by primary biogenic particles associated with sea spray. In this exploratory model study, we aim to bring attention to this long-neglected topic and identify promising target regions for future field campaigns. We assess the likely global distribution of marine biogenic ice nuclei using a combination of historical observations, satellite data and model output. By comparing simulated marine biogenic immersion IN distributions and dust immersion IN distributions, we predict strong regional differences in the importance of marine biogenic IN relative to dust IN. Our analysis suggests that marine biogenic IN are most likely to play a dominant role in determining IN concentrations in near-surface-air over the Southern Ocean, so future field campaigns aimed at investigating marine biogenic IN should target that region. Climate-related changes in the abundance and emission of biogenic marine IN could affect marine cloud properties, thereby introducing previously unconsidered feedbacks that influence the hydrological cycle and the Earth's energy balance. Furthermore, marine biogenic IN may be an important aspect to consider in proposals for marine cloud brightening by artificial sea spray production.
C1 [Burrows, S. M.; Poeschl, U.; Lawrence, M. G.] Max Planck Inst Chem, D-55128 Mainz, Germany.
[Hoose, C.] Karlsruhe Inst Technol, Inst Meteorol & Climate Res Atmospher Aerosol Res, D-76021 Karlsruhe, Germany.
RP Burrows, SM (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM susannah.burrows@pnnl.gov
RI Burrows, Susannah/A-7429-2011; Hoose, Corinna/A-4295-2009; Poschl,
Ulrich/A-6263-2010
OI Burrows, Susannah/0000-0002-0745-7252; Hoose,
Corinna/0000-0003-2827-5789; Poschl, Ulrich/0000-0003-1412-3557
FU Max Planck Graduate Center; Johannes Gutenberg-Universitat Mainz;
European Commission under PEGASOS [265148]; President's Initiative and
Networking Fund of the Helmholtz Association; DOE Office of Science
Biological and Environmental Research Program under their Earth System
Modeling Program; DOE [DE-AC06-76RLO 1830]
FX We wish to thank the EMAC development team, particularly Patrick Jockel,
Holger Tost and Astrid Kerkweg, for their support in the use of the
model and in trouble-shooting, Michael Schulz and coworkers for
preparing and providing us with access to the AEROCOM median model data,
Jean-Francois Lamarque and colleagues for preparing and making
publically available the IPCC AR5 anthropogenic emissions dataset
including ship emissions, and Elisabetta Vignati for providing original
raw data for Fig. 2b. We would like to thank Gerhild Feyerherd for her
support in preparing Fig. 1; Tasnim Pooya helped assemble the data for
Fig. A1. We would like to thank Jos Lelieveld and Andy Heymsfield, and
two anonymous reviewers for their comments on earlier versions of this
manuscript, and Gabor Vali and an anonymous referee for comments on the
ACPD manuscript version. Hailong Wang suggested the possiblity of
implications for marine cloud brightening schemes. Susannah Burrows'
work was supported in part by the Max Planck Graduate Center with
Johannes Gutenberg-Universitat Mainz, and hosted by the International
Max Planck Research School for Atmospheric Chemistry and Physics.
Susannah Burrows and Ulrich Poschl acknowledge support by the European
Commission under the project PEGASOS (grant no. 265148). Corinna Hoose
acknowledges support by the President's Initiative and Networking Fund
of the Helmholtz Association. This work was partially funded by the the
DOE Office of Science Biological and Environmental Research Program
under their Earth System Modeling Program. The Pacific Northwest
National Laboratory is operated for DOE by Battelle Memorial Institute
under contract DE-AC06-76RLO 1830.
NR 146
TC 51
Z9 52
U1 5
U2 107
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1680-7316
EI 1680-7324
J9 ATMOS CHEM PHYS
JI Atmos. Chem. Phys.
PY 2013
VL 13
IS 1
BP 245
EP 267
DI 10.5194/acp-13-245-2013
PG 23
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA 070NA
UT WOS:000313513700016
ER
PT J
AU Villa, A
Veith, GM
Ferri, D
Weidenkaff, A
Perry, KA
Campisi, S
Prati, L
AF Villa, Alberto
Veith, Gabriel M.
Ferri, Davide
Weidenkaff, Anke
Perry, Kelly A.
Campisi, Sebastiano
Prati, Laura
TI NiO as a peculiar support for metal nanoparticles in polyols oxidation
SO CATALYSIS SCIENCE & TECHNOLOGY
LA English
DT Article
ID LIQUID-PHASE OXIDATION; MODIFIED TIO2 SUPPORT; SELECTIVE OXIDATION; GOLD
CATALYSTS; SOL-GEL; CARBON-MONOXIDE; ALCOHOLS; GLYCEROL; AU;
HYDROGENATION
AB The peculiar influence of a NiO support was studied by preparing gold catalysts supported on NiO1-x-TiO2 (x) mixed oxides. PVA protected Au nanoparticles showed high activity when supported on NiO for the selective oxidation of glycerol and ethane-1,2-diol. A detailed characterization of the resulting Au catalysts revealed a preferential deposition of the metal nanoparticles on the NiO phase. However, the activity of Au on NiO1-x-TiO2 (x) decreased with respect to pure NiO and the selectivity evolved with changes in the support.
C1 [Villa, Alberto; Campisi, Sebastiano] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy.
[Veith, Gabriel M.; Perry, Kelly A.; Prati, Laura] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
[Ferri, Davide; Weidenkaff, Anke] Empa Lab Solid State Chem & Catalysis, CH-8600 Dubendorf, Switzerland.
RP Villa, A (reprint author), Univ Milan, Dipartimento Chim, Via Golgi 19, I-20133 Milan, Italy.
EM Laura.Prati@unimi.it
RI Villa, Alberto/H-7355-2013; Campisi, Sebastiano/N-9722-2013; Weidenkaff,
Anke/B-7808-2014; Prati, Laura/Q-3970-2016;
OI Villa, Alberto/0000-0001-8656-6256; Weidenkaff,
Anke/0000-0002-7021-1765; Prati, Laura/0000-0002-8227-9505; Ferri,
Davide/0000-0002-9354-5231
FU Oak Ridge National Laboratory; Scientific User Facilities Division,
Office of Basic Energy Sciences, U.S. Department of Energy; Fondazione
Cariplo; Empa
FX A portion of this research was sponsored by the Laboratory Directed
Research and Development Program of Oak Ridge National Laboratory,
managed by UT-Battelle, LLC, for the U.S. Department of Energy (GMV,
KAP) and was performed at Oak Ridge National Laboratory's SHaRE User
Facility (TEM), which is sponsored by the Scientific User Facilities
Division, Office of Basic Energy Sciences, U.S. Department of Energy.
Fondazione Cariplo and Empa are also gratefully acknowledged for
financial support. Dr S. Yoon and O. Brunko are thanked for XRD and XRF
measurements, respectively.
NR 34
TC 21
Z9 22
U1 0
U2 50
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2044-4753
EI 2044-4761
J9 CATAL SCI TECHNOL
JI Catal. Sci. Technol.
PY 2013
VL 3
IS 2
BP 394
EP 399
DI 10.1039/c2cy20370g
PG 6
WC Chemistry, Physical
SC Chemistry
GA 070MW
UT WOS:000313513000014
ER
PT J
AU Hasty, P
Sharp, ZD
Curiel, TJ
Campisi, J
AF Hasty, Paul
Sharp, Zelton Dave
Curiel, Tyler J.
Campisi, Judith
TI mTORC1 and p53 Clash of the gods?
SO CELL CYCLE
LA English
DT Article
DE mTORC1; p53; cellular senescence; cancer; aging
ID GENETICALLY HETEROGENEOUS MICE; MAMMALIAN LIFE-SPAN; DNA-DAMAGE
RESPONSE; PROTEIN S6 KINASE; CELL-CYCLE ARREST; TUMOR SUPPRESSION;
FARNESYLTRANSFERASE INHIBITOR; EMBRYONIC LETHALITY; MDM2-DEFICIENT MICE;
IN-VITRO
AB A balance must be struck between cell growth and stress responses to ensure that cells proliferate without accumulating damaged DNA. This balance means that optimal cell proliferation requires the integration of pro-growth and stress-response pathways. mTOR (mechanistic target of rapamycin) is a pleiotropic kinase found in complex 1 (mTORC1). The mTORC1 pathway governs a response to mitogenic signals with high energy levels to promote protein synthesis and cell growth. In contrast, the p53 DNA damage response pathway is the arbiter of cell proliferation, restraining mTORC1 under conditions of genotoxic stress. Recent studies suggest a complicated integration of these pathways to ensure successful cell growth and proliferation without compromising genome maintenance. Deciphering this integration could be key to understanding the potential clinical usefulness of mTORC1 inhibitors like rapamycin. Here we discuss how these p53-mTORC1 interactions might play a role in the suppression of cancer and perhaps the development of cellular senescence and organismal aging.
C1 [Hasty, Paul; Sharp, Zelton Dave] Univ Texas Hlth Sci Ctr San Antonio, Dept Mol Med, San Antonio, TX 78229 USA.
[Hasty, Paul; Sharp, Zelton Dave] Univ Texas Hlth Sci Ctr San Antonio, Inst Biotechnol, San Antonio, TX 78229 USA.
[Curiel, Tyler J.] Univ Texas Hlth Sci Ctr San Antonio, Dept Med, San Antonio, TX 78229 USA.
[Hasty, Paul; Sharp, Zelton Dave; Curiel, Tyler J.] Univ Texas Hlth Sci Ctr San Antonio, Canc Therapy & Res Ctr, San Antonio, TX 78229 USA.
[Campisi, Judith] Buck Inst Res Aging, Novato, CA USA.
[Campisi, Judith] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Hasty, P (reprint author), Univ Texas Hlth Sci Ctr San Antonio, Dept Mol Med, San Antonio, TX 78229 USA.
EM hastye@uthscsa.edu
NR 66
TC 18
Z9 22
U1 0
U2 9
PU LANDES BIOSCIENCE
PI AUSTIN
PA 1806 RIO GRANDE ST, AUSTIN, TX 78702 USA
SN 1538-4101
J9 CELL CYCLE
JI Cell Cycle
PD JAN 1
PY 2013
VL 12
IS 1
BP 20
EP 25
DI 10.4161/cc.22912
PG 6
WC Cell Biology
SC Cell Biology
GA 069DF
UT WOS:000313414700012
PM 23255104
ER
PT J
AU Young, NJ
Hay, BP
AF Young, Neil J.
Hay, Benjamin P.
TI Structural design principles for self-assembled coordination polygons
and polyhedra
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID DE-NOVO DESIGN; HOST-GUEST INTERACTIONS; COMPUTER-AIDED-DESIGN;
SUPRAMOLECULAR CHEMISTRY; CRYSTAL-STRUCTURES; RATIONAL DESIGN;
BUILDING-BLOCKS; METALLOSUPRAMOLECULAR CHEMISTRY; MOLECULAR RECOGNITION;
CHELATE COMPLEXES
AB Strategies for the design of ligands that combine with metal ions to form high-symmetry coordination assemblies are reviewed. Evaluation of crystal structure evidence reveals that prior design approaches, based on the concept of complementary bonding vector angles, fail to predict the majority of known examples. After explaining the reasons for this failure, it is shown how an alternative approach, de novo structure-based design, provides a practical method that predicts a much wider range of component shapes encoded to direct the formation of such assemblies.
C1 [Young, Neil J.; Hay, Benjamin P.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Hay, BP (reprint author), Oak Ridge Natl Lab, Div Chem Sci, POB 2008, Oak Ridge, TN 37831 USA.
EM haybp@ornl.gov
FU Oak Ridge National Laboratory by the Division of Chemical Sciences,
Geosciences, and Biosciences, Office Basic Energy Sciences, U.S.
Department of Energy
FX Research was sponsored at Oak Ridge National Laboratory by the Division
of Chemical Sciences, Geosciences, and Biosciences, Office Basic Energy
Sciences, U.S. Department of Energy. B.P.H. is indebted to Prof. K. N.
Raymond (UC-Berkeley) for an introduction to high-symmetry coordination
assemblies and asking the question whether it is possible to use de novo
structure-based methods to design them.
NR 133
TC 78
Z9 78
U1 4
U2 73
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
J9 CHEM COMMUN
JI Chem. Commun.
PY 2013
VL 49
IS 14
BP 1354
EP 1379
DI 10.1039/c2cc37776d
PG 26
WC Chemistry, Multidisciplinary
SC Chemistry
GA 074II
UT WOS:000313805700001
PM 23254364
ER
PT J
AU Grossman, J
Livshits, B
Bace, R
Neville-Neil, G
AF Grossman, Jeremiah
Livshits, Ben
Bace, Rebecca
Neville-Neil, George
TI Browser Security: Appearances Can Be Deceiving
SO COMMUNICATIONS OF THE ACM
LA English
DT Editorial Material
C1 [Livshits, Ben] Univ Washington, Seattle, WA 98195 USA.
[Bace, Rebecca] Univ S Alabama, Ctr Forens Informat Technol & Secur, Mobile, AL 36688 USA.
[Bace, Rebecca] Los Alamos Natl Lab, Comp Informat & Commun Div, Los Alamos, NM 87545 USA.
NR 0
TC 0
Z9 0
U1 1
U2 3
PU ASSOC COMPUTING MACHINERY
PI NEW YORK
PA 2 PENN PLAZA, STE 701, NEW YORK, NY 10121-0701 USA
SN 0001-0782
J9 COMMUN ACM
JI Commun. ACM
PD JAN
PY 2013
VL 56
IS 1
BP 60
EP 67
DI 10.1145/2398356.2398372
PG 8
WC Computer Science, Hardware & Architecture; Computer Science, Software
Engineering; Computer Science, Theory & Methods
SC Computer Science
GA 062SJ
UT WOS:000312941900026
ER
PT J
AU Carver, J
Heaton, D
Hochstein, L
Bartlett, R
AF Carver, Jeffrey
Heaton, Dustin
Hochstein, Lorin
Bartlett, Roscoe
TI SELF-PERCEPTIONS ABOUT SOFTWARE ENGINEERING: A SURVEY OF SCIENTISTS AND
ENGINEERS
SO COMPUTING IN SCIENCE & ENGINEERING
LA English
DT Article
ID CODE
AB Scientists and engineers devote considerable effort to developing large, complex codes to solve important problems. However, while they often develop useful code, many scientists and engineers are frequently unaware of how various software engineering practices can help them write better code. This article presents the results of a survey on this topic.
C1 [Carver, Jeffrey] Univ Alabama, Dept Comp Sci, Tuscaloosa, AL 35487 USA.
[Bartlett, Roscoe] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Carver, J (reprint author), Univ Alabama, Dept Comp Sci, Tuscaloosa, AL 35487 USA.
EM carver@cs.ua.edu; dwheaton@crimson.ua.edu; lorin@nimbisservices.com;
bartlettra@ornl.gov
NR 10
TC 3
Z9 3
U1 2
U2 8
PU IEEE COMPUTER SOC
PI LOS ALAMITOS
PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA
SN 1521-9615
J9 COMPUT SCI ENG
JI Comput. Sci. Eng.
PD JAN-FEB
PY 2013
VL 15
IS 1
BP 7
EP 11
PG 5
WC Computer Science, Interdisciplinary Applications
SC Computer Science
GA 070VI
UT WOS:000313540700002
ER
PT J
AU Santos, E
Poco, J
Wei, YX
Liu, SS
Cook, B
Williams, DN
Silva, CT
AF Santos, Emanuele
Poco, Jorge
Wei, Yaxing
Liu, Shishi
Cook, Bob
Williams, Dean N.
Silva, Claudio T.
TI UV-CDAT: ANALYZING CLIMATE DATASETS FROM A USER'S PERSPECTIVE
SO COMPUTING IN SCIENCE & ENGINEERING
LA English
DT Article
AB The Ultra-scale Visualization Climate Data Analysis Tools (UV-CDAT) is a new tool for analyzing and visualizing climate data. Here we provide some pointers, background information, and examples to show how the system works.
C1 [Santos, Emanuele] Univ Fed Ceara, Fortaleza, Ceara, Brazil.
[Poco, Jorge; Silva, Claudio T.] NYU, Polytech Inst, New York, NY 10003 USA.
[Wei, Yaxing; Liu, Shishi; Cook, Bob] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN USA.
[Williams, Dean N.] Lawrence Livermore Natl Lab, Climate Analyt Informat & Mgmt Syst Div, Livermore, CA USA.
RP Santos, E (reprint author), Univ Fed Ceara, Fortaleza, Ceara, Brazil.
EM emanuele@lia.ufc.br; jpocom@nyu.edu; weiy@ornl.gov; lius2@ornl.gov;
cookrb@ornl.gov; williams13@llnl.gov; csilva@nyu.edu
RI Wei, Yaxing/K-1507-2013;
OI Wei, Yaxing/0000-0001-6924-0078; Poco, Jorge/0000-0001-9096-6287
FU US Department of Energy (DOE) Office of Biological and Environmental
Research (BER); National Science Foundation [0830944]; NASA [09-TE09-07,
09-TE09-26]
FX This project has been funded by the US Department of Energy (DOE) Office
of Biological and Environmental Research (BER). Additional support was
provided by the National Science Foundation (cooperative ageement
0830944 for DataONE) and NASA (projects 09-TE09-07 and 09-TE09-26). This
is a large project involving many institutions, including the Lawrence
Livermore National Laboratory, Lawrence Berkeley National Laboratory,
Los Alamos, Oak Ridge National Laboratory, Kitware, the Polytechnic
Institute of New York University, Scientific Computing and Imaging
Institute of Utah, and NASA.
NR 6
TC 6
Z9 6
U1 0
U2 11
PU IEEE COMPUTER SOC
PI LOS ALAMITOS
PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA
SN 1521-9615
J9 COMPUT SCI ENG
JI Comput. Sci. Eng.
PD JAN-FEB
PY 2013
VL 15
IS 1
BP 94
EP 103
PG 10
WC Computer Science, Interdisciplinary Applications
SC Computer Science
GA 070VI
UT WOS:000313540700013
ER
PT J
AU Hosemann, P
Dickerson, R
Dickerson, P
Li, N
Maloy, SA
AF Hosemann, P.
Dickerson, R.
Dickerson, P.
Li, N.
Maloy, S. A.
TI Transmission electron microscopy (TEM) on oxide layers formed on D9
stainless steel in lead bismuth eutectic (LBE)
SO CORROSION SCIENCE
LA English
DT Article
DE Stainless steel; STEM; TEM; Oxidation; High temperature corrosion;
Liquid metal corrosion
ID ELEVATED-TEMPERATURES; OXIDATION MECHANISM; FE-9CR-1MO STEEL; CORROSION;
ALLOY; NICKEL; OXYGEN; SYSTEMS; DESIGN; SPINEL
AB Fast reactors and targets in spallation neutron sources are considering lead bismuth eutectic (LBE) as a coolant. However, LBE is a rather corrosive medium for most steels and container materials. This electron microscopy study was performed to evaluate the corrosion and oxidation behavior of the Austenitic steel D9 in a flowing LBE environment. What was believed in the past to be simply a double oxide layer, is revealed here to be a more complicated structure. It was found that at least three layers can be identified while the innermost oxide layer consists of two nanostructured phases. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Hosemann, P.] Univ Calif Berkeley, Dept Nucl Engn, Berkeley, CA 94720 USA.
[Dickerson, R.; Dickerson, P.; Li, N.; Maloy, S. A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Hosemann, P (reprint author), Univ Calif Berkeley, Dept Nucl Engn, 4169 Etcheverry Hall, Berkeley, CA 94720 USA.
EM peterh@berkeley.edu
RI Dickerson, Robert/C-9237-2013; Lujan Center, LANL/G-4896-2012; Maloy,
Stuart/A-8672-2009;
OI Maloy, Stuart/0000-0001-8037-1319; Hosemann, Peter/0000-0003-2281-2213
FU AFC RD DOE program; NRC faculty development grant [38-09-948]
FX The Authors want to thank the IPPE institute in Obninsk Russia for
providing the corrosion samples, The AFC R&D DOE program for funding as
well as the NRC faculty development grant 38-09-948. Especially we want
to thank Thomas M. Devine from the University of California Berkeley and
Alan Bolind from the Japan Atomic Energy Agency for fruitful discussion
as well as Erich Stergar from SCK-CEN for editorial suggestions.
NR 47
TC 13
Z9 13
U1 2
U2 35
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0010-938X
J9 CORROS SCI
JI Corrosion Sci.
PD JAN
PY 2013
VL 66
BP 196
EP 202
DI 10.1016/j.corsci.2012.09.019
PG 7
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 068RL
UT WOS:000313383800023
ER
PT J
AU Keum, JK
Xiao, K
Ivanov, IN
Hong, KL
Browning, JF
Smith, GS
Shao, M
Littrell, KC
Rondinone, AJ
Payzant, EA
Chen, JH
Hensley, DK
AF Keum, Jong K.
Xiao, Kai
Ivanov, Ilia N.
Hong, Kunlun
Browning, James F.
Smith, Gregory S.
Shao, Ming
Littrell, Kenneth C.
Rondinone, Adam J.
Payzant, E. Andrew
Chen, Jihua
Hensley, Dale K.
TI Solvent quality-induced nucleation and growth of parallelepiped nanorods
in dilute poly(3-hexylthiophene) (P3HT) solution and the impact on the
crystalline morphology of solution-cast thin film
SO CRYSTENGCOMM
LA English
DT Article
ID TO-COIL TRANSITION; CONJUGATED POLYMER; SCATTERING; GLOBULE; CHAIN;
MODEL
AB Understanding the chain conformation of conjugated polymers in casting solutions and its impact on the crystalline morphology of solution-cast thin films is crucial for many electronic applications. Using small-angle neutron scattering, we show that well-dissolved poly(3-hexyl thiophene) (P3HT) chains in good solvent (chloroform) form long rectangular parallelepipeds (RPs) via nucleation and growth processes upon increasing the volume fraction of poor solvent (hexane) above a certain critical point. The growth of the RPs is due to the p-p stacking of the P3HT main backbone occurring along the long axis of the RPs. P3HT solutions prepared with different poor solvent volume fractions were drop-cast onto Si-wafers to prepare thin films, which were examined using 2D grazing-incidence X-ray scattering and 1D X-ray diffraction. The results indicate that the RPs grown in solution preferentially orient on the substrate with their two longer axes parallel to the surface after solvent evaporation, and give rise to much improved crystallinity and crystal orientation compared to the disordered chains.
C1 [Keum, Jong K.; Browning, James F.; Smith, Gregory S.; Littrell, Kenneth C.; Payzant, E. Andrew] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA.
[Xiao, Kai; Ivanov, Ilia N.; Hong, Kunlun; Shao, Ming; Rondinone, Adam J.; Payzant, E. Andrew; Chen, Jihua; Hensley, Dale K.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Keum, JK (reprint author), Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA.
EM keumjk@ornl.gov; browningjf@ornl.gov
RI Smith, Gregory/D-1659-2016; Keum, Jong/N-4412-2015; Hong,
Kunlun/E-9787-2015; Payzant, Edward/B-5449-2009; Xiao, Kai/A-7133-2012;
Littrell, Kenneth/D-2106-2013; Chen, Jihua/F-1417-2011; ivanov,
ilia/D-3402-2015; Rondinone, Adam/F-6489-2013; Hensley, Dale/A-6282-2016
OI Smith, Gregory/0000-0001-5659-1805; Keum, Jong/0000-0002-5529-1373;
Hong, Kunlun/0000-0002-2852-5111; Payzant, Edward/0000-0002-3447-2060;
Browning, James/0000-0001-8379-259X; Xiao, Kai/0000-0002-0402-8276;
Littrell, Kenneth/0000-0003-2308-8618; Chen, Jihua/0000-0001-6879-5936;
ivanov, ilia/0000-0002-6726-2502; Rondinone, Adam/0000-0003-0020-4612;
Hensley, Dale/0000-0001-8763-7765
FU Office of Basic Energy Sciences, U. S. Department of Energy
FX This research was conducted at the high flux isotope reactor (HFIR) and
the Center for Nanophase Materials Sciences (CNMS), which are sponsored
at Oak Ridge National Laboratory (ORNL) by the Office of Basic Energy
Sciences, U. S. Department of Energy. SANS measurements were performed
on the general purpose (GP)-SANS (CG-2) beamline at HFIR, ORNL.
NR 28
TC 18
Z9 18
U1 4
U2 85
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1466-8033
J9 CRYSTENGCOMM
JI Crystengcomm
PY 2013
VL 15
IS 6
BP 1114
EP 1124
DI 10.1039/c2ce26666k
PG 11
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA 070SU
UT WOS:000313532100012
ER
PT J
AU Harvey, OR
Qafoku, NP
Cantrell, KJ
Lee, G
Amonette, JE
Brown, CF
AF Harvey, Omar R.
Qafoku, Nikolla P.
Cantrell, Kirk J.
Lee, Giehyeon
Amonette, James E.
Brown, Christopher F.
TI Geochemical Implications of Gas Leakage associated with Geologic CO2
Storage-A Qualitative Review
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Review
ID CARBON-DIOXIDE SEQUESTRATION; NATURAL ANALOG SITE; MICROBIAL COMMUNITY;
ARTIFICIAL GROUNDWATER; PRECIPITATION KINETICS; ARSENATE ADSORPTION;
MINERAL CARBONATION; SEDIMENTARY BASINS; ROCK INTERACTIONS; SATURATION
STATE
AB Gas leakage from deep storage reservoirs is a major risk factor associated with geologic carbon sequestration (GCS). A systematic understanding of how such leakage would impact the geochemistry of potable aquifers and the vadose zone is crucial to the maintenance of environmental quality and the widespread acceptance of GCS. This paper reviews the current literature and discusses current knowledge gaps on how elevated CO2 levels could influence geochemical processes (e.g., adsorption/desorption and dissolution/precipitation) in potable aquifers and the vadose zone. The review revealed that despite an increase in research and evidence for both beneficial and deleterious consequences of CO2 migration into potable aquifers and the vaclose zone, significant knowledge gaps still exist Primary among these knowledge gaps is the role/influence of pertinent geochemical factors such as redox condition, CO2 influx rate, gas stream composition, microbial activity, and mineralogy in CO2-induced reactions. Although these factors by no means represent an exhaustive list of knowledge gaps we believe that addressing them is pivotal in advancing current scientific knowledge on how leakage from GCS may impact the environment, improving predictions of CO2-induced geochemical changes in the subsurface, and facilitating science-based decision- and policy-making on risk associated with geologic carbon sequestration.
C1 [Harvey, Omar R.; Qafoku, Nikolla P.; Cantrell, Kirk J.; Brown, Christopher F.] Pacific NW Natl Lab, Geosci Grp, Richland, WA 99354 USA.
[Harvey, Omar R.] Univ So Mississippi, Dept Geog & Geol, Hattiesburg, MS 39406 USA.
[Lee, Giehyeon] Yonsei Univ, Dept Earth Syst Sci, Seoul 120749, South Korea.
RP Harvey, OR (reprint author), Pacific NW Natl Lab, Geosci Grp, 902 Battelle Blvd,K6-81, Richland, WA 99354 USA.
EM omar.harvey@usm.edu
FU National Risk Assessment Partnership (NRAP) through the U.S. DOE Office
of Fossil Energy's Division of Crosscutting Research [DE-AC05-76RL01830]
FX Funding for this research was provided by the National Risk Assessment
Partnership (NRAP) through the U.S. DOE Office of Fossil Energy's
Division of Crosscutting Research under contract DE-AC05-76RL01830. We
are grateful to Drs. Hongbo Shao (PNNL), Wooyong Um (PNNL), Susan
Carroll (LLNL), and Nic Spycher (LBNL) who reviewed an earlier version
of the manuscript and provided valuable comments and suggestions.
Comments and suggestions from the Associate Editor and anonymous
reviewers also improved this manuscript.
NR 131
TC 43
Z9 43
U1 4
U2 121
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 23
EP 36
DI 10.1021/es3029457
PG 14
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300004
PM 23092162
ER
PT J
AU Burant, A
Lowry, GV
Karamalidis, AK
AF Burant, Aniela
Lowry, Gregory V.
Karamalidis, Athanasios K.
TI Partitioning Behavior of Organic Contaminants in Carbon Storage
Environments: A Critical Review
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Review
ID VAPOR-LIQUID-EQUILIBRIA; ENHANCED OIL-RECOVERY; POLYCYCLIC
AROMATIC-HYDROCARBONS; SUPERCRITICAL-FLUID EXTRACTION; PENG-ROBINSON
EQUATION; ACID-WATER MIXTURES; PHASE-EQUILIBRIA; BINARY-MIXTURES;
HYDROXYBENZOIC ACID; TERNARY-SYSTEMS
AB Carbon capture and storage is a promising strategy for mitigating the CO2 contribution to global climate change. The large scale implementation of the technology mandates better understanding of the risks associated with CO2 injection into geologic formations and the subsequent interactions with groundwater resources. The injected supercritical CO2 (sc-CO2) is a nonpolar solvent that can potentially mobilize organic compounds that exist at residual saturation in the formation. Here, we review the partitioning behavior of selected organic compounds typically found in depleted oil reservoirs in the residual oil-brine-sc-CO2 system under carbon storage conditions. The solubility of pure phase organic compounds in sc-CO2, and partitioning of organic compounds between water and sc-CO2 follow trends predicted based on thermodynamics. Compounds with high volatility and low aqueous solubility have the highest potential to partition to sc-CO2. The partitioning of low volatility compounds to sc-CO2 can be enhanced by cosolvency due to the presence of higher volatility compounds in the sc-CO2. The effect of temperature, pressure, salinity, pH, and dissolution of water molecules into sc-CO2 on the partitioning behavior of organic compounds in the residual oil-brine-sc-CO2 system is discussed. Data gaps and research needs for models to predict the partitioning of organic compounds in brines and from complex mixtures of oils are presented. Models need to be able to better incorporate the effect of salinity and cosolvency, which will require more experimental data from key classes of organic compounds.
C1 [Burant, Aniela; Lowry, Gregory V.; Karamalidis, Athanasios K.] Reg Univ Alliance NETL RUA, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
[Burant, Aniela; Lowry, Gregory V.; Karamalidis, Athanasios K.] Carnegie Mellon Univ, Dept Civil & Environm Engn, Pittsburgh, PA 15213 USA.
RP Karamalidis, AK (reprint author), Reg Univ Alliance NETL RUA, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
EM akaramal@andrew.cmu.edu
FU RES [DE-FE0004000]; Jared and Maureen Cohon Graduate Fellowship in Civil
and Environmental Engineering; Department of Energy, National Energy
Technology Laboratory, an agency of the United States Government; URS
Energy & Construction, Inc.
FX As part of the National Energy Technology Laboratory's Regional
University Alliance (NETL-RUA), a collaborative initiative of the NETL,
this technical effort was performed under the RES contract DE-FE0004000.
We thank Dr. J. Alexandra Hakala of National Energy Technology
Laboratory for providing a thorough and constructive review. We also
thank the Jared and Maureen Cohon Graduate Fellowship in Civil and
Environmental Engineering for support. This project was funded by the
Department of Energy, National Energy Technology Laboratory, an agency
of the United States Government, through a support contract with URS
Energy & Construction, Inc. Neither the United States Government nor any
agency thereof, nor any of their employees, nor URS Energy &
Construction, Inc., nor any of their employees, makes any warranty,
expressed or implied, or assumes any legal liability or responsibility
for the accuracy, completeness, or usefulness of any information,
apparatus, product, or process disclosed, or represents that its use
would not infringe privately owned rights. Reference herein to any
specific commercial product, process, or service by trade name,
trademark, manufacturer, or otherwise, does not necessarily constitute
or imply its endorsement, recommendation, or favoring by the United
States Government or any agency thereof. The views and opinions of
authors expressed herein do not necessarily state or reflect those of
the United States Government or any agency thereof.
NR 129
TC 19
Z9 20
U1 4
U2 99
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 37
EP 54
DI 10.1021/es304262p
PG 18
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300005
PM 23211055
ER
PT J
AU Shao, HB
Thompson, CJ
Qafoku, O
Cantrell, KJ
AF Shao, Hongbo
Thompson, Christopher J.
Qafoku, Odeta
Cantrell, Kirk J.
TI In Situ Spectrophotometric Determination of pH under Geologic CO2
Sequestration Conditions: Method Development and Application
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID DEEP SALINE AQUIFERS; HYDROFLUORIC-ACID; PHENOL RED; PRESSURE; WATER;
EQUILIBRIUM; SPECTRA
AB CO2 injection into deep geologic formations for long-term storage will cause a decrease in aqueous pH due to CO2 dissolution into reservoir water/brine. Current studies seeking to assess chemical changes under geological CO2 sequestration (GCS) conditions rely largely on thermodynamic modeling due to the lack of reliable experimental methods. In this work, a spectrophotometric method utilizing bromophenol blue to measure pH in laboratory experiments under GCS-relevant conditions was developed. The method was tested in simulated reservoir fluids (CO2-NaCl-H2O) at different temperatures, pressures, and ionic strengths, and the results were compared with those from other experimental studies and geochemical models. Measured pH values were generally in agreement with the models, but inconsistencies were present between the models. In situ pH measurements for a basalt rock-CO2-brine system were conducted under GCS conditions. The pH increased to 3.52 during a 10-day period due to rock dissolution, compared to pH 2.95 for the CO2-brine system without rock. The calculated pH values from geochemical models were 0.22-0.25 units higher than the measured values (assuming all iron in the system was in the form of Fe2+). This work demonstrates the use of in situ spectrophotometry for pH measurement under GCS-relevant conditions.
C1 [Shao, Hongbo; Thompson, Christopher J.; Qafoku, Odeta; Cantrell, Kirk J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Cantrell, KJ (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM kirk.cantrell@pnnl.gov
RI Shao, Hongbo/N-4169-2013
FU National Risk Assessment Partnership (NRAP) in the U.S. DOE Office of
Fossil Energy's Carbon Sequestration Program
FX Funding for this research was provided by the National Risk Assessment
Partnership (NRAP) in the U.S. DOE Office of Fossil Energy's Carbon
Sequestration Program. We thank Dr. Dedong Li and Dr. Kenneth Carroll
for assisting with model calculations.
NR 35
TC 4
Z9 4
U1 1
U2 28
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 63
EP 70
DI 10.1021/es3016793
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300007
PM 22708540
ER
PT J
AU Steele-MacInnis, M
Capobianco, RM
Dilmore, R
Goodman, A
Guthrie, G
Rimstidt, JD
Bodnar, RJ
AF Steele-MacInnis, Matthew
Capobianco, Ryan M.
Dilmore, Robert
Goodman, Angela
Guthrie, George
Rimstidt, J. Donald
Bodnar, Robert J.
TI Volumetrics of CO2 Storage in Deep Saline Formations
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID CARBON-DIOXIDE; 100 MPA; 647 K; CO2-H2O; SEQUESTRATION; SYSTEM;
CAPACITY; AQUIFERS; SOLUBILITIES; 0-DEGREES-C
AB Concern about the role of greenhouse gases in global climate change has generated interest in sequestering CO2 from fossil-fuel combustion in deep saline formations. Pore space in these formations is initially filled with brine, and space to accommodate injected CO2 must be generated by displacing brine, and to a lesser extent by compression of brine and rock. The formation volume required to store a given mass of CO2 depends on the storage mechanism. We compare the equilibrium volumetric requirements of three end-member processes: CO2 stored as a supercritical fluid (structural or stratigraphic trapping); CO2 dissolved in pre-existing brine (solubility trapping); and CO2 solubility enhanced by dissolution of calcite. For typical storage conditions, storing CO2 by solubility trapping reduces the volume required to store the same amount of CO2 by structural or stratigraphic trapping by about 50%. Accessibility of CO2 to brine determines which storage mechanism (structural/stratigraphic versus solubility) dominates at a given time, which is a critical factor in evaluating CO2 volumetric requirements and long-term storage security.
C1 [Capobianco, Ryan M.; Rimstidt, J. Donald; Bodnar, Robert J.] Reg Univ Alliance NETL RUA, Natl Energy Technol Lab, Pittsburgh, PA USA.
[Steele-MacInnis, Matthew; Capobianco, Ryan M.; Rimstidt, J. Donald; Bodnar, Robert J.] Virginia Tech, Dept Geosci, Blacksburg, VA 24061 USA.
[Dilmore, Robert; Goodman, Angela; Guthrie, George] US DOE, Natl Energy Technol Lab NETL, Pittsburgh, PA 15236 USA.
RP Steele-MacInnis, M (reprint author), Virginia Tech, Dept Geosci, Blacksburg, VA 24061 USA.
EM mjmaci@vt.edu
RI Rimstidt, James/N-8910-2013
FU National Energy Technology Laboratory [DE-FE-0004000]; Institute for
Critical Technology and Applied Science (ICTAS) at Virginia Tech
FX We thank Alexandra Hakala for valuable discussions and three anonymous
reviewers for their insightful and helpful comments on an earlier
version of this manuscript. We also thank David Dzombak and Daniel
Giammar for their editorial advice. This research effort was partially
performed in support of the National Energy Technology Laboratory under
Contract DE-FE-0004000. Steele-MacInnis was funded by the Institute for
Critical Technology and Applied Science (ICTAS) at Virginia Tech.
NR 34
TC 9
Z9 9
U1 1
U2 35
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 79
EP 86
DI 10.1021/es301598t
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300009
PM 22916959
ER
PT J
AU Criscenti, LJ
Cygan, RT
AF Criscenti, Louise J.
Cygan, Randall T.
TI Molecular Simulations of Carbon Dioxide and Water: Cation Solvation
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID CO2 SEQUESTRATION; HIGH TEMPERATURES; COMPUTER-SIMULATIONS; DYNAMICS
SIMULATION; AQUEOUS-SOLUTION; CALCIUM-ION; FORCE-FIELD; METAL-IONS;
MODEL; SOLUBILITY
AB Proposed carbon dioxide sequestration scenarios in sedimentary reservoirs require investigation into the interactions between supercritical carbon dioxide, brines, and the mineral phases found in the basin and overlying caprock. Molecular simulations can help to understand the partitioning of metal cations between aqueous solutions and supercritical carbon dioxide where limited experimental data exist. In this effort, we used classical molecular dynamics simulations to compare the solvation of alkali and alkaline-earth metal cations in water and liquid CO2 at 300 K by combining a flexible simple point charge model for water and an accurate flexible force field for CO2. Solvation energies for these cations are larger in water than in carbon dioxide, suggesting that they will partition preferentially into water. In both aqueous and CO2 solutions, the solvation energies decrease with cation size and increase with cation charge. However, changes in solvation energy with ionic radii are smaller in CO2 than in water suggesting that the partitioning of cations into CO2 will increase with ion size. Simulations of the interface between aqueous solution and supercritical CO2 support this suggestion in that some large cations (e.g., Cs+ and K+) partition into the CO2 phase, often with a partial solvation sphere of water molecules.
C1 [Criscenti, Louise J.; Cygan, Randall T.] Sandia Natl Labs, Dept Geochem, Albuquerque, NM 87185 USA.
RP Criscenti, LJ (reprint author), Sandia Natl Labs, Dept Geochem, POB 5800,MS 0754, Albuquerque, NM 87185 USA.
EM ljcrisc@sandia.gov
FU Center for Frontiers of Subsurface Energy Security, an Energy Frontier
Research Center; U.S. Department of Energy, Office of Science, Office of
Basic Energy Sciences [DE-SC-0001114]; U.S. Department of Energy's
National Nuclear Security Administration [DE-AC04-94AL85000]
FX This work was funded in part by the Center for Frontiers of Subsurface
Energy Security, an Energy Frontier Research Center funded by the U.S.
Department of Energy, Office of Science, Office of Basic Energy Sciences
under Award DE-SC-0001114. Sandia National Laboratories is a
multiprogram laboratory 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 42
TC 16
Z9 17
U1 5
U2 88
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 87
EP 94
DI 10.1021/es301608c
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300010
PM 22779448
ER
PT J
AU Fernandez-Martinez, A
Hu, YD
Lee, B
Jun, YS
Waychunas, GA
AF Fernandez-Martinez, Alejandro
Hu, Yandi
Lee, Byeongdu
Jun, Young-Shin
Waychunas, Glenn A.
TI In Situ Determination of Interfacial Energies between Heterogeneously
Nucleated CaCO3 and Quartz Substrates: Thermodynamics of CO2 Mineral
Trapping
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID SMALL-ANGLE SCATTERING; CALCIUM-CARBONATE; SURFACE; SEQUESTRATION;
PRECIPITATION; WATER; DISSOLUTION; SILICA; GROWTH; PRINCIPLES
AB The precipitation of carbonate minerals-mineral trapping-is considered one of the safest sequestration mechanisms ensuring long-term geologic storage of CO2. However, little is known about the thermodynamic factors controlling the extent of heterogeneous nucleation at mineral surfaces exposed to the fluids in porous reservoirs. The goal of this study is to determine the thermodynamic factors controlling heterogeneous nucleation of carbonate minerals on pristine quartz (100) surfaces, which are assumed representative of sandstone reservoirs. To probe CaCO3 nucleation on quartz (100) in solution and with nanoscale resolution, an in situ grazing incidence small-angle X-ray scattering technique has been utilized. With this method, a value of alpha' = 36 +/- 5 mJ/m(2) for the effective interfacial free energy governing heterogeneous nucleation of CaCO3 has been obtained by measuring nucleation rates at different solution supersaturations. This value is lower than the interfacial energy governing calcite homogeneous nucleation (alpha approximate to 120 mJ/m(2)), suggesting that heterogeneous nucleation of calcium carbonate is favored on quartz (100) at ambient pressure and temperature conditions, with nucleation barriers between 2.5% and 15% lower than those expected for homogeneous nucleation. These observations yield important quantitative parameters readily usable in reactive transport models of nucleation at the reservoir scale.
C1 [Fernandez-Martinez, Alejandro; Waychunas, Glenn A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Hu, Yandi; Jun, Young-Shin] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA.
[Lee, Byeongdu] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA.
RP Jun, YS (reprint author), Washington Univ, Dept Energy Environm & Chem Engn, 1 Brookings Dr, St Louis, MO 63130 USA.
EM ysjun@seas.wustl.edu; GAWaychunas@lbl.gov
RI Fernandez-Martinez, Alejandro/B-4042-2010; Hu, Yandi/F-7968-2011;
OI Fernandez-Martinez, Alejandro/0000-0001-5073-9629; Hu,
Yandi/0000-0002-8506-9335; Lee, Byeongdu/0000-0003-2514-8805
FU Center for Nanoscale Control of Geologic CO2, an Energy Frontier
Research Center; U.S. Department of Energy, Office of Science, Office of
Basic Energy Sciences [DE-AC02-05CH11231]; U.S. DOE [DE-AC02-06CH11357]
FX We gratefully acknowledge James J. DeYoreo for numerous discussions and
for his insightful comments and suggestions, as well as the constructive
comments from four reviewers. Also, Jessica Ray (WUStL), Xiaobing Zuo,
Janae DeBartolo and Sonke Seifert (APS, ANL) are thanked for their help
during GISAXS data collection. A.F.-M. thanks Giuseppe Saldi, Damien
Daval and the 'Amorphous Reading Group' for enjoyable discussions about
this and other subjects over the last two years. This material is based
upon work supported as part of the Center for Nanoscale Control of
Geologic CO2, an Energy Frontier Research Center funded by
the U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences under Award Number DE-AC02-05CH11231. 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. DOE under Contract No. DE-AC02-06CH11357.
NR 57
TC 18
Z9 18
U1 6
U2 60
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 102
EP 109
DI 10.1021/es3014826
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300012
PM 22646799
ER
PT J
AU Xu, M
Sullivan, K
VanNess, G
Knauss, KG
Higgins, SR
AF Xu, Man
Sullivan, Katie
VanNess, Garrett
Knauss, Kevin G.
Higgins, Steven R.
TI Dissolution Kinetics and Mechanisms at Dolomite-Water Interfaces:
Effects of Electrolyte Specific Ionic Strength
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID ATOMIC-FORCE-MICROSCOPY; AQUEOUS-SOLUTION; CALCITE DISSOLUTION;
TETRAMETHYLAMMONIUM CHLORIDE; CHEMICAL CONTROLS; CRYSTAL-GROWTH;
SURFACE; HYDRATION; STEP; SIMULATION
AB Elucidating dissolution kinetics and mechanisms at carbonate mineral-water interfaces is essential to many environmental and geochemical processes, including geologic CO2 sequestration in deep aquifers. In the present work, effects of background electrolytes on dolomite (CaMg(CO3)(2)) reactivity were investigated by measuring step dissolution rates using in situ hydrothermal atomic force microscopy (HAFM) at 90 degrees C. Cleaved surfaces of dolomite were exposed to sodium chloride and tetramethylammonium chloride (TMACl) aqueous solutions with ionic strengths (I) ranging from 0 to 0.77 m at pH 4 and pH 9. HAFM results demonstrated that dolomite step retreat rates increased with increasing solution ionic strength and decreasing pH. Comparison of [48 (1) over bar] and [(4) over bar 41] steps revealed that the anisotropy of [48 (1) over bar] and [(4) over bar 41] step speeds became significant as solution ionic strength increased, with NaCl exerting more pronounced effects than TMACl for the same I. To interpret the different trends observed for NaCl and TMACl, a dissolution mechanism involving orientation-dependent ion adsorption and consequent edge free energy changes is proposed.
C1 [Xu, Man; Sullivan, Katie; VanNess, Garrett; Higgins, Steven R.] Wright State Univ, Dept Chem, Dayton, OH 45435 USA.
[Knauss, Kevin G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Higgins, SR (reprint author), Wright State Univ, Dept Chem, 3640 Colonel Glenn Highway, Dayton, OH 45435 USA.
EM steven.higgins@wright.edu
RI Xu, Man/B-7660-2013
FU United States Department of Energy, Office of Science, Basic Energy
Sciences, Chemical Sciences, Geosciences and Biosciences Division
FX This research was funded by the United States Department of Energy,
Office of Science, Basic Energy Sciences, Chemical Sciences, Geosciences
and Biosciences Division. We thank Dr. David Dzombak, Dr. Daniel
Giammar, and four anonymous reviewers for their valuable comments.
NR 62
TC 8
Z9 8
U1 6
U2 67
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 110
EP 118
DI 10.1021/es301284h
PG 9
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300013
PM 22681699
ER
PT J
AU Schaef, HT
McGrail, BP
Loring, JL
Bowden, ME
Arey, BW
Rosso, KM
AF Schaef, Herbert Todd
McGrail, Bernard P.
Loring, John L.
Bowden, Mark E.
Arey, Bruce W.
Rosso, Kevin M.
TI Forsterite [Mg2SiO4)] Carbonation in Wet Supercritical CO2: An in Situ
High-Pressure X-ray Diffraction Study
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID SEQUESTRATION; PRECIPITATION; NESQUEHONITE; TEMPERATURE; MAGNESITE;
SPECTROSCOPY; REACTIVITY; DIOXIDE; LIQUID; SYSTEM
AB Mechanisms controlling mineral stabilities in contact with injected supercritical fluids containing water are relatively unknown. In this paper, we discuss carbonation reactions occurring with forsterite (Mg2SiO4) exposed to variably wet supercritical CO2 (scCO(2)). Transformation reactions were tracked by in situ high-pressure X-ray diffraction in the presence of scCO(2) containing dissolved water. Under modest pressures (90 bar) and temperatures (50 degrees C), scCO(2) saturated with water converted >70 wt % forsterite to a hydrated magnesium carbonate, nesquehonite (MgCO3 center dot 3H(2)O), and magnesite (MgCO3) after 72 h. However, comparable tests with scCO(2) at only partial water saturation showed a faster carbonation rate but significantly less nesquehonite formation and no evidence of the anhydrous form (MgCO3). The presence and properties of a thin water film, observed by in situ infrared (IR) spectroscopy and with isotopically labeled oxygen (O-18), appears to be critical for this silicate mineral to carbonate in low water environments. The carbonation products formed demonstrated by temperature and water-content dependence highlights the importance of these kinds of studies to enable better predictions of the long-term fate of geologically stored CO2.
C1 [Schaef, Herbert Todd; McGrail, Bernard P.; Loring, John L.; Bowden, Mark E.; Arey, Bruce W.; Rosso, Kevin M.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Schaef, HT (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN K6-81, Richland, WA 99352 USA.
EM Todd.schaef@pnl.gov
FU Carbon Sequestration Initiative, a Laboratory Directed Research and
Development program at Pacific Northwest National Laboratory (PNNL);
U.S. Department of Energy Office of Fossil Energy; DOE by Battelle
Memorial Institute [DE-AC06-76RLO-1830]
FX This work was supported by the Carbon Sequestration Initiative, a
Laboratory Directed Research and Development program at Pacific
Northwest National Laboratory (PNNL), and the U.S. Department of Energy
Office of Fossil Energy. Part of this work was performed at EMSL, a
national scientific user facility at PNNL that is managed by the DOE's
office of Biological and Environmental Research. PNNL is operated for
DOE by Battelle Memorial Institute under Contract DE-AC06-76RLO-1830.
NR 37
TC 18
Z9 18
U1 2
U2 53
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
EI 1520-5851
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 174
EP 181
DI 10.1021/es301126f
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300021
ER
PT J
AU Rother, G
Ilton, ES
Wallacher, D
Hauss, T
Schaef, HT
Qafoku, O
Rosso, KM
Felmy, AR
Krukowski, EG
Stack, AG
Grimm, N
Bodnar, RJ
AF Rother, Gernot
Ilton, Eugene S.
Wallacher, Dirk
Hauss, Thomas
Schaef, Herbert T.
Qafoku, Odeta
Rosso, Kevin M.
Felmy, Andrew R.
Krukowski, Elizabeth G.
Stack, Andrew G.
Grimm, Nico
Bodnar, Robert J.
TI CO2 Sorption to Subsingle Hydration Layer Montmorillonite Clay Studied
by Excess Sorption and Neutron Diffraction Measurements
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID SOCIETY SOURCE CLAYS; X-RAY-DIFFRACTION; SUPERCRITICAL CARBON-DIOXIDE;
BASE-LINE; SEQUESTRATION; MINERALS; STORAGE; PRESSURES; CHARGE;
SMECTITES
AB Geologic storage of CO2 requires that the caprock sealing the storage rock is highly impermeable to CO2. Swelling clays, which are important components of caprocks, may interact with CO2 leading to volume change and potentially impacting the seal quality. The interactions of supercritical (sc) CO2 with Na saturated montmorillonite clay containing a subsingle layer of water in the interlayer region have been studied by sorption and neutron diffraction techniques. The excess sorption isotherms show maxima at bulk CO2 densities of approximate to 0.15 g/cm(3), followed by an approximately linear decrease of excess sorption to zero and negative values with increasing CO2 bulk density. Neutron diffraction experiments on the same clay sample measured interlayer spacing and composition. The results show that limited amounts of CO2 are sorbed into the interlayer region, leading to depression of the interlayer peak intensity and an increase of the d(001) spacing by ca. 0.5 angstrom. The density of CO2 in the clay pores is relatively stable over a wide range of CO2 pressures at a given temperature, indicating the formation of a clay-CO2 phase. At the excess sorption maximum, increasing CO2 sorption with decreasing temperature is observed while the high-pressure sorption properties exhibit weak temperature dependence.
C1 [Rother, Gernot; Stack, Andrew G.] Oak Ridge Natl Lab, Div Chem Sci, Geochem & Interfacial Sci Grp, Oak Ridge, TN 37831 USA.
[Ilton, Eugene S.; Schaef, Herbert T.; Qafoku, Odeta; Rosso, Kevin M.; Felmy, Andrew R.] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Wallacher, Dirk; Hauss, Thomas] Helmholtz Zentrum Berlin Mat & Energie GmbH, D-14109 Berlin, Germany.
[Krukowski, Elizabeth G.; Bodnar, Robert J.] Virginia Tech, Fluids Res Lab, Blacksburg, VA 24061 USA.
RP Rother, G (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Geochem & Interfacial Sci Grp, Oak Ridge, TN 37831 USA.
EM rotherg@ornl.gov
RI HauSS, Thomas/O-4667-2015; Stack, Andrew/D-2580-2013; Rother,
Gernot/B-7281-2008
OI HauSS, Thomas/0000-0001-9325-6432; Stack, Andrew/0000-0003-4355-3679;
Rother, Gernot/0000-0003-4921-6294
FU U.S. Department of Energy's Office of Basic Energy Sciences, Geosciences
Program through a Single Investigator Small Group research grant;
NETL-Regional University Alliance (NETL-RUA) under the RES
[DE-FE0004000]
FX We thank Dr. David J. Wesolowski, Dr. Andreas Busch, Yves Gensterblum,
and Pieter Bertier for helpful discussions and Dr. Dzombak and anonymous
reviewers for valuable comments. This work was supported by the U.S.
Department of Energy's Office of Basic Energy Sciences, Geosciences
Program through a Single Investigator Small Group research grant awarded
to PNNL. E.G.K. and R.J.B. were supported through the NETL-Regional
University Alliance (NETL-RUA) in support of the National Energy
Technology Laboratory's ongoing research in carbon sequestration under
the RES Contract DE-FE0004000.
NR 41
TC 17
Z9 18
U1 2
U2 83
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 205
EP 211
DI 10.1021/es301382y
PG 7
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300025
PM 22917276
ER
PT J
AU Wang, Y
Zhang, CY
Wei, N
Oostrom, M
Wietsma, TW
Li, XC
Bonneville, A
AF Wang, Ying
Zhang, Changyong
Wei, Ning
Oostrom, Mart
Wietsma, Thomas W.
Li, Xiaochun
Bonneville, Alain
TI Experimental Study of Crossover from Capillary to Viscous Fingering for
Supercritical CO2-Water Displacement in a Homogeneous Pore Network
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID POROUS-MEDIA; CO2 STORAGE; SCALE; WATER; MICROMODEL; INJECTION; FLOW;
VISUALIZATION; AQUIFERS; MODELS
AB Carbon sequestration in saline aquifers involves displacing brine from the pore space by supercritical CO2 (scCO(2)). The displacement process is considered unstable due to the unfavorable viscosity ratio between the invading scCO(2) and the resident brine. The mechanisms that affect scCO(2)-water displacement under reservoir conditions (41 degrees C, 9 MPa) were investigated in a homogeneous micromodel. A large range of injection rates, expressed as the dimensionless capillary number (Ca), was studied in two sets of experiments: discontinuous-rate injection, where the micromodel was saturated with water before each injection rate was imposed, and continuous-rate injection, where the rate was increased after quasi-steady conditions were reached for a certain rate. For the discontinuous-rate experiments, capillary fingering and viscous fingering are the dominant mechanisms for low (logCa <= -6.61) and high injection rates (logCa >= -5.21), respectively. Crossover from capillary to viscous fingering was observed for logCa = -5.91 to -5.21, resulting in a large decrease in scCO2 saturation. The discontinuous-rate experimental results confirmed the decrease in nonwetting fluid saturation during crossover from capillary to viscous fingering predicted by numerical simulations by Lenormand et al. (J. Fluid Mech. 1988, 189, 165-187). Capillary fingering was the dominant mechanism for all injection rates in the continuous-rate experiment, resulting in monotonic increase in scCO(2) saturation.
C1 [Wang, Ying; Wei, Ning; Li, Xiaochun] Chinese Acad Sci, Inst Rock & Soil Mech, State Key Lab Geomech & Geotech Engn, Wuhan 430071, Peoples R China.
[Zhang, Changyong; Oostrom, Mart; Wietsma, Thomas W.; Bonneville, Alain] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Zhang, CY (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999,MSIN K8-96, Richland, WA 99352 USA.
EM Changyong.Zhang@pnnl.gov
RI Zhang, Changyong/A-8012-2013;
OI Bonneville, Alain/0000-0003-1527-1578
FU Chinese Academy of Science; Pacific Northwest National Laboratory;
National Energy Technology Laboratory under framework of U.S.-China
Fossil Energy Protocol, Annex VI Advanced Coal-Based Energy Systems
Research, Development and Simulation; PNNL's Carbon Sequestration
Initiative under its Laboratory Directed Research and Development
Program
FX This research was supported in part by a collaborative project between
the Chinese Academy of Science, Pacific Northwest National Laboratory,
and the National Energy Technology Laboratory under the framework of
U.S.-China Fossil Energy Protocol, Annex VI Advanced Coal-Based Energy
Systems Research, Development and Simulation, and by the PNNL's Carbon
Sequestration Initiative under its Laboratory Directed Research and
Development Program. All experiments were conducted in the William R.
Wiley Environmental Molecular Sciences Laboratory, a United States
Department of Energy (DOE) scientific user facility operated for the DOE
by PNNL.
NR 32
TC 20
Z9 20
U1 1
U2 64
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 212
EP 218
DI 10.1021/es3014503
PG 7
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300026
PM 22676368
ER
PT J
AU Wang, YF
Bryan, C
Dewers, T
Heath, JE
Jove-Colon, C
AF Wang, Yifeng
Bryan, Charles
Dewers, Thomas
Heath, Jason E.
Jove-Colon, Carlos
TI Ganglion Dynamics and Its Implications to Geologic Carbon Dioxide
Storage
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID POROUS-MEDIA; IMMISCIBLE DISPLACEMENT; INTERFACIAL-TENSION; OIL GANGLIA;
PERCOLATION THEORY; CO2 SEQUESTRATION; BUOYANCY FORCES; 2-PHASE FLOW;
WATER; MOBILIZATION
AB Capillary trapping of a nonwetting fluid phase in the subsurface has been considered as an important mechanism for geologic storage of carbon dioxide (CO2). This mechanism can potentially relax stringent requirements for the integrity of cap rocks for CO2 storage and therefore can significantly enhance storage capacity and security. We here apply ganglion dynamics to understand the capillary trapping of supercritical CO2 (scCO(2)) under relevant reservoir conditions. We show that, by breaking the injected scCO(2) into small disconnected ganglia, the efficiency of capillary trapping can be greatly enhanced, because the mobility of a ganglion is inversely dependent on its size. Supercritical CO2 ganglia can be engineered by promoting CO2-water interface instability during immiscible displacement, and their size distribution can be controlled by injection mode (e.g., water-alternating-gas) and rate. We also show that a large mobile ganglion can potentially break into smaller ganglia due to CO2-brine interface instability during buoyant rise, thus becoming less mobile. The mobility of scCO(2) in the subsurface is therefore self-limited. Vertical structural heterogeneity within a reservoir can inhibit the buoyant rise of scCO(2) ganglia. The dynamics of scCO(2) ganglia described here provides a new perspective for the security and monitoring of subsurface CO2 storage.
C1 [Wang, Yifeng; Bryan, Charles; Dewers, Thomas; Heath, Jason E.; Jove-Colon, Carlos] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Wang, YF (reprint author), Sandia Natl Labs, POB 5800,Mail Stop 0779, Albuquerque, NM 87185 USA.
EM ywang@sandia.gov
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]; DOE Sandia LDRD Program
FX Sandia National Laboratories is a multiprogram laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000. This work is
supported by DOE Sandia LDRD Program.
NR 39
TC 2
Z9 2
U1 2
U2 30
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
EI 1520-5851
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 219
EP 226
DI 10.1021/es301208k
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300027
PM 22844874
ER
PT J
AU Carroll, SA
Mcnab, WW
Dai, ZR
Torres, SC
AF Carroll, Susan A.
McNab, Walt W.
Dai, Zurong
Torres, Sharon C.
TI Reactivity of Mount Simon Sandstone and the Eau Claire Shale Under CO2
Storage Conditions
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID SEQUESTRATION; ROCK; SIMULATION; INJECTION; TRANSPORT; GASES; SITE; USA
AB The Mount Simon sandstone and Eau Claire shale formations are target storage and cap rock formations for the Illinois Basin Decatur Geologic Carbon Sequestration Project. We reacted rock samples with brine and supercritical CO2 at 51 degrees C and 19.5 MPa to access the reactivity of these formations at storage conditions and to address the applicability of using published kinetic and thermodynamic constants to predict geochemical alteration that may occur during storage by quantifying parameter uncertainty against experimental data. Incongruent dissolution of iron-rich clays and formation of secondary clays and amorphous silica will dominate geochemical alterations at this CO2 storage site in CO2-rich brines. The surrogate iron-rich clay in the model required significant adjustments to its thermodynamic constants and inclusion of incongruent reaction terms to capture the change in solution composition under acid CO2 conditions. This result emphasizes the need for experiments that constrain the conceptual geochemical model, calibrate mean parameter values, and quantify parameter uncertainty in reactive-transport simulations that will be used to estimate long-term CO2 trapping mechanisms and changes in porosity and permeability.
C1 [Carroll, Susan A.; McNab, Walt W.; Dai, Zurong; Torres, Sharon C.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Carroll, SA (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA.
EM carroll6@llnl.gov
FU U.S. Department of Energy, Office of Fossil Energy, Carbon Sequestration
Program; U.S. Department of Energy by Lawrence Livermore National
Laboratory [DE-AC52-07NA27344]; United States government
FX We thank three anonymous reviewers for the constructive comments and
LLNL personnel Victoria Genetti and Rachel Lindvall for ICP-MS analyses.
This work was funded by the U.S. Department of Energy, Office of Fossil
Energy, Carbon Sequestration Program. This work 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 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 25
TC 22
Z9 22
U1 0
U2 67
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 252
EP 261
DI 10.1021/es301269k
PG 10
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300031
PM 22873684
ER
PT J
AU Smith, MM
Sholokhova, Y
Hao, Y
Carroll, SA
AF Smith, Megan M.
Sholokhova, Yelena
Hao, Yue
Carroll, Susan A.
TI Evaporite Caprock Integrity: An Experimental Study of Reactive
Mineralogy and Pore-Scale Heterogeneity during Brine-CO2 Exposure
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID WORMHOLE FORMATION; CO2 SEQUESTRATION; CARBON-DIOXIDE; POROUS-MEDIUM;
OIL; FLUID; DISSOLUTION; STORAGE; MEDIA; FLOW
AB We present characterization and geochemical data from a core-flooding experiment on a sample from the Three Fingers evaporite unit forming the lower extent of caprock at the Weyburn-Midale reservoir, Canada. This low-permeability sample was characterized in detail using X-ray computed microtomography before and after exposure to CO2-acidified brine, allowing mineral phase and voidspace distributions to be quantified in three dimensions. Solution chemistry indicated that CO2-acidified brine preferentially dissolved dolomite until saturation was attained, while anhydrite remained unreactive. Dolomite dissolution contributed to increases in bulk permeability through the formation of a localized channel, guided by microfractures as well as porosity and reactive phase distributions aligned with depositional bedding. An indirect effect of carbonate mineral reactivity with CO2-acidified solution is voidspace generation through physical transport of anhydrite freed from the rock matrix following dissolution of dolomite. The development of high permeability fast pathways in this experiment highlights the role of carbonate content and potential fracture orientations in evaporite caprock formations considered for both geologic carbon sequestration and CO2-enhanced oil recovery operations.
C1 [Smith, Megan M.] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94550 USA.
RP Smith, MM (reprint author), Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, L-231,7000 East Ave, Livermore, CA 94550 USA.
EM megan@llnl.gov
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
[DE-AC52-07NA27344, LLNL-JRNL-572955]; U.S. Department of Energy, Fossil
Energy, Carbon Sequestration Program; Petroleum Research Technology
Centre (PTRC); IEA-GHG Weyburn-Midale Monitoring and Storage Project;
Office of Basic Energy Sciences, of the U.S. Department of Energy
[DE-AC02-05CH11231]
FX This work was performed under the auspices of the U.S. Department of
Energy by Lawrence Livermore National Laboratory under Contract
DE-AC52-07NA27344, LLNL-JRNL-572955. Funding for this work was provided
from both the U.S. Department of Energy, Fossil Energy, Carbon
Sequestration Program; and the Petroleum Research Technology Centre
(PTRC), IEA-GHG Weyburn-Midale Monitoring and Storage Project. The
authors are grateful for the efforts of LLNL personnel Rick Kemptner and
Dave Ruddle (experimental fabrication), Sharon Torres (SEM data
acquisition), Victoria Genetti and Rachel Lindvall (ICP-MIS analyses),
and Harris Mason (image analysis assistance). The prereaction data were
collected on the ID-19 beamline at the European Synchotron Radiation
Facility, Grenoble, France, and we thank Paul Tafforeau at ESRF for
providing assistance. The Advanced Light Source is supported by the
Director, Office of Basic Energy Sciences, of the U.S. Department of
Energy under Contract No.DE-AC02-05CH11231, and we thank Alastair
MacDowell and Dula Parkinson (ALS, LBNL) for their help with
postreaction data acquisition on the 8.3.2 beamline. Ian Hutcheon and
Maurice Shevalier (Univ. of Calgary) graciously shared their petrologic
data. We thank the associate editor and four anonymous reviewers for
their constructive comments.
NR 30
TC 31
Z9 31
U1 1
U2 49
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
EI 1520-5851
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 262
EP 268
DI 10.1021/es3012723
PG 7
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300032
PM 22831758
ER
PT J
AU Huerta, NJ
Hesse, MA
Bryant, SL
Strazisar, BR
Lopano, CL
AF Huerta, Nicolas J.
Hesse, Marc A.
Bryant, Steven L.
Strazisar, Brian R.
Lopano, Christina L.
TI Experimental Evidence for Self-Limiting Reactive Flow through a
Fractured Cement Core: Implications for Time-Dependent Wellbore Leakage
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID GEOLOGIC SEQUESTRATION CONDITIONS; HYDROCHLORIC-ACID; ROCK FRACTURE;
CO2; PRECIPITATION; DISSOLUTION; ATTACK; MEDIA; MORTAR
AB We present a set of reactive transport experiments in cement fractures. The experiments simulate coupling between flow and reaction when acidic, CO2-rich fluids flow along a leaky wellbore. An analog dilute acid with a pH between 2.0 and 3.15 was injected at constant rate between 0.3 and 9.4 cm/s into a fractured cement core. Pressure differential across the core and effluent pH were measured to track flow path evolution, which was analyzed with electron microscopy after injection. In many experiments reaction was restricted within relatively narrow, tortuous channels along the fracture surface. The observations are consistent with coupling between flow and dissolution/precipitation. Injected acid reacts along the fracture surface to leach calcium from cement phases. Ahead of the reaction front, high pH pore fluid mixes with calcium-rich water and induces mineral precipitation. Increases in the pressure differential for most experiments indicate that precipitation can be sufficient to restrict flow. Experimental data from this study combined with published field evidence for mineral precipitation along cemented annuli suggests that leakage of CO2-rich fluids along a wellbore may seal the leakage pathway if the initial aperture is small and residence time allows mobilization and precipitation of minerals along the fracture.
C1 [Huerta, Nicolas J.; Hesse, Marc A.] Univ Texas Austin, Jackson Sch Geosci, Austin, TX 78712 USA.
[Bryant, Steven L.] Univ Texas Austin, Dept Petr & Geosyst Engn, Austin, TX 78712 USA.
[Huerta, Nicolas J.; Strazisar, Brian R.; Lopano, Christina L.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
RP Huerta, NJ (reprint author), Univ Texas Austin, Jackson Sch Geosci, Austin, TX 78712 USA.
EM njhuerta@utexas.edu
RI Hesse, Marc/B-4914-2011
OI Hesse, Marc/0000-0002-2532-3274
FU Geological CO2 Storage Industrial Affiliates Program at the
Center for Petroleum and Geosystems Engineering at UT-Austin; Carbon
Sequestration program of the U.S. DOE National Energy Technology
Laboratory
FX Partial support for this work comes from the Geological CO2
Storage Industrial Affiliates Program at the Center for Petroleum and
Geosystems Engineering at UT-Austin. This work was also supported by the
Carbon Sequestration program of the U.S. DOE National Energy Technology
Laboratory. We would also like to thank Karl Jarvis for the abstract
image, Barbara Kutchko for discussions on cement chemistry and carbonic
acid attack of cement, and Corinne Disenhof for help with mu XRD.
NR 27
TC 26
Z9 26
U1 0
U2 37
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 269
EP 275
DI 10.1021/es3013003
PG 7
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300033
PM 22894832
ER
PT J
AU Newell, DL
Carey, JW
AF Newell, Dennis L.
Carey, J. William
TI Experimental Evaluation of Wellbore Integrity Along the Cement-rock
Boundary
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID GEOLOGIC SEQUESTRATION CONDITIONS; CO2; ANNULUS; WELLS
AB Leakage of CO2 and brine from geologic storage reservoirs along wellbores is a major risk factor to the success of geologic carbon sequestration. We conducted multiphase [supercritical (sc)CO2-brine] coreflood experiments that simulate a leakage pathway along the cement/rock interface. A composite core constructed of oil-well cement and siltstone separated by a simulated damage zone (defect) containing ground cement and siltstone was flooded with brine + scCO(2) at 10 MPa and 60 degrees C parallel to the defect. During coinjection of scCO2, the effective brine permeability decreased from similar to 200 to 90 mD due to transition to two-phase flow and then further declined to 35 mD. CO2 injection resulted in a pH drop from 11 to 4 and carbonate-undersaturated conditions in the produced brine. Microscopy revealed leaching and erosion along the defect, a carbonation front extending 5 mm into the cement, parallel to the damage zone, and no change in the dimensions of the defect. Carbonation of cement does not appear to explain the permeability drop, which is attributed to the migration and reprecipitation of alteration products derived from cement within the defect. This study shows the potential for self-limiting flow along wellbore defects despite flow of aggressive scCO(2)-brine mixtures.
C1 [Newell, Dennis L.; Carey, J. William] Los Alamos Natl Lab, Los Alamos, NM 87544 USA.
RP Newell, DL (reprint author), Los Alamos Natl Lab, Los Alamos, NM 87544 USA.
EM dnewell@lanl.gov
FU CO2 Capture Project
FX We thank the CO2 Capture Project (www.co2captureproject.org),
a research partnership of major energy companies, for financial support,
and Walter Crow for discussions and comments. The manuscript greatly
benefited from three anonymous reviews.
NR 25
TC 25
Z9 25
U1 3
U2 36
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 276
EP 282
DI 10.1021/es3011404
PG 7
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300034
PM 22663177
ER
PT J
AU Jung, HB
Jansik, D
Um, W
AF Jung, Hun Bok
Jansik, Danielle
Um, Wooyong
TI Imaging Wellbore Cement Degradation by Carbon Dioxide under Geologic
Sequestration Conditions Using X-ray Computed Microtomography
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID PORE STRUCTURE; CO2; CONCRETE; DENSITY; ATTACK; PASTE
AB X-ray microtomography (XMT), a nondestructive three-dimensional imaging technique, was applied to demonstrate its capability to visualize the mineralogical alteration and microstructure changes in hydrated Portland cement exposed to carbon dioxide under geologic sequestration conditions. Steel coupons and basalt fragments were added to the cement paste in order to simulate cement-steel and cement-rock interfaces. XMT image analysis showed the changes of material density and porosity in the degradation front (density: 1.98 g/cm(3), porosity: 40%) and the carbonated zone (density: 2.27 g/cm(3), porosity: 23%) after reaction with CO2-saturated water for 5 months compared to unaltered cement (density: 2.15 g/cm(3), porosity: 30%). Three-dimensional XMT imaging was capable of displaying spatially heterogeneous alteration in cement pores, calcium carbonate precipitation in cement cracks, and preferential cement alteration along the cement-steel and cement-rock interfaces. This result also indicates that the interface between cement and host rock or steel casing is likely more vulnerable to a CO2 attack than the cement matrix in a wellbore environment. It is shown here that XMT imaging can potentially provide a new insight into the physical and chemical degradation of wellbore cement by CO2 leakage.
C1 [Jung, Hun Bok; Jansik, Danielle; Um, Wooyong] Pacific NW Natl Lab, Richland, WA 99354 USA.
RP Um, W (reprint author), Pacific NW Natl Lab, POB 999,P7-54,902 Battelle Blvd, Richland, WA 99354 USA.
EM wooyong.um@pnnl.gov
FU National Risk Assessment Partnership (NRAP) program of U.S. Department
of Energy (DOE)
FX We are thankful to Paul Martin for preparing the cement columns and the
experiment design. This work was funded by National Risk Assessment
Partnership (NRAP) program of U.S. Department of Energy (DOE).
NR 33
TC 15
Z9 15
U1 2
U2 37
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 283
EP 289
DI 10.1021/es3012707
PG 7
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300035
PM 22823234
ER
PT J
AU Keating, EH
Newell, DL
Viswanathan, H
Carey, JW
Zyvoloski, G
Pawar, R
AF Keating, Elizabeth H.
Newell, Dennis L.
Viswanathan, Hari
Carey, J. W.
Zyvoloski, G.
Pawar, Rajesh
TI CO2/Brine Transport into Shallow Aquifers along Fault Zones
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID COLORADO PLATEAU; CO2; USA; RESERVOIRS; SYSTEMS; STORAGE; TEXAS; WATER;
FIELD
AB Unintended release of CO2 from carbon sequestration reservoirs poses a well-recognized risk to groundwater quality. Research has largely focused on in situ CO2-induced pH depression and subsequent trace metal mobilization. In this paper we focus on a second mechanism: upward intrusion of displaced brine or brackish-water into a shallow aquifer as a result of CO2 injection. Studies of two natural analog sites provide insights into physical and chemical mechanisms controlling both brackish water and CO2 intrusion into shallow aquifers along fault zones. At the Chimayo, New Mexico site, shallow groundwater near the fault is enriched in CO2 and, in some places, salinity is significantly elevated. In contrast, at the Springerville, Arizona site CO2 is leaking upward through brine aquifers but does not appear to be increasing salinity in the shallow aquifer. Using multiphase transport simulations we show conditions under which significant CO2 can be transported through deep brine aquifers into shallow layers. Only a subset of these conditions favor entrainment of salinity into the shallow aquifer: high aspect-ratio leakage pathways and viscous coupling between the fluid phases. Recognition of the conditions under which salinity is favored to be cotransported with CO2 into shallow aquifers will be important in environmental risk assessments.
C1 [Keating, Elizabeth H.; Newell, Dennis L.; Viswanathan, Hari; Carey, J. W.; Zyvoloski, G.; Pawar, Rajesh] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA.
RP Keating, EH (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA.
EM ekeating@lanl.gov
FU Department of Energy National Risk Assessment Program
FX We are grateful to the Tuscon Electric Power Company staff for access to
wells and permission to sample. This work has been funded by the
Department of Energy National Risk Assessment Program.
NR 26
TC 19
Z9 19
U1 2
U2 45
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 290
EP 297
DI 10.1021/es301495x
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300036
PM 22799449
ER
PT J
AU Trautz, RC
Pugh, JD
Varadharajan, C
Zheng, LG
Bianchi, M
Nico, PS
Spycher, NF
Newell, DL
Esposito, RA
Wu, YX
Dafflon, B
Hubbard, SS
Birkholzer, JT
AF Trautz, Robert C.
Pugh, John D.
Varadharajan, Charuleka
Zheng, Liange
Bianchi, Marco
Nico, Peter S.
Spycher, Nicolas F.
Newell, Dennis L.
Esposito, Richard A.
Wu, Yuxin
Dafflon, Baptiste
Hubbard, Susan S.
Birkholzer, Jens T.
TI Effect of Dissolved CO2 on a Shallow Groundwater System: A Controlled
Release Field Experiment
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID CARBON SEQUESTRATION; LEAKAGE; WATER; IRON; CHEMISTRY; MINERALS;
IMPACTS; STORAGE; SITE
AB Capturing carbon dioxide (CO2) emissions from industrial sources and injecting the emissions deep underground in geologic formations is one method being considered to control CO2 concentrations in the atmosphere. Sequestering CO2 underground has its own set of environmental risks, including the potential migration of CO2 out of the storage reservoir and resulting acidification and release of trace constituents in shallow groundwater. A field study involving the controlled release of groundwater containing dissolved CO2 was initiated to investigate potential groundwater impacts. Dissolution of CO2 in the groundwater resulted in a sustained and easily detected decrease of similar to 3 pH units. Several trace constituents, including As and Pb, remained below their respective detections limits and/or at background levels. Other constituents (Ba, Ca, Cr, Sr, Mg, Mn, and Fe) displayed a pulse response, consisting of an initial increase in concentration followed by either a return to background levels or slightly greater than background. This suggests a fast-release mechanism (desorption, exchange, and/or fast dissolution of small finite amounts of metals) concomitant in some cases with a slower release potentially involving different solid phases or mechanisms. Inorganic constituents regulated by the U.S. Environmental Protection Agency remained below their respective maximum contaminant levels throughout the experiment.
C1 [Trautz, Robert C.] Elect Power Res Inst, Palo Alto, CA 94304 USA.
[Pugh, John D.; Esposito, Richard A.] So Co Serv Inc, Birmingham, AL 35291 USA.
[Varadharajan, Charuleka; Zheng, Liange; Bianchi, Marco; Nico, Peter S.; Spycher, Nicolas F.; Wu, Yuxin; Dafflon, Baptiste; Hubbard, Susan S.; Birkholzer, Jens T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Newell, Dennis L.] Los Alamos Natl Lab, Earth & Environm Sci Div EES 14, Los Alamos, NM 87545 USA.
RP Trautz, RC (reprint author), Elect Power Res Inst, 3420 Hillview Ave, Palo Alto, CA 94304 USA.
EM rtrautz@epri.com
RI Birkholzer, Jens/C-6783-2011; zheng, liange/B-9748-2011; Nico,
Peter/F-6997-2010; Dafflon, Baptiste/G-2441-2015; Hubbard,
Susan/E-9508-2010; Spycher, Nicolas/E-6899-2010; Varadharajan,
Charuleka/G-3741-2015; Wu, Yuxin/G-1630-2012
OI Birkholzer, Jens/0000-0002-7989-1912; zheng, liange/0000-0002-9376-2535;
Nico, Peter/0000-0002-4180-9397; Varadharajan,
Charuleka/0000-0002-4142-3224; Wu, Yuxin/0000-0002-6953-0179
FU Electric Power Research Institute; EPA, Office of Water; U.S. Department
of Energy (DOE) at LBNL [DE-AC02-05CH11231]; Assistant Secretary for
Fossil Energy, National Energy Technology Laboratory (NETL), National
Risk Assessment Program (NRAP), of the US Department of Energy
[DEAC02-05CH11231]
FX This work was supported by the Electric Power Research Institute; the
EPA, Office of Water, under an Interagency Agreement with the U.S.
Department of Energy (DOE) at LBNL, under contract number
DE-AC02-05CH11231; and the Assistant Secretary for Fossil Energy,
National Energy Technology Laboratory (NETL), National Risk Assessment
Program (NRAP), of the US Department of Energy under Contract No.
DEAC02-05CH11231.
NR 23
TC 66
Z9 67
U1 4
U2 79
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 298
EP 305
DI 10.1021/es301280t
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300037
PM 22950750
ER
PT J
AU Dafflon, B
Wu, YX
Hubbard, SS
Birkholzer, JT
Daley, TM
Pugh, JD
Peterson, JE
Trautz, RC
AF Dafflon, Baptiste
Wu, Yuxin
Hubbard, Susan S.
Birkholzer, Jens T.
Daley, Thomas M.
Pugh, John D.
Peterson, John E.
Trautz, Robert C.
TI Monitoring CO2 Intrusion and Associated Geochemical Transformations in a
Shallow Groundwater System Using Complex Electrical Methods
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID CONDUCTIVITY; RESISTIVITY; AQUIFER; FIELD; SITE
AB The risk of CO2 leakage from a properly permitted deep geologic storage facility is expected to be very low. However, if leakage occurs it could potentially impact potable groundwater quality. Dissolved CO2 in groundwater decreases pH, which can mobilize naturally occurring trace metals commonly contained in aquifer sediments. Observing such processes requires adequate monitoring strategies. Here, we use laboratory and field experiments to explore the sensitivity of time-lapse complex resistivity responses for remotely monitoring dissolved CO2 distribution and geochemical transformations that may impact groundwater quality. Results show that electrical resistivity and phase responses correlate well with dissolved CO2 injection processes. Specifically, resistivity initially decreases due to increase of bicarbonate and dissolved species. As pH continues to decrease, the resistivity rebounds toward initial conditions due to the transition of bicarbonate into nondissociated carbonic acid, which reduces the total concentration of dissociated species and thus the water conductivity. An electrical phase decrease is also observed, which is interpreted to be driven by the decrease of surface charge density as well as potential mineral dissolution and ion exchange. Both laboratory and field experiments demonstrate the potential of field complex resistivity method for remotely monitoring changes in groundwater quality due to CO2 leakage.
C1 [Dafflon, Baptiste; Wu, Yuxin; Hubbard, Susan S.; Birkholzer, Jens T.; Daley, Thomas M.; Peterson, John E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Pugh, John D.] So Co Serv Inc, Birmingham, AL 35291 USA.
[Trautz, Robert C.] Elect Power Res Inst, Palo Alto, CA 94304 USA.
RP Dafflon, B (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM BDafflon@lbl.gov
RI Birkholzer, Jens/C-6783-2011; Dafflon, Baptiste/G-2441-2015; Daley,
Thomas/G-3274-2015; Hubbard, Susan/E-9508-2010; Wu, Yuxin/G-1630-2012
OI Birkholzer, Jens/0000-0002-7989-1912; Daley, Thomas/0000-0001-9445-0843;
Wu, Yuxin/0000-0002-6953-0179
FU Assistant Secretary for Fossil Energy, National Energy Technology
Laboratory (NETL), National Risk Assessment Program (NRAP), of the U.S.
Department of Energy [DEAC02-05CH11231]; Electric Power Research
Institute
FX This work was funded by the Assistant Secretary for Fossil Energy,
National Energy Technology Laboratory (NETL), National Risk Assessment
Program (NRAP), of the U.S. Department of Energy under Contract No.
DEAC02-05CH11231 in collaboration with the Electric Power Research
Institute. We thank Dr. A. Kemna and M. Weigand at University of Bonn
for providing the 2D complex resistivity imaging code.
NR 33
TC 21
Z9 21
U1 0
U2 32
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 314
EP 321
DI 10.1021/es301260e
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300039
PM 22681490
ER
PT J
AU Karamalidis, AK
Torres, SG
Hakala, JA
Shao, HB
Cantrell, KJ
Carroll, S
AF Karamalidis, Athanasios K.
Torres, Sharon G.
Hakala, J. Alexandra
Shao, Hongbo
Cantrell, Kirk J.
Carroll, Susan
TI Trace Metal Source Terms in Carbon Sequestration Environments
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID DEEP SALINE AQUIFERS; CO2 SEQUESTRATION; STORAGE; WATER; SOLUBILITY;
LEAKAGE; BRINE; SITE; INJECTION; CHEMISTRY
AB Carbon dioxide sequestration in deep saline and depleted oil geologic formations is feasible and promising; however, possible CO2 or CO2-saturated brine leakage to overlying aquifers may pose environmental and health impacts. The purpose of this study was to experimentally define a range of concentrations that can be used as the trace element source term for reservoirs and leakage pathways in risk simulations. Storage source terms for trace metals are needed to evaluate the impact of brines leaking into overlying drinking water aquifers. The trace metal release was measured from cements and sandstones, shales, carbonates, evaporites, and basalts from the Frio, In Salah, Illinois Basin, Decatur, Lower Tuscaloosa, Weyburn-Midale, Bass Islands, and Grand Ronde carbon sequestration geologic formations. Trace metal dissolution was tracked by measuring solution concentrations over time under conditions (e.g., pressures, temperatures, and initial brine compositions) specific to the sequestration projects. Existing metrics for maximum contaminant levels (MCLs) for drinking water as defined by the U.S. Environmental Protection Agency (U.S. EPA) were used to categorize the relative significance of metal concentration changes in storage environments because of the presence of CO2. Results indicate that Cr and Pb released from sandstone reservoir and shale cap rocks exceed the MCLs by an order of magnitude, while Cd and Cu were at or below drinking water thresholds. In carbonate reservoirs As exceeds the MCLs by an order of magnitude, while Cd, Cu, and Pb were at or below drinking water standards. Results from this study can be used as a reasonable estimate of the trace element source term for reservoirs and leakage pathways in risk simulations to further evaluate the impact of leakage on groundwater quality.
C1 [Karamalidis, Athanasios K.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA.
[Karamalidis, Athanasios K.; Hakala, J. Alexandra] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
[Torres, Sharon G.; Carroll, Susan] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
[Shao, Hongbo; Cantrell, Kirk J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Carroll, S (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM carroll6@llnl.gov
RI Shao, Hongbo/N-4169-2013
FU DOE Office of Fossil Energy's Crosscutting Research program; U.S.
Department of Energy by Carnegie Mellon University and National Energy
Technology Laboratory [DE-FE0004000]; Lawrence Livermore National
Laboratory [DE-AC52-07NA27344]; Pacific Northwest National Laboratory;
U.S. Department of Energy by Battelle Memorial Institute
[DE-AC05-76RL01830]
FX We wish to thank LLNL personnel Victoria Genetti, Rachel Lindvall, and
Megan Smith and URS-Pittsburgh personnel for analyzing the solution
compositions. This work was supported by Department of Energy, Office of
Basic Energy Science. This work was completed as part of National Risk
Assessment Partnership (NRAP) project. Support for this project came
from the DOE Office of Fossil Energy's Crosscutting Research program.
The authors wish to acknowledge Robert Romanosky (NETL Strategic Center
for Coal) and Regis Conrad (DOE Office of Fossil Energy) for
programmatic guidance, direction, and support. This work was performed
under the auspices of the U.S. Department of Energy by Carnegie Mellon
University and National Energy Technology Laboratory under contract
DE-FE0004000, Lawrence Livermore National Laboratory under Contract
DE-AC52-07NA27344, and Pacific Northwest National Laboratory, which is
operated for U.S. Department of Energy by Battelle Memorial Institute
under contract DE-AC05-76RL01830.
NR 43
TC 19
Z9 19
U1 3
U2 74
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 322
EP 329
DI 10.1021/es304832m
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300040
PM 23215015
ER
PT J
AU Stewart, BD
Girardot, C
Spycher, N
Sani, RK
Peyton, BM
AF Stewart, Brandy D.
Girardot, Crystal
Spycher, Nicolas
Sani, Rajesh K.
Peyton, Brent M.
TI Influence of Chelating Agents on Biogenic Uraninite Reoxidation by
Fe(III) (Hydr)oxides
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID SULFATE-REDUCING CONDITIONS; SHEWANELLA-PUTREFACIENS; IRON(III)
(HYDR)OXIDES; URANIUM REDUCTION; ORGANIC-LIGANDS; DISSOLUTION;
PRECIPITATION; SEDIMENT; BACTERIA; U(VI)
AB Microbially mediated reduction of soluble U(VI) to U(IV) with subsequent precipitation of uraninite, UO2(s), has been proposed as a method for limiting uranium (U) migration. However, microbially reduced UO2 may be susceptible to reoxidation by environmental factors, with Fe(III) (hydr)oxides playing a significant role. Little is known about the role that organic compounds such as Fe(III) chelators play in the stability of reduced U. Here, we investigate the impact of citrate, DFB, EDTA, and NTA on biogenic UO2 recaidation with ferrihydrite, goethite, and hematite. Experiments were conducted in anaerobic batch systems in PIPES buffer (10 mM, pH 7) with bicarbonate for approximately 80 days. Results showed EDTA accelerated UO2 reoxidation the most at an initial rate of 9.5 mu M day(-1) with ferrihydrite, 8.6 mu M day(-1) with goethite, and 8.8 mu M day(-1) with hematite. NTA accelerated UO2 reoxidation with ferrihydrite at a rate of 4.8 mu M day(-1); rates were less with goethite and hematite (0.66 and 0.71 mu M day(-1), respectively). Citrate increased UO2 reoxidation with ferrihydrite at a rate of 1.8 mu M day(-1), but did not increase the extent of reaction with goethite or hematite, with no reoxidation in this case. In all cases, bicarbonate increased the rate and extent of UO2 reoxidation with ferrihydrite in the presence and absence of chelators. The highest rate of UO2 reoxidation occurred when the chelator promoted both UO2 and Fe(III) (hydr)oxide dissolution as demonstrated with EDTA When UO2 dissolution did not occur, UO2 reoxidation likely proceeded through an aqueous Fe(III) intermediate with lower reoxidation rates observed. Reaction modeling suggests that strong Fe(II) chelators promote reoxidation whereas strong Fe (III) chelators impede it. These results indicate that chelators found in U contaminated sites may play a significant role in mobilizing U, potentially affecting bioremediation efforts.
C1 [Stewart, Brandy D.; Girardot, Crystal; Peyton, Brent M.] Montana State Univ, Ctr Biofilm Engn, Bozeman, MT 59717 USA.
[Spycher, Nicolas] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Sani, Rajesh K.] S Dakota Sch Mines & Technol, Chem & Biol Engn Dept, Rapid City, SD 57701 USA.
RP Peyton, BM (reprint author), Montana State Univ, Ctr Biofilm Engn, Bozeman, MT 59717 USA.
EM bpeyton@coe.montana.edu
RI Peyton, Brent/G-5247-2015; Spycher, Nicolas/E-6899-2010
OI Peyton, Brent/0000-0003-0033-0651;
FU U.S. Department of Energy's Subsurface Biogeochemical Research program
[DE-FG02-07ER-64366]
FX We thank Tim Ginn for his valuable input on conceptual project design
and interpretation of results. We also thank the Environmental Molecular
Sciences Laboratory for imaging. This research was funded by the U.S.
Department of Energy's Subsurface Biogeochemical Research program under
Project No. DE-FG02-07ER-64366.
NR 39
TC 6
Z9 6
U1 2
U2 57
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 364
EP 371
DI 10.1021/es303022p
PG 8
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300047
PM 23163577
ER
PT J
AU Borole, AP
Hamilton, CY
Schell, DJ
AF Borole, Abhijeet P.
Hamilton, Choo Y.
Schell, Daniel J.
TI Conversion of Residual Organics in Corn Stover-Derived Biorefinery
Stream to Bioenergy via a Microbial Fuel Cell
SO ENVIRONMENTAL SCIENCE & TECHNOLOGY
LA English
DT Article
ID ELECTRICITY-GENERATION; ETHANOL; WATER; DEGRADATION; STILLAGE; XYLOSE
AB A biorefinery process typically uses about 4-10 times more water than the amount of biofuel generated. The wastewater produced in a biorefinery process contains residual sugars, 5-furfural, phenolics, and other pretreatment and fermentation byproducts. Treatment of the wastewater can reduce the need for fresh water and potentially add to the environmental benefits of the process. Use of microbial fuel cells (MFCs) for conversion of the complete range of phenolic compounds and furan aldehyde derivatives present in a postfermentation biorefinery stream is reported here. The consortium was capable of removing the molecules simultaneously with sugars, which were present at 2 orders of magnitude higher concentrations. Organic loading in a fed-batch MFC affected Coulombic efficiency, which decreased from 40% at 0.66 g/L loading to 1.8% at 66.4 g/L loading. Power density increased with loading reaching 1180 mW/m(2) at 5.3 g/L (8% dilution), but decreased thereafter. Excessive loading leads to poor electrogenic performance; therefore, operation of an MPG at an intermediate loading using dilution and recirculation of the process stream can enable effective treatment with bioenergy recovery.
C1 [Borole, Abhijeet P.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
[Borole, Abhijeet P.; Hamilton, Choo Y.] Univ Tennessee, Knoxville, TN USA.
[Schell, Daniel J.] Natl Renewable Energy Lab, Golden, CO USA.
RP Borole, AP (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
EM borolea@oml.gov
OI Borole, Abhijeet/0000-0001-8423-811X
FU U.S. Department of Energy Office of the Biomass Program; National
Renewable Energy Laboratory (NREL); Laboratory Directed Research and
Development Program of Oak Ridge National Laboratory (ORNL); U.S.
Department of Energy [DE AC05-00OR22725]
FX This research was sponsored by the U.S. Department of Energy Office of
the Biomass Program through an agreement with the National Renewable
Energy Laboratory (NREL) as well as the Laboratory Directed Research and
Development Program of Oak Ridge National Laboratory (ORNL), managed by
UT-Battelle, LLC, for the U.S. Department of Energy under Contract No.
DE AC05-00OR22725.
NR 24
TC 17
Z9 17
U1 2
U2 74
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 0013-936X
J9 ENVIRON SCI TECHNOL
JI Environ. Sci. Technol.
PD JAN 1
PY 2013
VL 47
IS 1
BP 642
EP 648
DI 10.1021/es3023495
PG 7
WC Engineering, Environmental; Environmental Sciences
SC Engineering; Environmental Sciences & Ecology
GA 066KS
UT WOS:000313220300082
PM 23194288
ER
PT J
AU Powers, RF
Busse, MD
McFarlane, KJ
Zhang, JW
Young, DH
AF Powers, Robert F.
Busse, Matt D.
McFarlane, Karis J.
Zhang, Jianwei
Young, David H.
TI Long-term effects of silviculture on soil carbon storage: does
vegetation control make a difference?
SO FORESTRY
LA English
DT Article
ID ORGANIC-MATTER REMOVAL; PONDEROSA PINE; MINERAL SOIL;
COMPETING-VEGETATION; NORTHERN CALIFORNIA; FOREST MANAGEMENT;
LOGGING-DEBRIS; UNITED-STATES; PRODUCTIVITY; PLANTATIONS
AB Forests and the soils beneath them are Earths largest terrestrial sinks for atmospheric carbon (C) and healthy forests provide a partial check against atmospheric rises in CO2. Consequently, there is global interest in crediting forest managers who enhance C retention. Interest centres on C acquisition and storage in trees. Less is directed to understorey management practices that affect early forest development. Even less is paid to the largest ecosystem reservoir of all the mineral soil. Understorey vegetation control is a common management practice to boost stand growth, but the consequence of this on ecosystem C storage is poorly understood. We addressed this by pooling data from five independent groups of long-term studies in the western US. Understorey control increased overstorey biomass universally, but C contents of the forest floor and top 30 cm of mineral soil largely were unaffected. Net soil C increment averaged 1.3 Mg C ha(1) year(1) in the first decade. We conclude that soil C storage is not affected adversely by vegetation management in forests under a Mediterranean climate. However, understorey shrubs can profoundly affect stand susceptibility to wildfire. We propose that C accounting systems be strengthened by assessing understorey management practices relative to wildfire risk.
C1 [Powers, Robert F.; Busse, Matt D.; Zhang, Jianwei] US Forest Serv, Pacific SW Res Stn, USDA, Redding, CA 96002 USA.
[McFarlane, Karis J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
RP Powers, RF (reprint author), US Forest Serv, Pacific SW Res Stn, USDA, 3644 Avtech Pkwy, Redding, CA 96002 USA.
EM rpowers@c-zone.net
OI McFarlane, Karis/0000-0001-6390-7863
FU USDA Forest Service; USDA Forest Service National Fire Plan;
Sierra-Cascade Intensive Forest Management Research Cooperative; Sierra
Pacific Industries
FX This work was funded primarily by congressional appropriations to the
USDA Forest Service. Garden of Eden findings reported by McFarlane et
al.23,24 were supported in part by grants from the USDA
Forest Service National Fire Plan, Sierra-Cascade Intensive Forest
Management Research Cooperative and Sierra Pacific Industries.
NR 50
TC 8
Z9 9
U1 1
U2 39
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0015-752X
J9 FORESTRY
JI Forestry
PD JAN
PY 2013
VL 86
IS 1
BP 47
EP 58
DI 10.1093/forestry/cps067
PG 12
WC Forestry
SC Forestry
GA 071UA
UT WOS:000313619300006
ER
PT J
AU Manning, VA
Pandelova, I
Dhillon, B
Wilhelm, LJ
Goodwin, SB
Berlin, AM
Figueroa, M
Freitag, M
Hane, JK
Henrissat, B
Holman, WH
Kodira, CD
Martin, J
Oliver, RP
Robbertse, B
Schackwitz, W
Schwartz, DC
Spatafora, JW
Turgeon, BG
Yandava, C
Young, S
Zhou, SG
Zeng, QD
Grigoriev, IV
Ma, LJ
Ciuffetti, LM
AF Manning, Viola A.
Pandelova, Iovanna
Dhillon, Braham
Wilhelm, Larry J.
Goodwin, Stephen B.
Berlin, Aaron M.
Figueroa, Melania
Freitag, Michael
Hane, James K.
Henrissat, Bernard
Holman, Wade H.
Kodira, Chinnappa D.
Martin, Joel
Oliver, Richard P.
Robbertse, Barbara
Schackwitz, Wendy
Schwartz, David C.
Spatafora, Joseph W.
Turgeon, B. Gillian
Yandava, Chandri
Young, Sarah
Zhou, Shiguo
Zeng, Qiandong
Grigoriev, Igor V.
Ma, Li-Jun
Ciuffetti, Lynda M.
TI Comparative Genomics of a Plant-Pathogenic Fungus, Pyrenophora
tritici-repentis, Reveals Transduplication and the Impact of Repeat
Elements on Pathogenicity and Population Divergence
SO G3-GENES GENOMES GENETICS
LA English
DT Article
DE wheat (Triticum aestivum); copy number variation; histone H3
transduplication; ToxA; ToxB; anastomosis
ID HOST-SELECTIVE TOXIN; BERBERINE BRIDGE ENZYME; NONRIBOSOMAL PEPTIDE
SYNTHETASES; BIOSYNTHETIC GENE-CLUSTER; INDUCED POINT MUTATIONS;
CELL-WALL DEGRADATION; TAN SPOT; PTR-TOXA; CAUSAL AGENT;
COCHLIOBOLUS-CARBONUM
AB Pyrenophora tritici-repentis is a necrotrophic fungus causal to the disease tan spot of wheat, whose contribution to crop loss has increased significantly during the last few decades. Pathogenicity by this fungus is attributed to the production of host-selective toxins ( HST), which are recognized by their host in a genotype-specific manner. To better understand the mechanisms that have led to the increase in disease incidence related to this pathogen, we sequenced the genomes of three P. tritici-repentis isolates. A pathogenic isolate that produces two known HSTs was used to assemble a reference nuclear genome of approximately 40 Mb composed of 11 chromosomes that encode 12,141 predicted genes. Comparison of the reference genome with those of a pathogenic isolate that produces a third HST, and a nonpathogenic isolate, showed the nonpathogen genome to be more diverged than those of the two pathogens. Examination of gene-coding regions has provided candidate pathogen-specific proteins and revealed gene families that may play a role in a necrotrophic lifestyle. Analysis of transposable elements suggests that their presence in the genome of pathogenic isolates contributes to the creation of novel genes, effector diversification, possible horizontal gene transfer events, identified copy number variation, and the first example of transduplication by DNA transposable elements in fungi. Overall, comparative analysis of these genomes provides evidence that pathogenicity in this species arose through an influx of transposable elements, which created a genetically flexible landscape that can easily respond to environmental changes.
C1 [Manning, Viola A.; Pandelova, Iovanna; Wilhelm, Larry J.; Figueroa, Melania; Holman, Wade H.; Spatafora, Joseph W.; Ciuffetti, Lynda M.] Oregon State Univ, Dept Bot & Plant Pathol, Corvallis, OR 97331 USA.
[Dhillon, Braham] Univ British Columbia, Dept Forest Sci, Vancouver, BC V6T 1Z4, Canada.
[Wilhelm, Larry J.] Oregon Reg Primate Res Ctr, Div Neurosci, Carbone Ferguson Labs, Beaverton, OR 97006 USA.
[Goodwin, Stephen B.] Purdue Univ, USDA ARS, W Lafayette, IN 47907 USA.
[Berlin, Aaron M.; Kodira, Chinnappa D.; Yandava, Chandri; Young, Sarah; Zeng, Qiandong; Ma, Li-Jun] Broad Inst, Cambridge, MA 02142 USA.
[Figueroa, Melania] Oregon State Univ, USDA ARS, Forage Seed & Cereal Res Unit, Corvallis, OR 97331 USA.
[Freitag, Michael] Oregon State Univ, Dept Biochem & Biophys, Corvallis, OR 97331 USA.
[Freitag, Michael; Ciuffetti, Lynda M.] Oregon State Univ, Ctr Genome Res & Biocomp, Corvallis, OR 97331 USA.
[Hane, James K.] CSIRO, Plant Ind, Ctr Environm & Life Sci, Floreat, WA 6014, Australia.
[Henrissat, Bernard] Aix Marseille Univ, CNRS, F-13288 Marseille 9, France.
[Kodira, Chinnappa D.] Roche 454, Branford, CT 06405 USA.
[Martin, Joel; Schackwitz, Wendy; Grigoriev, Igor V.] US DOE Joint Genome Inst, Walnut Creek, CA 94598 USA.
[Oliver, Richard P.] Curtin Univ Technol, Dept Environm & Agr, Australian Ctr Necrotroph Fungal Pathogens, Bentley, WA 6845, Australia.
[Robbertse, Barbara] NIH, Natl Ctr Biotechnol Informat, Natl Lib Med, Dept Hlth & Human Serv, Bethesda, MD 20894 USA.
[Schwartz, David C.; Zhou, Shiguo] Univ Wisconsin, UW Biotechnol Ctr, Dept Chem, Lab Mol & Computat Genome,Lab Genet, Madison, WI 53706 USA.
[Turgeon, B. Gillian] Cornell Univ, Dept Plant Pathol & Plant Microbe Biol, Ithaca, NY 14850 USA.
[Ma, Li-Jun] Univ Massachusetts, Dept Biochem & Mol Biol, Amherst, MA 01003 USA.
RP Ciuffetti, LM (reprint author), Oregon State Univ, Dept Bot & Plant Pathol, Corvallis, OR 97331 USA.
EM lijun@biochem.umass.edu; ciuffetL@science.oregonstate.edu
RI Hane, James/A-7062-2011; Henrissat, Bernard/J-2475-2012;
OI Hane, James/0000-0002-7651-0977; Ma, Li-Jun/0000-0002-2733-3708;
Goodwin, Stephen/0000-0001-5708-9729
FU National Science Foundation under a Minority Postdoctoral Research
Fellowship [0706881]; National Research Initiative of the U.S.
Department of Agriculture Cooperative State Research, Education and
Extension Service [2006-55600-16619]; Office of Science of the U.S.
Department of Energy [DE-AC02-05CH11231]
FX We thank Cedar Hesse and Jeffrey Kimbrel for helpful discussion about
bioinformatics and the Center of Genome Research and Biocomputing,
Oregon State University, Corvallis, Oregon, for biocomputing
infrastructure. We thank K. Cook, P. Martinez, and S. Ottum for
microscopy. We also thank the Colletotrichum genome project (PIs-Lisa
Vaillancourt, Michael Thon, and Marty Dickman) for sharing unpublished
data. Funding for M. Figueroa was provided by the National Science
Foundation under a Minority Postdoctoral Research Fellowship (0706881)
awarded in 2007. Sequencing of the reference strain was funded by the
National Research Initiative of the U.S. Department of Agriculture
Cooperative State Research, Education and Extension Service, grant
number (2006-55600-16619), and reviewed through the U.S. Department of
Agriculture/National Science Foundation Microbial Genome Sequencing
Project. Illumina sequencing work was conducted by the U.S. Department
of Energy Joint Genome Institute and supported by the Office of Science
of the U.S. Department of Energy (under Contract No. DE-AC02-05CH11231).
NR 190
TC 48
Z9 117
U1 3
U2 69
PU GENETICS SOCIETY AMERICA
PI BETHESDA
PA 9650 ROCKVILLE AVE, BETHESDA, MD 20814 USA
SN 2160-1836
J9 G3-GENES GENOM GENET
JI G3-Genes Genomes Genet.
PD JAN
PY 2013
VL 3
IS 1
BP 41
EP 63
DI 10.1534/g3.112.004044
PG 23
WC Genetics & Heredity
SC Genetics & Heredity
GA 070ZU
UT WOS:000313555200006
PM 23316438
ER
PT J
AU Mayes, M
Jagadamma, S
Ambaye, H
Petridis, L
Lauter, V
AF Mayes, Melanie
Jagadamma, Sindhu
Ambaye, Haile
Petridis, Loukas
Lauter, Valeria
TI Neutron reflectometry reveals the internal structure of organic
compounds deposited on aluminum oxide
SO GEODERMA
LA English
DT Article
DE Organic carbon; Soil mineral; Neutron reflectivity; Reflectometry;
Adsorption; Organo-mineral interface
ID HUMIC SUBSTANCES; MATTER FRACTIONS; IRON-OXIDE; SOIL; ADSORPTION;
REFLECTIVITY; DESORPTION; SURFACES; CARBON; MODEL
AB Organic carbon (OC) stabilization in soils plays a significant role in the global C cycle, therefore understanding the structure and function of the OC-soil mineral interface is of high importance. To study the interface, films of simple OC compounds and natural organic matter (NOM) were deposited onto a soil mineral analogue (Al2O3) using spin coating and were exposed to humidity. The thickness, density and structure of the films were studied using a depth-sensitive, nano-scale technique of neutron reflectometry. A single homogenous layer was observed when NOM and glucose (GL) were adsorbed onto Al2O3. However, when stearic acid (SA) was added to either NOM or GL separate layers attributed to SA and either NOM or GL were detected. The formation of distinct, immiscible layers is due to insolubility of SA with NOM and GL In contrast, GL and NOM are both water-soluble, and therefore soluble with each other, forming a homogenous layer on the mineral surface. Our results suggest that the extent of complex layering formed on the OC-mineral interface may depend on the relative solubility of the compounds. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Mayes, Melanie; Jagadamma, Sindhu] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA.
[Mayes, Melanie; Jagadamma, Sindhu] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
[Ambaye, Haile; Lauter, Valeria] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA.
[Petridis, Loukas] Oak Ridge Natl Lab, Div Biol Sci, Oak Ridge, TN 37831 USA.
RP Mayes, M (reprint author), Oak Ridge Natl Lab, Climate Change Sci Inst, POB 2008, Oak Ridge, TN 37831 USA.
EM mayesma@ornl.gov
RI Ambaye, Haile/D-1503-2016; Petridis, Loukas/B-3457-2009
OI Ambaye, Haile/0000-0002-8122-9952; Petridis, Loukas/0000-0001-8569-060X
FU U.S. Government [DE-AC05-00OR22725]; ORNL Laboratory Research and
Development Program (LDRD); Scientific User Facilities Division, Office
of Basic Energy Sciences, U.S. Department of Energy; U.S. Department of
Energy [DE-AC05-00OR22725]
FX The submitted manuscript has been authored by a contractor of the U.S.
Government under contract DE-AC05-00OR22725. Accordingly, the U.S.
Government retains a nonexclusive, royalty-free license to publish or
reproduce the published form of this contribution, or allow others to do
so, for U.S. Government purposes.; We thank Ilia Ivanov and Michael
Kilbey at the Center for Nanophase Materials Sciences (CNMS) at Oak
Ridge National Laboratory (ORNL) for their help with sample preparation,
and CNMS for access to facilities via a rapid access proposal. We
acknowledge two anonymous reviewers whose suggestions significantly
improved the manuscript This project is funded by the ORNL Laboratory
Research and Development Program (LDRD). Research at the ORNL Spallation
Neutron Source was sponsored by the Scientific User Facilities Division,
Office of Basic Energy Sciences, U.S. Department of Energy. ORNL is
managed by UT-Battelle, LLC, under contract DE-AC05-00OR22725 with the
U.S. Department of Energy.
NR 32
TC 5
Z9 7
U1 1
U2 35
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0016-7061
J9 GEODERMA
JI Geoderma
PD JAN
PY 2013
VL 192
BP 182
EP 188
DI 10.1016/j.geoderma.2012.07.025
PG 7
WC Soil Science
SC Agriculture
GA 065NJ
UT WOS:000313154900020
ER
PT J
AU Portenga, EW
Bierman, PR
Rizzo, DM
Rood, DH
AF Portenga, Eric W.
Bierman, Paul R.
Rizzo, Donna M.
Rood, Dylan H.
TI Low rates of bedrock outcrop erosion in the central Appalachian
Mountains inferred from in situ Be-10
SO GEOLOGICAL SOCIETY OF AMERICA BULLETIN
LA English
DT Article
ID FISSION-TRACK THERMOCHRONOLOGY; COSMOGENIC NUCLIDES; PASSIVE MARGIN;
HALF-LIFE; DENUDATION; BASIN; AL-26; SURFACES; VIRGINIA; HISTORY
AB Bedrock outcrops are common on central Appalachian Mountain ridgelines. Because these ridgelines define watersheds, the rate at which they erode influences the pace of landscape evolution. To estimate ridgeline erosion rates, we sampled 72 quartz-bearing outcrops from the Potomac and Susquehanna River Basins and measured in situ produced Be-10. Ridgeline erosion rates average 9 +/- 1 m m.y.(-1) (median = 6 m m.y.(-1)), similar to Be-10-derived rates previously reported for the region. The range of erosion rates we calculated reflects the wide distribution of samples we collected and the likely inclusion of outcrops affected by episodic loss of thick slabs and periglacial activity. Outcrops on main ridgelines erode slower than those on mountainside spur ridges because ridgelines are less likely to be covered by soil, which reduces the production rate of Be-10 and increases the erosion rate of rock. Ridgeline outcrops erode slower than drainage basins in the Susquehanna and Potomac River watersheds, suggesting a landscape in disequilibrium. Erosion rates are more similar for outcrops meters to tens of meters apart than those at greater distances, yet semivariogram analysis suggests that outcrop erosion rates in the same physiographic province are similar even though they are hundreds of kilometers apart. This similarity may reflect underlying lithological and/or structural properties common to each physiographic province. Average Be-10-derived outcrop erosion rates are similar to denudation rates determined by other means (sediment flux, fission-track thermochronology, [U-Th]/He dating), indicating that the pace of landscape evolution in the central Appalachian Mountains is slow, and has been since post-Triassic rifting events.
C1 [Portenga, Eric W.; Bierman, Paul R.] Univ Vermont, Dept Geol, Burlington, VT 05405 USA.
[Bierman, Paul R.] Univ Vermont, Rubenstein Sch Environm & Nat Resources, Burlington, VT 05405 USA.
[Rizzo, Donna M.] Univ Vermont, Coll Engn & Math Sci, Burlington, VT 05405 USA.
[Rood, Dylan H.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA.
[Rood, Dylan H.] Univ Calif Santa Barbara, Earth Res Inst, Santa Barbara, CA 93106 USA.
RP Portenga, EW (reprint author), Univ Glasgow, Sch Geog & Earth Sci, Glasgow G12 8QQ, Lanark, Scotland.
EM eporteng@uvm.edu
FU National Science Foundation [EAR-310208]; U.S. Geological Survey
[08ERSA0582]; U.S. Department of Energy at Lawrence Livermore National
Laboratory [DE-AC52-07NA27344]
FX We thank R. Harriett (Harpers Ferry National Historical Park), B.
Loncoski (Catoctin Mountain Park), B. Norden (Maryland Department of
Natural Resources), T. Collins (George Washington National Forest), L.
Tracey (Monongahela National Forest), S. Summers (West Virginia Division
of Natural Resources), and G. Blackmer (Pennsylvania Department of
Conservation and Natural Resources) for assistance in obtaining permits
and C. Trodick Jr. for his help in collecting samples. We also thank
Gregory Hancock and James Spotila for their thoughtful and constructive
comments and guidance throughout the review process. This work was
supported by National Science Foundation grant EAR-310208 and U.S.
Geological Survey grant 08ERSA0582 and was performed in part under the
auspices of the U.S. Department of Energy at Lawrence Livermore National
Laboratory under contract DE-AC52-07NA27344.
NR 62
TC 11
Z9 11
U1 3
U2 30
PU GEOLOGICAL SOC AMER, INC
PI BOULDER
PA PO BOX 9140, BOULDER, CO 80301-9140 USA
SN 0016-7606
J9 GEOL SOC AM BULL
JI Geol. Soc. Am. Bull.
PD JAN-FEB
PY 2013
VL 125
IS 1-2
BP 201
EP 215
DI 10.1130/B30559.1
PG 13
WC Geosciences, Multidisciplinary
SC Geology
GA 065FL
UT WOS:000313133800012
ER
PT J
AU Gall, B
Kovaleski, SD
VanGordon, JA
Norgard, P
Benwell, A
Kim, BH
Kwon, JW
Dale, GE
AF Gall, Brady
Kovaleski, Scott D.
VanGordon, James A.
Norgard, Peter
Benwell, Andrew
Kim, Baek Hyun
Kwon, Jae Wan
Dale, Gregory E.
TI Investigation of the Piezoelectric Effect as a Means to Generate X-Rays
SO IEEE TRANSACTIONS ON PLASMA SCIENCE
LA English
DT Article
DE Electron emission; piezoelectric effect; X-ray production
ID TRANSFORMER
AB The piezoelectric effect is analyzed as a means to produce X-rays. A mass of crystalline piezoelectric material is used to convert a low-voltage input electrical signal into a high-voltage output signal by storing energy in a longitudinally vibrating mechanical wave. Output energy is extracted in the form of a high-voltage electron beam using a field-emission diode mounted on the surface of the crystal. The electron beam produces X-rays via bremsstrahlung interactions with a metallic surface.
C1 [Gall, Brady; Kovaleski, Scott D.; VanGordon, James A.; Norgard, Peter; Kim, Baek Hyun; Kwon, Jae Wan] Univ Missouri, Dept Elect & Comp Engn, Columbia, MO 65211 USA.
[Benwell, Andrew] SLAC Natl Accelerator Lab, Electrodynam Dept, RFARED, Menlo Pk, CA 94025 USA.
[Dale, Gregory E.] Los Alamos Natl Lab, Accelerator & Operat Technol Div, High Power Electrodynam Grp, Los Alamos, NM 87541 USA.
RP Gall, B (reprint author), Univ Missouri, Dept Elect & Comp Engn, Columbia, MO 65211 USA.
EM kovaleskis@missouri.edu; abenwell@slac.stanford.edu; gedale@lanl.gov
OI Norgard, Peter/0000-0002-5332-5998; Kovaleski, Scott/0000-0002-5831-6388
FU Los Alamos National Laboratory; Qynergy Corporation; Office of Naval
Research
FX This work was supported in part by Los Alamos National Laboratory, by
Qynergy Corporation, and by the Office of Naval Research.
NR 27
TC 7
Z9 7
U1 0
U2 8
PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
PI PISCATAWAY
PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
SN 0093-3813
J9 IEEE T PLASMA SCI
JI IEEE Trans. Plasma Sci.
PD JAN
PY 2013
VL 41
IS 1
BP 106
EP 111
DI 10.1109/TPS.2012.2227250
PG 6
WC Physics, Fluids & Plasmas
SC Physics
GA 069HL
UT WOS:000313425800015
ER
PT J
AU Coen, JL
Cameron, M
Michalakes, J
Patton, EG
Riggan, PJ
Yedinak, KM
AF Coen, Janice L.
Cameron, Marques
Michalakes, John
Patton, Edward G.
Riggan, Philip J.
Yedinak, Kara M.
TI WRF-Fire: Coupled Weather-Wildland Fire Modeling with the Weather
Research and Forecasting Model
SO JOURNAL OF APPLIED METEOROLOGY AND CLIMATOLOGY
LA English
DT Article
ID DISCRETE FUEL-ELEMENTS; WIND-AIDED FIRESPREAD; GRASS FIRES; SPREAD;
DYNAMICS; BEHAVIOR; SIMULATIONS; FRONTS; GROWTH; ARRAYS
AB A wildland fire-behavior module, named WRF-Fire, was integrated into the Weather Research and Forecasting (WRF) public domain numerical weather prediction model. The fire module is a surface fire-behavior model that is two-way coupled with the atmospheric model. Near-surface winds from the atmospheric model are interpolated to a finer fire grid and are used, with fuel properties and local terrain gradients, to determine the fire's spread rate and direction. Fuel consumption releases sensible and latent heat fluxes into the atmospheric model's lowest layers, driving boundary layer circulations. The atmospheric model, configured in turbulence-resolving large-eddy-simulation mode, was used to explore the sensitivity of simulated fire characteristics such as perimeter shape, fire intensity, and spread rate to external factors known to influence fires, such as fuel characteristics and wind speed, and to explain how these external parameters affect the overall fire properties. Through the use of theoretical environmental vertical profiles, a suite of experiments using conditions typical of the daytime convective boundary layer was conducted in which these external parameters were varied around a control experiment. Results showed that simulated fires evolved into the expected bowed shape because of fire-atmosphere feedbacks that control airflow in and near fires. The coupled model reproduced expected differences in fire shapes and heading-region fire intensity among grass, shrub, and forest-litter fuel types; reproduced the expected narrow, rapid spread in higher wind speeds; and reproduced the moderate inhibition of fire spread in higher fuel moistures. The effects of fuel load were more complex: higher fuel loads increased the heat flux and fire-plume strength and thus the inferred fire effects but had limited impact on spread rate.
C1 [Coen, Janice L.; Patton, Edward G.] Natl Ctr Atmospher Res, Boulder, CO 80301 USA.
[Cameron, Marques] Natl Ctr Atmospher Res, Woodbridge, VA USA.
[Michalakes, John] Natl Renewable Energy Lab, Golden, CO USA.
[Riggan, Philip J.] US Forest Serv, USDA, Pacific SW Res Stn, Riverside, CA USA.
[Yedinak, Kara M.] Washington State Univ, Dept Civil & Environm Engn, Pullman, WA 99164 USA.
RP Coen, JL (reprint author), Natl Ctr Atmospher Res, POB 3000, Boulder, CO 80301 USA.
EM janicec@ucar.edu
RI Patton, Edward/K-3607-2012;
OI Patton, Edward/0000-0001-5431-9541
FU National Science Foundation [0324910, 0421498, 0835598]; University
Corporation for Atmospheric Research's Significant Opportunities in
Atmospheric Research and Science (SOARS) program
FX The National Center for Atmospheric Research is sponsored by the
National Science Foundation.; This material is based upon work supported
by the National Science Foundation under Awards 0324910, 0421498, and
0835598. The National Center for Atmospheric Research (NCAR) is
sponsored by the National Science Foundation. Any opinions, findings,
and conclusions or recommendations expressed in this material are those
of the authors and do not necessarily reflect the views of the National
Science Foundation. Marques Cameron was supported by the University
Corporation for Atmospheric Research's Significant Opportunities in
Atmospheric Research and Science (SOARS) program. WRF, including the
WRF-Fire physics module, is available as public domain software at
http://www.wrf-model.org. Contributions to WRF-Fire came from numerous
individuals at NCAR, the U. S. Department of Agriculture Forest Service,
the Australian Bureau of Meteorology, and the University of Colorado at
Denver. We thank Peter Sullivan for helpful discussions during this
work. We thank Alan Norton of NCAR's Computational & Information Systems
Laboratory (CISL) for help with visualizations using VAPOR.
NR 61
TC 27
Z9 27
U1 2
U2 42
PU AMER METEOROLOGICAL SOC
PI BOSTON
PA 45 BEACON ST, BOSTON, MA 02108-3693 USA
SN 1558-8424
J9 J APPL METEOROL CLIM
JI J. Appl. Meteorol. Climatol.
PD JAN
PY 2013
VL 52
IS 1
BP 16
EP 38
DI 10.1175/JAMC-D-12-023.1
PG 23
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA 071BH
UT WOS:000313559900003
ER
PT J
AU Liu, MKP
Hawkins, N
Ritchie, AJ
Ganusov, VV
Whale, V
Brackenridge, S
Li, H
Pavlicek, JW
Cai, FP
Rose-Abrahams, M
Treurnicht, F
Hraber, P
Riou, C
Gray, C
Ferrari, G
Tanner, R
Ping, LH
Anderson, JA
Swanstrom, R
Chavi, CB
Cohen, M
Karim, SSA
Haynes, B
Borrow, P
Perelson, AS
Shaw, GM
Hahn, BH
Williamson, C
Korber, BT
Gao, F
Self, S
McMichael, A
Goonetilleke, N
AF Liu, Michael K. P.
Hawkins, Natalie
Ritchie, Adam J.
Ganusov, Vitaly V.
Whale, Victoria
Brackenridge, Simon
Li, Hui
Pavlicek, Jeffrey W.
Cai, Fangping
Rose-Abrahams, Melissa
Treurnicht, Florette
Hraber, Peter
Riou, Catherine
Gray, Clive
Ferrari, Guido
Tanner, Rachel
Ping, Li-Hua
Anderson, Jeffrey A.
Swanstrom, Ronald
Chavi, Core B.
Cohen, Myron
Karim, Salim S. Abdool
Haynes, Barton
Borrow, Persephone
Perelson, Alan S.
Shaw, George M.
Hahn, Beatrice H.
Williamson, Carolyn
Korber, Bette T.
Gao, Feng
Self, Steve
McMichael, Andrew
Goonetilleke, Nilu
TI Vertical T cell immunodominance and epitope entropy determine HIV-1
escape
SO JOURNAL OF CLINICAL INVESTIGATION
LA English
DT Article
ID HUMAN-IMMUNODEFICIENCY-VIRUS; HLA CLASS-I; PRIMARY INFECTION; CTL
ESCAPE; VIRAL LOAD; LYMPHOCYTE RESPONSE; MAJOR DETERMINANTS; TYPE-1
INFECTION; AUTOLOGOUS VIRUS; IMMUNE CONTROL
AB HIV-1 accumulates mutations in and around reactive epitopes to escape recognition and killing by CD8(+) T cells. Measurements of HIV-1 time to escape should therefore provide information on which parameters are most important for T cell-mediated in vivo control of HIV-1. Primary HIV-1 specific T cell responses were fully mapped in 17 individuals, and the time to virus escape, which ranged from days to years, was measured for each epitope. While higher magnitude of an individual T cell response was associated with more rapid escape, the most significant T cell measure was its relative immunodominance measured in acute infection. This identified subject-level or "vertical" immunodominance as the primary determinant of in vivo CD8(+) T cell pressure in HIV-1 infection. Conversely, escape was slowed significantly by lower population variability, or entropy, of the epitope targeted. Immunodominance and epitope entropy combined to explain half of all the variability in time to escape. These data explain how CD8(+) T cells can exert significant and sustained HIV-1 pressure even when escape is very slow and that within an individual, the impacts of other T cell factors on HIV-1 escape should be considered in the context of immunodominance.
C1 [Liu, Michael K. P.; Ritchie, Adam J.; Whale, Victoria; Brackenridge, Simon; Tanner, Rachel; McMichael, Andrew; Goonetilleke, Nilu] Univ Oxford, Weatherall Inst Mol Med, Oxford OX3 9DS, England.
[Hawkins, Natalie; Self, Steve] Univ Washington, Stat Ctr HIV AIDS Res & Prevent SCHARP, Seattle, WA 98195 USA.
[Ganusov, Vitaly V.] Univ Tennessee, Dept Microbiol, Knoxville, TN 37996 USA.
[Li, Hui; Shaw, George M.; Hahn, Beatrice H.] Univ Penn, Perelman Sch Med, Philadelphia, PA 19104 USA.
[Pavlicek, Jeffrey W.; Cai, Fangping; Ferrari, Guido; Haynes, Barton; Gao, Feng] Duke Univ, Duke Univ Med Res, Durham, NC USA.
[Rose-Abrahams, Melissa; Treurnicht, Florette; Williamson, Carolyn] Univ Cape Town, Fac Hlth Sci, Div Med Virol, ZA-7925 Cape Town, South Africa.
[Hraber, Peter; Perelson, Alan S.; Korber, Bette T.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA.
[Riou, Catherine; Gray, Clive] Univ Cape Town, Fac Hlth Sci, Inst Infect Dis & Mol Med, ZA-7925 Cape Town, South Africa.
[Ping, Li-Hua; Anderson, Jeffrey A.; Swanstrom, Ronald] Univ N Carolina, UNC Ctr AIDS Res, Chapel Hill, NC USA.
[Ping, Li-Hua; Anderson, Jeffrey A.; Swanstrom, Ronald] Univ N Carolina, Lineberger Comprehens Canc Ctr, Chapel Hill, NC 27599 USA.
[Anderson, Jeffrey A.] Univ N Carolina, Sch Med, Div Infect Dis, Chapel Hill, NC USA.
[Swanstrom, Ronald] Univ N Carolina, Dept Biochem & Biophys, Chapel Hill, NC USA.
[Cohen, Myron] Univ N Carolina, HIV Prevent Trials Unit, Chapel Hill, NC USA.
[Karim, Salim S. Abdool] Univ KwaZulu Natal, Ctr AIDS Programme Res S Africa, Durban, South Africa.
[Borrow, Persephone] Univ Oxford, Div Expt Med, Nuffield Dept Clin Med, Oxford OX3 9DS, England.
[Perelson, Alan S.; Korber, Bette T.] Santa Fe Inst, Santa Fe, NM 87501 USA.
RP Goonetilleke, N (reprint author), Univ Oxford, John Radcliffe Hosp, Weatherall Inst Mol Med, Headley Way, Oxford OX3 9DS, England.
EM nilu.goonetilleke@ndm.ox.ac.uk
RI Abdool Karim, Salim Safurdeen/N-5947-2013; Ferrari, Guido/A-6088-2015;
OI Abdool Karim, Salim Safurdeen/0000-0002-4986-2133; ,
Carolyn/0000-0003-0125-1226; Ganusov, Vitaly/0000-0001-6572-1691;
Korber, Bette/0000-0002-2026-5757; Hraber, Peter/0000-0002-2920-4897
FU Center for HIV/AIDS Vaccine Immunology [AI067854]; Medical Research
Council Human Immunology Unit, the NIH Research Oxford Biomedical
Research Centre
FX We thank CHAVI and Duke management, particularly Kelly Soderberg,
Jennifer Kirchnerr, and Marybeth McCauley for study coordination; A.
Williams, C. Margaret, C. deBoer, S.C. Heeti, and R. Thomas of SCHARP
for database support; J. Roberts for administrative support; T. Rostron
for HLA typing; and K. diGleria and Z. Yu for peptide synthesis. This
work was supported by the Center for HIV/AIDS Vaccine Immunology grant
AI067854. Additional support came from the Medical Research Council
Human Immunology Unit, the NIH Research Oxford Biomedical Research
Centre. P. Borrow and A.J. McMichael are Jenner Institute Investigators.
NR 75
TC 72
Z9 72
U1 0
U2 20
PU AMER SOC CLINICAL INVESTIGATION INC
PI ANN ARBOR
PA 35 RESEARCH DR, STE 300, ANN ARBOR, MI 48103 USA
SN 0021-9738
EI 1558-8238
J9 J CLIN INVEST
JI J. Clin. Invest.
PD JAN
PY 2013
VL 123
IS 1
BP 380
EP 393
DI 10.1172/JCI65330
PG 14
WC Medicine, Research & Experimental
SC Research & Experimental Medicine
GA 071MV
UT WOS:000313598500041
PM 23221345
ER
PT J
AU Kreuzer, HW
West, JB
Ehleringer, JR
AF Kreuzer, Helen W.
West, Jason B.
Ehleringer, James R.
TI Forensic Applications of Light-Element Stable Isotope Ratios of Ricinus
communis Seeds and Ricin Preparations
SO JOURNAL OF FORENSIC SCIENCES
LA English
DT Article
DE forensic science; ricin; castor; Ricinus communis; stable isotope;
sample matching; forensic signature
ID MASS-SPECTROMETRY; CARBON; OXYGEN; STRONTIUM; CELLULOSE; WATER;
DISCRIMINATION; FRACTIONATION; INFORMATION; METABOLITES
AB Seeds of the castor plant Ricinus communis are of forensic interest because they are the source of the poison ricin. We tested whether stable isotope ratios of castor seeds and ricin preparations can be used as a forensic signature. We collected over 300 castor seed samples worldwide and measured the C, N, O, and H isotope ratios of the whole seeds and oil. We prepared ricin by three different procedures, acetone extraction, salt precipitation, and affinity chromatography, and compared their isotope ratios to those of the source seeds. The N isotope ratios of the ricin samples and source seeds were virtually identical. Therefore, N isotope ratios can be used to correlate ricin prepared by any of these methods to source seeds. Further, stable isotope ratios distinguished >99% of crude and purified ricin protein samples in pairwise comparison tests. Stable isotope ratios therefore constitute a valuable forensic signature for ricin preparations.
C1 [Kreuzer, Helen W.; West, Jason B.; Ehleringer, James R.] Univ Utah, Dept Biol, Salt Lake City, UT 84112 USA.
RP Kreuzer, HW (reprint author), Pacific NW Natl Lab, 999 Battelle Blvd,MSIN P7-50, Richland, WA 99352 USA.
EM Helen.Kreuzer@pnnl.gov
FU Federal Bureau of Investigation [BAA-0034104]; Laboratory Directed
Research and Development Program at Pacific Northwest National
Laboratory; U.S. Department of Energy [DE-AC05-76RL01830]; National
Science Foundation [0743543]
FX This work was funded by the Federal Bureau of Investigation, BAA
Solicitation Number: BAA-0034104, Interest Area 103. H. W. K. also
received support from the Laboratory Directed Research and Development
Program at Pacific Northwest National Laboratory, a multiprogram
laboratory operated by Battelle for the U.S. Department of Energy under
Contract DE-AC05-76RL01830. Funding from the National Science Foundation
(Grant no. 0743543) to J.B.W. provided partial support for this work.
NR 54
TC 3
Z9 3
U1 1
U2 27
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0022-1198
J9 J FORENSIC SCI
JI J. Forensic Sci.
PD JAN
PY 2013
VL 58
SU 1
SI SI
BP S43
EP S51
DI 10.1111/1556-4029.12000
PG 9
WC Medicine, Legal
SC Legal Medicine
GA 070YK
UT WOS:000313550400007
PM 23130759
ER
PT J
AU Hehlen, MP
Greco, RR
Rellergert, WG
Sullivan, ST
DeMille, D
Jackson, RA
Hudson, ER
Torgerson, JR
AF Hehlen, Markus P.
Greco, Richard R.
Rellergert, Wade G.
Sullivan, Scott T.
DeMille, David
Jackson, Robert A.
Hudson, Eric R.
Torgerson, Justin R.
TI Optical spectroscopy of an atomic nucleus: Progress toward direct
observation of the Th-229 isomer transition
SO JOURNAL OF LUMINESCENCE
LA English
DT Article; Proceedings Paper
CT 16th International conference on luminescence and optical spectroscopy
of condensed matter
CY JUN 27-JUL 01, 2011
CL Ann Arbor, MI
DE Vacuum ultraviolet luminescence spectroscopy; Nuclear isomer; Nuclear
clock; Thorium isomer transition; Fluoride crystal
ID FLUORIDE; CRYSTALS; DECAY; ASTRO-E2; LICAALF6; EMISSION; LISRALF6; STATE
AB The nucleus of the thorium-229 isotope possesses a first excited nuclear state (Th-229m) at an exceptionally low energy of 7.8 +/- 0.5 eV above the nuclear ground state (Th-229g), as determined by earlier indirect measurements. This is the only nuclear excited state known that is within the range of optical spectroscopy. This paper reports progress toward detecting the Th-229m state directly by luminescence spectroscopy in the vacuum ultraviolet spectral region. The estimated natural linewidth of the Th-229g <-> Th-229m isomer transition of 2 pi x 0.1 to 2 pi x 10 mHz is expected to broaden to similar to 10 kHz for Th-229(4+) doped into a suitable crystal. The factors governing the choice of crystal system and the substantial challenges in acquiring a sufficiently large quantity of Th-229 are discussed. We show that the Th-229g <-> Th-229m transition energy can be identified to within 0.1 nm by luminescence excitation and luminescence spectroscopy using the Advanced Light Source (ALS) at Lawrence Berkeley National Laboratory. This would open the door for subsequent laser-based measurements of the isomer transition and future applications of Th-229 in nuclear clocks. We also show that U-233-doped materials should produce an intrinsic, continuous, and sufficiently high rate of Th-229m -> Th-229g luminescence and could be a useful aid in the initial direct search of the isomer transition. Published by Elsevier B.V.
C1 [Hehlen, Markus P.; Greco, Richard R.; Torgerson, Justin R.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Rellergert, Wade G.; Sullivan, Scott T.; Hudson, Eric R.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA.
[DeMille, David] Yale Univ, Dept Phys, New Haven, CT 06511 USA.
[Jackson, Robert A.] Keele Univ, Sch Phys & Geog Sci, Keele ST5 5BG, Staffs, England.
RP Hehlen, MP (reprint author), Los Alamos Natl Lab, Mailstop E549, Los Alamos, NM 87545 USA.
EM hehlen@lanl.gov
FU US DOE [DE-AC0205CH11231]; UCLRP [09-LR-04-120497-HUDE]; Los Alamos
National Laboratory LDRD program; DARPA; ARO [W911NF-11-1-0369]
FX The ALS is supported by the US DOE under Contract no. DE-AC0205CH11231.
This work was supported by UCLRP Grant no. 09-LR-04-120497-HUDE and the
Los Alamos National Laboratory LDRD program. UCLA also acknowledges
support from DARPA and the ARO under grant no. W911NF-11-1-0369. UCLA
also acknowledges support from DARPA and the ARO under grant no.
W911NF-11-1-0369.
NR 33
TC 19
Z9 19
U1 0
U2 30
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0022-2313
EI 1872-7883
J9 J LUMIN
JI J. Lumines.
PD JAN
PY 2013
VL 133
BP 91
EP 95
DI 10.1016/j.jlumin.2011.09.037
PG 5
WC Optics
SC Optics
GA 070AK
UT WOS:000313478000020
ER
PT J
AU Yukihara, EG
Milliken, ED
Oliveira, LC
Orante-Barron, VR
Jacobsohn, LG
Blair, MW
AF Yukihara, E. G.
Milliken, E. D.
Oliveira, L. C.
Orante-Barron, V. R.
Jacobsohn, L. G.
Blair, M. W.
TI Systematic development of new thermoluminescence and optically
stimulated luminescence materials
SO JOURNAL OF LUMINESCENCE
LA English
DT Article; Proceedings Paper
CT 16th International conference on luminescence and optical spectroscopy
of condensed matter
CY JUN 27-JUL 01, 2011
CL Ann Arbor, MI
DE Thermoluminescence; Optically Stimulated Luminescence; Solution
Combustion Synthesis; Radioluminescence
ID OSL NEUTRON DOSIMETERS; COMBUSTION SYNTHESIS; COMPUTED-TOMOGRAPHY;
DETECTORS; PHOTOLUMINESCENCE; OXYORTHOSILICATE; NANOPHOSPHORS;
NANOCRYSTALS; PROFILES; OXIDES
AB This paper presents an overview of a systematic study to develop new thermoluminescence (TL) and optically stimulated luminescence (OSL) materials using solution combustion synthesis (SCS) for applications such as personal OSL dosimetry, 2D dose mapping, and temperature sensing. A discussion on the material requirements for these applications is included. We present X-ray diffraction (XRD) data on single phase materials obtained with SCS, as well as radioluminescence (RL), TL and OSL data of lanthanide-doped materials. The results demonstrate the possibility of producing TL and OSL materials with sensitivity similar to or approaching those of commercial TL and OSL materials used in dosimetry (e.g., LiF:Mg,Ti and Al2O3:C) using SCS. The results also show that the luminescence properties can be improved by Li co-doping and annealing. The presence of an atypical TL background and anomalous fading are discussed and deserve attention in future investigations. We hope that these preliminary results on the use of SCS for production of TL and OSL materials are helpful to guide future efforts towards the development of new luminescence materials for different applications. (c) 2011 Elsevier B.V. All rights reserved.
C1 [Yukihara, E. G.; Milliken, E. D.; Oliveira, L. C.] Oklahoma State Univ, Dept Phys, Stillwater, OK 74078 USA.
[Orante-Barron, V. R.] Univ Sonora, Dept Invest Polimeros & Mat, Hermosillo 83000, Sonora, Mexico.
[Jacobsohn, L. G.] Clemson Univ, COMSET, Clemson, SC USA.
[Jacobsohn, L. G.] Clemson Univ, Sch Mat Sci & Engn, Clemson, SC USA.
[Blair, M. W.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA.
RP Yukihara, EG (reprint author), Oklahoma State Univ, Dept Phys, Stillwater, OK 74078 USA.
EM eduardo.yukihara@okstate.edu
RI Yukihara, Eduardo/F-1345-2014;
OI Yukihara, Eduardo/0000-0002-4615-6698; Jacobsohn,
Luiz/0000-0001-8991-3903
FU Oklahoma Center for the Advancement of Science and Technology (OCAST)
through OHRS [HR09-104]; US Defense Threat Reduction Agency (DTRA)
[HDTRA1-10-1-0007]
FX The authors thank Jim Puckette (Boone Pickens School of Geology,
Oklahoma State University, Stillwater, OK) for the use of the Phillips
Analytical X-ray diffractometer, and Gregoire Denis for discussions and
suggestions. This work was supported by the Oklahoma Center for the
Advancement of Science and Technology (OCAST) through OHRS award project
number HR09-104, and by the US Defense Threat Reduction Agency (DTRA)
through contract HDTRA1-10-1-0007.
NR 47
TC 29
Z9 30
U1 8
U2 72
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0022-2313
EI 1872-7883
J9 J LUMIN
JI J. Lumines.
PD JAN
PY 2013
VL 133
BP 203
EP 210
DI 10.1016/j.jlumin.2011.12.018
PG 8
WC Optics
SC Optics
GA 070AK
UT WOS:000313478000043
ER
PT J
AU Cook, JB
Kim, C
Xu, LP
Cabana, J
AF Cook, John B.
Kim, Chunjoong
Xu, Linping
Cabana, Jordi
TI The Effect of Al Substitution on the Chemical and Electrochemical Phase
Stability of Orthorhombic LiMnO2
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID RECHARGEABLE LITHIUM BATTERIES; MANGANESE OXIDE CATHODES; LI-ION
BATTERIES; LAYERED LIMNO2; INTERCALATION COMPOUNDS; HYDROTHERMAL
SYNTHESIS; NEUTRON-DIFFRACTION; STACKING-FAULTS; SPINEL; TEMPERATURE
AB LiMnO2 is of interest as positive electrode material in Li-ion batteries because of its high theoretical specific capacity, low material cost and toxicity. However, this material suffers from a cycling-induced transformation from a layered crystal structure to a spinel-like that induces a reduction in specific capacity during the first few cycles. Computational predictions suggested this drawback could be overcome by aluminum substitution for manganese. Using a hydrothermal synthesis method, extensive aluminum substitution in o-LiMnO2 was achieved. Even at such high levels, preservation of the orthorhombic over the monoclinic polytype was found. This strategy was unsuccessful in preventing the structural evolution of the layered to a spinel phase during electrochemical cycling, as evidenced by in situ synchrotron X-ray diffraction for a material with 25% aluminum. This sample showed the best cycling performance with a first charge capacity and coulombic efficiency of 160 mAh/g and similar to 100%, respectively. The structural transformation during cycling was correlated with a rapid decay of specific capacity over ten cycles, for a retention of 67%. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.048301jes] All rights reserved.
C1 [Cook, John B.; Kim, Chunjoong; Xu, Linping; Cabana, Jordi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
[Cook, John B.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
RP Cook, JB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
EM jcabana@lbl.gov
RI Cabana, Jordi/G-6548-2012; Cook, John/J-3730-2016
OI Cabana, Jordi/0000-0002-2353-5986; Cook, John/0000-0002-2886-3276
FU Assistant Secretary for Energy Efficiency and Renewable Energy, Office
of Vehicle Technologies of the U.S. Department of Energy
[DE-AC02-05CH11231]; LBNL through Community College Internship program
from Department of Energy
FX This work was supported by the Assistant Secretary for Energy Efficiency
and Renewable Energy, Office of Vehicle Technologies of the U. S.
Department of Energy under Contract No. DE-AC02-05CH11231, as part of
the Batteries for Advanced Transportation Technologies (BATT) Program.
Portions of this research were carried out at the Stanford Synchrotron
Radiation Lightsource, a Directorate of SLAC National Accelerator
Laboratory and an Office of Science User Facility operated for the U.S.
Department of Energy Office of Science by Stanford University. JBC was
partially supported by LBNL through the Community College Internship
program from the Department of Energy. The authors thank Dr. Kristin A.
Persson, Michael Kocher and Marca M. Doeff (LBNL, USA), as well as Kerry
Wang (Rice University, USA) for useful discussions. Dr. Doeff is also
acknowledged for providing access to laboratory facilities.
NR 58
TC 8
Z9 9
U1 6
U2 100
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 1
BP A46
EP A52
DI 10.1149/2.048301jes
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071GM
UT WOS:000313578400007
ER
PT J
AU Dubarry, M
Truchot, C
Liaw, BY
Gering, K
Sazhin, S
Jamison, D
Michelbacher, C
AF Dubarry, Matthieu
Truchot, Cyril
Liaw, Bor Yann
Gering, Kevin
Sazhin, Sergiy
Jamison, David
Michelbacher, Christopher
TI Evaluation of Commercial Lithium-Ion Cells Based on Composite Positive
Electrode for Plug-In Hybrid Electric Vehicle Applications III. Effect
of Thermal Excursions without Prolonged Thermal Aging
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LOW-TEMPERATURE PERFORMANCE; ELEVATED-TEMPERATURES; NONAQUEOUS SOLVENTS;
GRAPHITE ELECTRODE; CHARGED CATHODES; LIMITING FACTORS; BATTERIES;
POWER; DEGRADATION; IMPEDANCE
AB Understanding the behavior of lithium-ion batteries exposed to thermal excursion is of great interest to plug-in hybrid electric vehicle (PHEV) applications, because vehicles often endure wide weather conditions in operation. Here we investigate a composite {LixMn(2)O(4) + LixNi(1/3)Mn(1/3)Co(1/3)O(2)}-based commercial cell design to assess performance and degradation under thermal excursion from 25 degrees C; through -20 degrees C, -5 degrees C, 10 degrees C, 25 degrees C, 40 degrees C, and 60 degrees C; to 25 degrees C. In each isothermal regime, a reference performance test with charge and discharge cycles at C/25, C/5, C/2, 1C, and 2C is conducted to quantify cell capacity, rate capability, and other performance variations. The capacity fade caused by the thermal excursion is attributed to origins including loss of active material, degradation in reaction kinetics, and the ohmic resistance increases. Using electrochemical inference techniques, we found that thermal excursion in the range of -5 degrees C to 40 degrees C is benign to capacity fade. Exposure to -20 degrees C and 60 degrees C respectively leads to irreversible fade. The capacity fade at -20 degrees C induced Li inventory loss and did not cause kinetic degradation, whereas the exposure at 60 degrees C resulted in degradation in reaction kinetics. The evaluation protocols and results are helpful in assisting the study of path dependence of cell degradation in thermal aging. (C) 2012 The Electrochemical Society. [DOI:10.1149/2.063301jes] All rights reserved.
C1 [Dubarry, Matthieu; Truchot, Cyril; Liaw, Bor Yann] Univ Hawaii Manoa, Hawaii Nat Energy Inst, SOEST, Honolulu, HI 96822 USA.
[Gering, Kevin; Sazhin, Sergiy; Jamison, David; Michelbacher, Christopher] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Dubarry, M (reprint author), Univ Hawaii Manoa, Hawaii Nat Energy Inst, SOEST, Honolulu, HI 96822 USA.
EM bliaw@hawaii.edu
RI Dubarry, Matthieu/B-4333-2012
OI Dubarry, Matthieu/0000-0002-3228-1834
FU U.S. Department of Energy, the Energy Efficiency and Renewable Energy
Office (EERE) [DE-AC07-05ID14517]
FX The authors thank the funding support from the U.S. Department of
Energy, the Energy Efficiency and Renewable Energy Office (EERE), under
the Advanced Battery Research (ABR) program (Contract No.
DE-AC07-05ID14517).
NR 38
TC 16
Z9 20
U1 5
U2 79
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 1
BP A191
EP A199
DI 10.1149/2.063301jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071GM
UT WOS:000313578400027
ER
PT J
AU Kim, D
Sandi, G
Croy, JR
Gallagher, KG
Kang, SH
Lee, E
Slater, MD
Johnson, CS
Thackeray, MM
AF Kim, Donghan
Sandi, Giselle
Croy, Jason R.
Gallagher, Kevin G.
Kang, Sun-Ho
Lee, Eungje
Slater, Michael D.
Johnson, Christopher S.
Thackeray, Michael M.
TI Composite 'Layered-Layered-Spinel' Cathode Structures for Lithium-Ion
Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID MANGANESE OXIDE ELECTRODES; LI-ION; HIGH-CAPACITY; NEUTRON-DIFFRACTION;
LICOO2 CATHODE; CO ELECTRODES; NI; MN; LIMNO2; MG
AB The concept of embedding a spinel component in high capacity, composite xLi(2)MnO(3)center dot(1-x)LiMO2 (M = Mn, Ni) 'layered-layered' structures to improve their electrochemical properties and cycling stability has been exploited. In this paper, we report the preparation and electrochemical characterization of three-component 'layered-layered-spinel' electrodes, synthesized by lowering the lithium content of a parent 'layered-layered' 0.3Li(2)MnO(3)center dot 0.7LiMn(0.5)Ni(0.5)O(2) material while maintaining a Mn: Ni ratio of 0.65:0.35; such compounds can be designated generically by the system, LixMn(0.65)Ni(0.35)O(y), for which the end members are 0.3Li(2)MnO(3)center dot 0.7LiMn(0.5)Ni(0.5)O(2) (x = 1.3; y = 2.3), in which the average manganese and nickel oxidation states are 4+ and 2+, respectively, and LiMn1.3Ni0.7O4 (x = 0.5; y = 2) in which the corresponding average oxidation states are expected to lie between 4+ and 3.77+ for Mn, and 2.57+ and 3+ for Ni, respectively. For this study, compounds with a lithium content of x = 1.3, i.e., the parent 'layered-layered' composition, and 1.25 were selected for detailed and comparative investigation, the latter value corresponding to a targeted spinel content of 6%. The beneficial effects of 1) using Mg2+ as a dopant ion and 2) treating the electrode particle surface with an acidic solution of AlF3 to enhance cycling stability, reduce first-cycle capacity loss, and to slow voltage decay on cycling are discussed. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.049301jes] All rights reserved.
C1 [Kim, Donghan; Sandi, Giselle; Croy, Jason R.; Gallagher, Kevin G.; Kang, Sun-Ho; Lee, Eungje; Slater, Michael D.; Johnson, Christopher S.; Thackeray, Michael M.] Argonne Natl Lab, Electrochem Energy Storage Dept, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Kim, D (reprint author), Argonne Natl Lab, Electrochem Energy Storage Dept, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM thackeray@anl.gov
RI Slater, Michael/D-5388-2012
FU Office of Vehicle Technologies, Office of Energy Efficiency and
Renewable Energy of the U.S. Department of Energy; Argonne, a U.S.
Department of Energy Office of Science laboratory [DE-AC02-06CH11357]
FX This work was supported by the Office of Vehicle Technologies, Office of
Energy Efficiency and Renewable Energy of the U.S. Department of Energy.
Bonil Koo and Soongu Kwon (Center of Nanoscale Materials (CNM), Argonne
National Laboratory) are thanked for collecting the TEM/SEM image data.
Facilities at CNM are supported by the U.S. Department of Energy, Office
of Science, Office of Basic Energy Sciences.; The submitted manuscript
has been created by UChicago Argonne, LLC, Operator of Argonne National
Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of
Science laboratory, is operated under Contract No. DE-AC02-06CH11357.
The 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 39
TC 57
Z9 57
U1 13
U2 267
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 1
BP A31
EP A38
DI 10.1149/2.049301jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071GM
UT WOS:000313578400005
ER
PT J
AU Johnson, A
Merilis, G
Hastings, J
Palmer, ME
Fitts, JP
Chidambaram, D
AF Johnson, Ashley
Merilis, Giorvanni
Hastings, Jason
Palmer, M. Elizabeth
Fitts, Jeffrey P.
Chidambaram, Dev
TI Reductive Degradation of Organic Compounds Using Microbial
Nanotechnology
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID SULFATE-REDUCING BACTERIA; FE-0/AIR PROCESS; IDENTIFICATION;
NANOPARTICLES; AZOREDUCTASE; PARTICLES; PALLADIUM; AZO;
PHOTODEGRADATION; TIO2
AB Members of the genus Clostridia can reduce Pd(II) ions to form metallic Pd nanoparticles (bio-Pd). Cultures of C. pasteurianum BC1 were used to generate bio-Pd, which is primarily formed on the microbial cell wall. Batch experiments using C. pasteurianum BC1 cells loaded with bio-Pd showed efficient reduction of the organic azo dyes, methyl orange and Evans blue, while little reduction of dyes was observed in control experiments using Pd-containing heat-killed microbial cultures or Pd-free viable bacterial cultures. Degradation of azo dyes was found to occur via reductive hydrogenation of the azo-linkage. Molecular hydrogen, which is concomitantly generated by C. pasteurianum, is used in the reduction reaction. The process described in this study is a potentially viable alternative to current groundwater and wastewater treatment technologies that fail to adequately degrade the large quantities of hazardous spent textile dyes that are discharged into the environment each year. (C) 2012 The Electrochemical Society. [DOI: 10.1149/2.053301jes] All rights reserved.
C1 [Johnson, Ashley; Merilis, Giorvanni] Tallahassee Community Coll, Tallahassee, FL 32304 USA.
[Hastings, Jason; Palmer, M. Elizabeth; Chidambaram, Dev] Univ Nevada, Reno, NV 89557 USA.
[Fitts, Jeffrey P.] Brookhaven Natl Lab, Dept Environm Sci, Upton, NY 11973 USA.
RP Johnson, A (reprint author), Florida A&M Univ, Tallahassee, FL 32307 USA.
EM dcc@unr.edu
RI Fitts, Jeffrey/J-3633-2012
FU Office of Vice President for Research at UNR; DOE Office of Science,
Office of Biological and Environmental Research [KPCH137]; UNR Graduate
School
FX This work was supported by the start-up funds provided to DC from the
Office of Vice President for Research at UNR and the DOE Office of
Science, Office of Biological and Environmental Research, under project
KPCH137. JH acknowledges the ACCESS scholarship provided to him by the
UNR Graduate School. We thank Dr. Jim Quinn (Department of Materials
Science and Engineering at the State University of New York at Stony
Brook, NY) for technical assistance with Scanning Electron Microscopy.
AJ and GM thank the BNL Office of Educational Programs for the summer
internships.
NR 25
TC 4
Z9 4
U1 3
U2 44
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2013
VL 160
IS 1
BP G27
EP G31
DI 10.1149/2.053301jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA 071GM
UT WOS:000313578400058
ER
PT J
AU Wang, W
Choi, DW
Yang, ZG
AF Wang, Wei
Choi, Daiwon
Yang, Zhenguo
TI Li-Ion Battery with LiFePO4 Cathode and Li4Ti5O12 Anode for Stationary
Energy Storage
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID ELECTRODES
AB Li-ion batteries based on commercially available LiFePO4 cathode and Li4Ti5O12 anode were investigated for potential stationary energy storage applications. The full cell that operated at flat 1.85 V demonstrated stable cycling up to 200 cycles followed by a rapid fade. A Li-ion full cell with Ketjen black modified LiFePO4 cathode and an unmodified Li4Ti5O12 anode exhibited negligible fade after more than 1200 cycles with a capacity of similar to 130 mAh/g at C/2. The improved stability, along with its cost-effectiveness, environmental benignity, and safety, make the LiFePO4/Li4Ti5O12 combination Li-ion battery a promising option for storing renewable energy. DOI: 10.1007/s11661-012-1284-4 (C) The Minerals, Metals & Materials Society and ASM International (outside the USA) 2012
C1 [Wang, Wei; Choi, Daiwon] Pacific NW Natl Lab, Richland, WA 99354 USA.
[Yang, Zhenguo] UniEnergy Technol LLC, Mukilteo, WA 98275 USA.
RP Wang, W (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd,POB 999, Richland, WA 99354 USA.
EM wei.wang@pnnl.gov; daiwon.choi@pnnl.gov
RI Wang, Wei/F-4196-2010; Choi, Daiwon/B-6593-2008
OI Wang, Wei/0000-0002-5453-4695;
FU Office of Vehicle Technologies of the United States Department of Energy
[DE-AC02-05CH11231, 24134]; United States Department of Energy
[DE-AC05-76RL01830]
FX This work was supported by the Assistant Secretary for Energy Efficiency
and Renewable Energy, Office of Vehicle Technologies of the United
States Department of Energy, under Contract No. DE-AC02-05CH11231,
Subcontract No. 24134 under the Batteries for Advanced Transportation
Technologies (BATT) Program. Pacific Northwest National Laboratory is a
multiprogram national laboratory operated by Battelle Memorial Institute
for the United States Department of Energy under Contract No.
DE-AC05-76RL01830.
NR 14
TC 9
Z9 9
U1 5
U2 78
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
SU 1
BP 21
EP 25
DI 10.1007/s11661-012-1284-4
PG 5
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073AT
UT WOS:000313716300003
ER
PT J
AU Li, DS
Sun, X
Khaleel, M
AF Li, Dongsheng
Sun, Xin
Khaleel, Mohammad
TI Comparison of Different Upscaling Methods for Predicting Thermal
Conductivity of Complex Heterogeneous Materials System: Application on
Nuclear Waste Forms
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID FUKUSHIMA
AB To develop strategies for determining thermal conductivity based on the prediction of a complex heterogeneous materials system and loaded nuclear waste forms, the computational efficiency and accuracy of different upscaling methods has been evaluated. The effective thermal conductivity, obtained from microstructure information and local thermal conductivity of different components, is critical in predicting the life and performance of waste forms during storage. Several methods, including the Taylor model, Sachs model, self-consistent model, and statistical upscaling method, were developed and implemented. Microstructure-based finite-element method (FEM) prediction results were used to as a benchmark to determine the accuracy of the different upscaling methods. Micrographs from waste forms with varying waste loadings were used in the prediction of thermal conductivity in FEM and homogenization methods. Prediction results demonstrated that in term of efficiency, boundary models (e. g., Taylor model and Sachs model) are stronger than the self-consistent model, statistical upscaling method, and finite-element method. However, when balancing computational efficiency and accuracy, statistical upscaling is a useful method in predicting effective thermal conductivity for nuclear waste forms. DOI: 10.1007/s11661-012-1269-3 (C) The Minerals, Metals & Materials Society and ASM International 2012
C1 [Li, Dongsheng; Sun, Xin; Khaleel, Mohammad] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
RP Li, DS (reprint author), Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
EM dongsheng.li@pnl.gov
OI khaleel, mohammad/0000-0001-7048-0749
FU DOE's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program;
DOE [DE-AC05-76RL01830]
FX This work was funded by DOE's Nuclear Energy Advanced Modeling and
Simulation (NEAMS) program. Pacific Northwest National Laboratory is
operated by Battelle for the DOE under contract DE-AC05-76RL01830.
NR 21
TC 3
Z9 3
U1 0
U2 5
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
SU 1
BP 61
EP 69
DI 10.1007/s11661-012-1269-3
PG 9
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073AT
UT WOS:000313716300007
ER
PT J
AU Anderoglu, O
Byun, TS
Toloczko, M
Maloy, SA
AF Anderoglu, Osman
Byun, Thak Sang
Toloczko, Mychailo
Maloy, Stuart A.
TI Mechanical Performance of Ferritic Martensitic Steels for High Dose
Applications in Advanced Nuclear Reactors
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID IRRADIATED FERRITIC/MARTENSITIC STEELS; LOW-TEMPERATURE IRRADIATION;
REDUCED-ACTIVATION; TENSILE PROPERTIES; STRUCTURAL-MATERIALS;
FRACTURE-TOUGHNESS; NEUTRON-IRRADIATION; IMPACT PROPERTIES;
STAINLESS-STEEL; DEGREES-C
AB Ferritic/martensitic (F/M) steels are considered for core applications and pressure vessels in Generation IV reactors as well as first walls and blankets for fusion reactors. There are significant scientific data on testing and industrial experience in making this class of alloys worldwide. This experience makes F/M steels an attractive candidate. In this article, tensile behavior, fracture toughness and impact property, and creep behavior of the F/M steels under neutron irradiations to high doses with a focus on high Cr content (8 to 12) are reviewed. Tensile properties are very sensitive to irradiation temperature. Increase in yield and tensile strength (hardening) is accompanied with a loss of ductility and starts at very low doses under irradiation. The degradation of mechanical properties is most pronounced at <0.3T(M) (T-M is melting temperature) and up to 10 dpa (displacement per atom). Ferritic/martensitic steels exhibit a high fracture toughness after irradiation at all temperatures even below 673 K (400 degrees C), except when tested at room temperature after irradiations below 673 K (400 degrees C), which shows a significant reduction in fracture toughness. Creep studies showed that for the range of expected stresses in a reactor environment, the stress exponent is expected to be approximately one and the steady state creep rate in the absence of swelling is usually better than austenitic stainless steels both in terms of the creep rate and the temperature sensitivity of creep. In short, F/M steels show excellent promise for high dose applications in nuclear reactors. DOI: 10.1007/s11661-012-1565-y (C) The Minerals, Metals & Materials Society and ASM International (outside the USA) 2012
C1 [Anderoglu, Osman; Maloy, Stuart A.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Byun, Thak Sang] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Toloczko, Mychailo] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Anderoglu, O (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM oanderoglu@gmail.com
RI Lujan Center, LANL/G-4896-2012; Maloy, Stuart/A-8672-2009
OI Maloy, Stuart/0000-0001-8037-1319
NR 111
TC 9
Z9 9
U1 3
U2 53
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
EI 1543-1940
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
SU 1
BP 70
EP 83
DI 10.1007/s11661-012-1565-y
PG 14
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073AT
UT WOS:000313716300008
ER
PT J
AU Byun, TS
Li, MM
Farrell, K
AF Byun, Thak Sang
Li, Meimei
Farrell, Kenneth
TI Dose Dependence of Strength After Low-Temperature Irradiation in
Metallic Materials
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID AUSTENITIC STAINLESS-STEELS; COPPER SINGLE CRYSTALS;
NEUTRON-IRRADIATION; PLASTIC INSTABILITY; DEFORMATION MICROSTRUCTURE;
RADIATION-EMBRITTLEMENT; POLYCRYSTALLINE METALS; MECHANICAL-PROPERTIES;
DEFECT ACCUMULATION; TENSILE PROPERTIES
AB This study intends to review and characterize the low-temperature (<473 K [200 degrees C]) irradiation-hardening behaviors in metallic materials and to propose new interpretations on the dose dependence of strength, particularly in the prehardening and saturation regimes. The analysis of results of yield stress-dose curves indicate that four dose-dependence regimes exist: the prehardening, main hardening, saturation, and embrittlement regimes. The semilog plots of yield stress vs dose data revealed that the prehardening regime displaying zero hardening or softening was common at least for the alloys with low-dose data available. It was observed that the dose range of the prehardening regime increased with the strength of material, which indicates that slower initiation in irradiation hardening is expected when strength is higher. For the majority of the metallic materials analyzed, it was reconfirmed that the exponent of the power-law hardening function was evaluated to be about 0.5 in the main hardening regime and about 0.1 in the saturation regime. In these positive hardening regimes, the low strength pure metals such as Fe, Ta, Cu, and Zr displayed lower hardening exponents. The minimum dose to the saturation of irradiation hardening was in the range of 0.003 to 0.08 dpa, depending on the category of materials. It was also reaffirmed that there exists a strong relationship between the saturation in irradiation hardening and the occurrence of plastic instability at yield. DOI: 10.1007/s11661-012-1309-z (C) The Minerals, Metals & Materials Society and ASM International (outside the USA) 2012
C1 [Byun, Thak Sang; Li, Meimei; Farrell, Kenneth] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Byun, TS (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
EM byunts@ornl.gov
FU U.S. Department of Energy, Offices of Nuclear Energy and Basic Energy
Science [DE-AC05-00OR22725]; UT-Battelle, LLC
FX This research was sponsored by U.S. Department of Energy, Offices of
Nuclear Energy and Basic Energy Science, under Contract
DE-AC05-00OR22725 with UT-Battelle, LLC. The authors express special
thanks to Drs. J. T. Busby and C.S. Shin for their thorough reviews and
thoughtful comments.
NR 49
TC 2
Z9 2
U1 1
U2 22
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
SU 1
BP 84
EP 93
DI 10.1007/s11661-012-1309-z
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073AT
UT WOS:000313716300009
ER
PT J
AU Kant, ME
Siriruk, A
Penumadu, D
Garlea, E
Vogel, SC
Yu, X
Parish, CM
AF Kant, Matthew E.
Siriruk, Akawut
Penumadu, Dayakar
Garlea, Elena
Vogel, Sven C.
Yu, X.
Parish, Chad M.
TI Multi-Axial Mechanical Behavior of Zircaloy-702 and Effect on Initial
Texture
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID ZIRCONIUM
AB Zircaloy-702 (Zr-702 or UNS R60702) cylindrical tubes are commonly used for applications requiring mechanical stability in extreme environments. Owing to its crystal structure and processing techniques, significant texture and anisotropic mechanical properties are possible. In the current study, combined axial-torsional testing is employed to probe macroscopic stress-strain behavior in three dimensions, and corresponding yield surface in octahedral plane is obtained. Zr-702 tube samples are characterized under pure tension, torsion, and combined (tension and torsion) loading. Three-dimensional digital image correlation using VIC-3D system was implemented to determine surface deformation patterns for identification of strain localizations. Neutron diffraction-based texture analysis is performed to obtain an understanding of the effect of loading path on the material texture compared with the as-received, initial grain orientation. Pole figures for Zr-702 tubes are obtained for each loading path. DOI: 10.1007/s11661-012-1564-z (C) The Minerals, Metals & Materials Society and ASM International 2012
C1 [Kant, Matthew E.; Siriruk, Akawut; Penumadu, Dayakar] Univ Tennessee, Knoxville, TN 37996 USA.
[Vogel, Sven C.; Yu, X.] Los Alamos Natl Lab, Los Alamos, NM USA.
[Parish, Chad M.] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Kant, ME (reprint author), Univ Tennessee, Knoxville, TN 37996 USA.
EM dpenumad@utk.edu
RI Lujan Center, LANL/G-4896-2012; Parish, Chad/J-8381-2013;
OI Vogel, Sven C./0000-0003-2049-0361
FU Y-12 National Security Complex's Plant Directed Research and Development
program; U.S. Department of Energy [DE-AC05-00OR22800]; Oak Ridge
National Laboratory's ShaRE User Facility; Scientific User Facilities
Division, the Office of Basic Energy Sciences, the U.S. Department of
Energy; United States Government
FX The funding for this research was provided by the Y-12 National Security
Complex's Plant Directed Research and Development program. This research
was also supported in part by the U.S. Department of Energy under
contract DE-AC05-00OR22800. Texture measurements were obtained through
Los Alamos Neutron Science Center (LANSCE) user project of Dr. Penumadu.
This research was also supported in part by Oak Ridge National
Laboratory's ShaRE User Facility, which is sponsored by the Scientific
User Facilities Division, the Office of Basic Energy Sciences, the U.S.
Department of Energy.; This paper was prepared as an account of study
sponsored by an agency of the United States Government. Neither the
United States Government nor any agency thereof, nor any of their
employees, makes any warranty, express or implied, or assumes any legal
liability or responsibility for the accuracy, completeness, or
usefulness of any information, apparatus, product, or process disclosed,
or represents that its use would not infringe privately owned rights.
Reference herein to any specific commercial product, process, or service
by trade name, trademark, manufacturer, or otherwise, does not
necessarily constitute or imply its endorsement, recommendation, or
favoring by the United States Government or any agency thereof. The
views and opinions of authors expressed herein do not necessarily state
or reflect those of the United States or any agency thereof.
NR 21
TC 0
Z9 0
U1 0
U2 17
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
SU 1
BP 94
EP 108
DI 10.1007/s11661-012-1564-z
PG 15
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073AT
UT WOS:000313716300010
ER
PT J
AU Mizia, RE
Clark, DE
Glazoff, MV
Lister, TE
Trowbridge, TL
AF Mizia, Ronald E.
Clark, Denis E.
Glazoff, Michael V.
Lister, Tedd E.
Trowbridge, Tammy L.
TI Optimizing the Diffusion Welding Process for Alloy 800H: Thermodynamic,
Diffusion Modeling, and Experimental Work
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID COUPLES
AB A research effort was made to evaluate the usefulness of modern thermodynamic and diffusion computational tools, Thermo-Calc and Dictra (Thermo_Calc Software, Inc., McMurray, PA), in optimizing the parameters for diffusion welding of Alloy 800H. This would achieve a substantial reduction in the overall number of experiments required to achieve optimal welding and post-weld heat treatment conditions. This problem is important because diffusion-welded components of Alloy 800H are being evaluated for use in assembling compact, micro-channel heat exchangers that are being proposed in the design of a high-temperature, gas-cooled reactor by the U.S. Department of Energy. The modeling was done in close contact with experimental work. The latter included using the Gleeble 3500 System (Dynamic Systems, Inc., Poestenkill, NY) for welding simulation, mechanical property measurement, and light optical and scanning electron microscopy. The modeling efforts suggested a temperature of 1423 K (1150 degrees C) for 1 hour with an applied pressure of 5 MPa using a 15-mu m Ni foil as joint filler to reduce chromium oxidation on the welded surfaces. Good agreement between modeled and experimentally determined concentration gradients was achieved, and model refinements to account for the complexity of actual alloy materials are suggested. DOI: 10.1007/s11661-011-0991-6 (C) The Minerals, Metals & Materials Society and ASM International 2011
C1 [Mizia, Ronald E.; Clark, Denis E.; Lister, Tedd E.; Trowbridge, Tammy L.] Idaho Natl Lab, Div Mat Sci, Idaho Falls, ID USA.
RP Mizia, RE (reprint author), Idaho Natl Lab, Div Mat Sci, Idaho Falls, ID USA.
EM Michael.Glazoff@inl.gov
FU U.S. Department of Energy, Office of Nuclear Energy, Science, and
Technology under DOE Idaho Operations Office [DE-AC0799ID13727]; U.S.
Government under DOE [DE-AC07-05ID14517]; U.S. Government
FX The authors would like to express gratitude to the Next Generation
Nuclear Plant (NGNP) Program Management (Messrs Michael Patterson and
Charles Park) at INL for their continuous support of this research
effort. The work was supported through the U.S. Department of Energy,
Office of Nuclear Energy, Science, and Technology, under DOE Idaho
Operations Office Contract DE-AC0799ID13727. The authors would like to
acknowledge Todd Morris for metallurgical support. One of the authors
(M. V. G.) would like to extend his most sincere gratitude to Dr.
Carolyn Campbell (NIST) for her generous support of our initial modeling
efforts. We are also very grateful to Prof. Zi-Kui Liu and Prof.
Long-Qing Chen (both of Penn State University) for the valuable
discussions, and to Prof. John E. Morral (of Ohio State University) for
the useful discussion of the obtained results. This submitted manuscript
was authored by a contractor of the U.S. Government under DOE Contract
No. DE-AC07-05ID14517. Accordingly, the U. S. Government retains and the
publisher, by accepting the article for publication, acknowledges that
the U. S. Government retains a nonexclusive, paid-up, irrevocable,
worldwide license to publish or reproduce the published form of this
manuscript, or allow others to do so, for U. S. Government purposes.;
This information was prepared as an account of work sponsored by an
agency of the U.S. Government. Neither the U. S. Government nor any
agency thereof, nor any of their employees, makes any warranty, express
or implied, or assumes any legal liability or responsibility for the
accuracy, completeness, or usefulness of any information, apparatus,
product, or process disclosed, or represents that its use would not
infringe privately owned rights. References 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 any
agency thereof. The views and opinions of authors expressed herein do
not necessarily state or reflect those of the U. S. Government or any
agency thereof.
NR 20
TC 3
Z9 4
U1 2
U2 24
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
SU 1
BP 154
EP 161
DI 10.1007/s11661-011-0991-6
PG 8
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073AT
UT WOS:000313716300014
ER
PT J
AU Joshi, VV
Choi, JP
Darsell, J
Meier, A
Weil, KS
AF Joshi, Vineet V.
Choi, Jung-Pyung
Darsell, Jens
Meier, Alan
Weil, K. Scott
TI Reactive Air Aluminizing of Nicrofer-6025HT for Use in Advanced
Coal-Based Power Plants
SO METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND
MATERIALS SCIENCE
LA English
DT Article
ID OXIDATION
AB Nicrofer-6025HT (Nicrofer) has been selected as a potential manifold material for advanced air separation units that use mixed ionic and electronic conductors (MIECs). Reactive air brazing (RAB) is a recently developed joining technique that has the potential to obtain high-quality joints with the required hermeticity between Nicrofer and the MIEC. Successful RAB joining of these two distinct materials requires an alumina surface layer on the Nicrofer. To aluminize the surface of Nicrofer, a recently developed reactive air aluminizing (RAA) technique was used. The current work demonstrated the feasibility of preparing RAA coatings on Nicrofer and compared the effect of aluminum powder size on the RAA process. DOI: 10.1007/s11661-012-1237-y (C) The Minerals, Metals & Materials Society and ASM International 2012
C1 [Joshi, Vineet V.; Choi, Jung-Pyung; Darsell, Jens; Weil, K. Scott] Pacific NW Natl Lab, Richland, WA 99354 USA.
[Meier, Alan] Montana Tech Univ, Dept Met & Mat Engn, Butte, MT 59701 USA.
RP Joshi, VV (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA.
EM vineet.joshi@pnnl.gov
OI Joshi, Vineet/0000-0001-7600-9317
FU U.S. Department of Energy, Office of Fossil Energy; United States
Department of Energy (U.S. DOE) [DE-AC06-76RLO 1830]
FX This work was supported by the U.S. Department of Energy, Office of
Fossil Energy. The Pacific Northwest National Laboratory is operated by
Battelle Memorial Institute for the United States Department of Energy
(U.S. DOE) under Contract DE-AC06-76RLO 1830.
NR 11
TC 3
Z9 3
U1 0
U2 7
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1073-5623
J9 METALL MATER TRANS A
JI Metall. Mater. Trans. A-Phys. Metall. Mater. Sci.
PD JAN
PY 2013
VL 44A
SU 1
BP 188
EP 192
DI 10.1007/s11661-012-1237-y
PG 5
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 073AT
UT WOS:000313716300017
ER
PT J
AU Bonissone, S
Gupta, N
Romine, M
Bradshaw, RA
Pevzner, PA
AF Bonissone, Stefano
Gupta, Nitin
Romine, Margaret
Bradshaw, Ralph A.
Pevzner, Pavel A.
TI N-terminal Protein Processing: A Comparative Proteogenomic Analysis
SO MOLECULAR & CELLULAR PROTEOMICS
LA English
DT Article
ID TANDEM MASS-SPECTRA; SACCHAROMYCES-CEREVISIAE; POSTTRANSLATIONAL
MODIFICATIONS; METHIONINE AMINOPEPTIDASE; AMINO-ACID; END RULE;
IDENTIFICATION; SEQUENCE; ESCHERICHIA-COLI-K12; TRANSLATION
AB N-terminal methionine excision (NME) and N-terminal acetylation (NTA) are two of the most common protein post-translational modifications. NME is a universally conserved activity and a highly specific mechanism across all life forms. NTA is very common in eukaryotes but occurs rarely in prokaryotes. By analyzing data sets from yeast, mammals and bacteria (including 112 million spectra from 57 bacterial species), the largest comparative proteogenomics study to date, it is shown that previous assumptions/perceptions about the specificity and purposes of NME are not entirely correct. Although NME, through the universal enzymatic specificity of the methionine aminopeptidases, results in the removal of the initiator Met in proteins when the second residue is Gly, Ala, Ser, Cys, Thr, Pro, or Val, the comparative genomic analyses suggest that this specificity may vary modestly in some organisms. In addition, the functional role of NME may be primarily to expose Ala and Ser rather than all seven of these residues. Although any of this group provide "stabilizing'' N termini in the N-end rule, and de facto leave the remaining 13 amino acid types that are classed as "destabilizing'' (in higher eukaryotes) protected by the initiator Met, the conservation of NME-substrate proteins through evolution suggests that the other five are not crucially important for proteins with these residues in the second position. They are apparently merely inconsequential players (their function is not affected by NME) that become exposed because their side chains are smaller or comparable to those of Ala and Ser. The importance of exposing mainly two amino acids at the N terminus, i.e. Ala and Ser, is unclear but may be related to NTA or other post-translational modifications. In this regard, these analyses also reveal that NTA is more prevalent in some prokaryotes than previously appreciated. Molecular & Cellular Proteomics 12: 10.1074/mcp.M112.019075, 14-28, 2013.
C1 [Bonissone, Stefano] Univ Calif San Diego, Bioinformat Program, La Jolla, CA 92093 USA.
[Romine, Margaret] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
[Bradshaw, Ralph A.] Univ Calif San Francisco, Dept Pharmaceut Chem, San Francisco, CA USA.
[Pevzner, Pavel A.] Univ Calif San Diego, Dept Comp Sci & Engn, La Jolla, CA 92093 USA.
RP Bonissone, S (reprint author), Univ Calif San Diego, Bioinformat Program, La Jolla, CA 92093 USA.
EM sbonisso@ucsd.edu; ppevzner@ucsd.edu
RI Bradshaw, Ralph/K-1515-2013;
OI Romine, Margaret/0000-0002-0968-7641; Gupta, Nitin/0000-0002-8408-3848
FU National Center for Research Resources of NIH [P-41-RR24851]; U.S.
Department of Energy (DOE) Office of Biological and Environmental
Research under the Genomics:GTL Program via the Shewanella Federation
consortium; U.S. Department of Energy (DOE) Office of Biological and
Environmental Research under the Genomics:GTL Program via and proteomics
applications project; DOE [DE-AC05-76RLO1830]; NIH [8 P41 GM103481]
FX The research was supported by the National Center for Research Resources
of NIH via grant P-41-RR24851. RM was supported by the U.S. Department
of Energy (DOE) Office of Biological and Environmental Research under
the Genomics:GTL Program via the Shewanella Federation consortium and
proteomics applications project. Pacific Northwest National Laboratory
is operated for the DOE by Battelle Memorial Institute under Contract
DE-AC05-76RLO1830. RAB is supported in part by NIH 8 P41 GM103481.
NR 41
TC 33
Z9 33
U1 2
U2 30
PU AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC
PI BETHESDA
PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA
SN 1535-9476
J9 MOL CELL PROTEOMICS
JI Mol. Cell. Proteomics
PD JAN
PY 2013
VL 12
IS 1
BP 14
EP 28
DI 10.1074/mcp.M112.019075
PG 15
WC Biochemical Research Methods
SC Biochemistry & Molecular Biology
GA 071AN
UT WOS:000313557600002
PM 23001859
ER
PT J
AU Hsieh, SI
Castruita, M
Malasarn, D
Urzica, E
Erde, J
Page, MD
Yamasaki, H
Casero, D
Pellegrini, M
Merchant, SS
Loo, JA
AF Hsieh, Scott I.
Castruita, Madeli
Malasarn, Davin
Urzica, Eugen
Erde, Jonathan
Page, M. Dudley
Yamasaki, Hiroaki
Casero, David
Pellegrini, Matteo
Merchant, Sabeeha S.
Loo, Joseph A.
TI The Proteome of Copper, Iron, Zinc, and Manganese Micronutrient
Deficiency in Chlamydomonas reinhardtii
SO MOLECULAR & CELLULAR PROTEOMICS
LA English
DT Article
ID S-ADENOSYLHOMOCYSTEINE HYDROLASE; LIGHT-HARVESTING COMPLEX;
GENE-EXPRESSION; GREEN-ALGA; COPROPORPHYRINOGEN OXIDASE;
SACCHAROMYCES-CEREVISIAE; QUANTITATIVE PROTEOMICS; CHLOROPLAST RIBOSOME;
CARBONIC-ANHYDRASE; ABSOLUTE PROTEIN
AB Trace metals such as copper, iron, zinc, and manganese play important roles in several biochemical processes, including respiration and photosynthesis. Using a label-free, quantitative proteomics strategy (MSE), we examined the effect of deficiencies in these micronutrients on the soluble proteome of Chlamydomonas reinhardtii. We quantified >10(3) proteins with abundances within a dynamic range of 3 to 4 orders of magnitude and demonstrated statistically significant changes in similar to 200 proteins in each metal-deficient growth condition relative to nutrient-replete media. Through analysis of Pearson's coefficient, we also examined the correlation between protein abundance and transcript abundance (as determined via RNA-Seq analysis) and found moderate correlations under all nutritional states. Interestingly, in a subset of transcripts known to significantly change in abundance in metal-replete and metal-deficient conditions, the correlation to protein abundance is much stronger. Examples of new discoveries highlighted in this work include the accumulation of O-2 labile, anaerobiosis-related enzymes (Hyd1, Pfr1, and Hcp2) in copper-deficient cells; co-variation of Cgl78/Ycf54 and coprogen oxidase; the loss of various stromal and lumenal photosynthesis-related proteins, including plastocyanin, in iron-limited cells; a large accumulation (from undetectable amounts to over 1,000 zmol/cell) of two COG0523 domain-containing proteins in zinc-deficient cells; and the preservation of photosynthesis proteins in manganese-deficient cells despite known losses in photosynthetic function in this condition. Molecular & Cellular Proteomics 12: 10.1074/mcp.M112.021840, 65-86, 2013.
C1 [Hsieh, Scott I.; Castruita, Madeli; Malasarn, Davin; Urzica, Eugen; Erde, Jonathan; Page, M. Dudley; Yamasaki, Hiroaki; Merchant, Sabeeha S.; Loo, Joseph A.] Univ Calif Los Angeles, Dept Chem & Biochem, Los Angeles, CA 90095 USA.
[Casero, David; Pellegrini, Matteo; Merchant, Sabeeha S.; Loo, Joseph A.] Univ Calif Los Angeles, UCLA DOE Inst Genom & Prote, Los Angeles, CA 90095 USA.
[Casero, David; Pellegrini, Matteo] Univ Calif Los Angeles, Dept Mol Cell & Dev Biol, Los Angeles, CA 90095 USA.
[Loo, Joseph A.] Univ Calif Los Angeles, David Geffen Sch Med, Dept Biol Chem, Los Angeles, CA 90095 USA.
RP Merchant, SS (reprint author), Univ Calif Los Angeles, Dept Chem & Biochem, 607 Charles E Young Dr E, Los Angeles, CA 90095 USA.
EM sabeeha@chem.ucla.edu; JLoo@chem.ucla.edu
RI Urzica, Eugen/B-7903-2013; Casero, David/E-7365-2010;
OI Casero, David/0000-0002-7347-3330; Urzica, Eugen/0000-0002-1028-7442
FU National Institutes of Health [GM42143]; Department of Energy
[DE-FD02-04ER15529, DE-FC03-02ER6342]; NIH [F32 GM086006, F32 GM083562];
Ruth L. Kirschstein National Research Service Award [T32 GM07185]
FX This work was supported by the National Institutes of Health (Grant No.
GM42143 to S.M. for the work on Cu and Zn) and the Department of Energy
(Grant Nos. DE-FD02-04ER15529 to S.M. for the work on Fe and Mn and
DE-FC03-02ER6342 to the UCLA/DOE Institute for Genomics and Proteomics).
M.C. and D.M. acknowledge fellowship support from the NIH (Nos. F32
GM086006 and F32 GM083562, respectively). S.I.H. and J.E. were supported
in part by a Ruth L. Kirschstein National Research Service Award (T32
GM07185) for UCLA's predoctoral Cellular and Molecular Biology Training
Program.
NR 95
TC 26
Z9 26
U1 4
U2 115
PU AMER SOC BIOCHEMISTRY MOLECULAR BIOLOGY INC
PI BETHESDA
PA 9650 ROCKVILLE PIKE, BETHESDA, MD 20814-3996 USA
SN 1535-9476
J9 MOL CELL PROTEOMICS
JI Mol. Cell. Proteomics
PD JAN
PY 2013
VL 12
IS 1
BP 65
EP 86
DI 10.1074/mcp.M112.021840
PG 22
WC Biochemical Research Methods
SC Biochemistry & Molecular Biology
GA 071AN
UT WOS:000313557600006
PM 23065468
ER
PT J
AU Abraham, P
Giannone, RJ
Adams, RM
Kalluri, U
Tuskan, GA
Hettich, RL
AF Abraham, Paul
Giannone, Richard J.
Adams, Rachel M.
Kalluri, Udaya
Tuskan, Gerald A.
Hettich, Robert L.
TI Putting the Pieces Together: High-performance LC-MS/MS Provides
Network-, Pathway-, and Protein-level Perspectives in Populus
SO MOLECULAR & CELLULAR PROTEOMICS
LA English
DT Article
ID SHOTGUN PROTEOMIC DATA; ARABIDOPSIS-THALIANA; MASS-SPECTROMETRY;
IDENTIFICATION; GENOME; PLANTS; EXPRESSION; MODEL; PEROXIREDOXIN;
CHALLENGE
AB High-performance mass spectrometry (MS)-based proteomics enabled the construction of a detailed proteome atlas for Populus, a woody perennial plant model organism. Optimization of experimental procedures and implementation of current state-of-the-art instrumentation afforded the most detailed look into the predicted proteome space of Populus, offering varying proteome perspectives: (1) network-wide, (2) pathway-specific, and (3) protein-level viewpoints. Together, enhanced protein retrieval through a detergent-based lysis approach and maximized peptide sampling via the dual-pressure linear ion trap mass spectrometer (LTQ Velos), have resulted in the identification of 63,056 tryptic peptides. The technological advancements, specifically spectral-acquisition and sequencing speed, afforded the deepest look into the Populus proteome, with peptide abundances spanning 6 orders of magnitude and mapping to similar to 25% of the predicted proteome space. In total, tryptic peptides mapped to 11,689 protein assignments across four organ-types: mature (fully expanded, leaf plastichronic index (LPI) 10-12) leaf, young (juvenile, LPI 4-6) leaf, root, and stem. To resolve protein ambiguity, identified proteins were grouped by sequence similarity (>= 90%), thereby reducing the protein assignments into 7538 protein groups. In addition, this large-scale data set features the first systems-wide survey of protein expression across different Populus organs. As a demonstration of the precision and comprehensiveness of the semiquantitative analysis, we were able to contrast two stages of leaf development, mature versus young leaf. Statistical comparison through ANOVA analysis revealed 1432 protein groups that exhibited statistically significant (p <= 0.01) differences in protein abundance. Experimental validation of the metabolic circuitry expected in mature leaf (characterized by photosynthesis and carbon fixation) compared with young leaf (characterized by rapid growth and moderate photosynthetic activities) strongly testifies to the credibility of the approach. Instead of quantitatively comparing a few proteins, a systems view of all the changes associated with a given cellular perturbation could be made. Molecular & Cellular Proteomics 12: 10.1074/mcp.M112.022996, 106-119, 2013.
C1 [Abraham, Paul; Adams, Rachel M.] Univ Tennessee, Grad Sch Genome Sci & Technol, Knoxville, TN 37830 USA.
[Abraham, Paul; Giannone, Richard J.; Adams, Rachel M.; Hettich, Robert L.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Kalluri, Udaya; Tuskan, Gerald A.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
RP Hettich, RL (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM hettichri@ornl.gov
RI Abraham, Paul/K-5599-2015; Hettich, Robert/N-1458-2016; Tuskan,
Gerald/A-6225-2011;
OI Hettich, Robert/0000-0001-7708-786X; Tuskan, Gerald/0000-0003-0106-1289;
KALLURI, UDAYA/0000-0002-5963-8370
FU BioEnergy Science Center, a U.S. Department of Energy Bioenergy Research
Facility; Office of Biological and Environmental Research, Genome
Sciences program, in the DOE Office of Science; U.S. Department of
Energy
FX This work was suported within the BioEnergy Science Center, a U.S.
Department of Energy Bioenergy Research Facility supported by the Office
of Biological and Environmental Research, Genome Sciences program, in
the DOE Office of Science. University of Tennessee-Battelle LLC for the
Department of Energy manages Oak Ridge National Laboratory.; This
manuscript has been authored by UT-Battelle, LLC, under contract 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.
NR 55
TC 11
Z9 11
U1 1
U2 31
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 JAN
PY 2013
VL 12
IS 1
BP 106
EP 119
DI 10.1074/mcp.M112.022996
PG 14
WC Biochemical Research Methods
SC Biochemistry & Molecular Biology
GA 071AN
UT WOS:000313557600008
PM 23073815
ER
PT J
AU Metin, O
Ho, SF
Alp, C
Can, H
Mankin, MN
Gultekin, MS
Chi, MF
Sun, SH
AF Metin, Oender
Ho, Sally Fae
Alp, Cemalettin
Can, Hasan
Mankin, Max N.
Gultekin, Mehmet Serdar
Chi, Miaofang
Sun, Shouheng
TI Ni/Pd core/shell nanoparticles supported on graphene as a highly active
and reusable catalyst for Suzuki-Miyaura cross-coupling reaction
SO NANO RESEARCH
LA English
DT Article
DE nickel; palladium; core/shell nanoparticles; catalysis; Suzuki-Miyaura
cross-coupling
ID FORMIC-ACID OXIDATION; PALLADIUM NANOPARTICLES; PD NANOPARTICLES; FACILE
SYNTHESIS; AMMONIA BORANE; NANOCLUSTERS; CO
AB Monodisperse Ni/Pd core/shell nanoparticles (NPs) have been synthesized by sequential reduction of nickel(II) acetate and palladium(II) bromide in oleylamine (OAm) and trioctylphosphine (TOP). The Ni/Pd NPs have a narrow size distribution with a mean particle size of 10 nm and a standard deviation of 5% with respect to the particle diameter. Mechanistic studies showed that the presence of TOP was essential to control the reductive decomposition of Ni-TOP and Pd-TOP, and the formation of Ni/Pd core/shell NPs. Using the current synthetic protocol, the composition of the Ni/Pd within the core/shell structure can be readily tuned by simply controlling the initial molar ratio of the Ni and Pd salts. The as-synthesized Ni/Pd core/shell NPs were supported on graphene (G) and used as catalyst in Suzuki-Miyaura cross-coupling reactions. Among three different kinds of Ni/Pd NPs tested, the Ni/Pd (Ni/Pd = 3/2) NPs were found to be the most active catalyst for the Suzuki-Miyaura cross-coupling of arylboronic acids with aryl iodides, bromides and even chlorides in a dimethylformamide/water mixture by using K2CO3 as a base at 110 A degrees C. The G-Ni/Pd was also stable and reusable, providing 98% conversion after the 5(th) catalytic run without showing any noticeable Ni/Pd composition change. The G-Ni/Pd structure reported in this paper combines both the efficiency of a homogeneous catalyst and the durability of a heterogeneous catalyst, and is promising catalyst candidate for various Pd-based catalytic applications.
C1 [Metin, Oender; Ho, Sally Fae; Mankin, Max N.; Sun, Shouheng] Brown Univ, Dept Chem, Providence, RI 02921 USA.
[Metin, Oender; Alp, Cemalettin; Can, Hasan; Gultekin, Mehmet Serdar] Ataturk Univ, Dept Chem, Fac Sci, TR-25240 Erzurum, Turkey.
[Chi, Miaofang] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Alp, Cemalettin] Erzincan Univ, Cayirli Vocat Sch, Erzincan, Turkey.
RP Metin, O (reprint author), Brown Univ, Dept Chem, Providence, RI 02921 USA.
EM ometin@atauni.edu.tr; ssun@brown.edu
RI Chi, Miaofang/Q-2489-2015
OI Chi, Miaofang/0000-0003-0764-1567
FU U.S. Army Research Laboratory; A.S. Army Research Office under the Multi
University Research Initiative (MURI) [W911NF-11-1-0353]; Ataturk
University Scientific Research Project Council [2011/93]; Office of
Basic Energy Sciences, U.S. Department of Energy
FX This work was supported by the U.S. Army Research Laboratory and the
A.S. Army Research Office under the Multi University Research Initiative
(MURI) grant No. W911NF-11-1-0353 on "Stress-Controlled Catalysis via
Engineered Nanostructures" and "Ataturk University Scientific Research
Project Council (Project No. 2011/93)". Microscopy research was
supported in part by ORNL's Shared Research Equipment (ShaRE) User
Facility, which is sponsored by the Office of Basic Energy Sciences,
U.S. Department of Energy.
NR 27
TC 78
Z9 78
U1 29
U2 342
PU TSINGHUA UNIV PRESS
PI BEIJING
PA TSINGHUA UNIV, RM A703, XUEYAN BLDG, BEIJING, 10084, PEOPLES R CHINA
SN 1998-0124
J9 NANO RES
JI Nano Res.
PD JAN
PY 2013
VL 6
IS 1
BP 10
EP 18
DI 10.1007/s12274-012-0276-4
PG 9
WC Chemistry, Physical; Nanoscience & Nanotechnology; Materials Science,
Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 072GW
UT WOS:000313658800002
ER
PT J
AU Suresh, AK
Pelletier, DA
Doktycz, MJ
AF Suresh, Anil K.
Pelletier, Dale A.
Doktycz, Mitchel J.
TI Relating nanomaterial properties and microbial toxicity
SO NANOSCALE
LA English
DT Article
ID METAL-OXIDE NANOPARTICLES; TITANIUM-DIOXIDE NANOPARTICLES; SILVER
SULFIDE NANOPARTICLES; GRAM-POSITIVE BACTERIA; CDTE QUANTUM DOTS;
ANTIBACTERIAL ACTIVITY; ESCHERICHIA-COLI; PSEUDOMONAS-AERUGINOSA; ZNO
NANOPARTICLES; WASTE-WATER
AB Metal andmetal oxide nanoparticles are among the most commonly used nanomaterials and their potential for adversely affecting environmental systems raises concern. Complex microbial consortia underlie environmental processes, and the potential toxicity of nanoparticles to microbial systems, and the consequent impacts on trophic balances, is particularly worrisome. The diverse array of metal and metal oxides, the different sizes and shapes that can be prepared and the variety of possible surface coatings complicate assessments of toxicity. Further muddling biocidal interpretations are the diversity of microbes and their intrinsic tolerances to stresses. Here, we review a range of studies focused on nanoparticle-microbial interactions in an effort to correlate the physical-chemical properties of engineered metal and metal oxide nanoparticles to their biological response. General conclusions regarding the parent material of the nanoparticle and the nanoparticle's size and shape on potential toxicity can be made. However, the surface coating of the material, which can be altered significantly by environmental conditions, can ameliorate or promote microbial toxicity. Understanding nanoparticle transformations and how the nanoparticle surface can be designed to control toxicity represents a key area for further study. Additionally, the vast array of microbial species and the structuring of these species within communities complicate extrapolations of nanoparticle toxicity in real world settings. Ultimately, to interpret the effect and eventual fate of engineered materials in the environment, an understanding of the relationship between nanoparticle properties and responses at the molecular, cellular and community levels will be essential.
C1 [Suresh, Anil K.; Pelletier, Dale A.; Doktycz, Mitchel J.] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
[Doktycz, Mitchel J.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Suresh, AK (reprint author), City Hope Natl Med Ctr, Dept Mol Med, 1500 E Duarte Rd, Duarte, CA 91010 USA.
EM asuresh@coh.org; pelletierda@ornl.gov; doktyczmj@ornl.gov
RI Doktycz, Mitchel/A-7499-2011;
OI Doktycz, Mitchel/0000-0003-4856-8343; Pelletier,
Dale/0000-0002-4321-7918
FU Office of Biological and Environmental Research, U.S. Department of
Energy (DOE); Scientific User Facilities Division, Office of Basic
Energy Sciences, U.S. DOE; U. S. DOE [DE-AC05-00OR22725]
FX The authors acknowledge support from the Office of Biological and
Environmental Research, U.S. Department of Energy (DOE). A portion of
this research was conducted at the Center for Nanophase Materials
Sciences, which is sponsored at Oak Ridge National Laboratory by the
Scientific User Facilities Division, Office of Basic Energy Sciences,
U.S. DOE. Oak Ridge National Laboratory is managed by UT-Battelle, LLC,
for the U. S. DOE under contract DE-AC05-00OR22725.
NR 115
TC 60
Z9 62
U1 15
U2 284
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 2
BP 463
EP 474
DI 10.1039/c2nr32447d
PG 12
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 069HP
UT WOS:000313426200001
PM 23203029
ER
PT J
AU Zhao, JM
Pan, HL
He, X
Wang, YS
Gu, L
Hu, YS
Chen, LQ
Liu, HZ
Dai, S
AF Zhao, Junmei
Pan, Huilin
He, Xiang
Wang, Yuesheng
Gu, Lin
Hu, Yong-Sheng
Chen, Liquan
Liu, Huizhou
Dai, Sheng
TI Size-controlled synthesis and morphology evolution of bismuth
trifluoride nanocrystals via a novel solvent extraction route
SO NANOSCALE
LA English
DT Article
ID RARE-EARTH FLUORIDE; HYDROTHERMAL SYNTHESIS; SINGLE-CRYSTALLINE; CDSE
NANOCRYSTALS; CONVERSION; MONODISPERSE; PHASE; GROWTH; SHAPE;
MICROEMULSIONS
AB Monodisperse orthorhombic-phase BiF3 nanocrystals with various shapes were prepared easily by a novel solvent extraction approach using an acid-base-coupled extractant. More importantly, the extractant used in this route can be recycled after synthesis. Our results show great promise for further extending the method to the preparation of other metal-fluoride nanoparticles.
C1 [Zhao, Junmei; Liu, Huizhou] Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China.
[Pan, Huilin; He, Xiang; Wang, Yuesheng; Gu, Lin; Hu, Yong-Sheng; Chen, Liquan] Chinese Acad Sci, Inst Phys, Beijing Natl Lab Condensed Matter Phys, Beijing 100190, Peoples R China.
[Dai, Sheng] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA.
RP Zhao, JM (reprint author), Chinese Acad Sci, Inst Proc Engn, Key Lab Green Proc & Engn, Beijing 100190, Peoples R China.
EM jmzhao@home.ipe.ac.cn
RI Gu, Lin/D-9631-2011; Hu, Yong-Sheng/H-1177-2011; Pan,
Huilin/J-9298-2016; Dai, Sheng/K-8411-2015
OI Gu, Lin/0000-0002-7504-031X; Hu, Yong-Sheng/0000-0002-8430-6474; Dai,
Sheng/0000-0002-8046-3931
FU NSFC [51104138, 50972164, 51090382]; "973" Project [2012CBA01202];
Chinese Academy of Sciences [KGZD-EW-201-1]; Chinese Academy of Sciences
FX This work was supported by the NSFC (51104138 and 50972164), "973"
Project (2012CBA01202), the Major Project of NSFC (no. 51090382), the
Key Research Program of the Chinese Academy of Sciences (KGZD-EW-201-1),
and Y.S.H. and L. G. acknowledge support from the 100 Talent Project of
the Chinese Academy of Sciences.
NR 40
TC 6
Z9 6
U1 3
U2 79
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 2
BP 518
EP 522
DI 10.1039/c2nr33212d
PG 5
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 069HP
UT WOS:000313426200008
PM 23202269
ER
PT J
AU Yoon, I
Baker, SE
Kim, K
Wang, YM
Esener, SC
Sirbuly, DJ
AF Yoon, Ilsun
Baker, Sarah E.
Kim, Kanguk
Wang, Yinmin
Esener, Sadik C.
Sirbuly, Donald J.
TI Profiling the evanescent field of nanofiber waveguides using
self-assembled polymer coatings
SO NANOSCALE
LA English
DT Article
ID SCANNING OPTICAL MICROSCOPY; ABSORBENCY SENSOR; MULTILAYER FILMS;
FLUORESCENCE; FORCE; SURFACE; SPECTROSCOPY; HYDROGEN; FIBERS; LAYERS
AB Here we demonstrate a facile method of quantifying the decaying optical field surrounding free-standing tin dioxide (SnO2) nanofiber waveguides. Through the use of thin self-assembled polyelectrolyte coatings and fluorescent optical transmitters we map out the optical intensity as a function of distance with nanometer resolution.
C1 [Yoon, Ilsun; Kim, Kanguk; Esener, Sadik C.; Sirbuly, Donald J.] Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA.
[Baker, Sarah E.; Wang, Yinmin] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94550 USA.
[Esener, Sadik C.] Univ Calif San Diego, Dept Elect & Comp Engn, La Jolla, CA 92093 USA.
RP Sirbuly, DJ (reprint author), Univ Calif San Diego, Dept NanoEngn, La Jolla, CA 92093 USA.
EM dsirbuly@ucsd.edu
RI Wang, Yinmin (Morris)/F-2249-2010
OI Wang, Yinmin (Morris)/0000-0002-7161-2034
FU National Science Foundation (NSF) [1150952]; American Cancer Society
(ACS) [70-002]; University of California, San Diego
FX This work was supported by the National Science Foundation (NSF,
contract no. 1150952), the American Cancer Society-Institutional
Research Grant (ACS-IRG, contract no. 70-002), and the Hellman
Fellowship at the University of California, San Diego.
NR 32
TC 6
Z9 6
U1 1
U2 19
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 2
BP 552
EP 555
DI 10.1039/c2nr32831c
PG 4
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 069HP
UT WOS:000313426200015
PM 23232981
ER
PT J
AU Wang, CD
Zhou, YA
He, LF
Ng, TW
Hong, G
Wu, QH
Gao, F
Lee, CS
Zhang, WJ
AF Wang, Chundong
Zhou, Yungang
He, Lifang
Ng, Tsz-Wai
Hong, Guo
Wu, Qi-Hui
Gao, Fei
Lee, Chun-Sing
Zhang, Wenjun
TI In situ nitrogen-doped graphene grown from polydimethylsiloxane by
plasma enhanced chemical vapor deposition
SO NANOSCALE
LA English
DT Article
ID FEW-LAYER GRAPHENE; LARGE-AREA; RAMAN-SPECTROSCOPY; CARBON NANOTUBES;
SINGLE-LAYER; FILMS; GRAPHITE; CATALYST; DEFECTS; OXIDE
AB Due to its unique electronic properties and wide spectrum of promising applications, graphene has attracted much attention from scientists in various fields. Control and engineering of graphene's semiconducting properties is considered to be key to its applications in electronic devices. Here, we report a novel method to prepare in situ nitrogen-doped graphene by microwave plasma assisted chemical vapor deposition (CVD) using PDMS (polydimethylsiloxane) as a solid carbon source. Based on this approach, the concentration of nitrogen-doping can be easily controlled via the flow rate of nitrogen during the CVD process. X-ray photoelectron spectroscopy results indicated that the nitrogen atoms doped into the graphene lattice were mainly in the forms of pyridinic and pyrrolic structures. Moreover, first-principles calculations show that the incorporated nitrogen atoms can lead to p-type doping of graphene. This in situ approach provides a promising strategy to prepare graphene with controlled electronic properties.
C1 [Wang, Chundong; He, Lifang; Ng, Tsz-Wai; Hong, Guo; Wu, Qi-Hui; Lee, Chun-Sing; Zhang, Wenjun] City Univ Hong Kong, Dept Phys & Mat Sci, Ctr Super Diamond & Adv Films COSDAF, Hong Kong, Hong Kong, Peoples R China.
[Zhou, Yungang] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China.
[Zhou, Yungang; Gao, Fei] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Wu, QH (reprint author), City Univ Hong Kong, Dept Phys & Mat Sci, Ctr Super Diamond & Adv Films COSDAF, Hong Kong, Hong Kong, Peoples R China.
EM qihuiwu@cityu.edu.hk; apwjzh@cityu.edu.hk
RI Zhang, WJ/C-6995-2012; LEE, Chun-Sing/B-6254-2013; Wang, C.D.
/D-5912-2012
OI Zhang, WJ/0000-0002-4497-0688; LEE, Chun-Sing/0000-0001-6557-453X;
FU National Natural Science Foundation of China (NCFC) [61176007]; Research
Grants Council of the Hong Kong Special Administrative Region, China
[CityU 102010]; Division of Materials Sciences and Engineering, Office
of Basic Energy Sciences, US Department of Energy [DE-AC05-76RL01830]
FX This work was supported by National Natural Science Foundation of China
(NCFC Grant 61176007) and Research Grants Council of the Hong Kong
Special Administrative Region, China (Project no. CityU 102010). F. Gao
would like to acknowledge the support from the Division of Materials
Sciences and Engineering, Office of Basic Energy Sciences, US Department
of Energy under Contract DE-AC05-76RL01830.
NR 46
TC 46
Z9 46
U1 7
U2 165
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
EI 2040-3372
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 2
BP 600
EP 605
DI 10.1039/c2nr32897f
PG 6
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 069HP
UT WOS:000313426200023
PM 23203220
ER
PT J
AU Silva, D
Natalello, A
Sanii, B
Vasita, R
Saracino, G
Zuckermann, RN
Doglia, SM
Gelain, F
AF Silva, Diego
Natalello, Antonino
Sanii, Babak
Vasita, Rajesh
Saracino, Gloria
Zuckermann, Ronald N.
Doglia, Silvia Maria
Gelain, Fabrizio
TI Synthesis and characterization of designed BMHP1-derived self-assembling
peptides for tissue engineering applications
SO NANOSCALE
LA English
DT Article
ID TRANSFORM INFRARED-SPECTROSCOPY; X-RAY-DIFFRACTION; AMYLOID FIBRILS;
AGGREGATION; HYDROGELS; PROTEINS; DIFFERENTIATION; NANOSTRUCTURES;
NANOTUBES; SCAFFOLDS
AB The importance of self-assembling peptides (SAPs) in regenerative medicine is becoming increasingly recognized. The propensity of SAPs to form nanostructured fibers is governed by multiple forces including hydrogen bonds, hydrophobic interactions and pi-pi aromatic interactions among side chains of the amino acids. Single residue modifications in SAP sequences can significantly affect these forces. BMHP1-derived SAPs is a class of biotinylated oligopeptides, which self-assemble in beta-structured fibers to form a self-healing hydrogel. In the current study, selected modifications in previously described BMHP1-derived SAPs were designed in order to investigate the influence of modified residues on self-assembly kinetics and scaffold formation properties. The Fourier transform infrared spectroscopy (FTIR) and X-ray diffraction (XRD) analysis demonstrated the secondary structure (beta-sheet) formation in all modified SAP sequences, whereas atomic force microscopy (AFM) analysis further confirmed the presence of nanofibers. Furthermore, the fiber shape and dimension analysis by AFM showed flattened and twisted fiber morphology ranging from similar to 8 nm to similar to 70 nm. The mechanical properties of the pre-assembled and post assembled solution were investigated by rheometry. The shear-thinning behavior and rapid re-healing properties of the pre-assembled solutions make them a preferable choice for injectable scaffolds. The wide range of stiffnesses (G') -from similar to 1000 to similar to 27 000 Pa - exhibited by the post-assembled scaffolds demonstrated their potential for a variety of tissue engineering applications. The extra cellular matrix (ECM) mimicking (physically and chemically) properties of SAP scaffolds enhanced cell adhesion and proliferation. The capability of the scaffold to facilitate murine neural stem cell (mNSC) proliferation was evaluated in vitro: the increased mNSCs adhesion and proliferation demonstrated the potential of newly synthesized SAPs for regenerative medicine approaches.
C1 [Silva, Diego; Saracino, Gloria; Gelain, Fabrizio] AO Osped Niguarda Ca Granda, Ctr Nanomed & Tissue Engn, I-20162 Milan, Italy.
[Silva, Diego; Natalello, Antonino; Saracino, Gloria; Doglia, Silvia Maria] Univ Milano Bicocca, Biotechnol & Biosci Dept, I-20126 Milan, Italy.
[Vasita, Rajesh] IRCCS Casa Sollievo Sofferenza, Opera San Pio Pietrelcina, I-71013 San Giovanni Rotondo, Italy.
[Natalello, Antonino; Doglia, Silvia Maria] UdR Milano Bicocca, Consorzio Nazl Interuniv Sci Fis Mat, I-20126 Milan, Italy.
[Sanii, Babak; Zuckermann, Ronald N.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Gelain, F (reprint author), AO Osped Niguarda Ca Granda, Ctr Nanomed & Tissue Engn, Piazza Ospedalemaggiore 3, I-20162 Milan, Italy.
EM fabrizio.gelain@unimib.it
RI Gelain, Fabrizio/K-5069-2012; Zuckermann, Ronald/A-7606-2014; Natalello,
Antonino/B-9659-2012; Foundry, Molecular/G-9968-2014
OI Gelain, Fabrizio/0000-0002-2624-5853; Zuckermann,
Ronald/0000-0002-3055-8860; Natalello, Antonino/0000-0002-1489-272X;
FU Fondazione Cariplo [2011-0352]; RegioneLombardia; Office of Science,
Office of Basic Energy Sciences, of the U.S. Department of Energy
[DE-AC02-05CH11231]; FIRB/MIUR from the Ministry of the University and
Scientific Research of Italy [RBAP10KJC5, H41J10000090001]
FX This work has been mainly supported by Fondazione Cariplo, grant no.
2011-0352, and RegioneLombardia. Work at the Molecular Foundry was
supported by the Office of Science, Office of Basic Energy Sciences, of
the U.S. Department of Energy under contract no. DE-AC02-05CH11231. A.N.
acknowledges a post-doctoral fellowship FIRB/MIUR from the Ministry of
the University and Scientific Research of Italy (RBAP10KJC5 - project
code: H41J10000090001). We also gratefully thanks Bunzow D. A., Caprini
A., Cigognini D., Coletti M., and Connolly M. for their helpful
suggestions, discussions and criticism.
NR 44
TC 17
Z9 17
U1 3
U2 89
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 2
BP 704
EP 718
DI 10.1039/c2nr32656f
PG 15
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 069HP
UT WOS:000313426200035
PM 23223865
ER
PT J
AU Liu, HR
Yang, JH
Zhang, YY
Chen, SY
Walsh, A
Xiang, HJ
Gong, XA
Wei, SH
AF Liu, Heng-Rui
Yang, Ji-Hui
Zhang, Yue-Yu
Chen, Shiyou
Walsh, Aron
Xiang, Hongjun
Gong, Xingao
Wei, Su-Huai
TI Prediction of (TiO2)(x)(Cu2O)(y) alloys for efficient
photoelectrochemical water splitting
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CRYSTAL-STRUCTURE PREDICTION; TITANIUM-DIOXIDE; SINGLE-CRYSTALS;
PHOTOCATALYSIS; CU2O; SEMICONDUCTORS; ABSORPTION
AB The formation of (TiO2)(x)(Cu2O)(y) solid-solutions is investigated using a global optimization evolutionary algorithm. First-principles calculations based on density functional theory are then used to gain insight into the electronic properties of these alloys. We find that: (i) Ti and Cu in (TiO2)(x)(Cu2O)(y) alloys have similar local environments as in bulk TiO2 and Cu2O except for (TiO2)(Cu2O) which has some trigonal-planar Cu ions. (ii) The predicted optical band gaps are around 2.1 eV (590 nm), thus having much better performance in the absorption of visible light compared with both binary oxides. (iii) (TiO2)(2)(Cu2O) has the lowest formation energy amongst all studied alloys and the positions of its band edges are found to be suitable for solar-driven water splitting applications.
C1 [Liu, Heng-Rui; Yang, Ji-Hui; Zhang, Yue-Yu; Xiang, Hongjun; Gong, Xingao] Fudan Univ, Key Lab Computat Phys Sci, Minist Educ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China.
[Liu, Heng-Rui; Yang, Ji-Hui; Zhang, Yue-Yu; Xiang, Hongjun; Gong, Xingao] Fudan Univ, Dept Phys, Shanghai 200433, Peoples R China.
[Chen, Shiyou] E China Normal Univ, Key Lab Polar Mat & Devices MOE, Shanghai 200241, Peoples R China.
[Walsh, Aron] Univ Bath, Ctr Sustainable Chem Technol, Bath BA2 7AY, Avon, England.
[Walsh, Aron] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England.
[Wei, Su-Huai] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Xiang, HJ (reprint author), Fudan Univ, Key Lab Computat Phys Sci, Minist Educ, State Key Lab Surface Phys, Shanghai 200433, Peoples R China.
EM hxiang@fudan.edu.cn; xggong@fudan.edu.cn; suhuai.wei@nrel.gov
RI Walsh, Aron/A-7843-2008; Xiang, Hongjun/I-4305-2016
OI Walsh, Aron/0000-0001-5460-7033; Xiang, Hongjun/0000-0002-9396-3214
FU Special Funds for Major State Basic Research; National Science
Foundation of China; Program for Professor of Special Appointment at
Shanghai Institutions of Higher Learning; FANEDD, Ministry of Education;
U.S. Department of Energy [DE-AC36-08GO28308]; Royal Society; Shanghai
Municipality
FX This work is partially supported by the Special Funds for Major State
Basic Research, National Science Foundation of China, The Program for
Professor of Special Appointment at Shanghai Institutions of Higher
Learning, FANEDD, Ministry of Education and Shanghai Municipality. The
calculations were performed in the Supercomputer Center of Fudan
University. The work at NREL was supported by the U.S. Department of
Energy under Contract No. DE-AC36-08GO28308. A. W. is supported by the
Royal Society University Research Fellowship scheme.
NR 38
TC 11
Z9 11
U1 4
U2 163
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 6
BP 1778
EP 1781
DI 10.1039/c2cp44484d
PG 4
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 071DN
UT WOS:000313566300005
PM 23258482
ER
PT J
AU Bera, PP
Head-Gordon, M
Lee, TJ
AF Bera, Partha P.
Head-Gordon, Martin
Lee, Timothy J.
TI Association mechanisms of unsaturated C2 hydrocarbons with their
cations: acetylene and ethylene
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CYCLOBUTADIENE RADICAL-CATION; POTENTIAL-ENERGY SURFACE; FOCK
PERTURBATION-THEORY; COUPLED-CLUSTER; SPIN ORBITALS; CHEMISTRY;
DIAGNOSTICS; COMPOUND; DENSITY; IONS
AB The ion-molecule association mechanism of acetylene and ethylene with their cations is investigated by ab initio quantum chemical methods to understand the structures, association energies, and the vibrational and electronic spectra of the products. Stable puckered cyclic isomers are found as the result of first forming less stable linear and bridge isomers. The puckered cyclic complexes are calculated to be strongly bound, by 87, 35 and 56 kcal mol(-1) for acetylene-acetylene cation, ethylene-ethylene cation and acetylene-ethylene cation, respectively. These stable complexes may be intermediates that participate in further association reactions. There are no association barriers, and no significant inter-conversion barriers, so the initial linear and bridge encounter complexes are unlikely to be observable. However, the energy gap between the bridged and cyclic puckered isomers greatly differs from complex to complex: it is 44 kcal mol(-1) in C4H4+, but only 6 kcal mol(-1) in C4H8+. The accurate CCSD(T) calculations summarized above are also compared against less computationally expensive MP2 and density functional theory (DFT) calculations for structures, relative energies, and vibrational spectra. Calculated vibrational spectra are compared against available experiments for cyclobutadiene cation. Electronic spectra are also calculated using time-dependent DFT.
C1 [Bera, Partha P.; Lee, Timothy J.] NASA, Ames Res Ctr, Mountain View, CA 94035 USA.
[Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Head-Gordon, Martin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Lee, TJ (reprint author), NASA, Ames Res Ctr, MS 245-1, Mountain View, CA 94035 USA.
EM Timothy.J.Lee@nasa.gov
RI Lee, Timothy/K-2838-2012; Bera, Partha /K-8677-2012
FU NASA [10-APRA10-167]; BAERI; NASA's laboratory astrophysics 'Carbon in
the Galaxy' consortium grant [NNH10ZDA001N]
FX PPB gratefully acknowledges a fellowship award from the NASA
postdoctoral program administered by the Oak Ridge Associated
Universities (ORAU) and BAERI for funding. PPB thanks Dr Julia Rice for
sharing her expertise in optimizing transition states. The authors thank
Big Apple Bagel, Pleasanton, CA for treating us well over our countless
meetings. The authors gratefully acknowledge support from the NASA grant
10-APRA10-167 and support from NASA's laboratory astrophysics 'Carbon in
the Galaxy' consortium grant (NNH10ZDA001N).
NR 43
TC 11
Z9 11
U1 1
U2 28
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 6
BP 2012
EP 2023
DI 10.1039/c2cp43740f
PG 12
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 071DN
UT WOS:000313566300033
PM 23258256
ER
PT J
AU Sun, L
Li, CL
Xue, ZJ
Simmons, BA
Singh, S
AF Sun, Lan
Li, Chenlin
Xue, Zhengjun
Simmons, Blake A.
Singh, Seema
TI Unveiling high-resolution, tissue specific dynamic changes in corn
stover during ionic liquid pretreatment
SO RSC ADVANCES
LA English
DT Article
ID SULFURIC-ACID PRETREATMENT; FIBER EXPANSION AFEX; ENZYMATIC-HYDROLYSIS;
LIME PRETREATMENT; ORGANOSOLV PRETREATMENT; CELLULOSE DISSOLUTION;
WHEAT-STRAW; POPLAR WOOD; DILUTE-ACID; BIOMASS
AB Confocal Raman microscopy and confocal fluorescence microscopy were used to understand the mechanism of ionic liquid (IL) pretreatment of corn stover stem using 1-ethyl-3-methylimidazolium acetate. Three different cell types including tracheids, sclerenchyma cells and parenchyma cells were analyzed during IL pretreatment. We have established a direct correlation between changes in both the morphology and chemical composition of these plant cell walls during IL pretreatment as well as specific cell type information. It was observed that cell wall swelling occurs primarily in the secondary plant cell walls and the IL had little effect on compound middle lamella in terms of swelling. Accordingly, more significant cell wall swelling and distortion was observed in sclerenchyma cells and tracheids than in parenchyma cells, which contain primary plant cell walls. Lignin dissolution was faster in the secondary cell walls, while there was no preferential cellulose dissolution. Surprisingly, with a much thicker cell wall and a much higher original lignin content than parenchyma cells, tracheids showed much faster lignin and cellulose dissolution and cell wall swelling. Sclerenchyma cells showed an intermediate rate of lignin dissolution, while the cellulose dissolution rate and degree of cell wall swelling was comparable to that observed for tracheids. These results suggest that there is a synergistic mechanism of lignocellulose dissolution regarding cellulose and lignin dissolution and cell wall swelling that occurs during IL pretreatment. This study provides valuable new insights towards the mechanism of ionic liquid pretreatment and can potentially assist researchers in cell wall engineering for efficient cell wall deconstruction using ILs, and the methods established can be easily extended to other systems.
C1 [Sun, Lan; Li, Chenlin; Simmons, Blake A.; Singh, Seema] Lawrence Berkeley Natl Lab, Phys Biosci Div, Joint BioEnergy Inst, Emeryville, CA 94608 USA.
[Sun, Lan; Li, Chenlin; Simmons, Blake A.; Singh, Seema] Sandia Natl Labs, Biomass Sci & Convers Technol Dept, Livermore, CA 94551 USA.
[Xue, Zhengjun] Univ Calif Davis, Dept Biol & Agr Engn, Davis, CA 95616 USA.
RP Sun, L (reprint author), Lawrence Berkeley Natl Lab, Phys Biosci Div, Joint BioEnergy Inst, 5885 Hollis St, Emeryville, CA 94608 USA.
EM seesing@sandia.gov
RI Sun, Lan/C-7321-2012;
OI Li, Chenlin/0000-0002-0793-0505; 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]
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.
NR 38
TC 21
Z9 24
U1 3
U2 58
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2046-2069
J9 RSC ADV
JI RSC Adv.
PY 2013
VL 3
IS 6
BP 2017
EP 2027
DI 10.1039/c2ra20706k
PG 11
WC Chemistry, Multidisciplinary
SC Chemistry
GA 070MZ
UT WOS:000313513400059
ER
PT J
AU Kim, J
Tsouris, C
Mayes, RT
Oyola, Y
Saito, T
Janke, CJ
Dai, S
Schneider, E
Sachde, D
AF Kim, Jungseung
Tsouris, Costas
Mayes, Richard T.
Oyola, Yatsandra
Saito, Tomonori
Janke, Christopher J.
Dai, Sheng
Schneider, Erich
Sachde, Darshan
TI Recovery of Uranium from Seawater: A Review of Current Status and Future
Research Needs
SO SEPARATION SCIENCE AND TECHNOLOGY
LA English
DT Article
DE uranium adsorbents; uranium adsorption; uranium from seawater
ID INDUCED GRAFT-POLYMERIZATION; HYDROUS TITANIUM(IV) OXIDE; MACRORETICULAR
CHELATING RESIN; AMIDOXIME-FIBER ADSORBENTS; MESOPOROUS CARBON
MATERIALS; SOLID-PHASE EXTRACTION; SEA-WATER; ACTIVATED CARBON;
METAL-IONS; URANYL IONS
AB The recovery of uranium (U) from seawater has been investigated for over six decades in efforts to secure uranium sources for future energy production. The majority of the research activities have focused on inorganic materials, chelating polymers, and nanomaterials. Previous studies of uranium adsorption from aqueous solutions, mainly seawater, are reviewed here with a focus on various adsorbent materials, adsorption parameters, adsorption characterization, and marine studies. Continuous progress has been made over several decades, with adsorbent loadings approaching 3.2 mg U/g adsorbent in equilibrium with seawater. Further research is needed to improve first, the viability including improved capacity, selectivity, and kinetics, and second, the sorbent regeneration for multicycle use. An overview of the status of the uranium adsorption technology is provided and future research needs to make this technology commercially competitive are discussed.
C1 [Kim, Jungseung; Tsouris, Costas; Mayes, Richard T.; Oyola, Yatsandra; Saito, Tomonori; Janke, Christopher J.; Dai, Sheng] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Schneider, Erich; Sachde, Darshan] Univ Texas Austin, Nucl & Radiat Engn Program, Austin, TX 78712 USA.
RP Tsouris, C (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA.
EM tsourisc@ornl.gov
RI Tsouris, Costas/C-2544-2016; Saito, Tomonori/M-1735-2016; Dai,
Sheng/K-8411-2015; Mayes, Richard/G-1499-2016; Janke,
Christopher/E-1598-2017
OI Tsouris, Costas/0000-0002-0522-1027; Saito,
Tomonori/0000-0002-4536-7530; Dai, Sheng/0000-0002-8046-3931; Mayes,
Richard/0000-0002-7457-3261; Janke, Christopher/0000-0002-6076-7188
FU U.S. DOE Office of Nuclear Energy [DE-AC05-00OR22725]; Oak Ridge
National Laboratory
FX This research was conducted at the Oak Ridge National Laboratory and
supported by the U.S. DOE Office of Nuclear Energy, under Contract
DE-AC05-00OR22725 with Oak Ridge National Laboratory, managed by
UT-Battelle, LLC. Comments by David W. DePaoli are gratefully
acknowledged.
NR 232
TC 109
Z9 114
U1 26
U2 258
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA
SN 0149-6395
EI 1520-5754
J9 SEP SCI TECHNOL
JI Sep. Sci. Technol.
PD JAN 1
PY 2013
VL 48
IS 3
BP 367
EP 387
DI 10.1080/01496395.2012.712599
PG 21
WC Chemistry, Multidisciplinary; Engineering, Chemical
SC Chemistry; Engineering
GA 072OF
UT WOS:000313681000001
ER
PT J
AU Ramirez-Hernandez, A
Muller, M
de Pablo, JJ
AF Ramirez-Hernandez, Abelardo
Mueller, Marcus
de Pablo, Juan J.
TI Theoretically informed entangled polymer simulations: linear and
non-linear rheology of melts
SO SOFT MATTER
LA English
DT Article
ID MOLECULAR-WEIGHT DISTRIBUTION; CHAIN NETWORK MODEL; SLIP-LINK MODEL;
BLOCK-COPOLYMERS; NANOPATTERNED SURFACES; DIFFUSION; PREDICTIONS;
MECHANISMS; REPTATION; VISCOSITY
AB In recent years, there has been a resurgence in developing models and theories for the non-equilibrium behavior of polymeric liquids. The so-called "tube" models, gradually refined over decades of research, can now provide a description of the linear and non-linear rheology of entangled polymers that is qualitatively consistent with experiments. Such approaches, however, have been limited to homopolymers. Here we present a general formalism that relies on the concept of slip links to describe the dynamics of high polymers. In this work, it is shown to be capable of describing quantitatively the linear response of pure homopolymers and blends, the non-linear rheology of highly entangled systems, and the dynamics of diblock copolymers.
C1 [Ramirez-Hernandez, Abelardo; de Pablo, Juan J.] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.
[Ramirez-Hernandez, Abelardo; de Pablo, Juan J.] Argonne Natl Lab, Argonne, IL 60439 USA.
[Mueller, Marcus] Univ Gottingen, Inst Theoret Phys, D-37077 Gottingen, Germany.
RP de Pablo, JJ (reprint author), Univ Chicago, Inst Mol Engn, 5747 S Ellis Ave, Chicago, IL 60637 USA.
EM depablo@uchicago.edu
RI Ramirez-Hernandez, Abelardo/A-1717-2011; Muller, Marcus/B-9898-2009
OI Ramirez-Hernandez, Abelardo/0000-0002-3569-5223; Muller,
Marcus/0000-0002-7472-973X
FU National Science Foundation through the Nanoscale Science and
Engineering Center at the University of Wisconsin [DMR-0832760];
Semiconductor Research Corporation; Office of Naval Research through
MURI Award [N00014-11-1-0690]
FX The authors are grateful to Veronica Chappa and David Morse for helpful
discussions. This work is supported by the National Science Foundation
through the Nanoscale Science and Engineering Center at the University
of Wisconsin under Grant no. DMR-0832760, by the Semiconductor Research
Corporation, and by the Office of Naval Research through MURI Award
N00014-11-1-0690.
NR 39
TC 16
Z9 16
U1 4
U2 58
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1744-683X
EI 1744-6848
J9 SOFT MATTER
JI Soft Matter
PY 2013
VL 9
IS 6
BP 2030
EP 2036
DI 10.1039/c2sm26674a
PG 7
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA 071LM
UT WOS:000313594200035
ER
PT J
AU Lim, SHN
Isidorsson, J
Sun, LZ
Kwak, BL
Anders, A
AF Lim, Sunnie H. N.
Isidorsson, Jan
Sun, Lizhong
Kwak, B. Leo
Anders, Andre
TI Modeling of optical and energy performance of tungsten-oxide-based
electrochromic windows including their intermediate states
SO SOLAR ENERGY MATERIALS AND SOLAR CELLS
LA English
DT Article
DE Electrochromic windows; Smart windows; Energy simulation; Energy
efficient window modeling
ID ELECTRICAL-PROPERTIES; THIN-FILMS; EMISSIVITY; COATINGS; LITHIUM;
INDEXES
AB Tungsten-oxide-based electrochromic (EC) windows are currently the most robust and matured dynamic windows where the transmittance of visual light and near-infrared radiation can be controlled by a small applied voltage. In its standard application, the window is commonly either in its clear or colored state. In this contribution, we study the optical and energy performance of such window in the fully bleached and fully colored state as well as when it is kept in intermediate states. Different configurations in terms of placement of the EC layer stack and possible additional low-emissivity (low-E) coating within the insulated glass unit are considered. Using optical data and software tools we find that even a small coloration has a significant effect on the energy performance because the solar heat gain coefficient is readily reduced by the absorption of the EC layer stack. We compare the performance of the EC windows to commercially available solar-control (spectrally selective) low-E windows. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Lim, Sunnie H. N.; Anders, Andre] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Isidorsson, Jan; Sun, Lizhong; Kwak, B. Leo] Appl Mat Inc, Santa Clara, CA 95054 USA.
RP Anders, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM aanders@lbl.gov
RI Anders, Andre/B-8580-2009
OI Anders, Andre/0000-0002-5313-6505
FU Assistant Secretary for Energy Efficiency and Renewable Energy, Office
of Building Technology, of the US Department of Energy
[DE-AC02-05CH11231]; American Reconstruction and Reinvestment Act
[DE-EE0003838]
FX We thank Steve Selkowitz, Christian Kohler, and Rueben Mendelsberg (all
LBNL) for insightful discussions. This work was supported by the
Assistant Secretary for Energy Efficiency and Renewable Energy, Office
of Building Technology, of the US Department of Energy under Contract
no. DE-AC02-05CH11231, and by the American Reconstruction and
Reinvestment Act, under Contract DE-EE0003838.
NR 20
TC 10
Z9 11
U1 3
U2 52
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0927-0248
J9 SOL ENERG MAT SOL C
JI Sol. Energy Mater. Sol. Cells
PD JAN
PY 2013
VL 108
BP 129
EP 135
DI 10.1016/j.solmat.2012.09.010
PG 7
WC Energy & Fuels; Materials Science, Multidisciplinary; Physics, Applied
SC Energy & Fuels; Materials Science; Physics
GA 071PX
UT WOS:000313607800020
ER
PT J
AU Xie, H
Lu, JL
Shekhar, M
Elam, JW
Delgass, WN
Ribeiro, FH
Weitz, E
Poeppelmeier, KR
AF Xie, Hong
Lu, Junling
Shekhar, Mayank
Elam, Jeffery W.
Delgass, W. Nicholas
Ribeiro, Fabio H.
Weitz, Eric
Poeppelmeier, Kenneth R.
TI Synthesis of Na-Stabilized Nonporous t-ZrO2 Supports and Pt/t-ZrO2
Catalysts and Application to Water-Gas-Shift Reaction
SO ACS CATALYSIS
LA English
DT Article
DE tetragonal ZrO2; hydrothermal synthesis; Na; Pt/ZrO2; water-gas-shift
reaction
ID ATOMIC LAYER DEPOSITION; HYDROTHERMAL CONDITIONS; TETRAGONAL PHASE;
BUTANE ISOMERIZATION; ZIRCONIA POLYMORPHS; ZRO2; CRYSTALLIZATION;
NANOPARTICLES; TEMPERATURE; METHANE
AB t-ZrO2, synthesized under hydrothermal treatment conditions at 150 degrees C for 20 h using NaOH as the mineralizer, was phase stable up to 600 degrees C in air. The t-ZrO2 calcined at 600 degrees C (denoted as Z600) were nonporous spherical nanocrystallites with an average size of similar to 12 nm and a surface area of similar to 55 m(2)/g, which exhibited hydrothermal stability in a wide range of pH environments from acidic to basic conditions at 200 degrees C for 20 h. Monodispersed platinum nanoparticles similar to 1.5 +/- 0.3 nm were obtained on the Z600 supported Pt/t-ZrO2 catalyst by the Pt atomic layer deposition (AID) method. Na ions were found to play a crucial role in the formation of the stable t-ZrO2 by incorporating into the internal crystal structure of ZrO2 during the hydrothermal synthesis. The rate of water-gas-shift (WGS) reaction per mole of surface Pt on the Pt/Z600 catalyst was about five times higher compared to the catalysts prepared on commercial nonporous ZrO2. The incorporation of Na into the t-ZrO2 structure had a synergistic effect: stabilizing ZrO2 in the tetragonal phase and promoting the WGS reaction.
C1 [Xie, Hong; Weitz, Eric; Poeppelmeier, Kenneth R.] Northwestern Univ, Dept Chem, Ctr Catalysis & Surface Sci, Evanston, IL 60208 USA.
[Lu, Junling; Elam, Jeffery W.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
[Shekhar, Mayank; Delgass, W. Nicholas; Ribeiro, Fabio H.] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA.
RP Poeppelmeier, KR (reprint author), Northwestern Univ, Dept Chem, Ctr Catalysis & Surface Sci, 2145 Sheridan Rd, Evanston, IL 60208 USA.
EM krp@northwestern.edu
RI Lu, Junling/F-3791-2010
OI Lu, Junling/0000-0002-7371-8414
FU Institute for Atom-efficient Chemical Transformations (IACT), an Energy
Frontier Research Center; U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences
FX This material is based upon work supported as part of the Institute for
Atom-efficient Chemical Transformations (IACT), an Energy Frontier
Research Center funded by the U.S. Department of Energy, Office of
Science, Office of Basic Energy Sciences. We thank Mr. Yuyuan Lin for
helping with HRTEM images.
NR 47
TC 23
Z9 24
U1 5
U2 115
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 JAN
PY 2013
VL 3
IS 1
BP 61
EP 73
DI 10.1021/cs300596q
PG 13
WC Chemistry, Physical
SC Chemistry
GA 066KX
UT WOS:000313220800012
ER
PT J
AU Lin, JD
Aloni, S
Altoe, V
Webb, SM
Ryder, MI
Ho, SP
AF Lin, J. D.
Aloni, S.
Altoe, V.
Webb, S. M.
Ryder, M. I.
Ho, S. P.
TI Elastic discontinuity due to ectopic calcification in a human fibrous
joint
SO ACTA BIOMATERIALIA
LA English
DT Article
DE Ectopic calcification; Elastic discontinuity; Structure; Chemical
composition; Cementum
ID NANO-MECHANICAL PROPERTIES; CEMENTUM-DENTIN JUNCTION;
ELECTRON-MICROSCOPY; NANOMECHANICAL PROPERTIES; PERIODONTAL-LIGAMENT;
COLLAGEN FIBRILS; ENAMEL JUNCTION; CALCULUS; TISSUE; BONE
AB Disease can alter natural ramp-like elastic gradients to steeper step-like profiles at soft-hard tissue interfaces. Prolonged function can further mediate mechanochemical events that alter biomechanical response within diseased organs. In this study, a human bone-tooth fibrous joint was chosen as a model system, in which the effects of bacterial-induced disease, i.e. periodontitis, on natural elastic gradients were investigated. Specifically, the effects of ectopic biomineral, i.e. calculus, on innate chemical and elastic gradients within the cementum-dentin complex, both of which are fundamental parameters to load-bearing tissues, are investigated through comparisons with a healthy complex. Complementary techniques for mapping changes in physicochemical properties as a result of disease included micro X-ray computed tomography, microprobe micro X-ray fluorescence imaging, transmission electron and atomic force microscopy (AFM) techniques, and AFM-based nanoindentation. Results demonstrated primary effects as derivatives of ectopic mineralization within the diseased fibrous joint. Ectopic mineralization with no cementum resorption, but altered cementum physicochemical properties with increasing X-ray attenuation, exhibited stratified concretion with increasing X-ray fluorescence counts of calcium and phosphorus elements in the extracellular matrix in correlation with decreased hygroscopicity, indenter displacement, and apparent strain-relieving characteristics. Disease progression, identified as concretion through the periodontal ligament (PDL)-cementum enthesis, and sometimes the originally hygroscopic cementum-dentin junction, resulted in a significantly increased indentation elastic modulus (3.16 +/- 1.19 GPa) and a shift towards a discontinuous interface compared with healthy conditions (1.54 +/- 0.83 GPa) (Student's t-test, P < 0.05). The observed primary effects could result in secondary downstream effects, such as compromised mechanobiology at the mechanically active PDL-cementum enthesis that can catalyze progression of disease. Published by Elsevier Ltd. on behalf of Acta Materialia Inc.
C1 [Lin, J. D.; Ho, S. P.] Univ Calif San Francisco, Dept Prevent & Restorat Dent Sci, Div Biomat & Bioengn, San Francisco, CA 94143 USA.
[Aloni, S.; Altoe, V.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
[Webb, S. M.] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA USA.
[Ryder, M. I.] Univ Calif San Francisco, Dept Orofacial Sci, San Francisco, CA 94143 USA.
RP Ho, SP (reprint author), Univ Calif San Francisco, Dept Prevent & Restorat Dent Sci, Div Biomat & Bioengn, San Francisco, CA 94143 USA.
EM sunita.ho@ucsf.edu
RI Webb, Samuel/D-4778-2009; Foundry, Molecular/G-9968-2014;
OI Webb, Samuel/0000-0003-1188-0464; Ho, Sunita/0000-0001-9999-8226
FU Office of Science, Office of Basic Energy Sciences, of the U.S.
Department of Energy [DE-AC02-05CH11231]; NIH/NIDCR [R00DE018212,
NIH/NIDCR-R01DE022032, T32 DE07306]; NIH/NCRR [S10RR026645]; Department
of Preventive and Restorative Dental Sciences, UCSF; Department of
Orofacial Sciences, UCSF
FX The authors thank Dr. Jim De Yoreo, Molecular Foundry, LBNL, CA, and Dr.
Arthur Veis, Northwestern University Medical School, IL, for the many
insightful discussions. Microprobe mu-XRF imaging was performed at the
Stanford Synchrotron Radiation Lightsource (SSRL), SLAC National
Accelerator Laboratory, Stanford University, CA. The authors also thank
Lawrence Berkeley National Laboratories, for the use of SEM and BSE, and
Dr. Peter Sargent, PhD, Department of Cell and Tissue Biology, UCSF, for
the use of the ultramicrotome. Work at the Molecular Foundry was
supported by the Office of Science, Office of Basic Energy Sciences, of
the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
Support was provided by NIH/NIDCR R00DE018212, NIH/NIDCR-R01DE022032,
NIH/NIDCR T32 DE07306, NIH/NCRR S10RR026645, and Departments of
Preventive and Restorative Dental Sciences and Orofacial Sciences, UCSF.
NR 70
TC 3
Z9 3
U1 0
U2 16
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 1742-7061
J9 ACTA BIOMATER
JI Acta Biomater.
PD JAN
PY 2013
VL 9
IS 1
BP 4787
EP 4795
DI 10.1016/j.actbio.2012.08.021
PG 9
WC Engineering, Biomedical; Materials Science, Biomaterials
SC Engineering; Materials Science
GA 068OV
UT WOS:000313376900035
PM 22917805
ER
PT J
AU Liu, X
Rahaman, MN
Fu, Q
AF Liu, Xin
Rahaman, Mohamed N.
Fu, Qiang
TI Bone regeneration in strong porous bioactive glass (13-93) scaffolds
with an oriented microstructure implanted in rat calvarial defects
SO ACTA BIOMATERIALIA
LA English
DT Article
DE Bone regeneration; Bioactive glass scaffold; Rat calvarial defect model;
Mineralization; Mechanical response
ID CAMPHENE-BASED SUSPENSIONS; MECHANICAL-PROPERTIES; CERAMIC SCAFFOLDS;
HYDROXYAPATITE; SIZE; OSTEOGENESIS; SILICATE; STRENGTH; POROSITY;
INGROWTH
AB There is a need for synthetic bone graft substitutes to repair large bone defects resulting from trauma, malignancy and congenital diseases. Bioactive glass has attractive properties as a scaffold material but factors that influence its ability to regenerate bone in vivo are not well understood. In the present work, the ability of strong porous scaffolds of 13-93 bioactive glass with an oriented microstructure to regenerate bone was evaluated in vivo using a rat calvarial defect model. Scaffolds with an oriented microstructure of columnar pores (porosity = 50%; pore diameter = 50-150 mu m) showed mostly osteoconductive bone regeneration, and new bone formation, normalized to the available pore area (volume) of the scaffolds, increased from 37% at 12 weeks to 55% at 24 weeks. Scaffolds of the same glass with a trabecular microstructure (porosity = 80%; pore width = 100-500 mu m), used as the positive control, showed bone regeneration in the pores of 25% and 46% at 12 and 24 weeks, respectively. The brittle mechanical response of the as-fabricated scaffolds changed markedly to an elastoplastic response in vivo at both implantation times. These results indicate that both groups of 13-93 bioactive glass scaffolds could potentially be used to repair large bone defects, but scaffolds with the oriented microstructure could also be considered for the repair of loaded bone. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Liu, Xin; Rahaman, Mohamed N.] Missouri Univ Sci & Technol, Dept Mat Sci & Engn, Ctr Bone & Tissue Repair & Regenerat, Rolla, MO 65409 USA.
[Fu, Qiang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Rahaman, MN (reprint author), Missouri Univ Sci & Technol, Dept Mat Sci & Engn, Ctr Bone & Tissue Repair & Regenerat, Rolla, MO 65409 USA.
EM rahaman@mst.edu
FU National Institutes of Health, National Institute of Arthritis,
Musculoskeletal and Skin Diseases (NIAMS) [1R15AR056119-01]; US Army
Medical Research Acquisition Activity [W81XWH-08-1-0765]
FX This work was supported by the National Institutes of Health, National
Institute of Arthritis, Musculoskeletal and Skin Diseases (NIAMS), Grant
No. 1R15AR056119-01, and by the US Army Medical Research Acquisition
Activity, under Contract No. W81XWH-08-1-0765. The authors would like to
thank Mo-Sci Corp., Rolla, MO for the bioactive glass used in this work,
Dr. R.F. Brown for assistance with animal surgeries, and the Advanced
Light Source, Lawrence Berkeley National Lab, for use of the dedicated
X-ray tomography beamline.
NR 45
TC 37
Z9 40
U1 2
U2 25
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 1742-7061
J9 ACTA BIOMATER
JI Acta Biomater.
PD JAN
PY 2013
VL 9
IS 1
BP 4889
EP 4898
DI 10.1016/j.actbio.2012.08.029
PG 10
WC Engineering, Biomedical; Materials Science, Biomaterials
SC Engineering; Materials Science
GA 068OV
UT WOS:000313376900045
PM 22922251
ER
PT J
AU Badger, J
Chie-Leon, B
Logan, C
Sridhar, V
Sankaran, B
Zwart, PH
Nienaber, V
AF Badger, John
Chie-Leon, Barbara
Logan, Cheyenne
Sridhar, Vandana
Sankaran, Banumathi
Zwart, Peter H.
Nienaber, Vicki
TI Structure determination of LpxD from the lipopolysaccharide-synthesis
pathway of Acinetobacter baumannii
SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY AND CRYSTALLIZATION
COMMUNICATIONS
LA English
DT Article
AB Acinetobacter baumannii is a Gram-negative bacterium that is resistant to many currently available antibiotics. The protein LpxD is a component of the biosynthetic pathway for lipopolysaccharides in the outer membrane of this bacterium and is a potential target for new antibacterial agents. This paper describes the structure determination of apo forms of LpxD in space groups P2(1) and P4(3)22. These crystals contained six and three copies of the protein molecule in the asymmetric unit and diffracted to 2.8 and 2.7 angstrom resolution, respectively. A comparison of the multiple protein copies in the asymmetric units of these crystals reveals a common protein conformation and a conformation in which the relative orientation between the two major domains in the protein is altered.
C1 [Badger, John; Chie-Leon, Barbara; Logan, Cheyenne; Sridhar, Vandana; Nienaber, Vicki] Zenobia Therapeut Inc, La Jolla, CA 92037 USA.
[Sankaran, Banumathi; Zwart, Peter H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley Ctr Struct Biol, Phys Biosci Div, Berkeley, CA 94720 USA.
RP Badger, J (reprint author), Zenobia Therapeut Inc, 505 Coast Blvd S,Suite 111, La Jolla, CA 92037 USA.
EM john@zenobiatherapeutics.com
FU National Institutes of Health, National Institute of General Medical
Sciences; Howard Hughes Medical Institute; Office of Basic Energy
Sciences of the US Department of Energy [DE-AC02-05CH11231]
FX The Berkeley Center for Structural Biology is supported in part by the
National Institutes of Health, National Institute of General Medical
Sciences and the Howard Hughes Medical Institute. The Advanced Light
Source is supported by the Director, Office of Basic Energy Sciences of
the US Department of Energy under Contract No. DE-AC02-05CH11231. We
thank Rick Walter and Gina Ranieri (Shamrock Structures) for data
collection at the Advanced Photon Source.
NR 10
TC 4
Z9 4
U1 0
U2 4
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1744-3091
J9 ACTA CRYSTALLOGR F
JI Acta Crystallogr. F-Struct. Biol. Cryst. Commun.
PD JAN
PY 2013
VL 69
BP 6
EP 9
DI 10.1107/S1744309112048890
PN 1
PG 4
WC Biochemical Research Methods; Biochemistry & Molecular Biology;
Biophysics; Crystallography
SC Biochemistry & Molecular Biology; Biophysics; Crystallography
GA 064EO
UT WOS:000313055000003
PM 23295477
ER
PT J
AU Palani, K
Burley, SK
Swaminathan, S
AF Palani, Kandavelu
Burley, Stephen K.
Swaminathan, Subramanyam
TI Structure of alanine racemase from Oenococcus oeni with bound pyridoxal
5 '-phosphate
SO ACTA CRYSTALLOGRAPHICA SECTION F-STRUCTURAL BIOLOGY AND CRYSTALLIZATION
COMMUNICATIONS
LA English
DT Article
ID BACILLUS-STEAROTHERMOPHILUS; DRUG DESIGN; CYCLOSERINE; MECHANISM;
PRODUCT; ENZYME; MUTANT; BINDS
AB The crystal structure of alanine racemase from Oenococcus oeni has been determined at 1.7 angstrom resolution using the single-wavelength anomalous dispersion (SAD) method and selenium-labelled protein. The protein exists as a symmetric dimer in the crystal, with both protomers contributing to the two active sites. Pyridoxal 5'-phosphate, a cofactor, is bound to each monomer and forms a Schiff base with Lys39. Structural comparison of alanine racemase from O. oeni (Alr) with homologous family members revealed similar domain organization and cofactor binding.
C1 [Palani, Kandavelu; Swaminathan, Subramanyam] Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.
[Burley, Stephen K.] Eli Lilly & Co, San Diego, CA 92121 USA.
RP Swaminathan, S (reprint author), Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.
EM swami@bnl.gov
FU National Institute of General Medical Sciences under DOE [GM074945,
DEAC02-98CH10886]; Brookhaven National Laboratory
FX This research was supported by a U54 award from the National Institute
of General Medical Sciences to the NYSGXRC (GM074945; PI SKB) under DOE
Prime Contract No. DEAC02-98CH10886 with Brookhaven National Laboratory.
We gratefully acknowledge data-collection support from beamline X12C at
the National Synchrotron Light Source.
NR 30
TC 2
Z9 3
U1 0
U2 18
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1744-3091
J9 ACTA CRYSTALLOGR F
JI Acta Crystallogr. F-Struct. Biol. Cryst. Commun.
PD JAN
PY 2013
VL 69
BP 15
EP 19
DI 10.1107/S1744309112047276
PN 1
PG 5
WC Biochemical Research Methods; Biochemistry & Molecular Biology;
Biophysics; Crystallography
SC Biochemistry & Molecular Biology; Biophysics; Crystallography
GA 064EO
UT WOS:000313055000005
PM 23295479
ER
PT J
AU Xiao, HY
Zhang, Y
Weber, WJ
AF Xiao, H. Y.
Zhang, Y.
Weber, W. J.
TI Thermodynamic properties of CexTh1-xO2 solid solution from
first-principles calculations
SO ACTA MATERIALIA
LA English
DT Article
DE CeO2-ThO2 solid solution; Thermal expansion; Thermal conductivity; Ab
initio lattice dynamics
ID LATTICE THERMAL-EXPANSION; GROUND-STATE PROPERTIES; HEAT-CAPACITIES;
THORIA-URANIA; CONDUCTIVITY; THO2; CEO2; IRRADIATION; DYNAMICS; FLUORITE
AB A systematic study based on first-principles calculations along with a quasi-harmonic approximation has been conducted to calculate the thermodynamic properties of the CexTh1-xO2 solid solution. The predicted density, thermal expansion coefficients, heat capacity and thermal conductivity for the CexTh1-xO2 solid solution all agree well with the available experimental data. The thermal expansion coefficient for ThO2 increases with CeO2 substitution, and complete substitution shows the highest expansion coefficient. On the other hand, the mixed CexTh1-xO2 (0 < x < 1) solid solution generally exhibits lower heat capacity and thermal conductivity than the ThO2 and CeO2 end members. Our calculations indicate a strong effect of Ce concentration on the thermodynamic properties of the CexTh1-xO2 solid solution. (c) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Xiao, H. Y.; Zhang, Y.; Weber, W. J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
[Zhang, Y.; Weber, W. J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
RP Xiao, HY (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
EM hxiao@utk.edu
RI Weber, William/A-4177-2008
OI Weber, William/0000-0002-9017-7365
FU Materials Science of Actinides, an Energy Frontier Research Center; U.S.
Department of Energy, Office of Science, Office of Basic Energy Sciences
FX This work was supported as part of the Materials Science of Actinides,
an Energy Frontier Research Center funded by the U.S. Department of
Energy, Office of Science, Office of Basic Energy Sciences. The
theoretical calculations were performed using the supercomputer
resources at the Environmental Molecular Sciences Laboratory located at
the Pacific Northwest National Laboratory, and the National Energy
Research Scientific Computing Center located at the Lawrence Berkeley
National Laboratory.
NR 80
TC 19
Z9 19
U1 3
U2 63
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6454
EI 1873-2453
J9 ACTA MATER
JI Acta Mater.
PD JAN
PY 2013
VL 61
IS 2
BP 467
EP 476
DI 10.1016/j.actamat.2012.09.050
PG 10
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering
SC Materials Science; Metallurgy & Metallurgical Engineering
GA 068VI
UT WOS:000313393900005
ER
PT J
AU Yu, LP
Kokenyesi, RS
Keszler, DA
Zunger, A
AF Yu, Liping
Kokenyesi, Robert S.
Keszler, Douglas A.
Zunger, Alex
TI Inverse Design of High Absorption Thin-Film Photovoltaic Materials
SO ADVANCED ENERGY MATERIALS
LA English
DT Article
DE hotovoltaic absorber; tandem solar cells; photovoltaics; thin film;
chalcogenide semiconductor
ID AUGMENTED-WAVE METHOD; SOLAR-CELLS; DEPOSITION; ENERGY
C1 [Yu, Liping; Zunger, Alex] Univ Colorado, Boulder, CO 80309 USA.
[Kokenyesi, Robert S.; Keszler, Douglas A.] Oregon State Univ, Dept Chem, Corvallis, OR 97331 USA.
[Yu, Liping] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Yu, LP (reprint author), Univ Colorado, Boulder, CO 80309 USA.
EM yuliping@gmail.com
RI Yu, Liping/B-4640-2008;
OI Keszler, Douglas/0000-0002-7112-1171
FU U.S. DOE, Office of Science, Energy Frontier Research Centers; U.S. DOE
EERE [DEAC36-08GO28308]
FX This work was supported by U.S. DOE, Office of Science, Energy Frontier
Research Centers, and used capabilities of the NREL Computational
Sciences Center supported by U.S. DOE EERE, under Grant No.
DEAC36-08GO28308 to NREL. The "Center for Inverse Design" is a DOE
Energy Frontier Research Center.
NR 31
TC 72
Z9 72
U1 12
U2 156
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1614-6832
J9 ADV ENERGY MATER
JI Adv. Energy Mater.
PD JAN
PY 2013
VL 3
IS 1
BP 43
EP 48
DI 10.1002/aenm.201200538
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary; Physics, Applied; Physics, Condensed Matter
SC Chemistry; Energy & Fuels; Materials Science; Physics
GA 066SD
UT WOS:000313239600006
ER
PT J
AU Fang, Y
Pandey, AK
Nardes, AM
Kopidakis, N
Burn, PL
Meredith, P
AF Fang, Yuan
Pandey, Ajay K.
Nardes, Alexandre M.
Kopidakis, Nikos
Burn, Paul L.
Meredith, Paul
TI A Narrow Optical Gap Small Molecule Acceptor for Organic Solar Cells
SO ADVANCED ENERGY MATERIALS
LA English
DT Article
DE photoexcited hole transfer; narrow optical gap acceptors; non-fullerene
acceptors; organic solar cells; time resolved microwave conductivity
ID PHOTOVOLTAIC APPLICATIONS; SEMICONDUCTING POLYMERS; CONJUGATED POLYMERS;
HIGH-PERFORMANCE; CHARGE; HETEROJUNCTIONS; GENERATION; FILMS; YIELD
C1 [Fang, Yuan; Pandey, Ajay K.; Burn, Paul L.; Meredith, Paul] Univ Queensland, Ctr Organ Photon & Elect, Brisbane, Qld 4072, Australia.
[Nardes, Alexandre M.; Kopidakis, Nikos] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Pandey, AK (reprint author), Univ Queensland, Ctr Organ Photon & Elect, Brisbane, Qld 4072, Australia.
EM a.pandey@uq.edu.au; p.burn2@uq.edu.au; meredith@physics.uq.edu.au
RI Pandey, Ajay/B-5562-2008; Burn, Paul/F-5347-2010; Meredith,
Paul/E-6092-2013; Nardes, Alexandre/C-8556-2012; Kopidakis,
Nikos/N-4777-2015
OI Pandey, Ajay/0000-0002-6599-745X;
FU Australian Research Council [FF0668728]; University of Queensland
(Strategic Initiative-Centre for Organic Photonics Electronics);
Queensland Government (National and International Research Alliances
Program-"Queensland Organic Solar Cell Alliance"); "Molecularly
Engineered Energy Materials", an Energy Frontier Research Center; U.S.
Department of Energy, Office of Science, Office of Basic Energy Sciences
[DE-SC0001342:001]
FX PLB is recipient of an Australian Research Council Federation Fellowship
(Project number FF0668728). PM is a Vice Chancellor's Senior Research
Fellow. We acknowledge funding from the University of Queensland
(Strategic Initiative-Centre for Organic Photonics & Electronics), the
Queensland Government (National and International Research Alliances
Program-"Queensland Organic Solar Cell Alliance"). This work was
performed in part at the Queensland node of the Australian National
Fabrication Facility (ANFF-Q). AMN and NK acknowledge funding from
"Molecularly Engineered Energy Materials", an Energy Frontier Research
Center funded by the U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences under Contract Number DE-SC0001342:001.
NR 28
TC 61
Z9 62
U1 3
U2 121
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1614-6832
J9 ADV ENERGY MATER
JI Adv. Energy Mater.
PD JAN
PY 2013
VL 3
IS 1
BP 54
EP 59
DI 10.1002/aenm.201200372
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary; Physics, Applied; Physics, Condensed Matter
SC Chemistry; Energy & Fuels; Materials Science; Physics
GA 066SD
UT WOS:000313239600008
ER
PT J
AU Trahey, L
Karan, NK
Chan, MKY
Lu, J
Ren, Y
Greeley, J
Balasubramanian, M
Burrell, AK
Curtiss, LA
Thackeray, MM
AF Trahey, Lynn
Karan, Naba K.
Chan, Maria K. Y.
Lu, Jun
Ren, Yang
Greeley, Jeffrey
Balasubramanian, Mahalingam
Burrell, Anthony K.
Curtiss, Larry A.
Thackeray, Michael M.
TI Synthesis, Characterization, and Structural Modeling of High-Capacity,
Dual Functioning MnO2 Electrode/Electrocatalysts for Li-O2 Cells
SO ADVANCED ENERGY MATERIALS
LA English
DT Article
DE Li-O2; batteries; MnO2; electrocatalysts; electrodes
ID ALPHA-MANGANESE-DIOXIDE; V LITHIUM BATTERIES; LI-AIR BATTERIES;
CATALYTIC DECOMPOSITION; CARBONATE ELECTROLYTES; OXIDES; ELECTRODES;
STABILITY; ION; LIMITATIONS
AB It has become clear that cycling lithium-oxygen cells in carbonate electrolytes is impractical, as electrolyte decomposition, triggered by oxygen reduction products, dominates the cell chemistry. This research shows that employing an a-MnO2/ramsdellite-MnO2 electrode/electrocatalyst results in the formation of lithium-oxide-like discharge products in propylene carbonate, which has been reported to be extremely susceptible to decomposition. X-ray photoelectron data have shown that what are likely lithium oxides (Li2O2 and Li2O) appear to form and decompose on the air electrode surface, particularly at the MnO2 surface, while Li2CO3 is also formed. By contrast, cells without a-MnO2/ramsdellite-MnO2 fail rapidly in electrochemical cycling, likely due to the differences in the discharge product. Relatively high electrode capacities, up to 5000 mAh/g (carbon + electrode/electrocatalyst), have been achieved with non-optimized air electrodes. Insights into reversible insertion reactions of lithium, lithium peroxide (Li2O2) and lithium oxide (Li2O) in the tunnels of a-MnO2, and the reaction of lithium with ramsdellite-MnO2, as determined by first principles density functional theory calculations, are used to provide a possible explanation for some of the observed results. It is speculated that a Li2O-stabilized and partially-lithiated electrode component, 0.15Li2O.a-LixMnO2, that has Mn4+/3+ character may facilitate the Li2O2/Li2O discharge/charge chemistries providing dual electrode/electrocatalyst functionality.
C1 [Trahey, Lynn; Lu, Jun; Burrell, Anthony K.; Thackeray, Michael M.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
[Karan, Naba K.; Ren, Yang; Balasubramanian, Mahalingam] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA.
[Chan, Maria K. Y.; Greeley, Jeffrey; Curtiss, Larry A.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
[Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
RP Trahey, L (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM trahey@anl.gov
RI Chan, Maria /B-7940-2011
OI Chan, Maria /0000-0003-0922-1363
FU US Department of Energy; Center for Electrical Energy Storage: Tailored
Interfaces, an Energy Frontier Research Center; US Department of Energy,
Office of Science, Office of Basic Energy Sciences; Department of Energy
(DOE) Office of Energy Efficiency and Renewable Energy (EERE)
Postdoctoral Research Award under the EERE Vehicles Technology Program;
DOE [DE-AC05-06OR23100]; US DOE, NSERC (Canada); US Department of
Energy, Office of Science, Office of Basic Energy Sciences
[DE-AC02-06CH11357]
FX Financial support from the US Department of Energy is gratefully
acknowledged. Elemental analysis using ICP-OES was provided by Argonne's
Analytical Chemistry Laboratory. Jeff Fortner (TEM), Jianglan Shui
(BET), and Joseph S. Gregar (custom glass chambers) are gratefully
acknowledged. XAS studies were carried out at sector 20-BM (XSD/PNC) in
the Advanced Photon Source. M. C. and J.G. (theoretical modeling) were
supported by the Center for Electrical Energy Storage: Tailored
Interfaces, an Energy Frontier Research Center funded by the US
Department of Energy, Office of Science, Office of Basic Energy Sciences
and gratefully acknowledge use of the Fusion cluster in the Laboratory
Computing Resource Center at Argonne National Laboratory. J.L. was
supported by the Department of Energy (DOE) Office of Energy Efficiency
and Renewable Energy (EERE) Postdoctoral Research Award under the EERE
Vehicles Technology Program administered by the Oak Ridge Institute for
Science and Education (ORISE) for the DOE. ORISE is managed by Oak Ridge
Associated Universities (ORAU) under DOE contract number
DE-AC05-06OR23100. Work at XSD/PNC is supported by the US DOE, NSERC
(Canada) and its founding institutions. Use of the Center for Nanoscale
Materials was supported by the US Department of Energy, Office of
Science, Office of Basic Energy Sciences, under contract No.
DE-AC02-06CH11357.
NR 47
TC 56
Z9 56
U1 30
U2 380
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1614-6832
J9 ADV ENERGY MATER
JI Adv. Energy Mater.
PD JAN
PY 2013
VL 3
IS 1
BP 75
EP 84
DI 10.1002/aenm.201200037
PG 10
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary; Physics, Applied; Physics, Condensed Matter
SC Chemistry; Energy & Fuels; Materials Science; Physics
GA 066SD
UT WOS:000313239600011
ER
PT J
AU Shingledecker, JP
Pint, BA
Sabau, AS
Fry, AT
Wright, IG
AF Shingledecker, J. P.
Pint, B. A.
Sabau, A. S.
Fry, A. T.
Wright, I. G.
TI Managing Steam-Side Oxidation and Exfoliation in USC Boiler Tubes
SO ADVANCED MATERIALS & PROCESSES
LA English
DT Article
AB Materials are the key enabling technology driving development of high-efficiency power plants, which requires better fundamental and practical understanding of the effects of operating environments.
C1 [Shingledecker, J. P.] Elect Power Res Inst, Fossil Mat & Repair Program P87, Charlotte, NC 28262 USA.
[Pint, B. A.; Sabau, A. S.] Oak Ridge Natl Lab, Oak Ridge, TN USA.
[Fry, A. T.] Natl Phys Lab, Teddington TW11 0LW, Middx, England.
[Wright, I. G.] Wright HT, Denver, CO USA.
RP Shingledecker, JP (reprint author), Elect Power Res Inst, Fossil Mat & Repair Program P87, Charlotte, NC 28262 USA.
EM jshingledecker@epri.com
RI Sabau, Adrian/B-9571-2008; Pint, Bruce/A-8435-2008; Fry,
Tony/E-3448-2014
OI Sabau, Adrian/0000-0003-3088-6474; Pint, Bruce/0000-0002-9165-3335; Fry,
Tony/0000-0002-7925-1392
NR 4
TC 4
Z9 4
U1 1
U2 12
PU ASM INT
PI MATERIALS PARK
PA SUBSCRIPTIONS SPECIALIST CUSTOMER SERVICE, MATERIALS PARK, OH 44073-0002
USA
SN 0882-7958
J9 ADV MATER PROCESS
JI Adv. Mater. Process.
PD JAN
PY 2013
VL 171
IS 1
BP 23
EP 25
PG 3
WC Materials Science, Multidisciplinary
SC Materials Science
GA 068VU
UT WOS:000313395100003
ER
PT J
AU Cantrell, KJ
Carroll, KC
Buck, EC
Neiner, D
Geiszler, KN
AF Cantrell, Kirk J.
Carroll, Kenneth C.
Buck, Edgar C.
Neiner, Doinita
Geiszler, Keith N.
TI Single-pass flow-through test elucidation of weathering behavior and
evaluation of contaminant release models for Hanford tank residual
radioactive waste
SO APPLIED GEOCHEMISTRY
LA English
DT Article
ID SOLUBILITY MEASUREMENTS; URANYL; PREDICTION; 241-C-204; CARBONATE;
PHASES
AB Contaminant release models are required to evaluate and predict long-term environmental impacts of residual amounts of high-level radioactive waste after cleanup and closure of radioactively contaminated sites such as the DOE's Hanford Site. More realistic and representative models have been developed for release of U, Tc and Cr from Hanford Site tanks C-202, C-203, and C-103 residual wastes using data collected with a single-pass flow-through test (SPFT) method. These revised models indicate that contaminant release concentrations from these residual wastes will be considerably lower than previous estimates based on batch experiments. For U, a thermodynamic solubility model provides an effective description of U release, which can account for differences in pore fluid chemistry contacting the waste that could occur through time and as a result of different closure scenarios. Under certain circumstances in the SPFT experiments various Ca-rich precipitates (Ca phosphates and calcite) form on the surfaces of the waste particles, inhibiting dissolution of the underlying U phases in the waste. This behavior was not observed in previous batch experiments. For both Tc and Cr, empirical release models were developed. In the case of Tc, release from all three wastes was modeled using an equilibrium K-d model. For Cr release, a constant concentration model was applied for all three wastes. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Cantrell, Kirk J.; Carroll, Kenneth C.; Buck, Edgar C.; Neiner, Doinita; Geiszler, Keith N.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Cantrell, KJ (reprint author), Pacific NW Natl Lab, POB 999,Mail Stop K6-81, Richland, WA 99352 USA.
EM kirk.cantrell@pnnl.gov
RI Buck, Edgar/N-7820-2013; Carroll, Kenneth/H-5160-2011
OI Buck, Edgar/0000-0001-5101-9084; Carroll, Kenneth/0000-0003-2097-9589
FU Washington River Protection Solutions LLC (Richland, Washington); DOE by
Battelle Memorial Institute [DE-AC05-76RL01830]
FX The authors acknowledge Mike Connelly and Susan Eberlein at Washington
River Protection Solutions LLC (Richland, Washington) for providing
project funding and technical guidance. Pacific Northwest National
Laboratory is operated for DOE by Battelle Memorial Institute under
contract DE-AC05-76RL01830.
NR 31
TC 4
Z9 4
U1 0
U2 18
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0883-2927
J9 APPL GEOCHEM
JI Appl. Geochem.
PD JAN
PY 2013
VL 28
BP 119
EP 127
DI 10.1016/j.apgeochem.2012.09.004
PG 9
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA 066BX
UT WOS:000313196000013
ER
PT J
AU Tamano, K
Bruno, KS
Karagiosis, SA
Culley, DE
Deng, S
Collett, JR
Umemura, M
Koike, H
Baker, SE
Machida, M
AF Tamano, Koichi
Bruno, Kenneth S.
Karagiosis, Sue A.
Culley, David E.
Deng, Shuang
Collett, James R.
Umemura, Myco
Koike, Hideaki
Baker, Scott E.
Machida, Masayuki
TI Increased production of fatty acids and triglycerides in Aspergillus
oryzae by enhancing expressions of fatty acid synthesis-related genes
SO APPLIED MICROBIOLOGY AND BIOTECHNOLOGY
LA English
DT Article
DE Fatty acid; Triglyceride; Biofuel; Productivity; Aspergillus oryzae
ID PHYLOGENOMIC ANALYSIS; BIODIESEL PRODUCTION; LIPID-ACCUMULATION; GENOME
SEQUENCE; NIDULANS; OVERPRODUCTION; FUMIGATUS; GROWTH; ENZYME
AB Microbial production of fats and oils is being developed as a means of converting biomass to biofuels. Here we investigate enhancing expression of enzymes involved in the production of fatty acids and triglycerides as a means to increase production of these compounds in Aspergillus oryzae. Examination of the A. oryzae genome demonstrates that it contains two fatty acid synthases and several other genes that are predicted to be part of this biosynthetic pathway. We enhanced the expression of fatty acid synthesis-related genes by replacing their promoters with the promoter from the constitutively highly expressed gene tef1. We demonstrate that by simply increasing the expression of the fatty acid synthase genes we successfully increased the production of fatty acids and triglycerides by more than two-fold. Enhancement of expression of the fatty acid pathway genes ATP-citrate lyase and palmitoyl-ACP thioesterase increased productivity to a lesser extent. Increasing expression of acetyl-CoA carboxylase caused no detectable change in fatty acid levels. Increases in message level for each gene were monitored using quantitative real-time reverse transcription polymerase chain reaction. Our data demonstrate that a simple increase in the abundance of fatty acid synthase genes can increase the detectable amount of fatty acids.
C1 [Tamano, Koichi; Umemura, Myco; Machida, Masayuki] Natl Inst Adv Ind Sci & Technol, Bioprod Res Inst, Toyohira Ku, Sapporo, Hokkaido 0628517, Japan.
[Tamano, Koichi; Umemura, Myco; Koike, Hideaki; Machida, Masayuki] Natl Inst Adv Ind Sci & Technol, Bioprod Res Inst, Tsukuba, Ibaraki 3058566, Japan.
[Bruno, Kenneth S.; Karagiosis, Sue A.; Culley, David E.; Deng, Shuang; Collett, James R.; Baker, Scott E.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Machida, M (reprint author), Natl Inst Adv Ind Sci & Technol, Bioprod Res Inst, Toyohira Ku, 2-17-2-1 Tsukisamu Higashi, Sapporo, Hokkaido 0628517, Japan.
EM m.machida@aist.go.jp
FU Ministry of Economy, Trade, and Industry, Japan; Department of Energy,
USA
FX We appreciate the daily research-related paperwork by Ms. Debra Lee and
Ms. Ana Lundeby at PNNL. We are also grateful to Dr. Osamu Yamada
(National Research Institute of Brewing, Japan) for giving us
information on the DNA sequences of mutations at niaD and sC loci,
respectively, of A. oryzae RIB40 niaD sC strain that is called NS4
generally. And we thank Dr. Katsuya Gomi (Tohoku University) for
providing A. oryzae RIB40 Delta ligD::ptrA niaD sC strain, a derivative
of NS4, to construct both NS4DLP and NS4DLDP. This work was performed by
the grant-in-aid of the Ministry of Economy, Trade, and Industry, Japan.
Also this work was supported by the grant-in-aid of the Department of
Energy, USA.
NR 34
TC 28
Z9 36
U1 3
U2 43
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0175-7598
J9 APPL MICROBIOL BIOT
JI Appl. Microbiol. Biotechnol.
PD JAN
PY 2013
VL 97
IS 1
BP 269
EP 281
DI 10.1007/s00253-012-4193-y
PG 13
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA 064HS
UT WOS:000313065400025
PM 22733113
ER
PT J
AU Hastbacka, M
Dieckmann, J
Bouza, A
AF Hastbacka, Mildred
Dieckmann, John
Bouza, Antonio
TI ERV Technology Revisited
SO ASHRAE JOURNAL
LA English
DT Editorial Material
C1 [Hastbacka, Mildred; Dieckmann, John] TIAX LLC, Mech Syst Grp, Lexington, MA USA.
[Bouza, Antonio] US DOE, Washington, DC 20585 USA.
RP Hastbacka, M (reprint author), TIAX LLC, Mech Syst Grp, Lexington, MA USA.
NR 5
TC 1
Z9 1
U1 0
U2 2
PU AMER SOC HEATING REFRIGERATING AIR-CONDITIONING ENG, INC,
PI ATLANTA
PA 1791 TULLIE CIRCLE NE, ATLANTA, GA 30329 USA
SN 0001-2491
J9 ASHRAE J
JI ASHRAE J.
PD JAN
PY 2013
VL 55
IS 1
BP 65
EP 67
PG 3
WC Thermodynamics; Construction & Building Technology; Engineering,
Mechanical
SC Thermodynamics; Construction & Building Technology; Engineering
GA 068QO
UT WOS:000313381500014
ER
PT J
AU Vogel, K
AF Vogel, Kathleen M.
TI Intelligent assessment: Putting emerging biotechnology threats in
context
SO BULLETIN OF THE ATOMIC SCIENTISTS
LA English
DT Article
DE biotechnology; evolution; intelligence assessments; networks; red
teaming; revolution; sociotechnical; technological determinism
AB One of the problems with assessing the emerging threats from advances in biotechnology and the life sciences is that there are two competing narratives for understanding biotechnology development: one based on the notion of a biotech revolution and the other based on biotech evolution. The biotech revolution is a dystopian tale in which scientific advances lead to rapid changes in biotechnology, its applications, and its potential threats. The biotech evolution, however, describes slower and more complex trajectories for biotechnology development and threats. These two narratives are based on different assumptions and analytic methods, which lead to fundamentally different conclusions. The US intelligence and policy communities use the biotech revolution story line to make sense of today's bioweapons threats, but this approach fails to reflect the complex social, economic, scientific, and technical factors that shape biotechnology and life science developments. The author argues that more critical perspectives on biotechnology are needed in order to improve intelligence assessments of present and future bioweapons threats and policy regarding them.
C1 [Vogel, Kathleen M.] Cornell Univ, Dept Sci & Technol Studies, Ithaca, NY 14853 USA.
[Vogel, Kathleen M.] Cornell Univ, Judith Reppy Inst, Ithaca, NY 14853 USA.
[Vogel, Kathleen M.] US Dept State, Off Proliferat Threat Reduct, Bur Int Secur & Nonproliferat, Washington, DC USA.
RP Vogel, K (reprint author), Sandia Natl Labs, Cooperat Monitoring Ctr, Livermore, CA 94550 USA.
NR 43
TC 1
Z9 1
U1 2
U2 14
PU SAGE PUBLICATIONS LTD
PI LONDON
PA 1 OLIVERS YARD, 55 CITY ROAD, LONDON EC1Y 1SP, ENGLAND
SN 0096-3402
EI 1938-3282
J9 B ATOM SCI
JI Bull. Atom. Scient.
PD JAN-FEB
PY 2013
VL 69
IS 1
BP 43
EP 52
DI 10.1177/0096340212470813
PG 10
WC International Relations; Social Issues
SC International Relations; Social Issues
GA 065TY
UT WOS:000313173500007
ER
PT J
AU Scheins, S
Overgaard, J
Timco, GA
Stash, A
Chen, YS
Larsen, FK
Christensen, M
Jorgensen, MRV
Madsen, SR
Schmokel, MS
Iversen, BB
AF Scheins, Stephan
Overgaard, Jacob
Timco, Grigore A.
Stash, Adam
Chen, Yu-Sheng
Larsen, Finn K.
Christensen, Mogens
Jorgensen, Mads R. V.
Madsen, Solveig R.
Schmokel, Mette S.
Iversen, Bo B.
TI Pressure versus Temperature Effects on Intramolecular Electron Transfer
in Mixed-Valence Complexes
SO CHEMISTRY-A EUROPEAN JOURNAL
LA English
DT Article
DE carboxylates; electron transfer; high-pressure diffraction; mixed-valent
compounds; X-ray diffraction
ID IRON CYANOACETATE COMPLEX; X-RAY-DIFFRACTION; SOLID-STATE;
PHASE-TRANSITIONS; INTERMOLECULAR INTERACTIONS; TRINUCLEAR COMPLEXES;
MOLECULAR-CRYSTALS; SOLVATE MOLECULES; ACETATE COMPLEXES; FE-57
MOSSBAUER
AB Mixed-valence trinuclear carboxylates, [M3O(O2CR)(6)L-3] (M = metal, L = terminal ligand), have small differences in potential energy between the configurations (MMMIII)-M-II-M-III double left right arrow(MMMIII)-M-III-M-II double left right arrow(MMMII)-M-III-M-III, which means that small external changes can have large structural effects, owing to the differences in coordination geometry between M2+ and M3+ sites (e. g., about 0.2 angstrom for Fe-O bond lengths). It is well-established that the electron transfer (ET) between the metal sites in these mixed-valence molecules is strongly dependent on temperature and on the specific crystal environment; however, herein, for the first time, we examine the effect of pressure on the electron transfer. Based on single-crystal X-ray diffraction data that were measured at 15, 90, 100, 110, 130, 160, and 298 K on three different crystals, we first unexpectedly found that our batch of Fe3O (O2CC(CH3)(3))(6)-(C5H5N)(3) (1) exhibited a different temperature dependence of the ET process than previous studies of compound 1 have shown. We observed a phase transition at around 130 K that was related to complete valence trapping and Hirshfeld surface analysis revealed that this phase transition was governed by a subtle competition between C H center dot center dot center dot pi and pi center dot center dot center dot pi intermolecular interactions. Subsequent high-pressure single-crystal X-ray diffraction at pressures of 0.15, 0.35, 0.45, 0.74, and 0.96 GPa revealed that it was not possible to trigger the phase transition (i.e., valence trapping) by a reduction of the unit-cell volume, owing to this external pressure. We conclude that modulation of the ET process requires anisotropic changes in the intermolecular interactions, which occur when various directional chemical bonds are affected differently by changes in temperature, but not by the application of pressure.
C1 [Scheins, Stephan; Overgaard, Jacob; Larsen, Finn K.; Christensen, Mogens; Jorgensen, Mads R. V.; Madsen, Solveig R.; Schmokel, Mette S.; Iversen, Bo B.] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark.
[Scheins, Stephan; Stash, Adam; Chen, Yu-Sheng] Argonne Natl Lab, ChemMatCARS, Argonne, IL 60439 USA.
[Stash, Adam] Karpov Inst Phys Chem, Moscow 103064, Russia.
[Timco, Grigore A.] Univ Manchester, Sch Chem, Lewis Magnetism Lab, Manchester M13 9PL, Lancs, England.
RP Iversen, BB (reprint author), Aarhus Univ, Dept Chem, Langelandsgade 140, DK-8000 Aarhus C, Denmark.
EM bo@chem.au.dk
RI Jorgensen, Mads Ry Vogel/C-6109-2017;
OI Jorgensen, Mads Ry Vogel/0000-0001-5507-9615; Overgaard,
Jacob/0000-0001-6492-7962
FU Danish Strategic Research Council (Center for Energy Materials); Danish
National Research Foundation (Center for Materials Crystallography);
Danish Research Council for Nature and Universe (Danscatt); National
Science Foundation; Department of Energy [NSF/CHE-0822838]; National
Science Foundation-Earth Sciences [EAR-0622171]; Department of
Energy-Geosciences [DE-FG02-94ER14466]; US Department of Energy, Office
of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
FX The work was supported by The Danish Strategic Research Council (Center
for Energy Materials), the Danish National Research Foundation (Center
for Materials Crystallography) and the Danish Research Council for
Nature and Universe (Danscatt). ChemMatCARS Sector 15 is principally
supported by the National Science Foundation, Department of Energy under
grant number NSF/CHE-0822838. Portions of this work were performed at
GeoSoilEnviroCARS (Sector 13), Advanced Photon Source (APS), the Argonne
National Laboratory. GeoSoilEnviroCARS is supported by the National
Science Foundation-Earth Sciences (EAR-0622171) and by the Department of
Energy-Geosciences (DE-FG02-94ER14466). Use of the Advanced Photon
Source was supported by the US Department of Energy, Office of Science,
Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
NR 69
TC 6
Z9 6
U1 0
U2 48
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA POSTFACH 101161, 69451 WEINHEIM, GERMANY
SN 0947-6539
EI 1521-3765
J9 CHEM-EUR J
JI Chem.-Eur. J.
PD JAN
PY 2013
VL 19
IS 1
BP 195
EP 205
DI 10.1002/chem.201201669
PG 11
WC Chemistry, Multidisciplinary
SC Chemistry
GA 065OG
UT WOS:000313157200021
PM 23169277
ER
PT J
AU Guibas, L
Morozov, D
Merigot, Q
AF Guibas, Leonidas
Morozov, Dmitriy
Merigot, Quentin
TI Witnessed k-Distance
SO DISCRETE & COMPUTATIONAL GEOMETRY
LA English
DT Article
DE Distance function; Order-k Voronoi diagram; Geometric inference; Surface
reconstruction; Wasserstein noise
ID SURFACE RECONSTRUCTION; DIAGRAMS; HOMOLOGY; SAMPLES
AB Distance functions to compact sets play a central role in several areas of computational geometry. Methods that rely on them are robust to the perturbations of the data by the Hausdorff noise, but fail in the presence of outliers. The recently introduced distance to a measure offers a solution by extending the distance function framework to reasoning about the geometry of probability measures, while maintaining theoretical guarantees about the quality of the inferred information. A combinatorial explosion hinders working with distance to a measure as an ordinary power distance function. In this paper, we analyze an approximation scheme that keeps the representation linear in the size of the input, while maintaining the guarantees on the inference quality close to those for the exact but costly representation.
C1 [Guibas, Leonidas] Stanford Univ, Dept Comp Sci, Stanford, CA 94305 USA.
[Morozov, Dmitriy] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Merigot, Quentin] Univ Grenoble, Lab Jean Kuntzmann, St Martin Dheres, France.
[Merigot, Quentin] Ecole Natl Super Electrochim & Electrome Grenoble, Thermodynam & Physicochim Met Lab, CNRS, F-38402 St Martin Dheres, France.
RP Morozov, D (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM guibas@cs.stanford.edu; dmitriy@mrzv.org; quentin.merigot@imag.fr
FU French ANR [ANR-09-BLAN-0331-01]; NSF [FODAVA 0808515, CCF 1011228];
NSF/NIH [0900700]; LBNL of the DOE Office of Science, Advanced
Scientific Computing Research [KJ0402-KRD047, DE-AC02-05CH11231]
FX The authors would like to thank the anonymous referees for their
insightful feedback. This work has been partly supported by a grant from
the French ANR, ANR-09-BLAN-0331-01, NSF grants FODAVA 0808515, CCF
1011228, and NSF/NIH grant 0900700. Quentin Merigot would also like to
acknowledge the support of the Fields Institute during the revision of
this article. Dmitriy Morozov would like to acknowledge the support at
LBNL of the DOE Office of Science, Advanced Scientific Computing
Research, under award number KJ0402-KRD047, under contract number
DE-AC02-05CH11231.
NR 24
TC 6
Z9 6
U1 0
U2 1
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0179-5376
J9 DISCRETE COMPUT GEOM
JI Discret. Comput. Geom.
PD JAN
PY 2013
VL 49
IS 1
SI SI
BP 22
EP 45
DI 10.1007/s00454-012-9465-x
PG 24
WC Computer Science, Theory & Methods; Mathematics
SC Computer Science; Mathematics
GA 069LU
UT WOS:000313438500003
ER
PT J
AU Woods, J
Kozubal, E
AF Woods, Jason
Kozubal, Eric
TI A desiccant-enhanced evaporative air conditioner: Numerical model and
experiments
SO ENERGY CONVERSION AND MANAGEMENT
LA English
DT Article
DE Liquid desiccant; Air conditioning; Membrane; Model; Indirect
evaporative cooling; Experiments
ID MEMBRANE-CHARACTERISTICS; HEAT; MASS; DEHUMIDIFIER/REGENERATOR;
PERFORMANCE; DIFFUSION; EXCHANGER; CONTACTOR
AB This article presents modeling and experimental results on a recently proposed liquid desiccant air conditioner, which consists of two stages: a liquid desiccant dehumidifier and an indirect evaporative cooler. Each stage is a stack of channel pairs, where a channel pair is a process air channel separated from an exhaust air channel with a thin plastic plate. In the first stage, a liquid desiccant film, which lines the process air channels, removes moisture from the air through a porous hydrophobic membrane. An evaporating water film wets the surface of the exhaust channels and transfers the enthalpy of vaporization from the liquid desiccant into an exhaust airstream, cooling the desiccant and enabling lower outlet humidity. The second stage is a counterflow indirect evaporative cooler that siphons off and uses a portion of the cool-dry air exiting the second stage as the evaporative sink. The objectives of this article are to (1) present fluid-thermal numerical models for each stage, (2) present experimental results of prototypes for each stage, and (3) compare the modeled and experimental results. Several experiments were performed on the prototypes over a range of inlet temperatures and humidities, process and exhaust air flow rates, and desiccant concentrations and flow rates. The model predicts the experiments within +/- 10%. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Woods, Jason; Kozubal, Eric] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Woods, J (reprint author), Natl Renewable Energy Lab, 15013 Denver W Pkwy, Golden, CO 80401 USA.
EM jason.woods@nrel.gov
OI Woods, Jason/0000-0002-7661-2658
FU US Department of Energy [DE-AC36-08-GO28308]; National Renewable Energy
Laboratory
FX This work was supported by the US Department of Energy under Contract
No. DE-AC36-08-GO28308 with the National Renewable Energy Laboratory. We
want to thank Ian Graves, Redwood Stevens, and Dylan Garrett at Synapse
Product Development and Andy Lowenstein at AIL Research for their
support in prototype construction.
NR 33
TC 50
Z9 50
U1 4
U2 40
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0196-8904
J9 ENERG CONVERS MANAGE
JI Energy Conv. Manag.
PD JAN
PY 2013
VL 65
SI SI
BP 208
EP 220
DI 10.1016/j.enconman.2012.08.007
PG 13
WC Thermodynamics; Energy & Fuels; Mechanics
SC Thermodynamics; Energy & Fuels; Mechanics
GA 065FS
UT WOS:000313134500024
ER
PT J
AU Gorton, I
AF Gorton, Ian
TI Cyber Dumpster Diving: Creating New Software Systems for Less
SO IEEE SOFTWARE
LA English
DT Article
C1 Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Gorton, I (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM ian.gorton@pnnl.gov
NR 2
TC 1
Z9 1
U1 0
U2 1
PU IEEE COMPUTER SOC
PI LOS ALAMITOS
PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA
SN 0740-7459
J9 IEEE SOFTWARE
JI IEEE Softw.
PD JAN-FEB
PY 2013
VL 30
IS 1
BP 9
EP 13
PG 5
WC Computer Science, Software Engineering
SC Computer Science
GA 062JS
UT WOS:000312916700004
ER
PT J
AU Denys, RV
Zavaliy, IY
Berezovets, VV
Paul-Boncour, V
Pecharsky, VK
AF Denys, R. V.
Zavaliy, I. Yu
Berezovets, V. V.
Paul-Boncour, V.
Pecharsky, V. K.
TI Phase equilibria in the Mg-Ti-Ni system at 500 degrees C and
hydrogenation properties of selected alloys
SO INTERMETALLICS
LA English
DT Article
DE Intermetallics, miscellaneous; Ternary alloy systems; Hydrogen storage;
Mechanical alloying and milling
ID CRYSTAL-STRUCTURE; STORAGE ALLOYS; MAGNESIUM; HYDRIDES; SORPTION;
NICKEL; MG2NI; ABSORPTION; TERNARY
AB A number of ternary Mg-Ti-Ni alloys have been synthesized by high energy ball milling, followed by annealing heat treatment. On the basis of X-ray phase analysis of these alloys an isothermal section of the Mg-Ti-Ni phase diagram at 500 degrees C has been constructed. One ternary intermetallic compound with Mg3TiNi2 stoichiometry that adopts an ordered Ti2Ni-type structure has been identified. Binary cubic TiNi compound dissolves considerable amount of Mg to form a ternary phase MgxTi1-2/3xNi1-1/3x crystallizing in the CsCl-type structure and existing over the range of compositions 0 < x <= 0.5. Other binary phases do not show appreciable solubility of the third component. The hydrogenation behavior of Mg3TiNi2 compound and Mg0.5Ti0.67Ni0.83 solid solution phase has been studied. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Denys, R. V.; Zavaliy, I. Yu; Berezovets, V. V.] NAS Ukraine, Physicomech Inst, UA-79601 Lvov, Ukraine.
[Paul-Boncour, V.] CNRS, ICMPE, F-94320 Thiais, France.
[Pecharsky, V. K.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
[Pecharsky, V. K.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.
RP Zavaliy, IY (reprint author), NAS Ukraine, Physicomech Inst, 5 Naukova Str, UA-79601 Lvov, Ukraine.
EM zavaliy@ipm.lviv.ua
RI Denys, Roman/C-8386-2012
OI Denys, Roman/0000-0002-5479-8279
FU US Civilian Research and Development Foundation (CRDF)
[UKC2-2970-LV-09]; Office of Basic Energy Sciences, Materials Sciences
and Engineering Division of the Office of Science, U.S. Department of
Energy [DE-AC02-07CH11358]; Iowa State University
FX Work at the Physico-Mechanical Institute of NAS of Ukraine was supported
by the US Civilian Research and Development Foundation (CRDF), Grant
UKC2-2970-LV-09. Work at Ames Laboratory was supported by the Office of
Basic Energy Sciences, Materials Sciences and Engineering Division of
the Office of Science, U.S. Department of Energy under contract No.
DE-AC02-07CH11358 with Iowa State University.
NR 44
TC 3
Z9 3
U1 2
U2 38
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0966-9795
J9 INTERMETALLICS
JI Intermetallics
PD JAN
PY 2013
VL 32
BP 167
EP 175
DI 10.1016/j.intermet.2012.09.010
PG 9
WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy &
Metallurgical Engineering
SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering
GA 065JV
UT WOS:000313145500025
ER
PT J
AU Wu, X
Baker, I
Miller, MK
More, KL
Bei, H
Wu, H
AF Wu, X.
Baker, I.
Miller, M. K.
More, K. L.
Bei, H.
Wu, H.
TI Microstructure and mechanical behavior of directionally solidified
Fe35Ni15Mn25Al25
SO INTERMETALLICS
LA English
DT Article
DE Nanostructured intermetallics; Mechanical properties at ambient
temperature; Atom microprobe; Electron microscopy, transmission
ID SPINODAL FE30NI20MN25AL25 ALLOY; STRENGTH; MODEL
AB The effects of directional solidification (DS) processing on the microstructure and hardness of Fe35Ni15Mn25Al25 are examined. The microstructure consists of (Fe, Mn)-enriched B2-ordered (ordered b.c.c.) and (Ni, Al)-enriched L2(1)-ordered (Heusler) phases aligned along <100> directions in a complex percolating morphology. Because of the slow cooling rate during DS processing, the phase size in the DS alloy was approximately 3 times greater than that of an arc-melted alloy. Precipitates were found within both phases of the as-DS alloy, but not in the as-arc-melted alloy. Upon annealing, the phase size increased but with no significant change in the composition of the phases, while the interphase interfaces appeared to become sharper. The hardness of the DS alloy increased monotonically upon annealing, and showed an inverse relationship with the phase size before the formation of large beta-Mn-structured precipitates. Several theoretical models are considered that might explain this variation of hardness with phase width. Longer annealing resulted in growth of the beta-Mn-structured precipitates, causing a further 50% hardness increase. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Wu, X.; Baker, I.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA.
[Miller, M. K.; More, K. L.; Bei, H.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
[Wu, H.] Cent S Univ, State Key Lab Powder Met, Changsha 410083, Hunan, Peoples R China.
RP Baker, I (reprint author), Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA.
EM Ian.Baker@Dartmouth.edu
RI More, Karren/A-8097-2016;
OI More, Karren/0000-0001-5223-9097; Bei, Hongbin/0000-0003-0283-7990
FU US Department of Energy, Office of Basic Energy Sciences (DOE)
[DE-FG02-07ER46392]; Scientific User Facilities Division, Office of
Basic Energy Sciences, U.S. Department of Energy; U.S. Department of
Energy, Basic Energy Sciences, Materials Sciences and Engineering
Division
FX This research was supported by the US Department of Energy, Office of
Basic Energy Sciences (DOE grant DE-FG02-07ER46392). Research at the
ORNL ShaRE User Facility was sponsored by the Scientific User Facilities
Division, Office of Basic Energy Sciences, U.S. Department of Energy
(Dr. M. K. Miller and Dr. K. L More). Dr. H. Bei was supported by the
U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and
Engineering Division. The authors gratefully acknowledge Dr. Easo George
of Oak Ridge National Lab for provision of the large ingots for DS, and
K. F. Russell for technical assistance.
NR 30
TC 2
Z9 2
U1 0
U2 26
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0966-9795
J9 INTERMETALLICS
JI Intermetallics
PD JAN
PY 2013
VL 32
BP 413
EP 422
DI 10.1016/j.intermet.2012.07.032
PG 10
WC Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy &
Metallurgical Engineering
SC Chemistry; Materials Science; Metallurgy & Metallurgical Engineering
GA 065JV
UT WOS:000313145500056
ER
PT J
AU Tseng, CHT
Paul, BK
Chang, CH
Engelhard, MH
AF Tseng, Chih Heng T.
Paul, Brian K.
Chang, Chih-Hung
Engelhard, Mark H.
TI Continuous precipitation of ceria nanoparticles from a continuous flow
micromixer
SO INTERNATIONAL JOURNAL OF ADVANCED MANUFACTURING TECHNOLOGY
LA English
DT Article
DE Continuous flow synthesis; Ceria; Nanoparticles; Microreactor;
Micromixer
ID ULTRAVIOLET-ABSORPTION SPECTRA; CDSE NANOCRYSTALS; CEO2 NANOPARTICLES;
BLUE-SHIFT; PARTICLES; CERIUM(IV); SIZE; PYROLYSIS; BEHAVIOR; POWDERS
AB Cerium oxide nanoparticles were continuously precipitated from a solution of cerium(III) nitrate and ammonium hydroxide using a static microchannel T-mixer. T-mixer synthesis results were compared with synthesis results from batch precipitation. Findings show that the method of mixing is important in the ceria precipitation process. Uniform porous film structures and nanorods were produced when the particle chemistry was synthesized using T-mixing followed by spin coating. Batch mixing, when using higher NH4OH feed concentrations followed by spin coating, was characterized by the heavy agglomeration of nanoparticles. Similar, high aspect ratio nanorods were produced when feed conditions in both batch mixing and T-mixing were identical demonstrating that the momentum effects of continuous microchannel T-mixing did not impact the synthesis process. In addition, it was found that the micromixing approach reduced the exposure of the Ce(OH)(3) precipitates to oxygen, yielding hydroxide precipitates in place of CeO2 precipitates. The key advantage of the micro-scale T-mixing approach is higher throughput which is important for the scaling of ceria nanoparticle production.
C1 [Tseng, Chih Heng T.; Paul, Brian K.] Oregon State Univ, Sch Mech Ind & Mfg Engn, Corvallis, OR 97331 USA.
[Chang, Chih-Hung] Oregon State Univ, Sch Chem Biol & Environm Engn, Corvallis, OR 97331 USA.
[Engelhard, Mark H.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Paul, BK (reprint author), Oregon State Univ, Sch Mech Ind & Mfg Engn, 204 Rogers Hall, Corvallis, OR 97331 USA.
EM brian.paul@oregonstate.edu
OI Engelhard, Mark/0000-0002-5543-0812
FU DARPA RIMS program; National Science Foundation [CBET-0654434];
Department of Energy's Office of Biological and Environmental Research
located at Pacific Northwest National Laboratory
FX This research was funded by the DARPA RIMS program and National Science
Foundation under grant CBET-0654434. The authors would like to thank Dr.
Chunfei Li at PSU for his assistance in obtaining the TEM images. The
XPS portion of this manuscript was performed using EMSL, a national
scientific user facility sponsored by the Department of Energy's Office
of Biological and Environmental Research located at Pacific Northwest
National Laboratory.
NR 35
TC 3
Z9 3
U1 3
U2 64
PU SPRINGER LONDON LTD
PI LONDON
PA 236 GRAYS INN RD, 6TH FLOOR, LONDON WC1X 8HL, ENGLAND
SN 0268-3768
J9 INT J ADV MANUF TECH
JI Int. J. Adv. Manuf. Technol.
PD JAN
PY 2013
VL 64
IS 1-4
BP 579
EP 586
DI 10.1007/s00170-012-4428-1
PG 8
WC Automation & Control Systems; Engineering, Manufacturing
SC Automation & Control Systems; Engineering
GA 069BS
UT WOS:000313410500048
ER
PT J
AU Harris, JK
Caporaso, JG
Walker, JJ
Spear, JR
Gold, NJ
Robertson, CE
Hugenholtz, P
Goodrich, J
McDonald, D
Knights, D
Marshall, P
Tufo, H
Knight, R
Pace, NR
AF Harris, J. Kirk
Caporaso, J. Gregory
Walker, Jeffrey J.
Spear, John R.
Gold, Nicholas J.
Robertson, Charles E.
Hugenholtz, Philip
Goodrich, Julia
McDonald, Daniel
Knights, Dan
Marshall, Paul
Tufo, Henry
Knight, Rob
Pace, Norman R.
TI Phylogenetic stratigraphy in the Guerrero Negro hypersaline microbial
mat
SO ISME JOURNAL
LA English
DT Article
DE Guerrero Negro; rRNA phylogeny; microbial mats; microbial ecology; QIIME
ID DETRENDED CORRESPONDENCE-ANALYSIS; PUTTING THINGS; DIVERSITY; COMMUNITY;
BIOGEOCHEMISTRY; ECOSYSTEMS; COMPLEXITY; SEQUENCES; SULFUR; ORDER
AB The microbial mats of Guerrero Negro (GN), Baja California Sur, Mexico historically were considered a simple environment, dominated by cyanobacteria and sulfate-reducing bacteria. Culture-independent rRNA community profiling instead revealed these microbial mats as among the most phylogenetically diverse environments known. A preliminary molecular survey of the GN mat based on only similar to 1500 small subunit rRNA gene sequences discovered several new phylum-level groups in the bacterial phylogenetic domain and many previously undetected lower-level taxa. We determined an additional similar to 119 000 nearly full-length sequences and 28 000 >200 nucleotide 454 reads from a 10-layer depth profile of the GN mat. With this unprecedented coverage of long sequences from one environment, we confirm the mat is phylogenetically stratified, presumably corresponding to light and geochemical gradients throughout the depth of the mat. Previous shotgun metagenomic data from the same depth profile show the same stratified pattern and suggest that metagenome properties may be predictable from rRNA gene sequences. We verify previously identified novel lineages and identify new phylogenetic diversity at lower taxonomic levels, for example, thousands of operational taxonomic units at the family-genus levels differ considerably from known sequences. The new sequences populate parts of the bacterial phylogenetic tree that previously were poorly described, but indicate that any comprehensive survey of GN diversity has only begun. Finally, we show that taxonomic conclusions are generally congruent between Sanger and 454 sequencing technologies, with the taxonomic resolution achieved dependent on the abundance of reference sequences in the relevant region of the rRNA tree of life. The ISME Journal (2013) 7, 50-60; doi:10.1038/ismej.2012.79; published online 26 July 2012
C1 [Harris, J. Kirk] Univ Colorado Denver, Sch Med, Dept Pediat, Aurora, CO USA.
[Caporaso, J. Gregory] No Arizona Univ, Dept Comp Sci, Flagstaff, AZ 86011 USA.
[Walker, Jeffrey J.; Gold, Nicholas J.; Robertson, Charles E.; Pace, Norman R.] Univ Colorado, Dept Mol Cellular & Dev Biol, Boulder, CO 80309 USA.
[Walker, Jeffrey J.] SomaLogic Inc, Boulder, CO USA.
[Spear, John R.] Colorado Sch Mines, Dept Civil & Environm Engn, Golden, CO 80401 USA.
[Hugenholtz, Philip] DOE Joint Genome Inst, Walnut Creek, CA USA.
[Hugenholtz, Philip] Univ Queensland, Australian Ctr Ecogen, Sch Chem & Mol Biosci, St Lucia, Qld, Australia.
[Hugenholtz, Philip] Univ Queensland, Inst Mol Biosci, St Lucia, Qld, Australia.
[Goodrich, Julia] Cornell Univ, Dept Mol Biol & Genet, Ithaca, NY USA.
[McDonald, Daniel; Knights, Dan; Knight, Rob] Univ Colorado, Biofrontiers Inst, Boulder, CO 80309 USA.
[Knights, Dan; Marshall, Paul; Tufo, Henry] Univ Colorado, Dept Comp Sci, Boulder, CO 80309 USA.
[Knight, Rob] Univ Colorado, Howard Hughes Med Inst, Boulder, CO 80309 USA.
[Knight, Rob] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA.
RP Pace, NR (reprint author), Univ Colorado, Dept Mol Cellular & Dev Biol, Boulder, CO 80309 USA.
EM norman.pace@colorado.edu
RI Hugenholtz, Philip/G-9608-2011; Knight, Rob/D-1299-2010;
OI ROBERTSON, CHARLES/0000-0002-4136-4121; Spear, John/0000-0002-4664-7438
FU NSF Microbial Biology Postdoctoral start-up fund; National Institutes of
Health; Howard Hughes Medical Institute; NASA Astrobiology Institute;
Office of Science of the US Department of Energy [DE-AC02-05CH11231]
FX We thank the Exportadora de Sal SA for access and assistance in working
on-site. We are grateful for the enabling support of David DesMarais,
Brad Bebout and Tori Hoehler, NASA Ames, Moffat Field, CA. Sanger
sequencing was provided by the Joint Genome Institute Community
Sequencing Program. JRS was supported by an NSF Microbial Biology
Postdoctoral start-up fund. Work in the Knight lab was supported in part
by the National Institutes of Health and the Howard Hughes Medical
Institute. Work in the Pace laboratory was supported by grants from the
NASA Astrobiology Institute. The work conducted by the US Department of
Energy Joint Genome Institute is supported by the Office of Science of
the US Department of Energy under Contract no. DE-AC02-05CH11231.
NR 40
TC 53
Z9 53
U1 3
U2 73
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1751-7362
J9 ISME J
JI ISME J.
PD JAN
PY 2013
VL 7
IS 1
BP 50
EP 60
DI 10.1038/ismej.2012.79
PG 11
WC Ecology; Microbiology
SC Environmental Sciences & Ecology; Microbiology
GA 066QT
UT WOS:000313236000005
PM 22832344
ER
PT J
AU Garcia, SL
McMahon, KD
Martinez-Garcia, M
Srivastava, A
Sczyrba, A
Stepanauskas, R
Grossart, HP
Woyke, T
Warnecke, F
AF Garcia, Sarahi L.
McMahon, Katherine D.
Martinez-Garcia, Manuel
Srivastava, Abhishek
Sczyrba, Alexander
Stepanauskas, Ramunas
Grossart, Hans-Peter
Woyke, Tanja
Warnecke, Falk
TI Metabolic potential of a single cell belonging to one of the most
abundant lineages in freshwater bacterioplankton
SO ISME JOURNAL
LA English
DT Article
DE freshwater Actinobacteria; metabolic potential; single-cell genomics
ID COMMUNITY COMPOSITION; BACTERIAL COMMUNITY; SEQUENCE DATA; HUMIC LAKE;
RNA GENES; ACTINOBACTERIA; GENOME; POPULATIONS; DIVERSITY; ECOLOGY
AB Actinobacteria within the acI lineage are often numerically dominating in freshwater ecosystems, where they can account for >50% of total bacteria in the surface water. However, they remain uncultured to date. We thus set out to use single-cell genomics to gain insights into their genetic make-up, with the aim of learning about their physiology and ecological niche. A representative from the highly abundant acI-B1 group was selected for shotgun genomic sequencing. We obtained a draft genomic sequence in 75 larger contigs (sum = 1.16 Mb), with an unusually low genomic G + C mol% (similar to 42%). Actinobacteria core gene analysis suggests an almost complete genome recovery. We found that the acI-B1 cell had a small genome, with a rather low percentage of genes having no predicted functions (similar to 15%) as compared with other cultured and genome-sequenced microbial species. Our metabolic reconstruction hints at a facultative aerobe microorganism with many transporters and enzymes for pentoses utilization (for example, xylose). We also found an actinorhodopsin gene that may contribute to energy conservation under unfavorable conditions. This project reveals the metabolic potential of a member of the global abundant freshwater Actinobacteria. The ISME Journal (2013) 7, 137-147; doi:10.1038/ismej.2012.86; published online 19 July 2012
C1 [Warnecke, Falk] Univ Jena, Microbial Ecol Grp, Jena Sch Microbial Commun JSMC, D-07743 Jena, Germany.
[McMahon, Katherine D.] Univ Wisconsin, Dept Civil & Environm Engn, Madison, WI 53706 USA.
[McMahon, Katherine D.] Univ Wisconsin, Dept Bacteriol, Madison, WI 53706 USA.
[Martinez-Garcia, Manuel; Stepanauskas, Ramunas] Bigelow Lab Ocean Sci, E Boothbay, ME USA.
[Srivastava, Abhishek; Grossart, Hans-Peter] Leibniz Inst Freshwater Ecol & Inland Fisheries, Dept Limnol Stratified Lakes, Stechlin, Germany.
[Sczyrba, Alexander] Univ Bielefeld, Ctr Biotechnol CeBiTec, D-33615 Bielefeld, Germany.
[Sczyrba, Alexander; Woyke, Tanja] DOE Joint Genome Inst, Walnut Creek, CA USA.
[Grossart, Hans-Peter] Postdam Univ, Inst Biochem & Biol, Potsdam, Germany.
RP Warnecke, F (reprint author), Univ Jena, Microbial Ecol Grp, Jena Sch Microbial Commun JSMC, Philosophenweg 12, D-07743 Jena, Germany.
EM falk.warnecke@uni-jena.de
OI Garcia, Sarahi L./0000-0002-8622-0308; Stepanauskas,
Ramunas/0000-0003-4458-3108; McMahon, Katherine D./0000-0002-7038-026X
FU NSF [DEB-841933, OCE-821374]; German Science foundation [DFG GR
1540/17-1]; JSMC; Office of Science of the US Department of Energy
[DE-AC02-05CH11231]; United States National Science Foundation
[MCB-0702395, NTL-LTER DEB-0822700, CBET-0738309]; Swedish Wenner-Gren
Foundation
FX This work was supported by NSF grants DEB-841933 and OCE-821374 to RS.
HPG and Abhishek Srivastava were supported by a grant given by the
German Science foundation (DFG GR 1540/17-1). SLG and FW thank JSMC for
funding and support. We also thank Drs Rohit Ghai and Francisco
Rodriguez-Valera at the Universidad Miguel Hernandez, Alicante, Spain,
for access to custom perl scripts. We thank Todd Miller for collecting
the lake water sample used to recover the SAG sequence. The work
conducted by the US Department of Energy Joint Genome Institute is
supported by the Office of Science of the US Department of Energy under
Contract No. DE-AC02-05CH11231. KDM acknowledges funding from the United
States National Science Foundation Microbial Observatories program
(MCB-0702395), the Long Term Ecological Research program (NTL-LTER
DEB-0822700), a CAREER award (CBET-0738309) and the Swedish Wenner-Gren
Foundation.
NR 65
TC 33
Z9 33
U1 0
U2 68
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1751-7362
J9 ISME J
JI ISME J.
PD JAN
PY 2013
VL 7
IS 1
BP 137
EP 147
DI 10.1038/ismej.2012.86
PG 11
WC Ecology; Microbiology
SC Environmental Sciences & Ecology; Microbiology
GA 066QT
UT WOS:000313236000012
PM 22810059
ER
PT J
AU Malmstrom, RR
Rodrigue, S
Huang, KH
Kelly, L
Kern, SE
Thompson, A
Roggensack, S
Berube, PM
Henn, MR
Chisholm, SW
AF Malmstrom, Rex R.
Rodrigue, Sebastien
Huang, Katherine H.
Kelly, Libusha
Kern, Suzanne E.
Thompson, Anne
Roggensack, Sara
Berube, Paul M.
Henn, Matthew R.
Chisholm, Sallie W.
TI Ecology of uncultured Prochlorococcus clades revealed through
single-cell genomics and biogeographic analysis
SO ISME JOURNAL
LA English
DT Article
DE HNLC; Prochlorococcus; siderophore
ID NORTH-ATLANTIC OCEAN; MARINE CYANOBACTERIUM PROCHLOROCOCCUS; PHOSPHATE
ACQUISITION GENES; NATURAL ORGANIC-LIGANDS; MICROBIAL ASSEMBLAGES;
EQUATORIAL PACIFIC; QUANTITATIVE PCR; ECOTYPES; IRON; TIME
AB Prochlorococcus is the numerically dominant photosynthetic organism throughout much of the world's oceans, yet little is known about the ecology and genetic diversity of populations inhabiting tropical waters. To help close this gap, we examined natural Prochlorococcus communities in the tropical Pacific Ocean using a single-cell whole-genome amplification and sequencing. Analysis of the gene content of just 10 single cells from these waters added 394 new genes to the Prochlorococcus pan-genome-that is, genes never before seen in a Prochlorococcus cell. Analysis of marker genes, including the ribosomal internal transcribed sequence, from dozens of individual cells revealed several representatives from two uncultivated clades of Prochlorococcus previously identified as HNLC1 and HNLC2. While the HNLC clades can dominate Prochlorococcus communities under certain conditions, their overall geographic distribution was highly restricted compared with other clades of Prochlorococcus. In the Atlantic and Pacific oceans, these clades were only found in warm waters with low Fe and high inorganic P levels. Genomic analysis suggests that at least one of these clades thrives in low Fe environments by scavenging organic-bound Fe, a process previously unknown in Prochlorococcus. Furthermore, the capacity to utilize organic-bound Fe appears to have been acquired horizontally and may be exchanged among other clades of Prochlorococcus. Finally, one of the single Prochlorococcus cells sequenced contained a partial genome of what appears to be a prophage integrated into the genome. The ISME Journal (2013) 7, 184-198; doi:10.1038/ismej.2012.89; published online 16 August 2012
C1 [Malmstrom, Rex R.; Rodrigue, Sebastien; Huang, Katherine H.; Kelly, Libusha; Kern, Suzanne E.; Thompson, Anne; Roggensack, Sara; Berube, Paul M.; Chisholm, Sallie W.] MIT, Dept Civil & Environm Engn, Cambridge, MA 02139 USA.
[Malmstrom, Rex R.] US DOE, Joint Genome Inst, Walnut Creek, CA USA.
[Rodrigue, Sebastien] Univ Sherbrooke, Dept Biol, Sherbrooke, PQ J1K 2R1, Canada.
[Huang, Katherine H.; Henn, Matthew R.] Broad Inst MIT & Harvard, Cambridge, MA USA.
RP Chisholm, SW (reprint author), MIT, Dept Civil & Environm Engn, 15 Vassar St, Cambridge, MA 02139 USA.
EM chisholm@mit.edu
FU Gordon and Betty Moore Foundation; NSF Center for Microbial Oceanography
Research and Education; Natural Sciences and Engineering Research
Council of Canada; Fonds quebecois de la recherche sur la nature et les
technologies
FX We thank Doug Rusch and Nyree West for providing sequence data, and C
Mark Moore and Malcolm Woodward for providing nutrient data for the
Atlantic Meridional Transect 17. Greg Kettler assisted with identifying
genomic islands in Prochlorococcus MIT9202. We thank the Broad Institute
Genome Sequencing Platform for their contributions to the generation of
genomic data. This work was supported buy the Gordon and Betty Moore
Foundation (SWC and MRH) and the NSF Center for Microbial Oceanography
Research and Education (SWC). Sebastien Rodrigue was supported by
postdoctoral fellowships from the Natural Sciences and Engineering
Research Council of Canada and the 'Fonds quebecois de la recherche sur
la nature et les technologies.'
NR 69
TC 28
Z9 30
U1 1
U2 66
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1751-7362
J9 ISME J
JI ISME J.
PD JAN
PY 2013
VL 7
IS 1
BP 184
EP 198
DI 10.1038/ismej.2012.89
PG 15
WC Ecology; Microbiology
SC Environmental Sciences & Ecology; Microbiology
GA 066QT
UT WOS:000313236000016
PM 22895163
ER
PT J
AU Randeniya, DIB
Hilliard, MR
AF Randeniya, Duminda I. B.
Hilliard, Michael R.
TI Tracking and Predicting Barge Locations on Inland Waterways
SO JOURNAL OF COMPUTING IN CIVIL ENGINEERING
LA English
DT Article
DE Marine navigation; Predicting and tracking barges; Kalman filtering;
Locally weighted polynomials; Inverse distance function; Transportation
systems modeling
ID NAVIGATION; RIVER
AB In efforts to improve efficiency, safety, and security, several groups involved in inland waterway navigation have an interest in improving tracking of barges moving on waterways. Automated tracking devices have inherent limitations, and there is a need to predict locations over the next several hours. This paper presents a nonlinear, probabilistic prediction model developed and implemented to track spatial location and other navigation characteristics of a barge traveling on the inland waterway system. A prefilter to check the validity of the measurements, a nonlinear speed estimation process, and a Kalman filter to predict the navigation solution of the barge are developed in this work. Due to the complex dynamics involved in the barge navigation system, a nonlinear stochastic model was developed in state space to represent the process and measurement processes. The algorithm was verified using actual measurements obtained from multiple barges on multiple rivers acquired from different sensors. The results show a reliable and robust prediction algorithm for tracking inland waterway barges. DOI: 10.1061/(ASCE)CP.1943-5487.0000191. (C) 2013 American Society of Civil Engineers.
C1 [Randeniya, Duminda I. B.; Hilliard, Michael R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Randeniya, DIB (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd,MS 6054, Oak Ridge, TN 37831 USA.
EM dumindar@yahoo.com
RI Hilliard, Michael/C-3270-2016
OI Hilliard, Michael/0000-0002-4450-9250
FU U.S. Department of Homeland Security under U.S. Department of Energy
[43WT10301]; U.S. Department of Energy [DE-AC05-00OR22725]
FX This material is based on work supported by the U.S. Department of
Homeland Security under U.S. Department of Energy Interagency Agreement
43WT10301. The views and conclusions contained in this document are
those of the authors and should not be interpreted as necessarily
representing the official policies, either expressed or implied, of the
U.S. Department of Homeland Security. 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 nonexclusive, paidup,
irrevocable, worldwide license to publish or reproduce the published
form of this manuscript, or allow others to do so, for United States
Government purposes.
NR 16
TC 0
Z9 0
U1 1
U2 11
PU ASCE-AMER SOC CIVIL ENGINEERS
PI RESTON
PA 1801 ALEXANDER BELL DR, RESTON, VA 20191-4400 USA
SN 0887-3801
J9 J COMPUT CIVIL ENG
JI J. Comput. Civil. Eng.
PD JAN-FEB
PY 2013
VL 27
IS 1
BP 27
EP 35
DI 10.1061/(ASCE)CP.1943-5487.0000191
PG 9
WC Computer Science, Interdisciplinary Applications; Engineering, Civil
SC Computer Science; Engineering
GA 067KR
UT WOS:000313293400004
ER
PT J
AU Zhou, L
Liu, DY
Karney, B
Zhang, QF
AF Zhou, Ling
Liu, Deyou
Karney, Bryan
Zhang, Qinfen
TI Closure to "Influence of Entrapped Air Pockets on Hydraulic Transients
in Water Pipelines" by Ling Zhou, Deyou Liu, Bryan Karney, and Qinfen
Zhang December 2011, Vol. 137, No. 12, pp. 1686-1692. DOI:
10.1061/(ASCE)HY.1943-7900.0000460
SO JOURNAL OF HYDRAULIC ENGINEERING-ASCE
LA English
DT Editorial Material
ID MODEL; PIPE; FLOW
C1 [Zhou, Ling; Liu, Deyou] Hohai Univ, Coll Water Conservancy & Hydropower Engn, Nanjing 210098, Jiangsu, Peoples R China.
[Karney, Bryan] Univ Toronto, Dept Civil Engn, Toronto, ON M5S 1A4, Canada.
[Zhang, Qinfen] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Zhou, L (reprint author), Hohai Univ, Coll Water Conservancy & Hydropower Engn, 1 Xikang Rd, Nanjing 210098, Jiangsu, Peoples R China.
EM zlhhu@163.com; Liudyhhuc@163.com; karney@ecf.utoronto.ca;
zhangq1@ornl.gov
NR 3
TC 3
Z9 3
U1 2
U2 14
PU ASCE-AMER SOC CIVIL ENGINEERS
PI RESTON
PA 1801 ALEXANDER BELL DR, RESTON, VA 20191-4400 USA
SN 0733-9429
J9 J HYDRAUL ENG-ASCE
JI J. Hydraul. Eng.-ASCE
PD JAN
PY 2013
VL 139
IS 1
BP 107
EP 108
DI 10.1061/(ASCE)HY.1943-7900.0000654
PG 2
WC Engineering, Civil; Engineering, Mechanical; Water Resources
SC Engineering; Water Resources
GA 068IY
UT WOS:000313361400021
ER
PT J
AU Zhu, ZW
Wang, XQ
Dai, S
Huang, BS
He, Q
AF Zhu, Zhenwei
Wang, Xiqing
Dai, Sheng
Huang, Baoshan
He, Qiang
TI Fractional Characteristics of Coal Fly Ash for Beneficial Use
SO JOURNAL OF MATERIALS IN CIVIL ENGINEERING
LA English
DT Article
DE Fly ash; Surface properties; Sorption; Particle size distribution
ID SIZE DISTRIBUTION; UNBURNED CARBON; METHYLENE-BLUE; COMBUSTION;
ADSORPTION; MECHANISM; CONCRETE; FORMS
AB As a primary by-product of coal combustion produced in large quantities, coal fly ash is a material receiving considerable interest for potential large-scale engineering applications. However, the beneficial use of coal fly ash in concrete production and contaminant removal, which have divergent constraints to sorption capacity, requires a more complete understanding of the surface and sorptive characteristics of fly ash. A systematic analysis of fly ash particle size fractions established linkages between particle size, particle morphology, unburned carbon content, surface area, and sorption capacity. Unburned carbon was enriched in fly ash fractions of the largest particle sizes and associated with irregularly shaped particles. Further, most of the surface area and sorption capacity of fly ash could be attributed to unburned carbon. More importantly, unburned carbon content, specific surface area, and methylene blue sorption capacity were shown to strongly correlate to one another, providing a potentially quantitative basis for understanding the surface properties of fly ash and developing more effective process options to enhance the fly ash sorption behavior desirable for specific engineering applications. DOI: 10.1061/(ASCE)MT.1943-5533.0000550. (C) 2013 American Society of Civil Engineers.
C1 [Zhu, Zhenwei; He, Qiang] Univ Tennessee, Dept Civil & Environm Engn, Sci & Engn Res Facil 702, Knoxville, TN 37996 USA.
[Wang, Xiqing; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP He, Q (reprint author), Univ Tennessee, Dept Civil & Environm Engn, Sci & Engn Res Facil 702, 57A Perkins Hall, Knoxville, TN 37996 USA.
EM zzhu3@utk.edu; wangx1@ornl.gov; dais@ornl.gov; bhuang@utk.edu;
qianghe@utk.edu
RI He, Qiang/G-9061-2011; Wang, Xiqing/E-3062-2010; Huang,
Baoshan/G-4974-2011; Dai, Sheng/K-8411-2015
OI He, Qiang/0000-0002-7155-6474; Wang, Xiqing/0000-0002-1843-008X; Huang,
Baoshan/0000-0001-8551-0082; Dai, Sheng/0000-0002-8046-3931
FU Southeastern Transportation Center at the University of Tennessee
FX Zhenwei Zhu was partly supported by a graduate assistanship from the
Southeastern Transportation Center at the University of Tennessee.
NR 26
TC 0
Z9 0
U1 2
U2 16
PU ASCE-AMER SOC CIVIL ENGINEERS
PI RESTON
PA 1801 ALEXANDER BELL DR, RESTON, VA 20191-4400 USA
SN 0899-1561
J9 J MATER CIVIL ENG
JI J. Mater. Civ. Eng.
PD JAN
PY 2013
VL 25
IS 1
BP 63
EP 69
DI 10.1061/(ASCE)MT.1943-5533.0000550
PG 7
WC Construction & Building Technology; Engineering, Civil; Materials
Science, Multidisciplinary
SC Construction & Building Technology; Engineering; Materials Science
GA 067KZ
UT WOS:000313294300008
ER
PT J
AU Scharf, TW
Prasad, SV
AF Scharf, T. W.
Prasad, S. V.
TI Solid lubricants: a review
SO JOURNAL OF MATERIALS SCIENCE
LA English
DT Review
ID DIAMOND-LIKE CARBON; HYDROGENATED AMORPHOUS-CARBON; TUNGSTEN DISULFIDE
FILMS; ATOMIC LAYER DEPOSITION; HEXAGONAL BORON-NITRIDE; PULSED-LASER
DEPOSITION; FRICTION BEHAVIOR; NANOCOMPOSITE COATINGS; TRIBOLOGICAL
BEHAVIOR; SUPERLOW FRICTION
AB The fundamental mechanisms of solid lubrication are reviewed with examples from well-known solid lubricants like the transition metal dichalcogenides and diamond-like carbon families of coatings. Solid lubricants are applied either as surface coatings or as fillers in self-lubricating composites. Tribological (friction and wear) contacts with solid lubricant coatings typically result in transfer of a thin layer of material from the surface of the coating to the counterface, commonly known as a transfer film or tribofilm. The wear surfaces can exhibit different chemistry, microstructure, and crystallographic texture from those of the bulk coating due to surface chemical reactions with the surrounding environment. As a result, solid lubricant coatings that give extremely low friction and long wear life in one environment can fail to do so in a different environment. Most solid lubricants exhibit non-Amontonian friction behavior with friction coefficients decreasing with increasing contact stress. The main mechanism responsible for low friction is typically governed by interfacial sliding between the worn coating and the transfer film. Strategies are discussed for the design of novel coating architectures to adapt to varying environments.
C1 [Scharf, T. W.; Prasad, S. V.] Sandia Natl Labs, Mat Sci & Engn Ctr, Albuquerque, NM 87185 USA.
RP Prasad, SV (reprint author), Sandia Natl Labs, Mat Sci & Engn Ctr, POB 5800, Albuquerque, NM 87185 USA.
EM svprasa@sandia.gov
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]; The National Science Foundation [CMMI-0700828,
CMMI-1100648]
FX Sandia National Laboratories is a multiprogram laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energy's National Nuclear
Security Administration under Contract DE-AC04-94AL85000. The authors
thank Joe Michael, Michael Rye, Paul Kotula, Dick Grant, and Bonnie
McKenzie for their assistance in electron microscopy, and Jill Glass and
Robert Grubbs for their critical reviews. TWS would also like to
acknowledge partial support of this work from The National Science
Foundation (Grant Numbers: CMMI-0700828 and CMMI-1100648).
NR 101
TC 71
Z9 76
U1 21
U2 306
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0022-2461
J9 J MATER SCI
JI J. Mater. Sci.
PD JAN
PY 2013
VL 48
IS 2
BP 511
EP 531
DI 10.1007/s10853-012-7038-2
PG 21
WC Materials Science, Multidisciplinary
SC Materials Science
GA 062FA
UT WOS:000312903400001
ER
PT J
AU Bjork, R
Tikare, V
Frandsen, HL
Pryds, N
AF Bjork, Rasmus
Tikare, Veena
Frandsen, Henrik Lund
Pryds, Nini
TI The Effect of Particle Size Distributions on the Microstructural
Evolution During Sintering
SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY
LA English
DT Article
ID GRAIN-GROWTH; SIMULATION; ALUMINA; SPHERES; COORDINATION; DIFFUSION
AB Microstructural evolution and sintering behavior of powder compacts composed of spherical particles with different particle size distributions (PSDs) were simulated using a kinetic Monte Carlo model of solid-state sintering. Compacts of monosized particles, normal PSDs with fixed mean particle radii and a range of standard deviations, and log-normal PSDs with fixed mode and a range of skewness values were studied. Densification rate and final relative density were found to be inversely proportional to initial PSD width. Grain growth was faster during the early stages of sintering for broad PSDs, but the final grain sizes were smaller. These behaviors are explained by the smallest grains in the broader PSDs being consumed very quickly by larger neighboring grains. The elimination of the small grains reduces both the total number of necks and the neck area between particles, which in turn reduces the regions where vacancies can be annihilated, leading to slower densification rates. The loss of neck area causes grain growth by surface diffusion to become the dominant microstructural evolution mechanism, leading to poor densification. Finally, pore size was shown to increase with the width of PSDs, which also contributes to the lower densification rates.
C1 [Bjork, Rasmus; Frandsen, Henrik Lund; Pryds, Nini] Tech Univ Denmark DTU, Dept Energy Convers & Storage, DK-4000 Roskilde, Denmark.
[Tikare, Veena] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Bjork, R (reprint author), Tech Univ Denmark DTU, Dept Energy Convers & Storage, Frederiksborgvej 399, DK-4000 Roskilde, Denmark.
EM rabj@dtu.dk
RI Frandsen, Henrik/C-4826-2013;
OI Frandsen, Henrik/0000-0001-8336-6363; Bjork, Rasmus/0000-0002-3728-2326;
Pryds, Nini/0000-0002-5718-7924
FU Danish Council for Independent Research Technology and Production
Sciences' (FTP) part of The Danish Agency for Science, Technology and
Innovation (FI) [09-072888]; U.S. Department of Energy's National
Nuclear Security Administration [DE-AC04-94AL85000]
FX The authors thank the Danish Council for Independent Research Technology
and Production Sciences' (FTP), which is part of The Danish Agency for
Science, Technology and Innovation (FI) (Project # 09-072888) for
sponsoring the OPTIMAC research work. Sandia National Laboratories is a
multiprogram laboratory managed and operated by Sandia Corporation, a
wholly owned subsidiary of Lockheed Martin Corporation, for the U.S.
Department of Energy's National Nuclear Security Administration under
contract DE-AC04-94AL85000.
NR 26
TC 15
Z9 15
U1 3
U2 58
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0002-7820
J9 J AM CERAM SOC
JI J. Am. Ceram. Soc.
PD JAN
PY 2013
VL 96
IS 1
BP 103
EP 110
DI 10.1111/jace.12100
PG 8
WC Materials Science, Ceramics
SC Materials Science
GA 066XC
UT WOS:000313254300016
ER
PT J
AU Vignes, RM
Soules, TF
Stolken, JS
Settgast, RR
Elhadj, S
Matthews, MJ
AF Vignes, Ryan M.
Soules, Thomas F.
Stolken, James S.
Settgast, Randolph R.
Elhadj, Selim
Matthews, Manyalibo J.
TI Thermomechanical Modeling of Laser-Induced Structural Relaxation and
Deformation of Glass: Volume Changes in Fused Silica at High
Temperatures
SO JOURNAL OF THE AMERICAN CERAMIC SOCIETY
LA English
DT Article
ID THERMAL-CONDUCTIVITY; FICTIVE TEMPERATURE; VITREOUS SILICA; CO2-LASER;
SURFACE; IRRADIATION; ALGORITHMS; DEPENDENCE; DENSITY; SIO2
AB A fully coupled thermomechanical model of the nanoscale deformation in amorphous SiO2 due to laser heating is presented. Direct measurement of the transient, nonuniform temperature profiles was used to first validate a nonlinear thermal transport model. Densification due to structural relaxation above the glass transition point was modeled using the Tool-Narayanaswamy (TN) formulation for the evolution of structural relaxation times and fictive temperature. TN relaxation parameters were derived from spatially resolved confocal Raman scattering measurements of SiOSi stretching mode frequencies. Together, these thermal and microstructural data were used to simulate fictive temperatures which are shown to scale nearly linearly with density, consistent with previous measurements from Shelby et al. Volumetric relaxation coupled with thermal expansion occurring in the liquid-like and solid-like glassy states lead to residual stresses and permanent deformation which could be quantified. However, experimental surface deformation profiles between 1700 and 2000 K could only be reconciled with our simulation by assuming a roughly 2 x larger liquid thermal expansion for a-SiO2 with a temperature of maximum density 150 K higher than previously estimated by Bruckner et al. Calculated stress fields agreed well with recent laser-induced critical fracture measurements, demonstrating accurate material response prediction under processing conditions of practical interest.
C1 [Vignes, Ryan M.; Soules, Thomas F.; Stolken, James S.; Settgast, Randolph R.; Elhadj, Selim; Matthews, Manyalibo J.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Matthews, MJ (reprint author), Lawrence Livermore Natl Lab, 7000 East Ave, Livermore, CA 94550 USA.
EM ibo@llnl.gov
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
[DE-AC52-07NA27344]
FX This work was performed under the auspices of the U.S. Department of
Energy by Lawrence Livermore National Laboratory under Contract
DE-AC52-07NA27344.
NR 50
TC 23
Z9 23
U1 3
U2 48
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0002-7820
J9 J AM CERAM SOC
JI J. Am. Ceram. Soc.
PD JAN
PY 2013
VL 96
IS 1
BP 137
EP 145
DI 10.1111/jace.12110
PG 9
WC Materials Science, Ceramics
SC Materials Science
GA 066XC
UT WOS:000313254300021
ER
PT J
AU Yeo, K
Romps, DM
AF Yeo, Kyongmin
Romps, David M.
TI Measurement of Convective Entrainment Using Lagrangian Particles
SO JOURNAL OF THE ATMOSPHERIC SCIENCES
LA English
DT Article
ID SIMULATED CUMULUS ENSEMBLE; ICE-PHASE MICROPHYSICS; LARGE-EDDY
SIMULATION; BOUNDARY-LAYER; DISPERSION; CLOUD; MODEL; PARAMETERIZATION;
BUDGET; LES
AB Lagrangian particle tracking is used in a large-eddy simulation to study an individual cumulus congestus. This allows for the direct measurement of the convective entrainment rate and of the residence times of entrained parcels within the cloud. The entrainment rate obtained by Lagrangian direct measurement is found to be higher than that obtained using the recently introduced method of Eulerian direct measurement. This discrepancy is explained by the fast recirculation of air in and out of cloudy updrafts, which Eulerian direct measurement is unable to resolve. By filtering these fast recirculations, the Lagrangian calculation produces a result in very good agreement with the Eulerian calculation.
The Lagrangian method can also quantify some aspects of entrainment that cannot be probed with Eulerian methods. For instance, it is found that more than half of the air that is entrained by the cloud during its lifetime is air that was previously detrained by the cloud. Nevertheless, the cloud is highly diluted by entrained air: for cloudy air above 2 km, its mean height of origin is well above the cloud base. This paints a picture of a cloud that rapidly entrains both environmental air and its own detritus.
C1 [Yeo, Kyongmin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
RP Yeo, K (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM kyeo@lbl.gov
RI Romps, David/F-8285-2011
FU Laboratory Directed Research and Development Program of Lawrence
Berkeley National Laboratory under U.S. Department of Energy
[DE-AC02-05CH11231]; Office of Science, Office of Biological and
Environmental Research of the U.S. Department of Energy
[DE-AC02-05CH11231]; Office of Science of the U.S. Department of Energy
[DE-AC02-05CH11231]; National Science Foundation [OCI-1053575]
FX This work was supported by the Laboratory Directed Research and
Development Program of Lawrence Berkeley National Laboratory under U.S.
Department of Energy Contract DE-AC02-05CH11231. This research was also
supported in part by the director, Office of Science, Office of
Biological and Environmental Research of the U.S. Department of Energy
under Contract DE-AC02-05CH11231 as part of their Atmospheric System
Research Program. This research used computing resources of the National
Energy Research Scientific Computing Center (NERSC), which is supported
by the Office of Science of the U.S. Department of Energy under Contract
DE-AC02-05CH11231, and computing resources of the Extreme Science and
Engineering Discovery Environment (XSEDE), which is supported by
National Science Foundation Grant OCI-1053575. Feedback from three
anonymous reviewers helped improve this manuscript.
NR 24
TC 11
Z9 11
U1 0
U2 21
PU AMER METEOROLOGICAL SOC
PI BOSTON
PA 45 BEACON ST, BOSTON, MA 02108-3693 USA
SN 0022-4928
J9 J ATMOS SCI
JI J. Atmos. Sci.
PD JAN
PY 2013
VL 70
IS 1
BP 266
EP 277
DI 10.1175/JAS-D-12-0144.1
PG 12
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA 068KH
UT WOS:000313365100017
ER
PT J
AU Sirimamilla, PA
Furmanski, J
Rimnac, CM
AF Sirimamilla, P. Abhiram
Furmanski, Jevan
Rimnac, Clare M.
TI Application of viscoelastic fracture model and non-uniform crack
initiation at clinically relevant notches in crosslinked UHMWPE
SO JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS
LA English
DT Article
ID MOLECULAR-WEIGHT POLYETHYLENE; TOTAL JOINT REPLACEMENTS; ACETABULAR
LINERS; THERMOMECHANICAL BEHAVIOR; FATIGUE RESISTANCE; PROPAGATION;
POLYMERS; CRITERIA; STERILIZATION; DEFORMATION
AB The mechanism of crack initiation from a clinically relevant notch is not well-understood for crosslinked ultra high molecular weight polyethylene (UHMWPE) used in total joint replacement components. Static mode driving forces, rather than the cyclic mode conditions typically associated with fatigue processes, have been shown to drive crack propagation in this material. Thus, in this study, crack initiation in a notched specimen under a static load was investigated. A video microscope was used to monitor the notch surface of the specimen and crack initiation time was measured from the video by identifying the onset of crack initiation at the notch. Crack initiation was considered using a viscoelastic fracture theory. It was found that the mechanism of crack initiation involved both single layer and a distributed multi-layer phenomenon and that multi-layer crack initiation delayed the crack initiation time for all loading conditions examined. The findings of this study support that the viscoelastic fracture theory governs fracture mechanics in crosslinked UHMWPE. The findings also support that crack initiation from a notch in UHMWPE is a more complex phenomenon than treated by traditional fracture theories for polymers. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Sirimamilla, P. Abhiram; Rimnac, Clare M.] Case Western Reserve Univ, Dept Mech & Aerosp Engn, Cleveland, OH 44106 USA.
[Furmanski, Jevan] Los Alamos Natl Lab, Struct Property Relat Grp, Los Alamos, NM USA.
RP Rimnac, CM (reprint author), Case Western Reserve Univ, Dept Mech & Aerosp Engn, Cleveland, OH 44106 USA.
EM clare.rimnac@case.edu
FU NIAMS NIH HHS [R01 AR047192, T32AR00750, T32 AR007505, R01AR047192]
NR 41
TC 1
Z9 1
U1 2
U2 20
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1751-6161
EI 1878-0180
J9 J MECH BEHAV BIOMED
JI J. Mech. Behav. Biomed. Mater.
PD JAN
PY 2013
VL 17
BP 11
EP 21
DI 10.1016/j.jmbbm.2012.07.008
PG 11
WC Engineering, Biomedical; Materials Science, Biomaterials
SC Engineering; Materials Science
GA 066OP
UT WOS:000313230400002
PM 23127638
ER
PT J
AU McKenna, SA
Vugrin, ED
Hart, DB
Aumer, R
AF McKenna, Sean A.
Vugrin, Eric D.
Hart, David B.
Aumer, Robert
TI Multivariate Trajectory Clustering for False Positive Reduction in
Online Event Detection
SO JOURNAL OF WATER RESOURCES PLANNING AND MANAGEMENT-ASCE
LA English
DT Article
DE Water quality; Event detection; Trajectory clustering; Contaminant
warning system
AB Online monitoring of multivariate water quality data is becoming a practical means of improving distribution network management and meeting water security goals. Changes in water quality are often due to changes in the hydraulic operations of the network. These operational changes create patterns of water quality change that are similar, but not exactly the same, from one instance to the next. Classification of multivariate change patterns through trajectory clustering is introduced in this paper to create a pattern library from historical water quality data and as an online process with the goal of reducing false positive water quality event detections. Prior to event declaration, a short sequence of the preceding multivariate data is compared against the pattern library to assess its similarity to a previously observed pattern. A fuzzy clustering algorithm is utilized to assign multivariate pattern memberships for water quality patterns associated with water quality events in both the offline and online modes of operation. The utility of trajectory clustering for multivariate pattern recognition in time-series data is demonstrated with two example applications. The first example uses observed water quality with simulated patterns and events. The pattern matching reduces the number of false positive event detections by 91% relative to the case of not using the pattern matching. The same false positive event reduction is achieved when both patterns and separate water quality events are added and 100% event detection is achieved. The second example uses observed water quality data from a metropolitan distribution system in the United States. The pattern matching approach developed in this paper is able to reduce the false positive event detections by 68%. DOI: 10.1061/(ASCE)WR.1943-5452.0000240. (C) 2013 American Society of Civil Engineers.
C1 [McKenna, Sean A.; Hart, David B.; Aumer, Robert] Sandia Natl Labs, Natl Secur Applicat Dept, Albuquerque, NM 87185 USA.
[Vugrin, Eric D.] Sandia Natl Labs, Resilience & Regulatory Effects Dept, Albuquerque, NM 87185 USA.
RP McKenna, SA (reprint author), Sandia Natl Labs, Natl Secur Applicat Dept, POB 5800,MS 0751, Albuquerque, NM 87185 USA.
EM samcken@sandia.gov
FU U.S. EPA [DW89921928]; Singapore National Water Authority (PUB); U.S.
Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX This work was performed under interagency agreement DW89921928 with the
U.S. EPA and under contract with the Singapore National Water Authority
(PUB). Sandia National Laboratories is a multiprogram laboratory managed
and operated by Sandia Corporation, a wholly owned subsidiary of
Lockheed Martin Corporation, for the U.S. Department of Energy's
National Nuclear Security Administration under contract
DE-AC04-94AL85000. The authors appreciate the efforts of three anonymous
reviewers that greatly improved this paper.
NR 23
TC 2
Z9 3
U1 0
U2 20
PU ASCE-AMER SOC CIVIL ENGINEERS
PI RESTON
PA 1801 ALEXANDER BELL DR, RESTON, VA 20191-4400 USA
SN 0733-9496
J9 J WATER RES PL-ASCE
JI J. Water Resour. Plan. Manage.-ASCE
PD JAN-FEB
PY 2013
VL 139
IS 1
BP 3
EP 12
DI 10.1061/(ASCE)WR.1943-5452.0000240
PG 10
WC Engineering, Civil; Water Resources
SC Engineering; Water Resources
GA 068GL
UT WOS:000313354200002
ER
PT J
AU Shabalovskaya, SA
Siegismund, D
Heurich, E
Rettenmayr, M
AF Shabalovskaya, Svetlana A.
Siegismund, Daniel
Heurich, Erik
Rettenmayr, Markus
TI Evaluation of wettability and surface energy of native Nitinol surfaces
in relation to hemocompatibility
SO MATERIALS SCIENCE & ENGINEERING C-MATERIALS FOR BIOLOGICAL APPLICATIONS
LA English
DT Article
DE Nitinol; Contact angle; Wettability; Surface energy
ID PROTEIN ADSORPTION; MEDICAL APPLICATIONS; CONTACT-ANGLE; SHAPE-MEMORY;
TITANIUM; ALLOYS; NICKEL; WIRES; BIOCOMPATIBILITY; ACTIVATION
AB In the present study the dependence of Nitinol contact angles and surface energy on surface treatment is explored in order to better understand the material hemocompatibility that was evaluated in our previous studies. It is found that in the group of surfaces: (1) mechanically polished, (2) additionally heat treated, (3) chemically etched, and (4) additionally boiled in water, and (5) further heat treated, the contact angle could vary in the 50 degrees-80 degrees hydrophobic range and the total surface free energy in the 34-53 mN/m range. The polar surface energy, varying from 5 to 29 mN/m, constitutes a decisive contribution to the total energy change, and it seems to be a direct function of the Nitinol surface chemistry. Based on the complex analysis of surface energy together with the earlier results on electrochemistry and hemocompatibility it is concluded that the alteration of the polar component of surface energy and thrombogenicity is due to changes of the electron-acceptor/electron-donor character of native Nitinol surfaces during surface treatments. (c) 2012 Elsevier By. All rights reserved.
C1 [Shabalovskaya, Svetlana A.] Iowa State Univ, Ames Lab DOE, Ames, IA 50011 USA.
[Shabalovskaya, Svetlana A.; Siegismund, Daniel; Heurich, Erik; Rettenmayr, Markus] Univ Jena, Inst Mat Sci & Technol, D-07743 Jena, Germany.
[Siegismund, Daniel] Univ Jena, Dept Bioinformat, D-07743 Jena, Germany.
RP Rettenmayr, M (reprint author), Univ Jena, Inst Mat Sci & Technol, Lobdergraben 32, D-07743 Jena, Germany.
EM M.Rettenmayr@uni-jena.de
FU Iowa State University of Science and Technology [DE-AC02-07CH11358];
U.S. Department of Energy; Jena School for Microbial Communication
(JSMC)
FX The authors would like to thank McD Schetky and Paul Adler for providing
the material for the studies, as well as to acknowledge K.D. Jandt and
B. Harmon for their interest in the study. This manuscript has been also
authored by the Iowa State University of Science and Technology under
Contract No. DE-AC02-07CH11358 with the U.S. Department of Energy. One
of the authors (D.S.) acknowledges financial support by the Jena School
for Microbial Communication (JSMC).
NR 44
TC 9
Z9 10
U1 4
U2 39
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0928-4931
EI 1873-0191
J9 MAT SCI ENG C-MATER
JI Mater. Sci. Eng. C-Mater. Biol. Appl.
PD JAN 1
PY 2013
VL 33
IS 1
BP 127
EP 132
DI 10.1016/j.msec.2012.08.018
PG 6
WC Materials Science, Biomaterials
SC Materials Science
GA 065NP
UT WOS:000313155500019
PM 25428053
ER
PT J
AU Sercu, B
Jones, ADG
Wu, CH
Escobar, MH
Serlin, CL
Knapp, TA
Andersen, GL
Holden, PA
AF Sercu, Bram
Jones, Antony D. G.
Wu, Cindy H.
Escobar, Mauricio H.
Serlin, Carol L.
Knapp, Timothy A.
Andersen, Gary L.
Holden, Patricia A.
TI The Influence of In Situ Chemical Oxidation on Microbial Community
Composition in Groundwater Contaminated with Chlorinated Solvents
SO MICROBIAL ECOLOGY
LA English
DT Article
ID FRACTURED BASALT AQUIFER; REDUCTIVE DECHLORINATION; DNAPL SOURCE;
COMETABOLIC DEGRADATION; PERMANGANATE OXIDATION; RIBOSOMAL DNA;
TRICHLOROETHENE; BACTERIA; DIVERSITY; SEDIMENT
AB In situ chemical oxidation with permanganate has become an accepted remedial treatment for groundwater contaminated with chlorinated solvents. This study focuses on the immediate and short-term effects of sodium permanganate (NaMnO4) on the indigenous subsurface microbial community composition in groundwater impacted by trichloroethylene (TCE). Planktonic and biofilm microbial communities were studied using groundwater grab samples and reticulated vitreous carbon passive samplers, respectively. Microbial community composition was analyzed by terminal restriction fragment length polymorphism and a high-density phylogenetic microarray (PhyloChip). Significant reductions in microbial diversity and biomass were shown during NaMnO4 exposure, followed by recovery within several weeks after the oxidant concentrations decreased to < 1 mg/L. Bray-Curtis similarities and nonmetric multidimensional scaling showed that microbial community composition before and after NaMnO4 was similar, when taking into account the natural variation of the microbial communities. Also, 16S rRNA genes of two reductive dechlorinators (Desulfuromonas spp. and Sulfurospirillum spp.) and diverse taxa capable of cometabolic TCE oxidation were detected in similar quantities by PhyloChip across all monitoring wells, irrespective of NaMnO4 exposure and TCE concentrations. However, minimal biodegradation of TCE was observed in this study, based on oxidized conditions, concentration patterns of chlorinated and nonchlorinated hydrocarbons, geochemistry, and spatiotemporal distribution of TCE-degrading bacteria.
C1 [Sercu, Bram; Holden, Patricia A.] Univ Calif Santa Barbara, Earth Res Inst, Santa Barbara, CA 93106 USA.
[Sercu, Bram; Holden, Patricia A.] Univ Calif Santa Barbara, Donald Bren Sch Environm Sci & Management, Santa Barbara, CA 93106 USA.
[Jones, Antony D. G.; Serlin, Carol L.; Knapp, Timothy A.] ENVIRON Int Corp, Irvine, CA 92612 USA.
[Wu, Cindy H.; Andersen, Gary L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Escobar, Mauricio H.] ENVIRON Int Corp, Los Angeles, CA 90017 USA.
RP Sercu, B (reprint author), Cty Ventura, Watershed Protect Dist, 800 S Victoria Ave, Ventura, CA 93006 USA.
EM Bram.Sercu@Ventura.org
RI Andersen, Gary/G-2792-2015
OI Andersen, Gary/0000-0002-1618-9827
FU US Department of Energy by the University of California, Lawrence
Berkeley National Laboratory [DE-AC02-05CH11231]
FX Microbiological field research and molecular analysis of field samples
was performed by UCSB, and PhyloChip analysis was performed by the
Lawrence Berkeley National Laboratory, through a research contract with
ENVIRON International Corporation. Part of the work at Lawrence Berkeley
National Laboratory was performed under the auspices of the US
Department of Energy by the University of California, Lawrence Berkeley
National Laboratory, under Contract DE-AC02-05CH11231. Groundwater
sampling with geochemical analysis was performed by ENVIRON
International Corporation through a private contract. The authors
acknowledge the help of Annie Corbett and Kevin Huniu for field sampling
and laboratory analysis.
NR 54
TC 9
Z9 9
U1 5
U2 67
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0095-3628
J9 MICROB ECOL
JI Microb. Ecol.
PD JAN
PY 2013
VL 65
IS 1
BP 39
EP 49
DI 10.1007/s00248-012-0092-0
PG 11
WC Ecology; Marine & Freshwater Biology; Microbiology
SC Environmental Sciences & Ecology; Marine & Freshwater Biology;
Microbiology
GA 068MD
UT WOS:000313369900005
PM 22864851
ER
PT J
AU Costa, R
Keller-Costa, T
Gomes, NCM
da Rocha, UN
van Overbeek, L
van Elsas, JD
AF Costa, Rodrigo
Keller-Costa, Tina
Gomes, Newton C. M.
da Rocha, Ulisses Nunes
van Overbeek, Leo
van Elsas, Jan Dirk
TI Evidence for Selective Bacterial Community Structuring in the Freshwater
Sponge Ephydatia fluviatilis
SO MICROBIAL ECOLOGY
LA English
DT Article
ID 16S RIBOSOMAL-RNA; PHYLOGENETIC DIVERSITY; MARINE SPONGES;
PSEUDOCERATINA-CLAVATA; NUCLEOTIDE-SEQUENCES; MICROBIAL COMMUNITY;
PSEUDOMONAS; RHIZOSPHERE; SYMBIONTS; SOIL
AB To understand the functioning of sponges, knowledge of the structure of their associated microbial communities is necessary. However, our perception of sponge-associated microbiomes remains mainly restricted to marine ecosystems. Here, we report on the molecular diversity and composition of bacteria in the freshwater sponge Ephydatia fluviatilis inhabiting the artificial lake Vinkeveense Plassen, Utrecht, The Netherlands. Polymerase chain reaction-denaturing gradient gel electrophoresis (PCR-DGGE) fingerprints revealed that the apparent diversities within the domain Bacteria and the phylum Actinobacteria were lower in E. fluviatilis than in bulk water. Enrichment of specific PCR-DGGE bands in E. fluviatilis was detected. Furthermore, sponge- and bulk water-derived bacterial clone libraries differed with respect to bacterial community composition at the phylum level. E. fluviatilis-derived sequences were affiliated with six recognized phyla, i.e., Proteobacteria, Planctomycetes, Actinobacteria, Bacteroidetes, Chlamydiae and Verrucomicrobia, in order of relative abundance; next to the uncultured candidate phylum TM7 and one deeply rooted bacterial lineage of undefined taxonomy (BLUT). Actinobacteria, Proteobacteria, and Bacteroidetes were the dominant bacterial phyla in the freshwater clone library whereas sequences affiliated with Planctomycetes, Verrucomicrobia, Acidobacteria and Armatimonadetes were found at lower frequencies. Fine-tuned phylogenetic inference showed no or negligible overlaps between the E. fluviatilis and water-derived phylotypes within bacterial taxa such as Alphaproteobacteria, Bacteroidetes and Actinobacteria. We also ascertained the status of two alphaproteobacterial lineages as freshwater sponge-specific phylogenetic clusters, and report on high distinctiveness of other E. fluviatilis specific phylotypes, especially within the Bacteroidetes, Planctomycetes and Chlamydia taxa. This study supports the contention that the composition and diversity of bacteria in E. fluviatilis is partially driven by the host organism.
C1 [Costa, Rodrigo] Univ Algarve, Ctr Marine Sci CCMAR CIMAR, Microbial Ecol & Evolut Res Grp, P-8005139 Faro, Portugal.
[Keller-Costa, Tina] Univ Algarve, Ctr Marine Sci CCMAR CIMAR, P-8005139 Faro, Portugal.
[Gomes, Newton C. M.] Univ Aveiro, CESAM, P-3810193 Aveiro, Portugal.
[Gomes, Newton C. M.] Univ Aveiro, Dept Biol, P-3810193 Aveiro, Portugal.
[da Rocha, Ulisses Nunes] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Environm Biotechnol, Berkeley, CA 94720 USA.
[van Overbeek, Leo] Plant Res Int, Wageningen, Netherlands.
[van Elsas, Jan Dirk] Univ Groningen, Ctr Ecol & Evolutionary Studies, Dept Microbial Ecol, NL-9747 AG Groningen, Netherlands.
RP Costa, R (reprint author), Univ Algarve, Ctr Marine Sci CCMAR CIMAR, Microbial Ecol & Evolut Res Grp, P-8005139 Faro, Portugal.
EM rscosta@ualg.pt
RI Keller Costa, Tina/M-6165-2013; Nunes da Rocha, Ulisses/M-7467-2013;
Costa, Rodrigo/N-7274-2013; UALG, CCMAR/N-7071-2013; Gomes,
Newton/F-7430-2012; CESAM, UA/M-3762-2015
OI Keller Costa, Tina/0000-0003-3702-9192; Nunes da Rocha,
Ulisses/0000-0001-6972-6692; Costa, Rodrigo/0000-0002-5932-4101; Gomes,
Newton/0000-0003-1934-0091;
FU Soil Biotechnology Foundation; Portuguese Foundation of Science and
Technology (FCT); Federation of European Microbiological Societies
(FEMS)
FX R. Costa was supported by the Soil Biotechnology Foundation and by the
Portuguese Foundation of Science and Technology (FCT). T. Keller-Costa
received a research fellowship from the Federation of European
Microbiological Societies (FEMS) to perform this work. We thank Dr.
Joana B.T. Xavier for the identification of the sponge specimens
collected in this study. We are grateful to the late Niels Cox and
Albert Ellens for their assistance during sampling.
NR 60
TC 16
Z9 17
U1 1
U2 45
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0095-3628
J9 MICROB ECOL
JI Microb. Ecol.
PD JAN
PY 2013
VL 65
IS 1
BP 232
EP 244
DI 10.1007/s00248-012-0102-2
PG 13
WC Ecology; Marine & Freshwater Biology; Microbiology
SC Environmental Sciences & Ecology; Marine & Freshwater Biology;
Microbiology
GA 068MD
UT WOS:000313369900023
PM 22903086
ER
PT J
AU Farkas, ME
Aanei, IL
Behrens, CR
Tong, GJ
Murphy, ST
O'Neil, JP
Francis, MB
AF Farkas, Michelle E.
Aanei, Ioana L.
Behrens, Christopher R.
Tong, Gary J.
Murphy, Stephanie T.
O'Neil, James P.
Francis, Matthew B.
TI PET Imaging and Biodistribution of Chemically Modified Bacteriophage MS2
SO MOLECULAR PHARMACEUTICS
LA English
DT Article
DE drug delivery; modified viruses; nanoparticles; PEGylation; protein
modification; PET imaging
ID COWPEA MOSAIC-VIRUS; FREE VIRAL CAPSIDS; IN-VIVO; GENETIC-CODE;
CANCER-CELLS; NANOPARTICLES; DELIVERY; CARRIERS; PROTEIN; PHAGE
AB The fields of nanotechnology and medicine have merged in the development of new imaging and drug delivery agents based on nanoparticle platforms. As one example, a mutant of bacteriophage MS2 can be differentially modified on the exterior and interior surfaces for the concurrent display of targeting functionalities and payloads, respectively. In order to realize their potential for use in in vivo applications, the biodistribution and circulation properties of this class of agents must first be investigated. A means of modulating and potentially improving the characteristics of nanoparticle agents is the appendage of PEG chains. Both MS2 and MS2-PEG capsids possessing interior DOTA chelators were labeled with Cu-64 and injected intravenously into mice possessing tumor xenografts. Dynamic imaging of the agents was performed using PET-CT on a single animal per sample, and the biodistribution at the terminal time point (24 h) was assessed by gamma counting of the organs ex vivo for 3 animals per agent. Compared to other viral capsids of similar size, the MS2 agents showed longer circulation times. Both MS2 and MS2-PEG bacteriophage behaved similarly, although the latter agent showed significantly less uptake in the spleen. This effect may be attributed to the ability of the PEG chains to mask the capsid charge. Although the tumor uptake of the agents may result from the enhanced permeation and retention (EPR) effect, selective tumor imaging may be achieved in the future by using exterior targeting groups.
C1 [Farkas, Michelle E.; Aanei, Ioana L.; Behrens, Christopher R.; Tong, Gary J.; Francis, Matthew B.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Murphy, Stephanie T.] Univ Calif San Francisco, Dept Radiol & Biomed Imaging, San Francisco, CA 94107 USA.
[O'Neil, James P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
[Francis, Matthew B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Francis, MB (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM mbfrancis@berkeley.edu
FU DOD Breast Cancer Research Program [BC061995]; DOD BCRP Grant
[BC100159]; UC Berkeley Chemical Biology Graduate Program (Genentech
Fellowship); DOE California Alliance for Radiotracer Education Grant
[DESC0002061]; UC Berkeley Chemical Biology Graduate Program [1 T32
GMO66698]
FX These studies were generously supported by the DOD Breast Cancer
Research Program (BC061995). M.E.F. was supported by DOD BCRP Grant
BC100159, and C.R.B. and I.LA. were supported by the UC Berkeley
Chemical Biology Graduate Program (Genentech Fellowship). C.R.B. was
supported by DOE California Alliance for Radiotracer Education Grant
DESC0002061 and the UC Berkeley Chemical Biology Graduate Program
(Training Grant 1 T32 GMO66698). The authors would like to thank Youngho
Seo, Ph.D., for helpful discussions, and Byron Hann, M.D., Ph.D., and
the UCSF Preclinical Therapeutics Core for assistance with the
generation of tumored animals and MCF7cl18 cells. Nick Vandehey is
gratefully acknowledged for his assistance with 64Cu handling
and for many helpful discussions. Stacy Capehart is thanked for
assistance with DLS studies.
NR 35
TC 25
Z9 25
U1 5
U2 48
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1543-8384
J9 MOL PHARMACEUT
JI Mol. Pharm.
PD JAN
PY 2013
VL 10
IS 1
BP 69
EP 76
DI 10.1021/mp3003754
PG 8
WC Medicine, Research & Experimental; Pharmacology & Pharmacy
SC Research & Experimental Medicine; Pharmacology & Pharmacy
GA 065NV
UT WOS:000313156100010
PM 23214968
ER
PT J
AU Berg, LK
Gustafson, WI
Kassianov, EI
Deng, LP
AF Berg, Larry K.
Gustafson, William I., Jr.
Kassianov, Evgueni I.
Deng, Liping
TI Evaluation of a Modified Scheme for Shallow Convection: Implementation
of CuP and Case Studies
SO MONTHLY WEATHER REVIEW
LA English
DT Article
ID BOUNDARY-LAYER; PART I; PARAMETERIZATION; DISTRIBUTIONS; VARIABILITY;
NCAR; SITE
AB A new treatment for shallow clouds has been introduced into the Weather Research and Forecasting Model (WRF). The new scheme, called the cumulus potential (CuP) scheme, replaces the ad hoc trigger function used in the Kain-Fritsch cumulus parameterization with a trigger function related to the distribution of temperature and humidity in the convective boundary layer via probability density functions (PDFs). An additional modification to the default version of WRF is the computation of a cumulus cloud fraction based on the time scales relevant for shallow cumuli. Results from three case studies over the U. S. Department of Energy's Atmospheric Radiation Measurement (ARM) site in north-central Oklahoma are presented. These cases were selected because of the presence of shallow cumuli over the ARM site. The modified version of WRF does a much better job predicting the cloud fraction and the downwelling shortwave irradiance than control simulations utilizing the default Kain-Fritsch scheme. The modified scheme includes a number of additional free parameters, including the number and size of bins used to define the PDF, the minimum frequency of a bin within the PDF before that bin is considered for shallow clouds to form, and the critical cumulative frequency of bins required to trigger deep convection. A series of tests were undertaken to evaluate the sensitivity of the simulations to these parameters. Overall, the scheme was found to be relatively insensitive to each of the parameters.
C1 [Berg, Larry K.; Gustafson, William I., Jr.; Kassianov, Evgueni I.; Deng, Liping] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Berg, LK (reprint author), POB 999,K9-30, Richland, WA 99352 USA.
EM larry.berg@pnl.gov
RI Gustafson, William/A-7732-2008; Berg, Larry/A-7468-2016
OI Gustafson, William/0000-0001-9927-1393; Berg, Larry/0000-0002-3362-9492
FU Office of Biological and Environmental Research (OBER) of the U.S.
Department of Energy (DOE); DOE [DE-A06-76RLO 1830]
FX We thank Dr. Richard Easter for numerous discussions related to this
work and Dr. Minghuai Wang for his careful review of an earlier version
of the manuscript. This work has been supported by the Office of
Biological and Environmental Research (OBER) of the U.S. Department of
Energy (DOE) as part of the Atmospheric Radiation Measurement (ARM) and
Atmospheric System Research (ASR) Programs. The Pacific Northwest
National Laboratory (PNNL) is operated by Battelle for the DOE under
Contract DE-A06-76RLO 1830. A portion of the research was performed
using PNNL Institutional Computing.
NR 26
TC 10
Z9 13
U1 0
U2 10
PU AMER METEOROLOGICAL SOC
PI BOSTON
PA 45 BEACON ST, BOSTON, MA 02108-3693 USA
SN 0027-0644
J9 MON WEATHER REV
JI Mon. Weather Rev.
PD JAN
PY 2013
VL 141
IS 1
BP 134
EP 147
DI 10.1175/MWR-D-12-00136.1
PG 14
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA 064MH
UT WOS:000313078900007
ER
PT J
AU Lang, MR
He, L
Kou, XF
Upadhyaya, P
Fan, YB
Chu, H
Jiang, Y
Bardarson, JH
Jiang, WJ
Choi, ES
Wang, Y
Yeh, NC
Moore, J
Wang, KL
AF Lang, Murong
He, Liang
Kou, Xufeng
Upadhyaya, Pramey
Fan, Yabin
Chu, Hao
Jiang, Ying
Bardarson, Jens H.
Jiang, Wanjun
Choi, Eun Sang
Wang, Yong
Yeh, Nai-Chang
Moore, Joel
Wang, Kang L.
TI Competing Weak Localization and Weak Antilocalization in Ultrathin
Topological Insulators
SO NANO LETTERS
LA English
DT Article
DE Topological insulator; ambipolar effect; surface states hybridization;
ultrathin films; weak localization; weak antilocalization
ID SURFACE-STATES; BI2SE3; NANORIBBONS; CONDUCTION; TRANSPORT; BI2TE3;
LIMIT
AB We demonstrate evidence of a surface gap opening in topological insulator (TI) thin films of (Bi0.57Sb0.43)(2)Te-3 below six quintuple layers through transport and scanning tunneling spectroscopy measurements. By effective tuning the Fermi level via gate-voltage control, we unveil a striking competition between weak localization and weak antilocalization at low magnetic fields in nonmagnetic ultrathin films, possibly owing to the change of the net Berry phase. Furthermore, when the Fermi level is swept into the surface gap of ultrathin samples, the overall unitary behaviors are revealed at higher magnetic fields, which are in contrast to the pure WAL signals obtained in thicker films. Our findings show an exotic phenomenon characterizing the gapped TI surface states and point to the future realization of quantum spin Hall effect and dissipationless TI-based applications.
C1 [Lang, Murong; He, Liang; Kou, Xufeng; Upadhyaya, Pramey; Fan, Yabin; Jiang, Wanjun; Wang, Kang L.] Univ Calif Los Angeles, Dept Elect Engn, Los Angeles, CA 90095 USA.
[Bardarson, Jens H.; Moore, Joel] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Bardarson, Jens H.; Moore, Joel] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Jiang, Ying; Wang, Yong] Zhejiang Univ, Dept Mat Sci & Engn, Ctr Elect Microscopy, State Key Lab Silicon Mat, Hangzhou 310027, Zhejiang, Peoples R China.
[Chu, Hao; Yeh, Nai-Chang] CALTECH, Dept Phys, Pasadena, CA 91125 USA.
[Choi, Eun Sang] Natl High Magnet Field Lab, Tallahassee, FL 32310 USA.
RP He, L (reprint author), Univ Calif Los Angeles, Dept Elect Engn, Los Angeles, CA 90095 USA.
EM heliang@ee.ucla.edu; wang@ee.ucla.edu
RI He, Liang/E-5935-2012; Jiang, Wanjun/E-6994-2011; Wang,
Yong/A-7766-2010; Moore, Joel/O-4959-2016;
OI Jiang, Wanjun/0000-0003-0918-3862; Wang, Yong/0000-0002-9893-8296;
Moore, Joel/0000-0002-4294-5761; Kou, Xufeng/0000-0002-8860-5105
FU Defense Advanced Research Projects Agency (DARPA); Focus Center Research
Program-Center on Functional Engineered Nano Architectonics (FENA); NSF
[DMR-0654118]; State of Florida; Department of Energy (DOE); Natural
Science Foundation of China [11174244]; Zhejiang Provincial Natural
Science Foundation of China [LR12A04002]; National Young 1000 Talents
Plan
FX The authors acknowledge helpful discussions with R. Mong from UC
Berkeley and technical support from X. Yu, M. Wang, J. Tang, and L.
Chang from the Device Research Laboratory at UCLA. This work was in part
supported by Defense Advanced Research Projects Agency (DARPA), Focus
Center Research Program-Center on Functional Engineered Nano
Architectonics (FENA). A portion of this work was performed at the
National High Magnetic Field Laboratory, which is supported by NSF
Cooperative Agreement No. DMR-0654118, by the State of Florida, and by
the Department of Energy (DOE). Y.W. acknowledges the support from
Natural Science Foundation of China (11174244) and Zhejiang Provincial
Natural Science Foundation of China (LR12A04002) and National Young 1000
Talents Plan.
NR 46
TC 44
Z9 44
U1 9
U2 133
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2013
VL 13
IS 1
BP 48
EP 53
DI 10.1021/nl303424n
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 065IP
UT WOS:000313142300009
PM 23198980
ER
PT J
AU Choi, S
Deslippe, J
Capaz, RB
Louie, SG
AF Choi, SangKook
Deslippe, Jack
Capaz, Rodrigo B.
Louie, Steven G.
TI An Explicit Formula for Optical Oscillator Strength of Excitons in
Semiconducting Single-Walled Carbon Nanotubes: Family Behavior
SO NANO LETTERS
LA English
DT Article
DE Single-walled carbon nanotubes; extended Hubbard model; oscillator
strength; family behavior; GW approximation; Bethe-Salpeter equation
ID QUASI-PARTICLE ENERGIES; INSULATORS; SPECTRA
AB The sensitive structural dependence of the optical properties of single-walled carbon nanotubes, which are dominated by excitons and tunable by changing diameter and chirality, makes them excellent candidates for optical devices. Because of strong many-electron interaction effects, the detailed dependence of the optical oscillator strength f(s) of excitons on nanotube diameter d, chiral angle theta, and electronic subband index P (the so-called family behavior), however, has been unclear. In this study, based on results from an extended Hubbard Hamiltonian with parameters derived from ab initio GW plus Bethe-Salpeter equation (GW-BSE) calculations, we have obtained an explicit formula for the family behavior of the oscillator strengths of excitons in semiconducting single-walled carbon nanotubes (SWCNTs), incorporating environmental screening. The formula explains recent measurements well and is expected to be useful in the understanding and design of possible SWCNT optical and optoelectronic devices.
C1 [Choi, SangKook; Deslippe, Jack; Capaz, Rodrigo B.; Louie, Steven G.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Choi, SangKook; Deslippe, Jack; Capaz, Rodrigo B.; Louie, Steven G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Capaz, Rodrigo B.] Univ Fed Rio de Janeiro, Inst Fis, BR-21941972 Rio De Janeiro, Brazil.
[Capaz, Rodrigo B.] Inst Nacl Metrol Normalizacao & Qualidade Ind INM, Div Mat Metrol, BR-25250020 Rio De Janeiro, RJ, Brazil.
RP Louie, SG (reprint author), Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
RI B, Rodrigo/N-7595-2014
FU ASCR Office in the DOE Office of Science, Office of Basic Energy
Sciences, Materials Sciences and Engineering Division, U.S. Department
of Energy [DE-AC02-05CH11231]; National Science Foundation
[DMR10-1006184]; Samsung Foundation; CNPq; FAPERJ; INCT-Nanomateriais de
Carbono
FX We thank F. Wang, K. Liu, and X. Hong for providing the experimental
data. Ab initio GW-BSE calculations were supported by the Director, the
ASCR Office in the DOE Office of Science, Office of Basic Energy
Sciences, Materials Sciences and Engineering Division, U.S. Department
of Energy under Contract No. DE-AC02-05CH11231. Extended Hubbard model
formulation and calculations were supported by the National Science
Foundation Grant No. DMR10-1006184. S.C. acknowledges partial support
from the Samsung Foundation. R.B.C. acknowledges financial support from
Brazilian funding agencies CNPq, FAPERJ and INCT-Nanomateriais de
Carbono. Computational resources were provided by NSF through TeraGrid
resources at NICS and DOE at the Lawrence Berkeley National Laboratory's
NERSC facility.
NR 36
TC 9
Z9 9
U1 2
U2 45
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 JAN
PY 2013
VL 13
IS 1
BP 54
EP 58
DI 10.1021/nl303426q
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 065IP
UT WOS:000313142300010
PM 23210547
ER
PT J
AU van Schooten, KJ
Huang, J
Baker, WJ
Talapin, DV
Boehme, C
Lupton, JM
AF van Schooten, Kipp J.
Huang, Jing
Baker, William J.
Talapin, Dmitri V.
Boehme, Christoph
Lupton, John M.
TI Spin-Dependent Exciton Quenching and Spin Coherence in CdSe/CdS
Nanocrystals
SO NANO LETTERS
LA English
DT Article
DE CdSe/CdS nanocrystals; spin coherence; electron-spin resonance; light
harvesting; trap states; blinking
ID CORE-SHELL NANOCRYSTALS; QUANTUM DOTS; MAGNETIC-RESONANCE; SURFACE
TRAPS; RELAXATION; DYNAMICS; BLINKING; LIGHT; DARK; CDS
AB Large surface-to-volume ratios of semiconductor nanocrystals cause susceptibility to charge trapping, which can modify luminescence yields and induce single-particle blinking. Optical spectroscopies cannot differentiate between bulk and surface traps in contrast to spin-resonance techniques, which in principle avail chemical information on such trap sites. Magnetic resonance detection via spin-controlled photoluminescence enables the direct observation of interactions between emissive excitons and trapped charges. This approach allows the discrimination of three radical species located in two functionally different trap states in CdSe/CdS nanocrystals, underlying the fluorescence quenching and thus blinking mechanisms: a spin-dependent Auger process in charged particles; and a charge-separated state pair process, which leaves the particle neutral. The paramagnetic trap centers offer control of the energy transfer yield from the wide-gap CdS to the narrow-gap CdSe, that is, light harvesting within the heterostructure. Coherent spin motion within the trap states of the CdS arms of nanocrystal tetrapods is reflected by spatially remote luminescence from CdSe cores with surprisingly long coherence times of >300 ns at 3.5 K, illustrating coherent control of light harvesting.
C1 [van Schooten, Kipp J.; Baker, William J.; Boehme, Christoph; Lupton, John M.] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA.
[Huang, Jing; Talapin, Dmitri V.] Univ Chicago, Dept Chem, Chicago, IL 60637 USA.
[Talapin, Dmitri V.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
[Lupton, John M.] Univ Regensburg, Inst Expt & Angew Phys, D-93040 Regensburg, Germany.
RP Boehme, C (reprint author), Univ Utah, Dept Phys & Astron, 115 South 1400 East, Salt Lake City, UT 84112 USA.
EM boehme@physics.utah.edu; john.lupton@physik.uni-regensburg.de
FU Department of Energy [DESC0000909]; National Science Foundation through
MRSEC [1121252, 0213745]; David and Lucile Packard Foundation; National
Science Foundation CAREER [0953225, 0847535]
FX An acknowledgment is made to the Department of Energy (Grant No.
DESC0000909) for the funding of this research. We thank the National
Science Foundation for support through MRSEC Projects Nos. 1121252 and
0213745. J.M.L. and D.V.T. are indebted to the David and Lucile Packard
Foundation for providing fellowships. C.B. and D.V.T. acknowledge
support by National Science Foundation CAREER grants (Nos. 0953225 and
0847535, respectively).
NR 40
TC 10
Z9 10
U1 3
U2 123
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 JAN
PY 2013
VL 13
IS 1
BP 65
EP 71
DI 10.1021/nl303459a
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 065IP
UT WOS:000313142300012
PM 23189974
ER
PT J
AU Hughes, SM
Alivisatos, AP
AF Hughes, Steven M.
Alivisatos, A. Paul
TI Anisotropic Formation and Distribution of Stacking Faults in II-VI
Semiconductor Nanorods
SO NANO LETTERS
LA English
DT Article
DE Nanocrystal; nanorod; stacking fault; CdSe; orientation; heterostructure
ID NANOCRYSTAL QUANTUM DOTS; LIGHT-EMITTING-DIODES; CDSE NANOCRYSTALS;
SHELL NANORODS; SEEDED-GROWTH; NANOHETEROSTRUCTURES; CDSE/CDS/ZNS;
PERFORMANCE; POLYTYPISM; ENERGY
AB Nanocrystals of cadmium selenide exhibit a form of polytypism with stable forms in both the wurtzite and zinc blende crystal structures. As a result, wurtzite nanorods of cadmium selenide tend to form stacking faults of zinc blende along the c-axis. These faults were found to preferentially form during the growth of the (001) face, which accounts for 40% of the rod's total length. Since II-VI semiconductor nanorods lack inversion symmetry along the c-axis of the particle, the two ends of the nanorod may be identified by this anisotropic distribution of faults.
C1 Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Hughes, SM (reprint author), Whitman Coll, Dept Chem, Walla Walla, WA 99362 USA.
EM hughess2@whitman.edu
RI Alivisatos , Paul /N-8863-2015
OI Alivisatos , Paul /0000-0001-6895-9048
FU Office of Science, Office of Basic Energy Sciences, of the United States
Department of Energy [DE-AC02-05CH11231]
FX The authors of this work would like to extend their thanks to H. Liu, B.
Sadtler, D. Milliron, A. Mastroianni, P. Trudeau, and J. Owen for their
indispensable conversations and constructive feedback throughout the
development of this work. Part of the TEM work presented here was
performed with a user grant at the National Center of Electron
Microscopy (NCEM), which is funded by the Director, Office of Science,
Office of Basic Energy Sciences, of the United States Department of
Energy under contract DE-AC02-05CH11231. Work on stacking fault
characterization by Steven Hughes and A. P. Alivisatos was supported by
the Director, Office of Science, Office of Basic Energy Sciences, of the
United States Department of Energy under contract DE-AC02-05CH11231.
NR 32
TC 19
Z9 19
U1 4
U2 96
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2013
VL 13
IS 1
BP 106
EP 110
DI 10.1021/nl3036417
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 065IP
UT WOS:000313142300019
PM 23252712
ER
PT J
AU Qiao, ZA
Guo, BK
Binder, AJ
Chen, JH
Veith, GM
Dai, S
AF Qiao, Zhen-An
Guo, Bingkun
Binder, Andrew J.
Chen, Jihua
Veith, Gabriel M.
Dai, Sheng
TI Controlled Synthesis of Mesoporous Carbon Nanostructures via a
"Silica-Assisted" Strategy
SO NANO LETTERS
LA English
DT Article
DE Mesoporous carbon nanospheres; hollow nanospheres; yolk-shell;
silica-assisted; supercapacitors
ID STOBER METHOD; ONE-STEP; NANOPARTICLES; SPHERES; NANOSPHERES; POLYMER;
NANOCOMPOSITES; PARTICLES; CHEMISTRY; TEMPLATE
AB We have established a facile and generalizable "silica-assisted" synthesis for diverse carbon spheres-a category that covers mesoporous carbon nanospheres, hollow mesoporous carbon nanospheres, and yolk-shell mesoporous carbon nanospheres-by using phenolic resols as a polymer precursor, silicate oligomers as an inorganic precursor, and hexadecyl trimethylammoniumchloride as a template. The particle sizes of the carbon nanospheres are uniform and easily controlled in a wide range of 180-850 nm by simply varying the ethanol concentrations. All three types of mesoporous carbon nanospheres have high surface areas and large pore volumes and exhibit promising properties for supercapacitors with high capacitance and favorable capacitance retention.
C1 [Qiao, Zhen-An; Guo, Bingkun; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Binder, Andrew J.; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
[Chen, Jihua] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Veith, Gabriel M.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
RP Dai, S (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM dais@ornl.gov
RI Chen, Jihua/F-1417-2011; Guo, Bingkun/J-5774-2014; Dai,
Sheng/K-8411-2015;
OI Chen, Jihua/0000-0001-6879-5936; Dai, Sheng/0000-0002-8046-3931; Binder,
Andrew/0000-0003-3221-2887; Qiao, Zhen-An/0000-0001-6064-9360
FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of
Basic Energy Sciences, US Department of Energy [DE-AC05-00OR22725]; Oak
Ridge National Laboratory by the Scientific User Facilities Division,
Office of Basic Energy Sciences, U.S. Department of Energy; Materials
Sciences and Engineering Division, Office of Basic Energy Sciences, U.S.
Department of Energy; UT-Battelle, LLC (GMV-XPS)
FX The research was sponsored by the Division of Chemical Sciences,
Geosciences, and Biosciences, Office of Basic Energy Sciences, US
Department of Energy, under contract no. DE-AC05-00OR22725 with Oak
Ridge National Laboratory managed and operated by UT-Battelle, LLC. A
portion of this research was conducted at the Center for Nanophase
Materials Sciences, which is sponsored at Oak Ridge National Laboratory
by the Scientific User Facilities Division, Office of Basic Energy
Sciences, U.S. Department of Energy, and Materials Sciences and
Engineering Division, Office of Basic Energy Sciences, U.S. Department
of Energy under contract with UT-Battelle, LLC (GMV-XPS).
NR 38
TC 86
Z9 87
U1 24
U2 401
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2013
VL 13
IS 1
BP 207
EP 212
DI 10.1021/nl303889h
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 065IP
UT WOS:000313142300036
PM 23256449
ER
PT J
AU Sutter, P
Lahiri, J
Zahl, P
Wang, B
Sutter, E
AF Sutter, P.
Lahiri, J.
Zahl, P.
Wang, B.
Sutter, E.
TI Scalable Synthesis of Uniform Few-Layer Hexagonal Boron Nitride
Dielectric Films
SO NANO LETTERS
LA English
DT Article
DE Layered materials; boron nitride; ultrathin dielectric films; thin film
growth; reactive magnetron sputtering; tunneling
ID CHEMICAL-VAPOR-DEPOSITION; HIGH-QUALITY; LARGE-AREA; GRAPHENE
ELECTRONICS; HETEROSTRUCTURES; GROWTH; NANOSHEETS; SURFACES; DEVICE
AB Two-dimensional or ultrathin layered materials are attracting broad interest in both fundamental science and applications. While exfoliation can provide high-quality single- and few-layer flakes with nanometer to micrometer size, the development of wafer-scale synthesis methods is important for realizing the full potential of ultrathin layered materials. Here we demonstrate the growth of high quality few-layer boron nitride (BN) films with controlled thickness by magnetron sputtering of B in N-2/Ar, a scalable process using only benign, nontoxic reagents. BN films up to two atomic layers are synthesized by reactive deposition at high substrate temperatures. Thicker monocrystalline BN films with an arbitrary number of atomic layers are achieved in a two-step process comprising cycles of alternating room temperature deposition and annealing. Tunneling transport across these BN films shows pinhole-free insulating behavior on mu m(2) scales, demonstrating the realization of high quality ultrathin dielectrics.
C1 [Sutter, P.; Lahiri, J.; Zahl, P.; Sutter, E.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Wang, B.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
RP Sutter, P (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RI Wang, Bin/E-8301-2011
OI Wang, Bin/0000-0001-8246-1422
FU U.S. Department of Energy, Office of Basic Energy Sciences
[DE-AC02-98CH10886]
FX This research has been carried out at the Center for Functional
Nanomaterials, Brookhaven National Laboratory, which is supported by the
U.S. Department of Energy, Office of Basic Energy Sciences, under
Contract No. DE-AC02-98CH10886. The authors thank Kim Kiss linger for
technical support, and Dmytro Nykypanchuk for measuring UV-vis spectra.
NR 49
TC 47
Z9 47
U1 16
U2 296
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 JAN
PY 2013
VL 13
IS 1
BP 276
EP 281
DI 10.1021/nl304080y
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 065IP
UT WOS:000313142300047
PM 23244762
ER
PT J
AU Galland, C
Brovelli, S
Bae, WK
Padilha, LA
Meinardi, F
Klimov, VI
AF Galland, Christophe
Brovelli, Sergio
Bae, Wan Ki
Padilha, Lazaro A.
Meinardi, Francesco
Klimov, Victor I.
TI Dynamic Hole Blockade Yields Two-Color Quantum and Classical Light from
Dot-in-Bulk Nanocrystals
SO NANO LETTERS
LA English
DT Article
DE Dot-in-bulk nanocrystal quantum dots; single photon emitter; dynamic
Coulomb blockade; single-dot spectroscopy
ID SEMICONDUCTOR NANOCRYSTALS; BLINKING; CDSE
AB Semiconductor nanocrystals (NCs) are an emerging class of color-tunable, solution-processable, room-temperature single-photon sources. Photon antibunching in NCs arises from suppression of rnultiphoton emission by nonradiative Auger recombination. Here, we demonstrate a new antibunching mechanism-dynamic Coulomb blockade-which allows for generating both quantum and classical light from the same NC without detrimental effects of Auger decay. This mechanism is realized in novel dot-in-bulk (DiB) nanostructures comprising a quantum-confined CdSe core overcoated with a thick, bulk-like CdS shell. The presence of one hole in the core suppresses the capture of the second hole forcing it to recombine in the shell region. Under weak excitation, these NCs emit red antibunched light (core emission). At higher pump levels they exhibit an additional green band (shell emission) with bulk-like, Poissonian photon statistics. The unusual versatility of these novel nanoscale light sources, that combine mutually correlated channels for quantum and classical emission and additionally allow for facile tunability of effective color, opens new interesting opportunities for a range of applications from quantum optics to sensing and nanoscale imaging.
C1 [Galland, Christophe; Brovelli, Sergio; Bae, Wan Ki; Padilha, Lazaro A.; Klimov, Victor I.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA.
[Galland, Christophe; Brovelli, Sergio; Bae, Wan Ki; Padilha, Lazaro A.; Klimov, Victor I.] Los Alamos Natl Lab, Ctr Adv Solar Photophys, Los Alamos, NM 87545 USA.
[Galland, Christophe] Univ Delaware, Dept Elect & Comp Engn, Newark, DE 19716 USA.
[Brovelli, Sergio; Meinardi, Francesco] Univ Milano Bicocca, Dipartimento Sci Mat, I-20125 Milan, Italy.
RP Klimov, VI (reprint author), Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA.
EM klimov@lanl.gov
RI Galland, Christophe/A-1075-2013; Padilha, Lazaro/G-1523-2013;
OI Galland, Christophe/0000-0001-5627-0796; Brovelli,
Sergio/0000-0002-5993-855X; Klimov, Victor/0000-0003-1158-3179
FU Center for Advanced Solar Photophysics (CASP); Energy Frontier Research
Center; U.S. Department of Energy (DOE), Office of Science (OS), Office
of Basic Energy Sciences (BES); Chemical Sciences, Biosciences and
Geosciences Division of BES, OS, DOE; Los Alamos National Laboratory
Directed Research and Development Program
FX C.G. and V.I.K. acknowledge support from the Center for Advanced Solar
Photophysics (CASP), an Energy Frontier Research Center funded by the
U.S. Department of Energy (DOE), Office of Science (OS), Office of Basic
Energy Sciences (BES). W.K.B. is supported by the Chemical Sciences,
Biosciences and Geosciences Division of BES, OS, DOE. S.B. is supported
by the Los Alamos National Laboratory Directed Research and Development
Program. Author contributions are as follows: W.K.B. synthesized and
characterized the NC materials. CC., S.B., LAP., and F.M. performed the
optical measurements. CC, S.B., and V.I.K. analyzed the data and wrote
the manuscript.
NR 29
TC 27
Z9 27
U1 1
U2 65
PU AMER CHEMICAL SOC
PI WASHINGTON
PA 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN 1530-6984
J9 NANO LETT
JI Nano Lett.
PD JAN
PY 2013
VL 13
IS 1
BP 321
EP 328
DI 10.1021/nl3045316
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 065IP
UT WOS:000313142300054
PM 23252581
ER
PT J
AU Roberts, NA
Fowlkes, JD
Magel, GA
Rack, PD
AF Roberts, Nicholas A.
Fowlkes, Jason D.
Magel, Gregory A.
Rack, Philip D.
TI Enhanced material purity and resolution via synchronized laser assisted
electron beam induced deposition of platinum
SO NANOSCALE
LA English
DT Article
ID FABRICATION; PT(PF3)(4); PRECURSOR; GROWTH; REPAIR; NANOPILLARS;
NANOTUBES; DEVICES; MASKS; FILMS
AB We introduce a laser assisted electron beam induced deposition (LAEBID) process which is a nanoscale direct write synthesis method that integrates an electron beam induced deposition process with a synchronized pulsed laser step to induce thermal desorption of reaction by-products. Localized, spatially overlapping electron and photon pulses enable the thermal desorption of the reaction by-product while mitigating issues associated with bulk substrate heating, which can shorten the precursor residence time and distort pattern fidelity due to thermal drift. Current results demonstrate purification of platinum deposits (reduced carbon content by similar to 50%) with the addition of synchronized laser pulses as well as a significant reduction in deposit resistivity. Measured resistivities from platinum LAEBID structures (4 x 10(3) mu Omega cm) are nearly 4 orders of magnitude lower than standard EBID platinum structures (2.2 x 10(7) mu Omega cm) from the same precursor and are lower than the lowest reported EBID platinum resistivity with post-deposition annealing (1.4 x 10(4) mu Omega cm). Finally the LAEBID process demonstrates improved deposit resolution by similar to 25% compared to EBID structures under the conditions investigated in this work.
C1 [Roberts, Nicholas A.; Magel, Gregory A.] Omniprobe Inc, Dallas, TX USA.
[Roberts, Nicholas A.; Rack, Philip D.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
[Fowlkes, Jason D.; Rack, Philip D.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA.
RP Rack, PD (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
EM prack@utk.edu
RI Roberts, Nicholas/H-3275-2014;
OI Roberts, Nicholas/0000-0002-6490-9454; Rack, Philip/0000-0002-9964-3254
FU National Science Foundation [IIP-0956765, IIP-1059286]; Scientific User
Facilities Division, Office of Basic Energy Sciences, U.S. Department of
Energy
FX The authors acknowledge that a portion of this research was conducted at
the Center for Nanophase Materials Sciences, which is sponsored at Oak
Ridge National Laboratory by the Scientific User Facilities Division,
Office of Basic Energy Sciences, U.S. Department of Energy. Omniprobe
acknowledges that the laser probe development was supported in part by
the National Science Foundation under Small Business Innovation Research
Grant # IIP-0956765 to Omniprobe, and under Grant # IIP-1059286 to the
American Society for Engineering Education. The authors gratefully
acknowledge J. Chen at CNMS for TEM imaging and C. M. Gonzalez at UT for
electrical measurements.
NR 55
TC 30
Z9 30
U1 3
U2 39
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
J9 NANOSCALE
JI Nanoscale
PY 2013
VL 5
IS 1
BP 408
EP 415
DI 10.1039/c2nr33014h
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA 068EF
UT WOS:000313347200051
PM 23184056
ER
PT J
AU Trumbore, SE
Angert, A
Kunert, N
Muhr, J
Chambers, JQ
AF Trumbore, Susan E.
Angert, Alon
Kunert, Norbert
Muhr, Jan
Chambers, Jeffrey Q.
TI What's the flux? Unraveling how CO2 fluxes from trees reflect underlying
physiological processes
SO NEW PHYTOLOGIST
LA English
DT Editorial Material
DE isotope labeling; respiration; sapflux; soil respiration; stem CO2
efflux
ID STEM RESPIRATION; EFFLUX; TRANSPIRATION; TRANSPORT; AMAZON; BRAZIL; FATE
C1 [Trumbore, Susan E.; Kunert, Norbert; Muhr, Jan] Max Planck Inst Biogeochem, D-07745 Jena, Germany.
[Angert, Alon] Hebrew Univ Jerusalem, Inst Earth Sci, IL-91904 Jerusalem, Israel.
[Chambers, Jeffrey Q.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Climate Sci Dept, Berkeley, CA 94720 USA.
RP Trumbore, SE (reprint author), Max Planck Inst Biogeochem, D-07745 Jena, Germany.
EM trumbore@bgc-jena.mpg.de
RI Chambers, Jeffrey/J-9021-2014;
OI Chambers, Jeffrey/0000-0003-3983-7847; Kunert,
Norbert/0000-0002-5602-6221
NR 17
TC 13
Z9 16
U1 4
U2 89
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0028-646X
J9 NEW PHYTOL
JI New Phytol.
PD JAN
PY 2013
VL 197
IS 2
BP 353
EP 355
DI 10.1111/nph.12065
PG 3
WC Plant Sciences
SC Plant Sciences
GA 067AY
UT WOS:000313265600001
PM 23253327
ER
PT J
AU Zeppel, MJB
Anderegg, WRL
Adams, HD
AF Zeppel, Melanie J. B.
Anderegg, William R. L.
Adams, Henry D.
TI Forest mortality due to drought: latest insights, evidence and
unresolved questions on physiological pathways and consequences of tree
death
SO NEW PHYTOLOGIST
LA English
DT Editorial Material
DE biosphere-atmosphere interactions; carbon cycling; carbon starvation;
climate change; forest die-off; hydraulic failure; plant hydraulics
ID CLIMATE-CHANGE; MECHANISMS; RESPONSES
C1 [Zeppel, Melanie J. B.] Macquarie Univ, Dept Biol Sci, Ctr Climate Futures, N Ryde, NSW 2109, Australia.
[Anderegg, William R. L.] Stanford Univ, Dept Biol, Stanford, CA 94305 USA.
[Adams, Henry D.] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM USA.
RP Zeppel, MJB (reprint author), Macquarie Univ, Dept Biol Sci, Ctr Climate Futures, N Ryde, NSW 2109, Australia.
EM melanie.zeppel@mq.edu.au
RI Adams, Henry/A-8742-2010;
OI Adams, Henry/0000-0002-6403-5304; Zeppel, Melanie/0000-0002-5510-0936
NR 16
TC 19
Z9 20
U1 6
U2 122
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0028-646X
J9 NEW PHYTOL
JI New Phytol.
PD JAN
PY 2013
VL 197
IS 2
BP 372
EP 374
DI 10.1111/nph.12090
PG 3
WC Plant Sciences
SC Plant Sciences
GA 067AY
UT WOS:000313265600007
PM 23253331
ER
PT J
AU Battipaglia, G
Saurer, M
Cherubini, P
Calfapietra, C
McCarthy, HR
Norby, RJ
Cotrufo, MF
AF Battipaglia, Giovanna
Saurer, Matthias
Cherubini, Paolo
Calfapietra, Carlo
McCarthy, Heather R.
Norby, Richard J.
Cotrufo, M. Francesca
TI Elevated CO2 increases tree-level intrinsic water use efficiency:
insights from carbon and oxygen isotope analyses in tree rings across
three forest FACE sites
SO NEW PHYTOLOGIST
LA English
DT Article
DE climate change; dendro-ecology; Liquidambar styraciflua; Pinus taeda;
Populus alba; Populus nigra; Populus x euramericana
ID RISING ATMOSPHERIC CO2; STOMATAL CONDUCTANCE; DIOXIDE CONCENTRATION;
POPLAR PLANTATION; ENRICHMENT FACE; PHOTOSYNTHETIC RESPONSES; TEMPERATE
FOREST; DECIDUOUS FOREST; N-FERTILIZATION; STABLE-ISOTOPES
AB Elevated CO2 increases intrinsic water use efficiency (WUEi) of forests, but the magnitude of this effect and its interaction with climate is still poorly understood.
We combined tree ring analysis with isotope measurements at three Free Air CO2 Enrichment (FACE, POP-EUROFACE, in Italy; Duke FACE in North Carolina and ORNL in Tennessee, USA) sites, to cover the entire life of the trees. We used delta C-13 to assess carbon isotope discrimination and changes in water-use efficiency, while direct CO2 effects on stomatal conductance were explored using delta O-18 as a proxy.
Across all the sites, elevated CO2 increased C-13-derived water-use efficiency on average by 73% for Liquidambar styraciflua, 77% for Pinus taeda and 75% for Populus sp., but through different ecophysiological mechanisms.
Our findings provide a robust means of predicting water-use efficiency responses from a variety of tree species exposed to variable environmental conditions over time, and species-specific relationships that can help modelling elevated CO2 and climate impacts on forest productivity, carbon and water balances.
C1 [Battipaglia, Giovanna] Univ Naples 2, Dept Environm Sci, I-81100 Caserta, Italy.
[Battipaglia, Giovanna] Univ Montpellier 2, Ctr Bioarcheol & Ecol, Ecole Prat Hautes Etud PALECO EPHE, Inst Bot, F-34090 Montpellier, France.
[Saurer, Matthias] PSI Paul Scherrer Inst, CH-5232 Villigen, Switzerland.
[Cherubini, Paolo] WSL Swiss Fed Inst Forest Snow & Landscape Res, CH-8903 Birmensdorf, Switzerland.
[Calfapietra, Carlo] CNR, IBAF Inst Agroenvironm & Forest Biol, Porano, Italy.
[McCarthy, Heather R.] Univ Oklahoma, Dept Microbiol & Plant Biol, Norman, OK 73019 USA.
[Norby, Richard J.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
[Cotrufo, M. Francesca] Colorado State Univ, Dept Soil & Crop Sci, Ft Collins, CO 80523 USA.
RP Battipaglia, G (reprint author), Univ Naples 2, Dept Environm Sci, I-81100 Caserta, Italy.
EM giovanna.battipaglia@unina2.it
RI Norby, Richard/C-1773-2012; Cotrufo, M. Francesca/C-1614-2013;
Cherubini, Paolo/N-9702-2013; Calfapietra, Carlo/E-2269-2015
OI Norby, Richard/0000-0002-0238-9828; Cotrufo, M.
Francesca/0000-0002-6191-8953; Battipaglia,
Giovanna/0000-0003-1741-3509; Cherubini, Paolo/0000-0002-9809-250X;
FU IBIMET CNR
FX We thank David Frank, Rolf T. Siegwolf and Ram Oren for useful comments
and encouragement for this work. We gratefully acknowledge Keith Lewin
for sharing with us his experience on the performance of the DUKE FACE
facility. We are grateful for logistic and technical support offered by
Duke, ORNL and POP-EUROFACE. We thank the editor and the three anonymous
referees for their valuable comments. The Duke and ORNL FACE experiments
were supported by the United States Department of Energy, Office of
Science, Biological and Environmental Research Program. Funding for the
sampling campaign was provided by IBIMET CNR.
NR 71
TC 64
Z9 65
U1 19
U2 275
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0028-646X
J9 NEW PHYTOL
JI New Phytol.
PD JAN
PY 2013
VL 197
IS 2
BP 544
EP 554
DI 10.1111/nph.12044
PG 11
WC Plant Sciences
SC Plant Sciences
GA 067AY
UT WOS:000313265600024
PM 23215904
ER
PT J
AU Darrow, DS
Crocker, N
Fredrickson, ED
Gorelenkov, NN
Gorelenkova, M
Kubota, S
Medley, SS
Podesta, M
Shi, L
White, RB
AF Darrow, D. S.
Crocker, N.
Fredrickson, E. D.
Gorelenkov, N. N.
Gorelenkova, M.
Kubota, S.
Medley, S. S.
Podesta, M.
Shi, L.
White, R. B.
TI Stochastic orbit loss of neutral beam ions from NSTX due to toroidal
Alfven eigenmode avalanches
SO NUCLEAR FUSION
LA English
DT Article
ID PLASMAS
AB Short toroidal Alfven eigenmode (TAE) avalanche bursts in the National Spherical Torus Experiment (NSTX) cause a drop in the neutron rate and sometimes a loss of neutral beam ions at or near the full injection energy over an extended range of pitch angles. The simultaneous loss of wide ranges of pitch angle suggests stochastic transport of the beam ions occurs. When beam ion orbits are followed with a guiding centre code that incorporates the plasma's magnetic equilibrium plus the measured modes, the predicted ranges of lost pitch angle are similar to those seen in the experiment, with distinct populations of trapped and passing orbits lost. These correspond to domains where the stochasticity extends in the orbit phase space from the region of beam ion deposition to the loss boundary and the trajectories along which modes may transport particles extend from the deposition volume to the loss boundary.
C1 [Darrow, D. S.; Fredrickson, E. D.; Gorelenkov, N. N.; Gorelenkova, M.; Medley, S. S.; Podesta, M.; Shi, L.; White, R. B.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
[Crocker, N.; Kubota, S.] Univ Calif Los Angeles, Dept Phys, Los Angeles, CA 90024 USA.
RP Darrow, DS (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA.
EM ddarrow@pppl.gov
RI White, Roscoe/D-1773-2013
OI White, Roscoe/0000-0002-4239-2685
FU US DoE [DE-ACO2-09CH11466, DE-FG02-99ER54527]
FX This work supported by US DoE contracts DE-ACO2-09CH11466 and
DE-FG02-99ER54527.
NR 13
TC 5
Z9 5
U1 0
U2 7
PU INT ATOMIC ENERGY AGENCY
PI VIENNA
PA WAGRAMERSTRASSE 5, PO BOX 100, A-1400 VIENNA, AUSTRIA
SN 0029-5515
J9 NUCL FUSION
JI Nucl. Fusion
PD JAN
PY 2013
VL 53
IS 1
AR 013009
DI 10.1088/0029-5515/53/1/13009
PG 8
WC Physics, Fluids & Plasmas
SC Physics
GA 067LJ
UT WOS:000313295600011
ER
PT J
AU Fredrickson, ED
Crocker, NA
Darrow, DS
Gorelenkov, NN
Kramer, GJ
Kubota, S
Podesta, M
White, RB
Bortolon, A
Gerhardt, SP
Bell, RE
Diallo, A
LeBlanc, B
Levinton, FM
Yuh, H
AF Fredrickson, E. D.
Crocker, N. A.
Darrow, D. S.
Gorelenkov, N. N.
Kramer, G. J.
Kubota, S.
Podesta, M.
White, R. B.
Bortolon, A.
Gerhardt, S. P.
Bell, R. E.
Diallo, A.
LeBlanc, B.
Levinton, F. M.
Yuh, H.
TI Fast-ion energy loss during TAE avalanches in the National Spherical
Torus Experiment
SO NUCLEAR FUSION
LA English
DT Article
ID FUSION TEST REACTOR; COMPRESSIONAL ALFVEN EIGENMODES; NEUTRAL BEAM
INJECTION; ASPECT-RATIO PLASMAS; DIII-D; TOROIDAL PLASMAS; TOKAMAK;
DRIVEN; INSTABILITIES; MODES
AB Strong toroidal Alfven eigenmode (TAE) avalanches on NSTX, the National Spherical Torus Experiment (Ono et al 2000 Nucl. Fusion 40 557) are typically correlated with drops in the neutron rate in the range 5-15%. In previous studies of avalanches in L-mode plasmas, these neutron drops were found to be consistent with modelled losses of fast ions. Here we expand the study to TAE avalanches in NSTX H-mode plasmas with improved analysis techniques. At the measured TAE mode amplitudes, simulations with the ORBIT code predict that fast ion losses are negligible. However, the simulations predict that the TAE scatter the fast ions in energy, resulting in a small (approximate to 5-6%) drop in fast ion beta. The net decrease in energy of the fast ions is sufficient to account for about 50% of the drop in neutron rate, redistribution for approximate to 40%, and fast ion losses account for only approximate to 10%. This loss of energy from the fast ion population is comparable to the estimated energy lost by damping from the Alfven wave during the burst. The previously studied TAE avalanches in L-mode are re-evaluated using an improved calculation of the potential fluctuations in the ORBIT code near the separatrix.
C1 [Fredrickson, E. D.; Crocker, N. A.; Darrow, D. S.; Gorelenkov, N. N.; Kramer, G. J.; Kubota, S.; Podesta, M.; White, R. B.; Bortolon, A.; Gerhardt, S. P.; Bell, R. E.; Diallo, A.; LeBlanc, B.; Levinton, F. M.; Yuh, H.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
[Crocker, N. A.; Kubota, S.] Univ Calif Los Angeles, Dept Phys & Astron, Los Angeles, CA 90095 USA.
[Bortolon, A.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA.
[Levinton, F. M.; Yuh, H.] Nova Photon, Princeton, NJ 08543 USA.
RP Fredrickson, ED (reprint author), Princeton Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA.
RI White, Roscoe/D-1773-2013; Bortolon, Alessandro/H-5764-2015
OI White, Roscoe/0000-0002-4239-2685; Bortolon,
Alessandro/0000-0002-0094-0209
FU US DOE [DE-AC02-09CH11466, DE-FG03-99ER54527, DE-FG02-06ER54867,
DE-FG02-99ER54527]
FX Work supported by US DOE Contracts DE-AC02-09CH11466, DE-FG03-99ER54527,
DE-FG02-06ER54867 and DE-FG02-99ER54527.
NR 64
TC 17
Z9 17
U1 1
U2 13
PU INT ATOMIC ENERGY AGENCY
PI VIENNA
PA WAGRAMERSTRASSE 5, PO BOX 100, A-1400 VIENNA, AUSTRIA
SN 0029-5515
J9 NUCL FUSION
JI Nucl. Fusion
PD JAN
PY 2013
VL 53
IS 1
AR 013006
DI 10.1088/0029-5515/53/1/013006
PG 10
WC Physics, Fluids & Plasmas
SC Physics
GA 067LJ
UT WOS:000313295600008
ER
PT J
AU Stoschus, H
Lehnen, M
Schmitz, O
Reiser, D
Unterberg, B
Samm, U
AF Stoschus, H.
Lehnen, M.
Schmitz, O.
Reiser, D.
Unterberg, B.
Samm, U.
CA TEXTOR Res Team
TI Rotation dependent ion fluxes in front of resonant magnetic perturbation
coils
SO NUCLEAR FUSION
LA English
DT Article
ID DYNAMIC ERGODIC DIVERTOR; TEXTOR; TRANSPORT
AB Ion fluxes to the first wall of TEXTOR are modulated during application of a fast rotating resonant magnetic perturbation (RMP) field. The modulation in front of the RMP coils matches the magnetic topology modelled in vacuum approximation for low relative rotation of f(rel) = -0.2kHz between the RMP field and toroidal plasma rotation. With increasing relative rotation, the ion flux pattern is shifted linearly in counter-B-t direction. The shift is correlated to a displacement Delta phi = pi/2 of the electron density modulation at the outermost resonant flux surface caused by an internal plasma response. This indicates a competition between the near magnetic field of the RMP coils and the net magnetic field at the resonant flux surface.
C1 [Stoschus, H.; Lehnen, M.; Schmitz, O.; Reiser, D.; Unterberg, B.; Samm, U.] Forschungszentrum Julich, Assoc EURATOM FZJ, Inst Energy & Climate Res Plasma Phys, Trilateral Euregio Cluster, D-52425 Julich, Germany.
RP Stoschus, H (reprint author), Oak Ridge Inst Sci & Educ, Oak Ridge, TN 37831 USA.
EM stoschus@fusion.gat.com
OI Reiser, Dirk/0000-0002-2667-4818; Unterberg,
Bernhard/0000-0003-0866-957X
FU German Research Foundation (DFG) [UN 65/1-1, GRK 1203.]
FX This work is supported by the German Research Foundation (DFG) under
grant no. UN 65/1-1 and GRK 1203. authors thank A. Strothe for his
enthusiastic commitment to this project.
NR 25
TC 5
Z9 5
U1 1
U2 3
PU INT ATOMIC ENERGY AGENCY
PI VIENNA
PA WAGRAMERSTRASSE 5, PO BOX 100, A-1400 VIENNA, AUSTRIA
SN 0029-5515
J9 NUCL FUSION
JI Nucl. Fusion
PD JAN
PY 2013
VL 53
IS 1
AR 012001
DI 10.1088/0029-5515/53/1/012001
PG 5
WC Physics, Fluids & Plasmas
SC Physics
GA 067LJ
UT WOS:000313295600002
ER
PT J
AU Kinoshita, N
Paul, M
Alcorta, M
Bowers, M
Collon, P
Deibel, CM
DiGiovine, B
Goriely, S
Greene, JP
Henderson, DJ
Jiang, CL
Kashiv, Y
Kay, BP
Lee, HY
Marley, ST
Nakanishi, T
Pardo, RC
Patel, N
Rehm, KE
Robertson, D
Scott, R
Schmitt, C
Tang, XD
Ugalde, C
Vondrasek, R
AF Kinoshita, N.
Paul, M.
Alcorta, M.
Bowers, M.
Collon, P.
Deibel, C. M.
DiGiovine, B.
Goriely, S.
Greene, J. P.
Henderson, D. J.
Jiang, C. L.
Kashiv, Y.
Kay, B. P.
Lee, H. Y.
Marley, S. T.
Nakanishi, T.
Pardo, R. C.
Patel, N.
Rehm, K. E.
Robertson, D.
Scott, R.
Schmitt, C.
Tang, X. D.
Ugalde, C.
Vondrasek, R.
TI New AMS method to measure the atom ratio Sm-146/Sm-147 for a half-life
determination of Sm-146
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE Accelerator mass spectrometry; Sm-146; ECR ion source; Superconducting
linear accelerator
ID ION-SOURCE
AB The extinct p-process nuclide Sm-146 (t(1/2) = 103 +/- 5 Myr) is known to have been present in the Early-Solar System and has been proposed as an astrophysical chronometer. Sm-146 is also intensely used to date meteorite and planetary differentiation processes, enhancing the importance of an accurate knowledge of the Sm-146 half-life. We are engaged in a new determination of the Sm-146 half-life in which the Sm-146/Sm-147 atom ratio is determined by accelerator mass spectrometry at the ATLAS facility of Argonne National Laboratory. In order to reduce systematic errors in the AMS determination of the Sm-146/Sm-147 ratios (in the range of 10(-7)-10(-9)), Sm-146 and Sm-147 ions were alternately counted in the same detector in the focal plane of a gas-filled magnet, respectively in continuous-wave and attenuated mode. Quantitative attenuation is obtained with the 12 MHz pulsed and ns-bunched ATLAS beam by chopping beam pulses with an RF sweeper in a ratio (digitally determined) down to 1:10(6). The experiments and preliminary results are discussed. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Kinoshita, N.] Univ Tsukuba, Res Facil, Ctr Sci & Technol, Tsukuba, Ibaraki 305, Japan.
[Paul, M.] Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel.
[Alcorta, M.; Deibel, C. M.; DiGiovine, B.; Greene, J. P.; Henderson, D. J.; Jiang, C. L.; Kay, B. P.; Lee, H. Y.; Marley, S. T.; Pardo, R. C.; Patel, N.; Rehm, K. E.; Scott, R.; Ugalde, C.; Vondrasek, R.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA.
[Bowers, M.; Collon, P.; Kashiv, Y.; Robertson, D.; Schmitt, C.; Tang, X. D.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA.
[Deibel, C. M.] Michigan State Univ, Joint Inst Nucl Astrophys, E Lansing, MI 48824 USA.
[Goriely, S.] Univ Libre Brussels, B-1050 Brussels, Belgium.
[Nakanishi, T.] Kanazawa Univ, Fac Chem, Inst Sci & Engn, Kanazawa, Ishikawa 9201192, Japan.
RP Paul, M (reprint author), Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel.
EM paul@vms.huji.ac.il
RI Kay, Benjamin/F-3291-2011; Alcorta, Martin/G-7107-2011; Tang, Xiaodong
/F-4891-2016
OI Kay, Benjamin/0000-0002-7438-0208; Alcorta, Martin/0000-0002-6217-5004;
NR 12
TC 2
Z9 2
U1 0
U2 16
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 143
EP 146
DI 10.1016/j.nimb.2012.01.013
PG 4
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300027
ER
PT J
AU Paul, M
Pardo, R
Ahmad, I
Greene, J
Henderson, D
Janssens, RVF
Jiang, CL
Rehm, KE
Scott, R
Seweryniak, D
Vondrasek, R
AF Paul, M.
Pardo, R.
Ahmad, I.
Greene, J.
Henderson, D.
Janssens, R. V. F.
Jiang, C. L.
Rehm, K. E.
Scott, R.
Seweryniak, D.
Vondrasek, R.
TI High-sensitivity detection of Pu-244 via electron-cyclotron resonance
ionization and linear acceleration
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE Accelerator mass spectrometry; Linear accelerator; Electron cyclotron
resonance ion source; Actinides
ID SOLAR-SYSTEM; ION-SOURCE; ATLAS; NUCLEI; AMS
AB The r-process nuclide Pu-244 (t(1/2) = 80.8 Myr) was extant in the Early Solar System and is presently considered as extinct. However, fresh Pu-244 produced in the Galaxy, may reach the Solar System and Earth through influx of interstellar dust or as direct ejecta from supernovae. Detection of such traces requires high sensitivity, discrimination power and efficiency. Accelerator mass spectrometry (AMS), despite low efficiency, is the method of choice. We report on the successful detection of Pu-244 by AMS, using highly-charged positive ions produced in an Electron Cyclotron Resonance (ECR) ion source and accelerated with the superconducting heavy-ion linear accelerator ATLAS at Argonne National Laboratory. Pu-244(34+,35+,36+) ions with a final energy of 0.7 MeV/u were dispersed in m/q using the Argonne Fragment Mass Analyzer (FMA) and are well discriminated from parasitic ions. A count rate of 0.7 Pu-244 counts/min was observed for a sample containing 2.7 x 10(8) Pu-244 atoms/mg. The technique described here is presently used, with improved setup and accelerator conditions, for the measurement of neutron capture cross sections in the actinide region. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Paul, M.] Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel.
[Pardo, R.; Ahmad, I.; Greene, J.; Henderson, D.; Janssens, R. V. F.; Jiang, C. L.; Rehm, K. E.; Scott, R.; Seweryniak, D.; Vondrasek, R.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA.
RP Paul, M (reprint author), Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel.
EM paul@vms.huji.ac.il
NR 13
TC 2
Z9 2
U1 0
U2 5
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 165
EP 167
DI 10.1016/j.nimb.2012.01.016
PG 3
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300031
ER
PT J
AU Pardo, RC
Kondev, FG
Kondrashev, S
Nair, C
Palchan, T
Scott, R
Seweryniak, D
Vondrasek, R
Paul, M
Collon, P
Deibel, C
Youinou, G
Salvatores, M
Palmotti, G
Berg, J
Fonnesbeck, J
Imel, G
AF Pardo, R. C.
Kondev, F. G.
Kondrashev, S.
Nair, C.
Palchan, T.
Scott, R.
Seweryniak, D.
Vondrasek, R.
Paul, M.
Collon, P.
Deibel, C.
Youinou, G.
Salvatores, M.
Palmotti, G.
Berg, J.
Fonnesbeck, J.
Imel, G.
TI Toward laser ablation Accelerator Mass Spectrometry of actinides
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE Accelerator Mass Spectrometry; Laser ablation; Actinide Mass
Spectrometry; Integral neutron capture cross-section; ECR ion source;
Superconducting linear accelerator
ID RESONANCE ION-SOURCE; SOLID MATERIAL; ATLAS; AMS
AB A project to measure neutron capture cross sections of a number of actinides in a reactor environment by Accelerator Mass Spectrometry (AMS) at the ATLAS facility of Argonne National Laboratory is underway. This project will require the precise and accurate measurement of produced actinide isotopes in many (>30) samples irradiated in the Advanced Test Reactor at Idaho National Laboratory with neutron fluxes having different energy distributions. The AMS technique at ATLAS is based on production of highly-charged positive ions in an electron cyclotron resonance (ECR) ion source followed by acceleration in the ATLAS linac and mass-to-charge (m/q) measurement at the focus of the Fragment Mass Analyzer. Laser ablation was selected as the method of feeding the actinide material into the ion source because we expect it will have higher efficiency and lower chamber contamination than either the oven or sputtering techniques, because of a much narrower angular distribution of emitted material. In addition, a new multi-sample holder/changer to allow quick change between samples and a computer-controlled routine allowing fast tuning of the accelerator for different beams, are being developed. An initial test run studying backgrounds, detector response, and accelerator scaling repeatability was conducted in December 2010. The project design, schedule, and results of the initial test run to study backgrounds are discussed. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Pardo, R. C.; Kondev, F. G.; Kondrashev, S.; Nair, C.; Palchan, T.; Scott, R.; Seweryniak, D.; Vondrasek, R.; Deibel, C.] Argonne Natl Lab, Argonne, IL 60439 USA.
[Paul, M.] Hebrew Univ Jerusalem, Racah Inst Phys, IL-91904 Jerusalem, Israel.
[Collon, P.] Univ Notre Dame, Nucl Struct Lab, Notre Dame, IN 46556 USA.
[Deibel, C.] Michigan State Univ, Joint Inst Nucl Astrophys, E Lansing, MI 48824 USA.
[Youinou, G.; Salvatores, M.; Palmotti, G.; Berg, J.; Fonnesbeck, J.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
[Imel, G.] Idaho State Univ, Pocatello, ID 83209 USA.
RP Pardo, RC (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM pardo@phy.anl.gov
NR 14
TC 3
Z9 3
U1 2
U2 12
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 281
EP 286
DI 10.1016/j.nimb.2012.01.047
PG 6
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300055
ER
PT J
AU Salazar, G
Ognibene, T
AF Salazar, Gary
Ognibene, Ted
TI Design of a secondary ionization target for direct production of a C-
beam from CO2 pulses for online AMS
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE AMS; Gas ion source; CO2 direct ionization; Gas target; COMSOL
simulation
ID ACCELERATOR MASS-SPECTROMETRY; GAS ION-SOURCE; SPUTTER SOURCE; GC-AMS;
C-14; ADSORPTION; PROGRESS; SYSTEM; MODEL
AB We designed and optimized a novel device "target" that directs a CO2 gas pulse onto a Ti surface where a Cs+ beam generates C- from the CO2. This secondary ionization target enables an accelerator mass spectrometer to ionize pulses of CO2 in the negative mode to measure C-14/C-12 isotopic ratios in real time. The design of the targets were based on computational flow dynamics, ionization mechanism and empirical optimization. As part of the ionization mechanism, the adsorption of CO2 on the Ti surface was fitted with the Jovanovic-Freundlich isotherm model using empirical and simulation data. The inferred adsorption constants were in good agreement with other works. The empirical optimization showed that amount of injected carbon and the flow speed of the helium carrier gas improve the ionization efficiency and the amount of C-12(-) produced until reaching a saturation point. Linear dynamic range between 150 and 1000 ng of C and optimum carrier gas flow speed of around 0.1 mL/min were shown. It was also shown that the ionization depends on the area of the Ti surface and Cs+ beam cross-section. A range of ionization efficiency of 1-2.5% was obtained by optimizing the described parameters. Published by Elsevier B.V.
C1 [Salazar, Gary; Ognibene, Ted] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA.
RP Salazar, G (reprint author), Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry L397, 7000 East Ave, Livermore, CA 94550 USA.
EM salazarquint1@llnl.gov
FU NCRR NIH HHS [P41 RR013461]; NIGMS NIH HHS [P41 GM103483]
NR 29
TC 2
Z9 2
U1 1
U2 7
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
EI 1872-9584
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 300
EP 306
DI 10.1016/j.nimb.2012.03.039
PG 7
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300059
PM 24860204
ER
PT J
AU Ognibene, TJ
Salazar, GA
AF Ognibene, T. J.
Salazar, G. A.
TI Installation of hybrid ion source on the 1-MV LLNL BioAMS spectrometer
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE AMS; Ion sources; CO2 gas; Graphite; Moving-wire
ID ACCELERATOR MASS-SPECTROMETRY; BIOCHEMICAL SAMPLES; MC-SNICS; AMS; GAS;
SYSTEM
AB A second ion source was recently installed onto the LLNL 1-MV AMS spectrometer, which is dedicated to the quantification of C-14 and H-3 within biochemical samples. This source is unique among the other LLNL cesium sputter ion sources in that it can ionize both gaseous and solid samples. Also, the injection beam line has been designed to directly measure C-14/C-12 isotope ratios without the need for electrostatic bouncing. Preliminary tests show that this source can ionize transient CO2 gas pulses containing less than 1 pig carbon with approximately 1.5% efficiency. We demonstrate that the measured C-14/C-12 isotope ratio is largely unaffected by small drifts in the argon stripper gas density. We also determine that a tandem accelerating voltage of 670 kV enables the highest C-14 transmission through the system. Finally, we describe a series of performance tests using solid graphite targets spanning nearly 3 orders in magnitude dynamic range and compare the results to our other ion source. (C) 2011 Elsevier B.V. All rights reserved.
C1 [Ognibene, T. J.; Salazar, G. A.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94551 USA.
RP Ognibene, TJ (reprint author), Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, 7000 East Ave, Livermore, CA 94551 USA.
EM ognibene1@llnl.gov
FU NCRR NIH HHS [P41 RR013461-14, P41 RR013461]; NIGMS NIH HHS [P41
GM103483]
NR 13
TC 6
Z9 6
U1 4
U2 13
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 311
EP 314
DI 10.1016/j.nimb.2011.11.029
PG 4
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300061
PM 23467295
ER
PT J
AU Tumey, SJ
Brown, TA
Finkel, RC
Rood, DH
AF Tumey, Scott J.
Brown, Thomas A.
Finkel, Robert C.
Rood, Dylan H.
TI The feasibility of isobaric suppression of Mg-26 via post-accelerator
foil stripping for the measurement of Al-26
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE Accelerator mass spectrometry; Al-26; Mg suppression
ID FORMULAS; IONS
AB Most accelerator mass spectrometry measurements of Al-26 utilize the Al- ion despite lower source currents compared with AlO- since the stable isobar Mg-26 does not form elemental negative ions. A gas-filled magnet allows sufficient suppression of Mg-26 thus enabling the use of the more intense (AlO-)-Al-26 ion. However, most AMS systems do not include a gas-filled magnet. We therefore explored the feasibility of suppressing Mg-26 by using a post-accelerator stripping foil. With this approach, combined with the use of alternative cathode matrices, we were able to suppress Mg-26 by a factor of 20. This suppression was insufficient to enable the use of (AlO-)-Al-26, however further refinement of our system may permit its use in the future. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Tumey, Scott J.; Brown, Thomas A.; Rood, Dylan H.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94551 USA.
[Finkel, Robert C.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
[Rood, Dylan H.] Univ Calif Santa Barbara, Earth Res Inst, Santa Barbara, CA 93196 USA.
RP Tumey, SJ (reprint author), Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, POB 808,L-397, Livermore, CA 94551 USA.
EM tumey2@llnl.gov
NR 9
TC 0
Z9 0
U1 1
U2 1
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 406
EP 409
DI 10.1016/j.nimb.2012.08.040
PG 4
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300079
ER
PT J
AU Rood, DH
Brown, TA
Finkel, RC
Guilderson, TP
AF Rood, Dylan H.
Brown, Thomas A.
Finkel, Robert C.
Guilderson, Thomas P.
TI Poisson and non-Poisson uncertainty estimations of Be-10/Be-9
measurements at LLNL-CAMS
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE Accelerator mass spectrometry; Be-10; Uncertainties
ID HOLOCENE GLACIER FLUCTUATIONS; NEW-ZEALAND; ION-SOURCE; AMS; CAMS/LLNL
AB We quantify the routine performance and uncertainties of Be-10 measurements made on the CAMS FN accelerator mass spectrometer in combination with the CAMS high-intensity cesium sputter source. Our analysis compiles data from 554 primary and secondary standard targets measured on 47 different wheels in nine different run campaigns over a 1-year interval (September 2009-September 2010). The series includes 87, 86, and 85 measurements of each of three different secondary standards and 296 measurements of our primary standard, KNSTD3110 (01-5-4). The average initial Be-9(3+) beam current is 22 +/- 3 mu A (1 standard deviation). Secondary standard targets, which are measured as unknowns in each of the wheels, have average statistical uncertainties based on counting statistics of 1.8%, 1.3%, and 0.8% (1 sigma) (September 2009-March 2010) and 1.3%, 1.0%, and 0.6% (April 2010-September 2010) for standard materials with Be-10/Be-9 = 5.35 x 10(-13), 9.72 x 10(-13), and 8.56 x 10(-12), respectively. The mean measured ratio for each of the secondary standards (normalized to the primary standard) falls within the 1.1% uncertainties of the reported values for each standard material. The weighted standard deviation around the mean of this large number of runs is 2.5%, 2.0%, and 1.2% (September 2009-March 2010) and 1.5%, 1.1%, and 1.2% (April 2010-September 2010) for each secondary standard. These data indicate an additional source of uncertainty, 0.9-1.8% (April 2010-September 2010) and 0.2-1.0% (April 2010-September 2010), above that calculated from counting statistics alone. These Be-10 AMS results demonstrate the precision and accuracy of the LLNL-CAMS system. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Rood, Dylan H.; Brown, Thomas A.; Finkel, Robert C.; Guilderson, Thomas P.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94550 USA.
[Rood, Dylan H.] Univ Calif Santa Barbara, Earth Res Inst, Santa Barbara, CA 93106 USA.
[Finkel, Robert C.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
[Guilderson, Thomas P.] Univ Calif Santa Cruz, Dept Ocean Sci, Santa Cruz, CA 95064 USA.
RP Rood, DH (reprint author), SUERC, AMS Lab, E Kilbride G75 0QF, Lanark, Scotland.
EM Dylan.Rood@glasgow.ac.uk
NR 20
TC 17
Z9 17
U1 1
U2 5
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 426
EP 429
DI 10.1016/j.nimb.2012.08.039
PG 4
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300083
ER
PT J
AU Caffee, MW
Nishiizumi, K
Sisterson, JM
Ullmann, J
Welten, KC
AF Caffee, M. W.
Nishiizumi, K.
Sisterson, J. M.
Ullmann, J.
Welten, K. C.
TI Cross section measurements at neutron energies 71 and 112 MeV and energy
integrated cross section measurements (0.1 < E-n < 750 MeV) for the
neutron induced reactions O(n,x)Be-10, Si(n,x)Be-10, and Si(n,x)Al-26
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE Neutron induced reaction; Cross sections; Cosmogenic nuclides;
Long-lived nuclides; Accelerator mass spectrometry
ID COSMOGENIC-NUCLIDE PRODUCTION; ACCELERATOR MASS-SPECTROMETRY;
PRODUCTION-RATES; AMS STANDARDS; AL-26; BE-10; SOLAR; SIMULATIONS; CL-36
AB The cross sections for the reactions O(n,x)Be-10, Si(n,x)Be-10, and Si(n,x)Al-26 were measured at neutron energies 71 and 112 MeV. The neutron cross sections for O(n,x)10Be are higher than the corresponding proton cross sections at 70-110 MeV and the neutron induced cross section for Si(n,x)Be-10 at 112 MeV is slightly higher than the corresponding proton cross section. Cross sections for the production of Al-26 from Si are similar to those from protons at low energies (<40 MeV) while at higher energies the measured neutron cross sections for Si(n,x)Al-26 are lower than the corresponding proton cross sections. Energy integrated (average) cross sections for these reactions were measured using 'white' neutron beams (0.1 < E-n < 750 MeV). The Al-26/Be-10 production rate ratio from SiO2 measured using 'white' neutrons is considerably lower than that observed in terrestrial quartz (SiO2). (C) 2012 Elsevier B.V. All rights reserved.
C1 [Caffee, M. W.] Purdue Univ, Dept Phys, W Lafayette, IN 47907 USA.
[Nishiizumi, K.; Welten, K. C.] Univ Calif Berkeley, Space Sci Lab, Berkeley, CA 94720 USA.
[Sisterson, J. M.] Massachusetts Gen Hosp, Francis H Burr Proton Therapy Ctr, Boston, MA 02114 USA.
[Ullmann, J.] Los Alamos Natl Lab, LANSCE, Los Alamos, NM 87545 USA.
RP Caffee, MW (reprint author), Purdue Univ, Dept Phys, W Lafayette, IN 47907 USA.
EM mcaffee@purdue.edu
RI Caffee, Marc/K-7025-2015
OI Caffee, Marc/0000-0002-6846-8967
NR 21
TC 5
Z9 5
U1 0
U2 8
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 479
EP 483
DI 10.1016/j.nimb.2012.07.011
PG 5
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300093
ER
PT J
AU Buchholz, BA
Fallon, SJ
Zermeno, P
Bench, G
Schichtel, BA
AF Buchholz, Bruce A.
Fallon, Stewart J.
Zermeno, Paula
Bench, Graham
Schichtel, Bret A.
TI Anomalous elevated radiocarbon measurements of PM2.5
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE PM2.5; Elevated C-14; Source apportionment; Particulate matter
ID PARTICULATE MATTER; AMBIENT AEROSOL; CARBON; C-14; HYDROCARBONS; FOREST;
FOSSIL
AB Two-component models are often used to determine the contributions made by fossil fuel and natural sources of carbon in airborne particulate matter (PM). The models reduce thousands of actual sources to two end members based on isotopic signature. Combustion of fossil fuels produces PM free of carbon-14 (C-14). Wood or charcoal smoke, restaurant fryer emissions, and natural emissions from plants produce PM with the contemporary concentration of C-14 approximately 1.2 x 10(-12) C-14/C. Such data can be used to estimate the relative contributions of fossil fuels and biogenic aerosols to the total aerosol loading and radiocarbon analysis is becoming a popular source apportionment method. Emissions from incinerators combusting medical or biological wastes containing tracer C-14 can skew the C-14/C ratio of PM, however, so critical analysis of sampling sites for possible sources of elevated PM needs to be completed prior to embarking on sampling campaigns. Results are presented for two ambient monitoring sites in different areas of the United States where C-14 contamination is apparent. Our experience suggests that such contamination is uncommon but is also not rare (similar to 10%) for PM sampling sites. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Buchholz, Bruce A.; Fallon, Stewart J.; Zermeno, Paula; Bench, Graham] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94551 USA.
[Fallon, Stewart J.] Australian Natl Univ, Res Sch Earth Sci, Radiocarbon Dating Lab, Canberra, ACT 0200, Australia.
[Schichtel, Bret A.] Colorado State Univ, Cooperat Inst Res Atmosphere, Ft Collins, CO 80523 USA.
RP Buchholz, BA (reprint author), Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Mail Stop L-397,POB 808, Livermore, CA 94551 USA.
EM buchholz2@llnl.gov
RI Fallon, Stewart/G-6645-2011; Buchholz, Bruce/G-1356-2011
OI Fallon, Stewart/0000-0002-8064-5903;
NR 26
TC 6
Z9 6
U1 1
U2 24
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 631
EP 635
DI 10.1016/j.nimb.2012.05.021
PG 5
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300122
ER
PT J
AU Kristo, MJ
Tumey, SJ
AF Kristo, Michael J.
Tumey, Scott J.
TI The state of nuclear forensics
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE Nuclear forensics; Accelerator mass spectrometry; Nuclear Smuggling
International Technical Working Group; Uranium ore concentrate
attribution
ID ACCELERATOR MASS-SPECTROMETRY; URANIUM; CA-41
AB Nuclear terrorism has been identified as one of the most serious security threats facing the world today. Many countries, including the United States, have incorporated nuclear forensic analysis as a component of their strategy to prevent nuclear terrorism. Nuclear forensics involves the laboratory analysis of seized illicit nuclear materials or debris from a nuclear detonation to identify the origins of the material or weapon. Over the years, a number of forensic signatures have been developed to improve the confidence with which forensic analysts can draw conclusions. These signatures are validated and new signatures are discovered through research and development programs and in round-robin exercises among nuclear forensic laboratories. The recent Nuclear Smuggling International Technical Working Group Third Round Robin Exercise and an on-going program focused on attribution of uranium ore concentrate provide prime examples of the current state of nuclear forensics. These case studies will be examined and the opportunities for accelerator mass spectrometry to play a role in nuclear forensics will be discussed. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Kristo, Michael J.] Lawrence Livermore Natl Lab, Div Chem Sci, Livermore, CA 94551 USA.
[Tumey, Scott J.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94551 USA.
RP Tumey, SJ (reprint author), Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, POB 808,L-397, Livermore, CA 94551 USA.
EM tumey2@llnl.gov
NR 26
TC 28
Z9 28
U1 4
U2 55
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 656
EP 661
DI 10.1016/j.nimb.2012.07.047
PG 6
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300127
ER
PT J
AU Falso, MJS
Buchholz, BA
AF Falso, Miranda J. Sarachine
Buchholz, Bruce A.
TI Bomb pulse biology
SO NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM
INTERACTIONS WITH MATERIALS AND ATOMS
LA English
DT Article; Proceedings Paper
CT 12th International Conference on Accelerator Mass Spectrometry (AMS)
CY MAR 20-25, 2011
CL GNS Sci, Wellington, NEW ZEALAND
SP GNS Sci, Natl Isotope Ctr, Australian Nucl Sci & Technol Org, High Voltage Engn, Natl Electrostat Corp
HO GNS Sci
DE Bomb pulse; 14C; Cell biology; Cell turnover
ID AGE CALIBRATION; CELL TURNOVER; BONE-COLLAGEN; AMINO-ACIDS; STEM-CELLS;
RADIOCARBON; C-14; HUMANS; CONTAMINATION; POPULATION
AB The past decade has seen an explosion in use of the C-14 bomb pulse to do fundamental cell biology. Studies in the 1960s used decay counting to measure tissue turnover when the atmospheric C-14/C concentration was changing rapidly. Today bulk tissue measurements are of marginal interest since most of the carbon in the tissue resides in proteins, lipids and carbohydrates that turn over rapidly. Specific cell types with specialized functions are the focus of cell turnover investigations. Tissue samples need to be fresh or frozen. Fixed or preserved samples contain petroleum-derived carbon that has not been successfully removed. Cell or nuclear surface markers are used to sort specific cell types, typically by fluorescence-activated cell sorting (FACS). Specific biomolecules need to be isolated with high purity and accelerator mass spectrometry (AMS) measurements must accommodate samples that generally contain less than 40 mu g of carbon. Furthermore, all separations must not add carbon to the sample. Independent means such as UV absorbance must be used to confirm molecule purity. Approaches for separating specific proteins and DNA and combating contamination of undesired molecules are described. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Falso, Miranda J. Sarachine; Buchholz, Bruce A.] Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Livermore, CA 94551 USA.
RP Buchholz, BA (reprint author), Lawrence Livermore Natl Lab, Ctr Accelerator Mass Spectrometry, Mail Stop L-397,POB 808, Livermore, CA 94551 USA.
EM buchholz2@llnl.gov
RI Buchholz, Bruce/G-1356-2011
NR 43
TC 6
Z9 6
U1 4
U2 20
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0168-583X
J9 NUCL INSTRUM METH B
JI Nucl. Instrum. Methods Phys. Res. Sect. B-Beam Interact. Mater. Atoms
PD JAN
PY 2013
VL 294
BP 666
EP 670
DI 10.1016/j.nimb.2012.08.045
PG 5
WC Instruments & Instrumentation; Nuclear Science & Technology; Physics,
Atomic, Molecular & Chemical; Physics, Nuclear
SC Instruments & Instrumentation; Nuclear Science & Technology; Physics
GA 066QC
UT WOS:000313234300129
ER
PT J
AU Geier, M
Shaddix, CR
Holzleithner, F
AF Geier, M.
Shaddix, C. R.
Holzleithner, F.
TI A mechanistic char oxidation model consistent with observed CO2/CO
production ratios
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Char oxidation; CO2/CO production ratio; Pressure effects; Intrinsic
reaction kinetics
ID CARBON-OXYGEN REACTION; SURFACE OXIDES; COMBUSTION; BEHAVIOR
AB Reliable prediction of char conversion, heat release, and particle temperature during heterogeneous char oxidation relies upon quantitative calculation of the CO2/CO production ratio. This ratio depends strongly on the surface temperature, but also on the local partial pressure of oxygen and thus becomes more important in simulations of oxy-fuel or pressurized combustion systems. Existing semi-empirical intrinsic kinetic models of char combustion have been calibrated against the temperature-dependence of the CO2/CO production ratio, but have neglected the effect of the local oxygen concentration. In this study we employ steady-state analysis to demonstrate the limitations of the existing 3-step semi-global kinetics models and to show the necessity of using a 5-step model to adequately capture the temperature-and oxygen-dependence of the CO2/CO production ratio. A suitable 5-step heterogeneous reaction mechanism is developed and its rate parameters fit to match CO2/CO production data, global reaction orders, and activation energies reported in the literature. The model predictions are interrogated for a broad range of conditions characteristic of pressurized, oxy-fuel, and conventional high-temperature char combustion, for which essentially no experimental information on the CO2/CO production ratio is available. The results suggest that the CO2/CO production ratio may be considerably lower than that estimated with existing power-law correlations for oxygen partial pressures less than 10 kPa and surface temperatures higher than 1600 K. To assist with implementation of the mechanistic CO2/CO production ratio results, an analytical procedure for calculating the CO2/CO production ratio is presented. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Geier, M.; Shaddix, C. R.] Sandia Natl Labs, Livermore, CA 94551 USA.
[Holzleithner, F.] Vienna Univ Technol, A-1060 Vienna, Austria.
RP Shaddix, CR (reprint author), Sandia Natl Labs, Livermore, CA 94551 USA.
EM mgeier@sandia.gov; crshadd@sandia.gov; franz.holzleith-ner@tuwien.ac.at
FU U.S. Department of Energy through the National Energy Technology
Laboratory's Power Systems Advanced Research Program; United States
Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX This research was sponsored by the U.S. Department of Energy through the
National Energy Technology Laboratory's Power Systems Advanced Research
Program, managed by Dr. Robert Romanosky. Sandia is a multiprogram
laboratory operated by Sandia Corporation, a Lockheed Martin Company,
for the United States Department of Energy's National Nuclear Security
Administration under Contract DE-AC04-94AL85000.
NR 26
TC 14
Z9 15
U1 2
U2 39
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 2411
EP 2418
DI 10.1016/j.proci.2012.07.009
PN 2
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065ES
UT WOS:000313131800060
ER
PT J
AU Sjoberg, M
Reuss, DL
AF Sjoeberg, Magnus
Reuss, David L.
TI High-speed imaging of spray-guided DISI engine combustion with near-TDC
injection of E85 for ultra-low NO and soot
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE E85; Stratified charge; Spark ignition; Low NOx
AB Using E85 fuel, this work demonstrates the use of near-TDC injection and highly turbulent combustion to achieve ultra-low emissions of NO and soot from a DISI engine with a spray-guided, stratified-charge combustion system. Despite the low NO emissions, both combustion efficiency and stability remain relatively high. One striking aspect of engine operation with near-TDC injection is the need to initiate the spark prior to fuel injection. Using E85 fuel, such early spark timing leads to stable ignition. For gasoline, however, such early spark timing leads to misfire under the conditions studied, thereby preventing the use of near-TDC fuel injection to achieve low exhaust emissions of NO.
High-speed imaging shows that the early spark timing for E85 allows the spark plasma to develop prior to interacting with one of the fuel jets adjacent to the spark plug, and this contributes to misfire-free operation. The spark-spray interactions generate a very fast spread of either weak or thin flames throughout a large fraction of the piston bowl prior to the main combustion event. The short delay between the near-TDC fuel injection and the combustion event are believed to enhance the mixing rates during the combustion compared to the use of earlier injection, which may contribute to the low NO emissions. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Sjoeberg, Magnus; Reuss, David L.] Sandia Natl Labs, Livermore, CA 94551 USA.
RP Sjoberg, M (reprint author), Sandia Natl Labs, MS 9053,POB 969, Livermore, CA 94551 USA.
EM mgsjobe@sandia.gov
FU U.S. Department of Energy, Office of Vehicle Technologies; United States
Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX Financial support was provided by the U.S. Department of Energy, Office
of Vehicle Technologies. Sandia is a multiprogram laboratory operated by
the Sandia Corporation, a Lockheed Martin Company, for the United States
Department of Energy's National Nuclear Security Administration under
contract DE-AC04-94AL85000.
NR 13
TC 11
Z9 11
U1 1
U2 17
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 2933
EP 2940
DI 10.1016/j.proci.2012.05.033
PN 2
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065ES
UT WOS:000313131800120
ER
PT J
AU Yoo, CS
Luo, ZY
Lu, TF
Kim, H
Chen, JH
AF Yoo, Chun Sang
Luo, Zhaoyu
Lu, Tianfeng
Kim, Hongjip
Chen, Jacqueline H.
TI A DNS study of ignition characteristics of a lean iso-octane/air mixture
under HCCI and SACI conditions
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE DNS; HCCI; Spark-assisted compression ignition (SACI); Iso-octane/air
reduced mechanism; Thermal stratification
ID DIRECT NUMERICAL-SIMULATION; FRONT PROPAGATION; TEMPERATURE
INHOMOGENEITIES; REDUCED MECHANISM; AIR COUNTERFLOW; CONSTANT VOLUME;
HEATED COFLOW; JET FLAME; HYDROGEN; STABILIZATION
AB The effect of thermal stratification, spark-ignition, and turbulence on the ignition of a lean homogeneous iso-octane/air mixture at constant volume and high pressure is investigated by direct numerical simulations (DNS) with a new 99-species reduced kinetic mechanism developed for very lean mixtures from a detailed mechanism. Two-dimensional DNS are performed in a fixed volume with two-dimensional isotropic velocity spectrums, temperature fluctuations, and an ignition source superimposed on the initial scalar fields. The influence of variations in the initial temperature field imposed by changing the variance of temperature, the ignition-timing by changing the time at which the ignition source is superimposed, and the turbulence intensity and length scale on ignition of a lean iso-octane/air mixture is elucidated. The mean heat release rate increases more slowly and ignition delay decreases with increasing thermal stratification under homogeneous charge compression-ignition (HCCI) conditions since the present mean temperature lies far outside of the negative temperature coefficient (NTC) regime. The spark-ignition induces relatively short ignition delay under spark-assisted compression ignition (SACI) conditions while mildly spreading out the mean heat release rate. For SACI combustion, high turbulence intensity decreases the ignition delay more by increasing the turbulent flame area. Displacement speed and Damkohler number analyses reveal that the high degree of thermal stratification induces deflagration at the reaction fronts, and hence, the mean heat release rate is smoother subsequent to thermal runaway occurring at the highest temperature regions in the domain. For SACI combustion, the heat release rate occurs solely by deflagration prior to the occurrence of the maximum heat release rate and subsequently by mixed modes of deflagration and spontaneous ignition. These results suggest that thermal stratification provides smooth operation of HCCI engines and moreover, spark-ignition can precisely control the ignition timing for SACI combustion. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Yoo, Chun Sang] Ulsan Natl Inst Sci & Technol UNIST, Sch Mech & Adv Mat Engn, Ulsan 689798, South Korea.
[Luo, Zhaoyu; Lu, Tianfeng] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA.
[Kim, Hongjip] Chungnam Natl Univ, Dept Mech Engn, Taejon 305764, South Korea.
[Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Yoo, CS (reprint author), Ulsan Natl Inst Sci & Technol UNIST, Sch Mech & Adv Mat Engn, Ulsan 689798, South Korea.
EM csyoo@unist.ac.kr
RI Yoo, Chun Sang/E-5900-2010; Lu, Tianfeng/D-7455-2014
OI Yoo, Chun Sang/0000-0003-1094-4016; Lu, Tianfeng/0000-0001-7536-1976
FU Basic Science Research Program through the National Research Foundation
of Korea (NRF); Ministry of Education, Science and Technology
[2011-0008201, 2012-0001550]; Human Resources Development of the Korea
Institute of Energy Technology Evaluation and Planning (KETEP); Korea
government Ministry of Knowledge Economy [20114030200010]; Division of
Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy
Sciences; Office of Advanced Scientific Computing Research of the US
Department of Energy; Combustion Energy Frontier Research Center, an
Energy Frontier Research Center; US Department of Energy, Office of
Science, Office of Basic Energy Sciences [DE-SC0001198]; National
Science Foundation [0904771]
FX The work at Ulsan National Institute of Science and Technology was
supported by Basic Science Research Program through the National
Research Foundation of Korea (NRF) funded by the Ministry of Education,
Science and Technology (No. 2011-0008201) and the Human Resources
Development of the Korea Institute of Energy Technology Evaluation and
Planning (KETEP) grant funded by the Korea government Ministry of
Knowledge Economy (No. 20114030200010). The work at Sandia National
Laboratories (SNL) was supported by the Division of Chemical Sciences,
Geosciences, and Biosciences, Office of Basic Energy Sciences, and
Office of Advanced Scientific Computing Research of the US Department of
Energy. JHC was also supported as part of the Combustion Energy Frontier
Research Center, an Energy Frontier Research Center funded by the US
Department of Energy, Office of Science, Office of Basic Energy Sciences
under Award Number DE-SC0001198. The work at University of Connecticut
was supported by the National Science Foundation under Grant 0904771.
The work at Chungnam National University was supported by Basic Science
Research Program through the National Research Foundation of Korea (NRF)
funded by the Ministry of Education, Science and Technology (No.
2012-0001550).
NR 33
TC 32
Z9 32
U1 3
U2 51
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 2985
EP 2993
DI 10.1016/j.proci.2012.05.019
PN 2
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065ES
UT WOS:000313131800126
ER
PT J
AU Westbrook, CK
Pitz, WJ
Sarathy, SM
Mehl, M
AF Westbrook, C. K.
Pitz, W. J.
Sarathy, S. M.
Mehl, M.
TI Detailed chemical kinetic modeling of the effects of C=C double bonds on
the ignition of biodiesel fuels
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Reaction mechanisms; Ignition; Diesel engines; Biodiesel fuels
ID JET-STIRRED REACTOR; N-HEPTANE OXIDATION; METHYL OLEATE;
REACTION-MECHANISM; LOW-TEMPERATURE; SHOCK-TUBE; COMBUSTION;
HYDROCARBONS; AUTOIGNITION; ALKANES
AB A detailed chemical kinetic reaction mechanism previously developed to study combustion of soy and rapeseed oil methyl ester biodiesel fuels is used to simulate combustion of many other biodiesel fuels derived from different vegetable oils and animal fats. All of these biodiesel fuels consist of unique mixtures of the same five individual, single-component methyl esters, including methyl stearate, methyl oleate, methyl linoleate, methyl linolenate, and methyl palmitate. The stearate and palmitate molecules are saturated, while the oleate, linoleate and linolenate have one, two and three C=C double bonds, respectively. Each plant-or fat-derived biodiesel fuel that is made from the same five components has variations in combustion properties that depend on differences in the relative fractions of these five components. The present study focuses on ignition properties of these oil-and fat-derived biodiesel fuels and on their cetane numbers (CN), which measure relative ignition rates under diesel engine operating conditions. A key factor determining differences in ignition properties and CN of the many methyl ester diesel fuels is shown to be the number of C=C double bonds in the long carbon chains of each component molecule, with each C=C double bond reducing the CN value by a significant amount. Each C=C double bond provides allylic sites where H atoms are easily abstracted, but these allylic radical sites are shown to be weak bonding sites for molecular oxygen that do not support subsequent isomerization reactions that lead to low temperature reactivity and ignition. This reduced rate of low temperature reactivity is responsible for the reductions in CN due to the presence of these C=C double bonds. The amount of reduction in low temperature reactivity is roughly proportional to the number of C=C double bonds in each biodiesel fuel molecule, relative to the saturated components of biodiesel fuel. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Westbrook, C. K.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Livermore, CA 94551 USA.
RP Westbrook, CK (reprint author), Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, 7000 East Ave,POB 808, Livermore, CA 94551 USA.
EM westbrookck@earthlink.net
RI Sarathy, S. Mani/M-5639-2015; Mehl, Marco/A-8506-2009
OI Sarathy, S. Mani/0000-0002-3975-6206; Mehl, Marco/0000-0002-2227-5035
FU US Department of Energy, Office of Vehicle Technologies; Office of Basic
Energy Sciences; US Department of Energy by Lawrence Livermore National
Laboratory [DE-AC52-07NA27344]
FX The authors are grateful for valuable discussions with Dr. C. V. Naik,
Prof. A. M. Dean, and Dr. S. Klippenstein. This work was supported by
the US Department of Energy, Office of Vehicle Technologies and the
Office of Basic Energy Sciences, and the authors thank program managers
Gurpreet Singh, Kevin Stork, and Wade Sisk. This work was performed
under the auspices of the US Department of Energy by Lawrence Livermore
National Laboratory under Contract DE-AC52-07NA27344.
NR 27
TC 33
Z9 34
U1 7
U2 62
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 3049
EP 3056
DI 10.1016/j.proci.2012.05.025
PN 2
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065ES
UT WOS:000313131800133
ER
PT J
AU Lee, KO
Seong, H
Choi, SM
AF Lee, Kyeong O.
Seong, Heeje
Choi, Seung M.
TI Detailed analysis of kinetic reactions in soot oxidation by simulated
diesel exhaust emissions
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Diesel emissions; DPF; Soot oxidation; Kinetic parameters; Activation
energy
ID THERMOGRAVIMETRIC ANALYSIS; OXYGEN; PARAMETERS; DPF; NO2
AB Development of an advanced diesel particulate filter system requires efficient regeneration strategies, which, in turn, require a comprehensive understanding of soot oxidation kinetics. A goal of this study is first to define the effect of inert balance gases and heating rates used for thermogravimetric analyses on soot oxidation, with applying different analytic methodologies to the calculation of kinetic parameters. We identified an inert gas-independent activation energy value of surrogate soot to be 155 kJ/mole, evaluated at a heating rate of 1 degrees C/min, and proposed the differential method for evaluating kinetic parameters. Using the results, we conducted subsequent non-isothermal soot oxidation experiments to characterize the effects of reactant gases (NO, NO2, CO2, and O-2) in the various compositions of gas mixtures simulating diesel exhaust emissions. Notable results include the following. With no O-2 in the mixtures, NO gases rarely affected soot oxidation, while CO2 effects also appeared to be minor. In the presence of a constant NO2 concentration, the increased O-2 concentration (particularly up to 4%) significantly enhanced soot oxidation. In the case of a constant O-2 concentration, increasing the NO2 concentration promoted soot oxidation in a fairly low temperature range of 200-580 degrees C. These O-2 and NO2 effects turned out to be quite significant and temperature dependent. Overall, a higher degree of oxidation was observed with the mixture composition simulated for the higher engine load. The Arrhenius plots exhibited two distinct linear regression lines as NO2 was present in the mixture, where the low temperature linearity range was extended with increasing NO2 concentration. The activation energy quite significantly decreased from 153 to 39 kJ/mole in the low temperature range, as NO2 concentration increased from 0 to 1250 ppm. In the high temperature range, however, the activation energy changed only slightly between 153 and 159 kJ/mole, indicating negligible dependence on mixture compositions. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Lee, Kyeong O.; Seong, Heeje; Choi, Seung M.] Argonne Natl Lab, Transportat Technol R&D Ctr, Argonne, IL 60439 USA.
RP Lee, KO (reprint author), Argonne Natl Lab, Transportat Technol R&D Ctr, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM klee@anl.gov
FU Advanced Engine Combustion Program
FX This work is supported by the Advanced Engine Combustion Program
operated by the Office of Vehicle Technologies of the U.S. Department of
Energy.
NR 20
TC 9
Z9 10
U1 5
U2 43
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 3057
EP 3065
DI 10.1016/j.proci.2012.06.121
PN 2
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065ES
UT WOS:000313131800134
ER
PT J
AU Davis, DW
Therkelsen, PL
Littlejohn, D
Cheng, RK
AF Davis, D. W.
Therkelsen, P. L.
Littlejohn, D.
Cheng, R. K.
TI Effects of hydrogen on the thermo-acoustics coupling mechanisms of
low-swirl injector flames in a model gas turbine combustor
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Gas turbines; Combustion oscillations; Hydrogen; Lean premixed; Swirl
ID PREMIXED FLAMES; OSCILLATIONS; DYNAMICS
AB The effects of hydrogen on the dynamic response of self-excited oscillations in a model low-swirl injector (LSI) gas turbine combustor have been studied by high-speed imaging of flame light emissions and OH* chemiluminescence on two thermoacoustically coupled unsteady flames burning CH4 (113 kW) and a fuel blend of 0.9H2/0.1CH(4) (74 kW). The two flames have different shapes. The CH4 flame is lifted and bowl-shaped and the 0.9H2/0.1CH(4) flame is attached and M-shaped. From phase-resolved PIV, the dominant unsteady flow structures of both flames are ring vortices shed from the LSI exit rim. The vortices of the CH4 flame burn intermittently and those in the 0.9H2/0.1CH(4) flame burn consistently. Proper orthogonal decomposition analysis of OH* and calculation of Rayleigh indices show different flame structures are responsible for generating flame oscillations and acoustic coupling. CH4 flame oscillations are associated with flame folding near the standing ring vortex below the trailing edge of the lifted flame, intermittent burning of the shear layer, and irregular acoustic driving. The 0.9H2/0.1CH(4) flame has regular and stronger forcing. A key contributor to the 0.9H2/0.1CH(4) flame driving is merging of the central flat flame with the reacting rolled-up vortices, resulting in an instantaneous narrow band of localized high heat release density that is in phase with the pressure oscillation. Cyclic variations in the flow of the reactants also contribute to non-linear effects. High reactivity of H-2 generates a situation where the geometry of the attached shear layer flame and central disk-shaped flame creates a very favorable situation for exciting higher-pressure oscillations at a lower total heat release than CH4 flames. To control combustion oscillations in a fuel-flexible LSI gas turbine combustor, the mitigation of flame attachment and/or formation of the outer shear layer would be necessary. (C) 2012 United Technologies Corporation and The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Davis, D. W.] United Technol Res Ctr, E Hartford, CT 06108 USA.
[Therkelsen, P. L.; Littlejohn, D.; Cheng, R. K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Cheng, RK (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, MS 70-108B,1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM RKCheng@lbl.gov
FU Assistant Secretary for Fossil Energy, Advanced Turbines Program, of the
U. S. Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the Assistant Secretary for Fossil Energy,
Advanced Turbines Program, of the U. S. Department of Energy under
Contract No. DE-AC02-05CH11231.
NR 30
TC 9
Z9 10
U1 4
U2 27
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
EI 1873-2704
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 3135
EP 3143
DI 10.1016/j.proci.2012.05.050
PN 2
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065ES
UT WOS:000313131800143
ER
PT J
AU Gao, Y
Bohlin, A
Seeger, T
Bengtsson, PE
Kliewer, CJ
AF Gao, Yi
Bohlin, Alexis
Seeger, Thomas
Bengtsson, Per-Erik
Kliewer, Christopher J.
TI In situ determination of N-2 broadening coefficients in flames for
rotational CARS thermometry
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Time-resolved spectroscopy; Raman linewidths; CARS; Ultrafast; Soot
ID STOKES-RAMAN SCATTERING; LASER-INDUCED INCANDESCENCE; SINGLE-SHOT
THERMOMETRY; TEMPERATURE-MEASUREMENTS; Q BRANCH; SPECTROSCOPY; SOOT;
SPECTRA; MIXTURES; O-2
AB Total N-2 S-branch broadening coefficients have been measured in situ as a function of radial position in a highly sooting ethylene diffusion flame by the use of time-resolved dual-broadband picosecond pure rotational CARS (RCARS). Time-domain measurements of the J-dependent N-2 rotational coherence decays in the flame were used to determine the broadening coefficients, and these coefficients were then used in the spectral fitting routine for the determination of temperature and [O-2]/[N-2] ratio in the flame. Corrections of up to 125 K are found when compared to spectral fitting using an ECS self-broadened N-2 linewidth model. The presented technique effectively takes into account contributions to the N-2 linewidths from all collision partners without any a priori knowledge of relative species concentrations. Published by Elsevier Inc. on behalf of The Combustion Institute.
C1 [Gao, Yi; Seeger, Thomas] Univ Erlangen Nurnberg, Inst Engn Thermodynam LTT, D-91058 Erlangen, Germany.
[Gao, Yi; Seeger, Thomas] Univ Erlangen Nurnberg, Erlangen Grad Sch Adv Opt Technol, D-91058 Erlangen, Germany.
[Bohlin, Alexis; Bengtsson, Per-Erik] Lund Univ, Div Combust Phys, S-22100 Lund, Sweden.
[Seeger, Thomas] Univ Siegen, Lehrstuhl Tech Thermodynam, D-57072 Siegen, Germany.
[Kliewer, Christopher J.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Kliewer, CJ (reprint author), Sandia Natl Labs, Combust Res Facil, POB 969,MS 9055, Livermore, CA 94551 USA.
EM cjkliew@sandia.gov
RI Kliewer, Christopher/E-4070-2010; Bohlin, Alexis/L-8973-2015; Seeger,
Thomas/C-3951-2017
OI Kliewer, Christopher/0000-0002-2661-1753; Bohlin,
Alexis/0000-0003-4383-8332; Seeger, Thomas/0000-0002-9145-5910
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
Chemical Sciences; U.S. Department of Energy's National Nuclear Security
Administration [DE-AC04-94AL85000]; Swedish Energy Agency; Centre of
Combustion Science and Technology (CE-COST); Erlangen Graduate School in
Advanced Optical Technologies (SAOT) by German National Science
Foundation (DFG)
FX Primary funding provided by the U.S. Department of Energy, Office of
Basic Energy Sciences, Division of Chemical Sciences. Sandia is a
multi-program laboratory operated by Sandia Corporation, a Lockheed
Martin Company, for the U.S. Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000. AB
acknowledges the financial support of the Swedish Energy Agency and the
Centre of Combustion Science and Technology (CE-COST). YG acknowledges
the funding of the Erlangen Graduate School in Advanced Optical
Technologies (SAOT) by German National Science Foundation (DFG) in the
framework of the German excellence initiative.
NR 32
TC 7
Z9 7
U1 1
U2 21
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 3637
EP 3644
DI 10.1016/j.proci.2012.05.010
PN 2
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065ES
UT WOS:000313131800198
ER
PT J
AU Kopeliovich, BZ
Morfin, JG
Schmidt, I
AF Kopeliovich, Boris Z.
Morfin, Jorge G.
Schmidt, Ivan
TI Nuclear shadowing in electro-weak interactions
SO PROGRESS IN PARTICLE AND NUCLEAR PHYSICS
LA English
DT Review
DE Lepton; Nucleus; Shadowing
ID INELASTIC MUON SCATTERING; STRUCTURE-FUNCTION RATIOS; PARTON
DISTRIBUTION-FUNCTIONS; TOTAL CROSS-SECTIONS; R=SIGMA-L/SIGMA-T;
HIGH-ENERGY COLLISIONS; COLOR DIPOLE PICTURE; GLOBAL QCD ANALYSIS;
DRELL-YAN PROCESS; SMITH SUM-RULE
AB Shadowing is a quantum phenomenon leading to a non-additivity of electroweak cross sections on nucleons bound in a nucleus. It occurs due to destructive interference of amplitudes on different nucleons. Although the current experimental evidence for shadowing is dominated by charged-lepton-nucleus scattering, studies of neutrino-nucleus scattering have recently begun and revealed unexpected results. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Kopeliovich, Boris Z.; Schmidt, Ivan] Univ Tecn Federico Santa Maria, Dept Fis, Valparaiso, Chile.
[Kopeliovich, Boris Z.; Schmidt, Ivan] Inst Estudios Avanzados Ciencias & Ingn, Valparaiso, Chile.
[Kopeliovich, Boris Z.; Schmidt, Ivan] Ctr Cient Tecnol Valparaiso, Valparaiso, Chile.
[Morfin, Jorge G.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Morfin, JG (reprint author), Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
EM morfin@fnal.gov
RI sebastianovitsch, stepan/G-8507-2013
FU Fondecyt (Chile) [1090291, 1100287]; Alliance Program of the Helmholtz
Association [HA216/EMMI]; Fermi Research Alliance, LLC with the United
States Department of Energy [De-AC02-07CH11359]
FX This work was supported in part by Fondecyt (Chile) grants 1090291 and
1100287. The work of B.Z.K. was supported also by the Alliance Program
of the Helmholtz Association, contract HA216/EMMI "Extremes of Density
and Temperature: Cosmic Matter in the Laboratory". Fermilab is operated
by Fermi Research Alliance, LLC under Contract No. De-AC02-07CH11359
with the United States Department of Energy.
NR 239
TC 10
Z9 10
U1 0
U2 3
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0146-6410
EI 1873-2224
J9 PROG PART NUCL PHYS
JI Prog. Part. Nucl. Phys.
PD JAN
PY 2013
VL 68
BP 314
EP 372
DI 10.1016/j.ppnp.2012.09.004
PG 59
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA 059ET
UT WOS:000312687900006
ER
PT J
AU Yuan, SH
Chen, MJ
Mao, XH
Alshawabkeh, AN
AF Yuan, Songhu
Chen, Mingjie
Mao, Xuhui
Alshawabkeh, Akram N.
TI A three-electrode column for Pd-catalytic oxidation of TCE in
groundwater with automatic pH-regulation and resistance to reduced
sulfur compound foiling
SO WATER RESEARCH
LA English
DT Article
DE Pd; Electrolytic; TCE; Groundwater remediation; Reduced sulfur compounds
ID DIAMOND FILM ELECTRODES; HYDROXYL RADICALS; ELECTROCHEMICAL OXIDATION;
HYDROGEN-PEROXIDE; WATER-TREATMENT; HYDRODECHLORINATION; DECHLORINATION;
TRICHLOROETHYLENE; DEGRADATION; GENERATION
AB A hybrid electrolysis and Pd-catalytic oxidation process is evaluated for degradation of trichloroethylene (TCE) in groundwater. A three-electrode, one anode and two cathodes, column is employed to automatically develop a low pH condition in the Pd vicinity and a neutral effluent. Simulated groundwater containing up to 5 mM bicarbonate can be acidified to below pH 4 in the Pd vicinity using a total of 60 mA with 20 mA passing through the third electrode. By packing 2 g of Pd/Al2O3 pellets in the developed acidic region, the column efficiency for TCE oxidation in simulated groundwater (5.3 mg/L TCE) increases from 44 to 59 and 68% with increasing Fe(II) concentration from 0 to 5 and 10 mg/L, respectively. Different from Pd-catalytic hydrodechlorination under reducing conditions, this hybrid electrolysis and Pd-catalytic oxidation process is advantageous in controlling the fouling caused by reduced sulfur compounds (RSCs) because the in situ generated reactive oxidizing species, i.e., O-2, H2O2 and center dot OH, can oxidize RSCs to some extent. In particular, sulfite at concentrations less than 1 mM even greatly increases TCE oxidation by the production of SO4 center dot-, a strong oxidizing radical, and more center dot OH. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Yuan, Songhu] China Univ Geosci, State Key Lab Biogeol & Environm Geol, Wuhan 430074, Peoples R China.
[Yuan, Songhu; Mao, Xuhui; Alshawabkeh, Akram N.] Northeastern Univ, Dept Civil & Environm Engn, Boston, MA 02115 USA.
[Chen, Mingjie] Lawrence Livermore Natl Lab, Atmospher Earth & Energy Div, Livermore, CA 94550 USA.
RP Yuan, SH (reprint author), Northeastern Univ, Dept Civil & Environm Engn, 400 Snell Engn,360 Huntington Ave, Boston, MA 02115 USA.
EM yuansonghu622@hotmail.com; aalsha@coe.neu.edu
OI Mao, Xuhui/0000-0003-1720-255X
FU US National Institute of Environmental Health Sciences (NIEHS)
[P42ES017198]; Natural Science Foundation of China (NSFC) [41172220];
Fundamental Research Funds for the Central Universities, China
University of Geosciences (Wuhan) [CUGL110608]
FX This work was supported by the US National Institute of Environmental
Health Sciences (NIEHS, Grant No. P42ES017198), the Natural Science
Foundation of China (NSFC, No. 41172220), and the Fundamental Research
Funds for the Central Universities, China University of Geosciences
(Wuhan) (No. CUGL110608). We appreciate the assistance in ESR assay by
Prof. David Budil and Mr. Xianzhe Wang in Department of Chemistry &
Chemical Biology, Northeastern University. The content is solely the
responsibility of the authors and does not necessarily represent the
official views of the NIEHS, the National Institutes of Health or
Lawrence Livermore National Security, LLC.
NR 48
TC 23
Z9 23
U1 9
U2 75
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0043-1354
J9 WATER RES
JI Water Res.
PD JAN 1
PY 2013
VL 47
IS 1
BP 269
EP 278
DI 10.1016/j.watres.2012.10.009
PG 10
WC Engineering, Environmental; Environmental Sciences; Water Resources
SC Engineering; Environmental Sciences & Ecology; Water Resources
GA 068SK
UT WOS:000313386300028
PM 23121896
ER
PT J
AU Baker, EN
Dauter, Z
AF Baker, Edward N.
Dauter, Zbigniew
TI Celebrating biological crystallography: Acta D twenty years on
SO ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
LA English
DT Editorial Material
C1 [Baker, Edward N.] Univ Auckland, Sch Biol Sci, Auckland 1, New Zealand.
[Dauter, Zbigniew] Argonne Natl Lab, Biosci Div, Argonne, IL 60439 USA.
RP Baker, EN (reprint author), Univ Auckland, Sch Biol Sci, Private Bag 92-019, Auckland 1, New Zealand.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0907-4449
J9 ACTA CRYSTALLOGR D
JI Acta Crystallogr. Sect. D-Biol. Crystallogr.
PD JAN
PY 2013
VL 69
BP 1
EP 1
DI 10.1107/S0907444912051190
PN 1
PG 1
WC Biochemical Research Methods; Biochemistry & Molecular Biology;
Biophysics; Crystallography
SC Biochemistry & Molecular Biology; Biophysics; Crystallography
GA 061RU
UT WOS:000312866500001
ER
PT J
AU Dauter, Z
AF Dauter, Zbigniew
TI Placement of molecules in (not out of) the cell
SO ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY
LA English
DT Editorial Material
AB To uniquely describe a crystal structure, it is sufficient to specify the crystal unit cell and symmetry, and describe the unique structural motif which is repeated by the space-group symmetry throughout the whole crystal. It is somewhat arbitrary how such a unique motif can be defined and positioned with respect to the unit-cell origin. As a result of such freedom, some isomorphous structures are presented in the Protein Data Bank in different locations and appear as if they have different atomic coordinates, despite being completely equivalent structurally. This may easily confuse those users of the PDB who are less familiar with crystallographic symmetry transformations. It would therefore be beneficial for the community of PDB users to introduce standard rules for locating crystal structures of macromolecules in the unit cells of various space groups.
C1 NCI, Synchrotron Radiat Res Sect, Argonne Natl Lab, Argonne, IL 60439 USA.
RP Dauter, Z (reprint author), NCI, Synchrotron Radiat Res Sect, Argonne Natl Lab, Argonne, IL 60439 USA.
EM dauter@anl.gov
NR 5
TC 3
Z9 3
U1 0
U2 2
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0907-4449
J9 ACTA CRYSTALLOGR D
JI Acta Crystallogr. Sect. D-Biol. Crystallogr.
PD JAN
PY 2013
VL 69
BP 2
EP 4
DI 10.1107/S0907444912044794
PN 1
PG 3
WC Biochemical Research Methods; Biochemistry & Molecular Biology;
Biophysics; Crystallography
SC Biochemistry & Molecular Biology; Biophysics; Crystallography
GA 061RU
UT WOS:000312866500002
PM 23275157
ER
PT J
AU Culp, L
Caucci, L
AF Culp, Lindsay
Caucci, Lisa
TI State Adolescent Consent Laws and Implications for HIV Pre-Exposure
Prophylaxis
SO AMERICAN JOURNAL OF PREVENTIVE MEDICINE
LA English
DT Review
AB Background: Recent large clinical trials have found that pre-exposure prophylaxis (PrEP) reduced HIV infection among men who have sex with men (MSM), but efforts to provide clinical care to minors, including young MSM, may be complicated by a lack of clarity regarding parental consent requirements with respect to medical services.
Purpose: The goal of this paper was to analyze law related to a minor's ability to consent to medical care, including HIV diagnostic testing and treatment, and its implications for PrEP.
Methods: Analysis was performed in 2012 on laws current as of December 31, 2011. Public Health Law Program staff collected all statutes and regulations pertaining to an adolescent's ability to consent to HIV diagnostic testing and treatment and sexually transmitted infection (STI) diagnostic testing, treatment, and prevention.
Results: No state expressly prohibits minors' access to PrEP or other HIV prevention methods. All jurisdictions expressly allow some minors to consent to medical care for the diagnosis or treatment of STIs, but only eight jurisdictions allow consent to preventive or prophylactic services. Thirty-four states either expressly allow minors to consent to HIV services or allow consent to STI or communicable disease services and classify HIV as an STI or communicable disease. Seventeen jurisdictions allow minors to consent to STI testing and treatment, but they do not have an express HIV provision nor classify HIV as an STI or communicable disease.
Conclusions: Minors' access to PrEP without parental consent is unclear, and further analysis is needed to evaluate how state law may relate to the provision of clinical interventions for the prevention of HIV infection. (Am J Prev Med 2013;44(1S2):S119-S124) Published by Elsevier Inc. on behalf of American Journal of Preventive Medicine
C1 [Culp, Lindsay] CDC, Publ Hlth Law Program, Off Tribal Local & Territorial Support, Atlanta, GA 30341 USA.
[Caucci, Lisa] Oak Ridge Inst Sci & Educ, Atlanta, GA USA.
RP Culp, L (reprint author), CDC, Publ Hlth Law Program, Off Tribal Local & Territorial Support, 4770 Buford Highway,MS E-70, Atlanta, GA 30341 USA.
EM lculp@cdc.gov
FU CDC through the Association for Prevention Teaching and Research
(CDC-APTR) [11-NCHHSTP-01]
FX Publication of this article was supported by the CDC through the
Association for Prevention Teaching and Research (CDC-APTR) Cooperative
Agreement number 11-NCHHSTP-01.
NR 11
TC 9
Z9 9
U1 0
U2 4
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 0749-3797
J9 AM J PREV MED
JI Am. J. Prev. Med.
PD JAN
PY 2013
VL 44
IS 1
SU 2
BP S119
EP S124
DI 10.1016/j.amepre.2012.09.044
PG 6
WC Public, Environmental & Occupational Health; Medicine, General &
Internal
SC Public, Environmental & Occupational Health; General & Internal Medicine
GA 056YL
UT WOS:000312528000011
PM 23253751
ER
PT J
AU Chakoumakos, BC
Horita, J
Garlea, VO
AF Chakoumakos, Bryan C.
Horita, Juske
Garlea, Vasile O.
TI H/D isotope effects in brucite at low temperatures
SO AMERICAN MINERALOGIST
LA English
DT Article
DE Rietveld refinement; brucite; neutron diffraction; isotope effect
ID NEUTRON-DIFFRACTION; HIGH-PRESSURE; STRUCTURAL REFINEMENT; COMPRESSION
MECHANISM; THERMAL-EXPANSION; MG(OH)(2); GPA; PORTLANDITE; PHASE; WATER
AB Joint refinement of powder neutron diffraction data of hydrogenated and deuterated brucite over the temperature range of 10-295 K clearly shows significant isotope effects in the structural parameters. Mg(OH)(2) has a 0.31% larger volume than that of Mg(OD)(2) at room temperature, which is mostly due to the c-axis expansion of Mg(OH)(2) as compared to Mg(OD)(2). The isotope effect in the a-axis has the opposite, but smaller, behavior as compared to the c-axis. These differences are slightly enhanced with reduction of the cell volume upon cooling. The temperature dependence of the isotropic atomic displacement parameters (ADPs) with the single site model show that the ADP of the H atom is approximately larger than that of the D atom by the amount expected from the reduced-mass difference, but this difference is not evident with the split site model. Despite the shorter c-axis of the deuterated form, nearest-neighbor D center dot center dot center dot D distances are longer than the H center dot center dot center dot H distances, because the O-H distances are longer than the O-D distances, which necessarily places the H atoms closer together by 0.03 angstrom or more within the interlayer space. This study showcases an example of when a joint Rietveld refinement is ideally suited, by combining data for the deuterated and hydrogenated forms of brucite. The approach reduces the number of least-squares variables, and reduces the systematic errors. It can be a general method to analyze isotope effects in materials studied by neutron diffraction.
C1 [Chakoumakos, Bryan C.; Garlea, Vasile O.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
[Horita, Juske] Texas Tech Univ, Dept Geosci, Lubbock, TX 79409 USA.
RP Chakoumakos, BC (reprint author), Oak Ridge Natl Lab, Quantum Condensed Matter Div, POB 2008, Oak Ridge, TN 37831 USA.
EM chakoumakobc@ornl.gov
RI Garlea, Vasile/A-4994-2016; Chakoumakos, Bryan/A-5601-2016
OI Garlea, Vasile/0000-0002-5322-7271; Chakoumakos,
Bryan/0000-0002-7870-6543
FU Scientific User Facilities Division, Office of Basic Energy Sciences,
U.S. Department of Energy
FX Research at Oak Ridge National Laboratory's High Flux Isotope Reactor
was sponsored by the Scientific User Facilities Division, Office of
Basic Energy Sciences, U.S. Department of Energy.
NR 37
TC 5
Z9 5
U1 0
U2 30
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 0003-004X
J9 AM MINERAL
JI Am. Miner.
PD JAN
PY 2013
VL 98
IS 1
BP 1
EP 6
DI 10.2138/am.2013.4202
PG 6
WC Geochemistry & Geophysics; Mineralogy
SC Geochemistry & Geophysics; Mineralogy
GA 065KZ
UT WOS:000313148500001
ER
PT J
AU Xiong, YL
AF Xiong, Yongliang
TI A thermodynamic model for silica and aluminum in alkaline solutions with
high ionic strength at elevated temperatures up to 100 degrees C:
Applications to zeolites
SO AMERICAN MINERALOGIST
LA English
DT Article
DE Pitzer equation; solution chemistry; sodium silicates; hydrothermal
synthesis
ID HOT SODIUM-HYDROXIDE; EQUILIBRIUM-CONSTANTS; ACTIVITY-COEFFICIENTS; TANK
WASTE; SOLUBILITY; DISSOLUTION; KINETICS; ACID; CRYSTALLIZATION;
300-DEGREES-C
AB In this study, a thermodynamic model for silica and aluminum in high ionic strength solutions at elevated temperatures up to 100 degrees C is constructed. Pitzer equations are utilized for the thermodynamic model construction. This model is valid up to ionic strengths of similar to 24 molal (m) in NaOH solutions with silicate concentrations up to similar to 1.5 m. The speciation of silica (including monomers and polymers) and aluminum at elevated temperatures is taken into account. Also, the equilibrium constants for silicic acid and its polymer species (H4SiO4, H5Si2O7-, H4Si2O3-, and H5Si3O3-) at elevated temperatures up to 100 degrees C, are obtained based on theoretical calculations. Using this thermodynamic model, thermodynamic properties, including equilibrium constants, and respective reaction enthalpies are obtained for sodium silicates, zeolite A, and the amorphous form of zeolite A, based on solubility experiments at elevated temperatures. The equilibrium constants for zeolite A and amorphous precursor of zeolite A regarding the following reactions up to 100 degrees C,
NaAlSiO4 center dot 2.25H(2)O(cr) + 4H(+) = Na+ + Al3+ + H4SiO4(aq) + 2.25H(2)O(1) (1)
and
NaAlSiO4-2.25H(2)O(am) + 4H(+) = Na+ + Al3+ + H4SiO4(aq) + 2.25H(2)O(1) (2)
can be expressed as follows
log K-1 = 7963 +/- 327/T - 16.46 +/- 0.96
and
log K-2 = 12971 +/- 160/T - 30.80 +/- 0.50
where T is temperature in Kelvin.
The enthalpy of formation from elements, Gibbs free energy of formation from elements, and standard entropy derived for zeolite A and the amorphous form of zeolite A with the chemical formulas mentioned above at 25 degrees C and 1 bar are -2738 +/- 5 kJ/mol, -2541 +/- 2 kJ/mol, 373 +/- 10 J/(K.mol); and -2642 +/- 3 kJ/mol, -2527 +/- 2 kJ/mol, and 648 +/- 10 J/(K.mol), respectively. The enthalpy of formation from elements for zeolite A derived in this study based on solubility experiments in hydrothermal solutions agrees well with those obtained by calorimetric measurements and by theoretical calculations.
C1 Sandia Natl Labs, Carlsbad Programs Grp, Carlsbad, NM 88220 USA.
RP Xiong, YL (reprint author), Sandia Natl Labs, Carlsbad Programs Grp, 4100 Natl Pk Highway, Carlsbad, NM 88220 USA.
EM yxiong@sandia.gov
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX Sandia National Laboratories is a multi-program laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000. The author
thanks Bill Bourcier, Philip Neuhoff, and an anonymous reviewer for
their detailed and insightful reviews, which have significantly improved
the quality of the presentation. The journal editors, Jenny Thomson,
Keith Putirka, and the associate editor, Rick Wilkin, are thanked for
their editorial efforts.
NR 60
TC 3
Z9 3
U1 4
U2 37
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 0003-004X
J9 AM MINERAL
JI Am. Miner.
PD JAN
PY 2013
VL 98
IS 1
BP 141
EP 153
DI 10.2138/am.2013.4089
PG 13
WC Geochemistry & Geophysics; Mineralogy
SC Geochemistry & Geophysics; Mineralogy
GA 065KZ
UT WOS:000313148500014
ER
PT J
AU Jeitner, TM
Battaile, K
Cooper, AJL
AF Jeitner, Thomas M.
Battaile, Kevin
Cooper, Arthur J. L.
TI gamma-Glutamylamines and neurodegenerative diseases
SO AMINO ACIDS
LA English
DT Review
DE gamma-Glutamylamine; Transglutaminase; Neurodegeneration;
gamma-Glutamylamine cyclotransferase
ID CATALYZED CROSS-LINKING; MOUSE EPIDERMAL-CELLS; TISSUE TRANSGLUTAMINASE;
PARKINSONS-DISEASE; HUNTINGTONS-DISEASE; ALPHA-SYNUCLEIN;
SUBSTANTIA-NIGRA; ALZHEIMERS-DISEASE; POLYGLUTAMINE DOMAINS; NEURONAL
DEATH
AB Transglutaminases catalyze the formation of gamma-glutamylamines utilizing glutamyl residues and amine-bearing compounds such as lysyl residues and polyamines. These gamma-glutamylamines can be released from proteins by proteases in an intact form. The free gamma-glutamylamines can be catabolized to 5-oxo-L-proline and the free amine by gamma-glutamylamine cyclotransferase. Free gamma-glutamylamines, however, accumulate in the CSF and affected areas of Huntington Disease brain. This observation suggests transglutaminase-derived gamma-glutamylamines may play a more significant role in neurodegeneration than previously thought. The following monograph reviews the metabolism of gamma-glutamylamines and examines the possibility that these species contribute to neurodegeneration.
C1 [Jeitner, Thomas M.] Winthrop Univ Hosp, Biomed Res Core, Mineola, NY 11501 USA.
[Battaile, Kevin] Argonne Natl Lab, IMCA CAT, Adv Photon Source, Argonne, IL 60439 USA.
[Cooper, Arthur J. L.] New York Med Coll, Dept Biochem & Mol Biol, Valhalla, NY 10595 USA.
RP Jeitner, TM (reprint author), Winthrop Univ Hosp, Biomed Res Core, 222 Stn Plaza N, Mineola, NY 11501 USA.
EM tjeitner@winthrop.org; battaile@anl.gov; arthur_cooper@nymc.edu
RI Cooper, Arthur/H-5171-2016;
OI Battaile, Kevin/0000-0003-0833-3259
FU Theresa Santmann-Patnode award; Burke Program [2P01 AG14930]
FX The authors would like to acknowledge the pertinent comments of Dr. J.
Keillor with regard to the reversibility of the reactions catalyzed by
transglutaminases. Support for the writing of this review came from the
Theresa Santmann-Patnode award to TMJ and from Burke Program
Project-2P01 AG14930 to AJLC. We are indebted to Jack Folk for his
willingness to synthesize for us several of the gamma-glutamylpolyamines
mentioned in the text. Without his help our studies on the levels of
gamma-glutamylpolyamines in CSF would not have been possible. Jack was
always courteous and helpful. With his passing, the field has lost a
superb chemist and biochemist.
NR 105
TC 9
Z9 9
U1 0
U2 14
PU SPRINGER WIEN
PI WIEN
PA SACHSENPLATZ 4-6, PO BOX 89, A-1201 WIEN, AUSTRIA
SN 0939-4451
J9 AMINO ACIDS
JI Amino Acids
PD JAN
PY 2013
VL 44
IS 1
BP 129
EP 142
DI 10.1007/s00726-011-1209-3
PG 14
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 063QW
UT WOS:000313015900015
PM 22407484
ER
PT J
AU Lian, YJ
Huber, T
Hesp, KD
Bergman, RG
Ellman, JA
AF Lian, Yajing
Huber, Tatjana
Hesp, Kevin D.
Bergman, Robert G.
Ellman, Jonathan A.
TI Rhodium(III)-Catalyzed Alkenyl C-H Bond Functionalization: Convergent
Synthesis of Furans and Pyrroles
SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
LA English
DT Article
DE annulation; C-H activation; heterocycles; rhodium; synthetic methods
ID SUBSTITUTED FURANS; INTERNAL ALKYNES; POLYSUBSTITUTED FURANS; CATALYZED
ANNULATION; ACTIVATION; CLEAVAGE; ALDEHYDES; ARYL; BENZAMIDES;
DERIVATIVES
C1 [Lian, Yajing; Huber, Tatjana; Hesp, Kevin D.; Ellman, Jonathan A.] Yale Univ, Dept Chem, New Haven, CT 06520 USA.
[Bergman, Robert G.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Bergman, Robert G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Ellman, JA (reprint author), Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06520 USA.
EM jonathan.ellman@yale.edu
RI Lian, Yajing/F-9157-2011; Ellman, Jonathan/C-7732-2013
FU NIH [GM069559]; Office of Energy Research, Office of Basic Energy
Sciences, Chemical Sciences Division, U.S. Department of Energy
[DE-AC02-05CH11231]; National Sciences and Engineering Research Council
of Canada (NSERC)
FX This work was supported by the NIH Grant GM069559 (to J.A.E.). R. G. B.
acknowledges funding from The Director, Office of Energy Research,
Office of Basic Energy Sciences, Chemical Sciences Division, U.S.
Department of Energy, under Contract DE-AC02-05CH11231. K. D. H. is
grateful to the National Sciences and Engineering Research Council of
Canada (NSERC) for a postdoctoral fellowship.
NR 80
TC 95
Z9 95
U1 0
U2 125
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1433-7851
J9 ANGEW CHEM INT EDIT
JI Angew. Chem.-Int. Edit.
PY 2013
VL 52
IS 2
BP 629
EP 633
DI 10.1002/anie.201207995
PG 5
WC Chemistry, Multidisciplinary
SC Chemistry
GA 062SQ
UT WOS:000312942900022
PM 23172703
ER
PT J
AU Kamali, S
Wang, HX
Mitra, D
Ogata, H
Lubitz, W
Manor, BC
Rauchfuss, TB
Byrne, D
Bonnefoy, V
Jenney, FE
Adams, MWW
Yoda, Y
Alp, E
Zhao, JY
Cramer, SP
AF Kamali, Saeed
Wang, Hongxin
Mitra, Devrani
Ogata, Hideaki
Lubitz, Wolfgang
Manor, Brian C.
Rauchfuss, Thomas B.
Byrne, Deborah
Bonnefoy, Violaine
Jenney, Francis E., Jr.
Adams, Michael W. W.
Yoda, Yoshitaka
Alp, Ercan
Zhao, Jiyong
Cramer, Stephen P.
TI Observation of the Fe-CN and Fe-CO Vibrations in the Active Site of
[NiFe] Hydrogenase by Nuclear Resonance Vibrational Spectroscopy
SO ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
LA English
DT Article
DE FeS clusters; hydrogenases; NiFe acvite site; spectroscopic methods;
vibrational spectroscopy
ID DESULFOVIBRIO-VULGARIS MIYAZAKI; NORMAL-MODE ANALYSIS; DYNAMICS; RAMAN;
IRON; ACTIVATION; MYOGLOBIN; CLUSTER; FTIR; NRVS
C1 [Kamali, Saeed; Wang, Hongxin; Mitra, Devrani; Cramer, Stephen P.] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA.
[Wang, Hongxin; Cramer, Stephen P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[Ogata, Hideaki; Lubitz, Wolfgang] Max Planck Inst Chem Energiekonvers, D-45470 Mulheim, Germany.
[Manor, Brian C.; Rauchfuss, Thomas B.] Univ Illinois Champaign Urbana, Dept Chem, Urbana, IL 61801 USA.
[Byrne, Deborah] Aix Marseille Univ, Inst Microbiol Mediterranee, F-13009 Marseille, France.
[Bonnefoy, Violaine] CNRS, Chim Bacterienne Lab, IMM, F-13277 Marseille 20, France.
[Jenney, Francis E., Jr.] Philadelphia Coll Osteopath Med, Suwanee, GA 30024 USA.
[Adams, Michael W. W.] Univ Georgia, Dept Biochem & Mol Biol, Athens, GA 30602 USA.
[Yoda, Yoshitaka] JASRI, Sayo, Hyogo 6795198, Japan.
[Alp, Ercan; Zhao, Jiyong] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Lubitz, W (reprint author), Max Planck Inst Chem Energiekonvers, D-45470 Mulheim, Germany.
EM Wolfgang.Lubitz@cec.mpg.de; spjcramer@ucdavis.edu
RI Ogata, Hideaki/J-4975-2013
FU National Institutes of Health [GM-65440, GM-061153]; DOE Office of
Biological and Environmental Research; BMBF [03SF0355C]; EU/Energy
Network project SOLAR-H2 [212508]; Max Planck Society; DOE Office of
Basic Energy Sciences
FX This work was funded by the National Institutes of Health GM-65440
(S.P.C.) and GM-061153 (T.B.R.), the DOE Office of Biological and
Environmental Research (S.P.C.), BMBF (03SF0355C), EU/Energy Network
project SOLAR-H2 (FP7 contract 212508), and Max Planck Society (W.L. and
H.O.). A.P.S. is supported by the DOE Office of Basic Energy Sciences.
The proposal number in SPring-8 is 2010B0032-2012 A0032.
NR 40
TC 22
Z9 23
U1 1
U2 75
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1433-7851
J9 ANGEW CHEM INT EDIT
JI Angew. Chem.-Int. Edit.
PY 2013
VL 52
IS 2
BP 724
EP 728
DI 10.1002/anie.201204616
PG 5
WC Chemistry, Multidisciplinary
SC Chemistry
GA 062SQ
UT WOS:000312942900042
PM 23136119
ER
PT J
AU Beller, HR
Han, RY
Karaoz, U
Lim, H
Brodie, EL
AF Beller, Harry R.
Han, Ruyang
Karaoz, Ulas
Lim, HsiaoChien
Brodie, Eoin L.
TI Genomic and Physiological Characterization of the Chromate-Reducing,
Aquifer-Derived Firmicute Pelosinus sp Strain HCF1
SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY
LA English
DT Article
ID SP NOV.; BIOCHEMICAL-CHARACTERIZATION; PARACOCCUS-DENITRIFICANS;
SPOROTALEA-PROPIONICA; PSEUDOMONAS-PUTIDA; CHROMIUM COMPOUNDS;
METHYLMALONYL-COA; ESCHERICHIA-COLI; REDUCTASE; IRON
AB Pelosinus spp. are fermentative firmicutes that were recently reported to be prominent members of microbial communities at contaminated subsurface sites in multiple locations. Here we report metabolic characteristics and their putative genetic basis in Pelosinus sp. strain HCF1, an isolate that predominated anaerobic, Cr(VI)-reducing columns constructed with aquifer sediment. Strain HCF1 ferments lactate to propionate and acetate (the methylmalonyl-coenzyme A [CoA] pathway was identified in the genome), and its genome encodes two [NiFe]- and four [FeFe]-hydrogenases for H-2 cycling. The reduction of Cr(VI) and Fe(III) may be catalyzed by a flavoprotein with 42 to 51% sequence identity to both ChrR and FerB. This bacterium has unexpected capabilities and gene content associated with reduction of nitrogen oxides, including dissimilatory reduction of nitrate to ammonium (two copies of NrfH and NrfA were identified along with NarGHI) and a nitric oxide reductase (NorCB). In this strain, either H2 or lactate can act as a sole electron donor for nitrate, Cr(VI), and Fe(III) reduction. Transcriptional studies demonstrated differential expression of hydrogenases and nitrate and nitrite reductases. Overall, the unexpected metabolic capabilities and gene content reported here broaden our perspective on what biogeochemical and ecological roles this species might play as a prominent member of microbial communities in subsurface environments.
C1 [Beller, Harry R.; Han, Ruyang; Karaoz, Ulas; Lim, HsiaoChien; Brodie, Eoin L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Beller, HR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
EM HRBeller@lbl.gov
RI Beller, Harry/H-6973-2014; Brodie, Eoin/A-7853-2008; Karaoz,
Ulas/J-7093-2014
OI Brodie, Eoin/0000-0002-8453-8435;
FU U.S. Department of Energy, Office of Science, Office of Biological and
Environmental Research [DE-AC02-05CH11231]
FX This work was supported as part of the Subsurface Biogeochemical
Research Scientific Focus Area funded by the U.S. Department of Energy,
Office of Science, Office of Biological and Environmental Research,
under award number DE-AC02-05CH11231.
NR 47
TC 15
Z9 16
U1 0
U2 48
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 0099-2240
J9 APPL ENVIRON MICROB
JI Appl. Environ. Microbiol.
PD JAN
PY 2013
VL 79
IS 1
BP 63
EP 73
DI 10.1128/AEM.02496-12
PG 11
WC Biotechnology & Applied Microbiology; Microbiology
SC Biotechnology & Applied Microbiology; Microbiology
GA 062PK
UT WOS:000312931600008
PM 23064329
ER
PT J
AU Hunt, DE
Lin, YJ
Church, MJ
Karl, DM
Tringe, SG
Izzo, LK
Johnson, ZI
AF Hunt, Dana E.
Lin, Yajuan
Church, Matthew J.
Karl, David M.
Tringe, Susannah G.
Izzo, Lisa K.
Johnson, Zackary I.
TI Relationship between Abundance and Specific Activity of Bacterioplankton
in Open Ocean Surface Waters
SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY
LA English
DT Article
ID MICROBIAL COMMUNITY STRUCTURE; RIBOSOMAL-RNA CONTENT; PROCHLOROCOCCUS
ECOTYPES; MARINE-BACTERIA; SEQUENCE DATA; REAL-TIME; GROWTH; DIVERSITY;
GENOMICS; PACIFIC
AB Marine microbial communities are complex and dynamic, and their ecology impacts biogeochemical cycles in pelagic ecosystems. Yet, little is known about the relative activities of different microbial populations within genetically diverse communities. We used rRNA as a proxy for activity to quantify the relative specific activities (rRNA/ribosomal DNA [rDNA or rRNA genes]) of the eubacterial populations and to identify locations or clades for which there are uncouplings between specific activity and abundance. After analyzing 1.6 million sequences from 16S rDNA and rRNA (cDNA) libraries from two euphotic depths from a representative site in the Pacific Ocean, we show that although there is an overall positive relationship between the abundances (rDNAs) and activities (rRNAs) among populations of the bacterial community, for some populations these measures are uncoupled. Different ecological strategies are exemplified by the two numerically dominant clades at this site: the cyanobacterium Prochlorococcus is abundant but disproportionately more active, while the heterotrophic SAR11 is abundant but less active. Other rare populations, such as Alteromonas, have high specific activities in spite of their low abundances, suggesting intense population regulation. More detailed analyses using a complementary quantitative PCR (qPCR)-based approach of measuring relative specific activity for Prochlorococcus populations in the Pacific and Atlantic Oceans also show that specific activity, but not abundance, reflects the key drivers of light and nutrients in this system; our results also suggest substantial top-down regulation (e.g., grazing, viruses, or organismal interactions) or transport (e.g., mixing, immigration, or emigration) of these populations. Thus, we show here that abundance and specific activity can be uncoupled in open ocean systems and that describing both is critical to characterizing microbial communities and predicting marine ecosystem functioning and responses to change.
C1 [Hunt, Dana E.; Lin, Yajuan; Izzo, Lisa K.; Johnson, Zackary I.] Duke Univ, Marine Lab, Nicholas Sch Environm, Beaufort, NC 28516 USA.
[Church, Matthew J.; Karl, David M.] Univ Hawaii, Dept Oceanog, Honolulu, HI 96822 USA.
[Tringe, Susannah G.] Joint Genome Inst, Dept Energy DOE, Walnut Creek, CA USA.
RP Johnson, ZI (reprint author), Duke Univ, Marine Lab, Nicholas Sch Environm, Beaufort, NC 28516 USA.
EM zij@duke.edu
RI Hunt, Dana/A-2051-2012; Johnson, Zackary/E-4601-2011;
OI Johnson, Zackary/0000-0003-0793-8512; Hunt, Dana/0000-0002-8801-9624
FU U.S. National Science Foundation [OCE10-31064]; Gordon and Betty Moore
Foundation; Office of Science of the U.S. Department of Energy
[DE-AC02-05CH11231]
FX This work was funded in part by funds from the U.S. National Science
Foundation (number OCE10-31064 to Z.I.J.) and the Gordon and Betty Moore
Foundation (to D.M.K.). Sequencing was conducted in part by the U.S.
Department of Energy Joint Genome Institute and was supported by the
Office of Science of the U.S. Department of Energy under contract no.
DE-AC02-05CH11231.
NR 46
TC 44
Z9 44
U1 2
U2 92
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 0099-2240
J9 APPL ENVIRON MICROB
JI Appl. Environ. Microbiol.
PD JAN
PY 2013
VL 79
IS 1
BP 177
EP 184
DI 10.1128/AEM.02155-12
PG 8
WC Biotechnology & Applied Microbiology; Microbiology
SC Biotechnology & Applied Microbiology; Microbiology
GA 062PK
UT WOS:000312931600020
PM 23087033
ER
PT J
AU Carter, L
Lindsey, LA
Grim, CJ
Sathyamoorthy, V
Jarvis, KG
Gopinath, G
Lee, C
Sadowski, JA
Trach, L
Pava-Ripoll, M
McCardell, BA
Tall, BD
Hu, L
AF Carter, L.
Lindsey, L. A.
Grim, C. J.
Sathyamoorthy, V.
Jarvis, K. G.
Gopinath, G.
Lee, C.
Sadowski, J. A.
Trach, L.
Pava-Ripoll, M.
McCardell, B. A.
Tall, B. D.
Hu, L.
TI Multiplex PCR Assay Targeting a Diguanylate Cyclase-Encoding Gene, cgcA,
To Differentiate Species within the Genus Cronobacter
SO APPLIED AND ENVIRONMENTAL MICROBIOLOGY
LA English
DT Article
ID ENTEROBACTER-SAKAZAKII; SEQUENCE
AB In a comparison to the widely used Cronobacter rpoB PCR assay, a highly specific multiplexed PCR assay based on cgcA, a diguanylate cyclase gene, that identified all of the targeted six species among 305 Cronobacter isolates was designed. This assay will be a valuable tool for identifying suspected Cronobacter isolates from food-borne investigations.
C1 [Carter, L.; Lindsey, L. A.; Grim, C. J.; Sathyamoorthy, V.; Jarvis, K. G.; Gopinath, G.; Lee, C.; Sadowski, J. A.; Trach, L.; McCardell, B. A.; Tall, B. D.; Hu, L.] US FDA, CFSAN, Laurel, MD USA.
[Grim, C. J.; Hu, L.] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA.
[Pava-Ripoll, M.] US FDA, CFSAN, College Pk, MD USA.
RP Hu, L (reprint author), US FDA, CFSAN, Laurel, MD USA.
EM lan16686@yahoo.com
OI Tall, Ben/0000-0003-0399-3629
FU National Association for Equal Opportunity in Higher Education
internship program fellowship, Washington, DC; oint Institute of Food
Safety and Applied Nutrition student internship program, University of
Maryland, College Park, MD
FX L. A. Lindsey was a recipient of a 2011 National Association for Equal
Opportunity in Higher Education internship program fellowship,
Washington, DC. C. Lee, L. Trach, and J. A. Sadowski were supported by
the Joint Institute of Food Safety and Applied Nutrition student
internship program, University of Maryland, College Park, MD.
NR 19
TC 16
Z9 17
U1 0
U2 10
PU AMER SOC MICROBIOLOGY
PI WASHINGTON
PA 1752 N ST NW, WASHINGTON, DC 20036-2904 USA
SN 0099-2240
J9 APPL ENVIRON MICROB
JI Appl. Environ. Microbiol.
PD JAN
PY 2013
VL 79
IS 2
BP 734
EP 737
DI 10.1128/AEM.02898-12
PG 4
WC Biotechnology & Applied Microbiology; Microbiology
SC Biotechnology & Applied Microbiology; Microbiology
GA 062SI
UT WOS:000312941800039
PM 23144142
ER
PT J
AU Phuoc, TX
Chen, RH
AF Phuoc, Tran X.
Chen, Ruey-Hung
TI Spontaneous ignition of low-concentration nano-sized Al-water slurry
SO APPLIED ENERGY
LA English
DT Article
DE Spontaneous ignition; Al-water slurry
ID COMBUSTION; ALUMINUM; NANOFLUIDS; HYDROGEN; ENERGY
AB Spontaneous ignition of a nano-sized aluminum (Al) particles-water slurry using a hot plate was investigated. The aluminum weight fractions were 17% and 27%. The hot plate temperatures ranged from 303 to 343 K. For all experimental conditions used, ignition was observed to occur at about 321 K and it was followed by a rapid temperature increase to above the boiling temperature of the water. Although the thermal runaway condition did not occur until the slurry reached a temperature of 321 K. it was able to react at a temperature as low as 303 K and develops sufficient heat for the slurry to reach the ignition condition. The ignition kinetic data were determined showing that E/R = 28619.66 (K) and k = 1.2644 x 10(37) K/s for the slurry containing 17% aluminum and, the value of k was about 2.398 x 10m(37) K/s for those having 27% aluminum by weight. Published by Elsevier Ltd.
C1 [Phuoc, Tran X.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15261 USA.
[Chen, Ruey-Hung] Univ Cent Florida, Dept Mech Mat & Aerosp Engn, Orlando, FL 32816 USA.
RP Phuoc, TX (reprint author), US DOE, Natl Energy Technol Lab, POB 10940,MS 84-340, Pittsburgh, PA 15261 USA.
EM tran@netl.doe.gov; chenrh@mail.ucf.edu
FU agency of the United States Government
FX "This report was prepared as an account of work sponsored by an agency
of the United States Government. Neither the United States Government
nor any agency thereof, nor any of their employees, makes any warranty,
express or implied, or assumes any legal liability or responsibility for
the accuracy, completeness, or usefulness of any information, apparatus,
product, or process disclosed, or represents that its use would not
infringe privately owned rights. Reference herein to any specific
commercial product, process, or service by trade name, trademark,
manufacturer, or otherwise does not necessarily constitute or imply its
endorsement, recommendation, or favoring by the United States Government
or any agency thereof. The views and opinions of authors expressed
herein do not necessarily state or reflect those of the United States
Government or any agency thereof."
NR 15
TC 2
Z9 2
U1 1
U2 13
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0306-2619
J9 APPL ENERG
JI Appl. Energy
PD JAN
PY 2013
VL 101
SI SI
BP 567
EP 571
DI 10.1016/j.apenergy.2012.06.033
PG 5
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA 058ER
UT WOS:000312617400063
ER
PT J
AU Pratt, JW
Klebanoff, LE
Munoz-Ramos, K
Akhil, AA
Curgus, DB
Schenkman, BL
AF Pratt, Joseph W.
Klebanoff, Leonard E.
Munoz-Ramos, Karina
Akhil, Abbas A.
Curgus, Dita B.
Schenkman, Benjamin L.
TI Proton exchange membrane fuel cells for electrical power generation
on-board commercial airplanes
SO APPLIED ENERGY
LA English
DT Article
DE PEM fuel cell; More electric airplane; Heat recovery; System design;
Airplane performance
ID HYDROGEN STORAGE
AB Deployed on a commercial airplane, proton exchange membrane (PEM) fuel cells may offer emissions reductions, thermal efficiency gains, and enable locating the power near the point of use. This work seeks to understand whether on-board fuel cell systems are technically feasible, and, if so, if they could offer a performance advantage for the airplane when using today's off-the-shelf technology. We also examine the effects of the fuel cell system on airplane performance with (I) different electrical loads, (2) different locations on the airplane, and (3) expected advances in fuel cell and hydrogen storage technologies.
Through hardware analysis and thermodynamic simulation, we found that an additional fuel cell system on a commercial airplane is technically feasible using current technology. Although applied to a Boeing 787-type airplane, the method presented is applicable to other airframes as well. Recovery and on-board use of the heat and water that is generated by the fuel cell is an important method to increase the benefit of such a system. The best performance is achieved when the fuel cell is coupled to a load that utilizes the full output of the fuel cell for the entire flight. The effects of location are small and location may be better determined by other considerations such as safety and modularity.
Although the PEM fuel cell generates power more efficiently than the gas turbine generators currently used, when considering the effect of the fuel cell system on the airplane's overall performance we found that an overall performance penalty (i.e., the airplane will burn more jet fuel) would result if using current technology for the fuel cell and hydrogen storage. However, we found that with expected developments in PEM fuel cell and hydrogen storage technology, PEM fuel cell systems can provide an overall benefit to airplane performance. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Pratt, Joseph W.; Klebanoff, Leonard E.; Curgus, Dita B.] Sandia Natl Labs Calif, Livermore, CA 94551 USA.
[Munoz-Ramos, Karina; Akhil, Abbas A.; Schenkman, Benjamin L.] Sandia Natl Labs New Mexico, Albuquerque, NM 87185 USA.
RP Pratt, JW (reprint author), POB 969,MS-9409, Livermore, CA 94551 USA.
EM jwpratt@sandia.gov
FU Department of Energy (DOE) - Energy Efficiency & Renewable Energy (EERE)
- Fuel Cell Technologies (FCT) - Market Transformation group; US
Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX Special thanks to the Boeing Commercial Airplanes staff: Joe Breit, Andy
Bayliss, Trevor Laib, Farhad Nozari, and Casey Roberts for their
assistance with understanding airplane configuration, electrical
systems, and performance. This work was sponsored by Department of
Energy (DOE) - Energy Efficiency & Renewable Energy (EERE) - Fuel Cell
Technologies (FCT) - Market Transformation group - thanks to Pete Devlin
for his support.; Sandia National Laboratories is a multi-program
laboratory managed and operated by Sandia Corporation, a wholly owned
subsidiary of Lockheed Martin Corporation, for the US Department of
Energy's National Nuclear Security Administration under Contract
DE-AC04-94AL85000.
NR 39
TC 21
Z9 21
U1 4
U2 32
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0306-2619
J9 APPL ENERG
JI Appl. Energy
PD JAN
PY 2013
VL 101
SI SI
BP 776
EP 796
DI 10.1016/j.apenergy.2012.08.003
PG 21
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA 058ER
UT WOS:000312617400084
ER
PT J
AU Dunner, R
Hasselfield, M
Marriage, TA
Sievers, J
Acquaviva, V
Addison, GE
Ade, PAR
Aguirre, P
Amiri, M
Appel, JW
Barrientos, LF
Battistelli, ES
Bond, JR
Brown, B
Burger, B
Calabrese, E
Chervenak, J
Das, S
Devlin, MJ
Dicker, SR
Doriese, WB
Dunkley, J
Essinger-Hileman, T
Fisher, RP
Gralla, MB
Fowler, JW
Hajian, A
Halpern, M
Hernandez-Monteagudo, C
Hilton, GC
Hilton, M
Hincks, AD
Hlozek, R
Huffenberger, KM
Hughes, DH
Hughes, JP
Infante, L
Irwin, KD
Juin, JB
Kaul, M
Klein, J
Kosowsky, A
Lau, JM
Limon, M
Lin, YT
Louis, T
Lupton, RH
Marsden, D
Martocci, K
Mauskopf, P
Menanteau, F
Moodley, K
Moseley, H
Netterfield, CB
Niemack, MD
Nolta, MR
Page, LA
Parker, L
Partridge, B
Quintana, H
Reid, B
Sehgal, N
Sherwin, BD
Spergel, DN
Staggs, ST
Swetz, DS
Switzer, ER
Thornton, R
Trac, H
Tucker, C
Warne, R
Wilson, G
Wollack, E
Zhao, Y
AF Duenner, Rolando
Hasselfield, Matthew
Marriage, Tobias A.
Sievers, Jon
Acquaviva, Viviana
Addison, Graeme E.
Ade, Peter A. R.
Aguirre, Paula
Amiri, Mandana
Appel, John William
Felipe Barrientos, L.
Battistelli, Elia S.
Bond, J. Richard
Brown, Ben
Burger, Bryce
Calabrese, Erminia
Chervenak, Jay
Das, Sudeep
Devlin, Mark J.
Dicker, Simon R.
Doriese, W. Bertrand
Dunkley, Joanna
Essinger-Hileman, Thomas
Fisher, Ryan P.
Gralla, Megan B.
Fowler, Joseph W.
Hajian, Amir
Halpern, Mark
Hernandez-Monteagudo, Carlos
Hilton, Gene C.
Hilton, Matt
Hincks, Adam D.
Hlozek, Renee
Huffenberger, Kevin M.
Hughes, David H.
Hughes, John P.
Infante, Leopoldo
Irwin, Kent D.
Baptiste Juin, Jean
Kaul, Madhuri
Klein, Jeff
Kosowsky, Arthur
Lau, Judy M.
Limon, Michele
Lin, Yen-Ting
Louis, Thibaut
Lupton, Robert H.
Marsden, Danica
Martocci, Krista
Mauskopf, Phil
Menanteau, Felipe
Moodley, Kavilan
Moseley, Harvey
Netterfield, Calvin B.
Niemack, Michael D.
Nolta, Michael R.
Page, Lyman A.
Parker, Lucas
Partridge, Bruce
Quintana, Hernan
Reid, Beth
Sehgal, Neelima
Sherwin, Blake D.
Spergel, David N.
Staggs, Suzanne T.
Swetz, Daniel S.
Switzer, Eric R.
Thornton, Robert
Trac, Hy
Tucker, Carole
Warne, Ryan
Wilson, Grant
Wollack, Ed
Zhao, Yue
TI THE ATACAMA COSMOLOGY TELESCOPE: DATA CHARACTERIZATION AND MAPMAKING
SO ASTROPHYSICAL JOURNAL
LA English
DT Article
DE cosmic background radiation; cosmology: observations; instrumentation:
miscellaneous
ID SOUTH-POLE TELESCOPE; BACKGROUND POWER SPECTRUM; PROBE WMAP
OBSERVATIONS; 148 GHZ; GALAXY CLUSTERS; MICROWAVE; ANISOTROPY; ACT;
PARAMETERS; ARRAY
AB We present a description of the data reduction and mapmaking pipeline used for the 2008 observing season of the Atacama Cosmology Telescope (ACT). The data presented here at 148 GHz represent 12% of the 90 TB collected by ACT from 2007 to 2010. In 2008 we observed for 136 days, producing a total of 1423 hr of data (11 TB for the 148 GHz band only), with a daily average of 10.5 hr of observation. From these, 1085 hr were devoted to an 850 deg(2) stripe (11.2 hr by 9 degrees.1) centered on a declination of -52 degrees.7, while 175 hr were devoted to a 280 deg(2) stripe (4.5 hr by 4 degrees.8) centered at the celestial equator. The remaining 163 hr correspond to calibration runs. We discuss sources of statistical and systematic noise, calibration, telescope pointing, and data selection. For the 148 GHz band, out of 1260 survey hours and 1024 detectors in the array, 816 hr and 593 effective detectors remain after data selection, yielding a 38% survey efficiency. The total sensitivity in 2008, determined from the noise level between 5 Hz and 20 Hz in the time-ordered data stream (TOD), is 32 mu K root s in cosmic microwave background units. Atmospheric brightness fluctuations constitute the main contaminant in the data and dominate the detector noise covariance at low frequencies in the TOD. The maps were made by solving the least-squares problem using the Preconditioned Conjugate Gradient method, incorporating the details of the detector and noise correlations. Simulations, as well as cross-correlations with Wilkinson Microwave Anisotropy Probe sky maps on large angular scales, reveal that our maps are unbiased at multipoles l > 300. This paper accompanies the public release of the 148 GHz southern stripe maps from 2008. The techniques described here will be applied to future maps and data releases.
C1 [Duenner, Rolando; Aguirre, Paula; Felipe Barrientos, L.; Infante, Leopoldo; Baptiste Juin, Jean; Lin, Yen-Ting; Quintana, Hernan] Pontificia Univ Catolica Chile, Fac Fis, Dept Astron & Astrofis, Santiago 22, Chile.
[Hasselfield, Matthew; Amiri, Mandana; Battistelli, Elia S.; Burger, Bryce; Halpern, Mark] Univ British Columbia, Dept Phys & Astron, Vancouver, BC V6T 1Z4, Canada.
[Marriage, Tobias A.; Acquaviva, Viviana; Das, Sudeep; Dunkley, Joanna; Hajian, Amir; Hlozek, Renee; Lin, Yen-Ting; Lupton, Robert H.; Sehgal, Neelima; Spergel, David N.; Trac, Hy] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA.
[Marriage, Tobias A.; Gralla, Megan B.] Johns Hopkins Univ, Dept Phys & Astron, Baltimore, MD 21218 USA.
[Sievers, Jon; Appel, John William; Das, Sudeep; Dunkley, Joanna; Essinger-Hileman, Thomas; Fisher, Ryan P.; Fowler, Joseph W.; Hajian, Amir; Hincks, Adam D.; Lau, Judy M.; Limon, Michele; Martocci, Krista; Niemack, Michael D.; Page, Lyman A.; Parker, Lucas; Reid, Beth; Sherwin, Blake D.; Staggs, Suzanne T.; Switzer, Eric R.; Zhao, Yue] Princeton Univ, Joseph Henry Labs Phys, Princeton, NJ 08544 USA.
[Sievers, Jon; Bond, J. Richard; Hincks, Adam D.; Nolta, Michael R.; Switzer, Eric R.] Univ Toronto, Canadian Inst Theoret Astrophys, Toronto, ON M5S 3H8, Canada.
[Acquaviva, Viviana; Hughes, John P.; Menanteau, Felipe] Rutgers State Univ, Dept Phys & Astron, Piscataway, NJ 08854 USA.
[Addison, Graeme E.; Calabrese, Erminia; Dunkley, Joanna; Hlozek, Renee; Louis, Thibaut] Univ Oxford, Dept Astrophys, Oxford OX1 3RH, England.
[Ade, Peter A. R.; Mauskopf, Phil; Tucker, Carole] Cardiff Univ, Sch Phys & Astron, Cardiff CF24 3AA, S Glam, Wales.
[Battistelli, Elia S.] Univ Roma La Sapienza, Dept Phys, I-00185 Rome, Italy.
[Brown, Ben; Kosowsky, Arthur] Univ Pittsburgh, Dept Phys & Astron, Pittsburgh, PA 15260 USA.
[Chervenak, Jay; Moseley, Harvey; Wollack, Ed] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA.
[Das, Sudeep; Reid, Beth] Univ Calif Berkeley, Berkeley Ctr Cosmol Phys, LBL, Berkeley, CA 94720 USA.
[Das, Sudeep; Reid, Beth] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Devlin, Mark J.; Dicker, Simon R.; Kaul, Madhuri; Klein, Jeff; Limon, Michele; Swetz, Daniel S.; Thornton, Robert] Univ Penn, Dept Phys & Astron, Philadelphia, PA 19104 USA.
[Doriese, W. Bertrand; Fowler, Joseph W.; Hilton, Gene C.; Irwin, Kent D.; Niemack, Michael D.; Swetz, Daniel S.] NIST, Quantum Devices Grp, Boulder, CO 80305 USA.
[Hajian, Amir; Netterfield, Calvin B.] Univ Toronto, Dept Phys, Toronto, ON M5S 1A7, Canada.
[Hernandez-Monteagudo, Carlos] Max Planck Inst Astrophys, D-85741 Garching, Germany.
[Hilton, Matt; Moodley, Kavilan; Warne, Ryan] Univ KwaZulu Natal, Sch Math Sci, Astrophys & Cosmol Res Unit, ZA-4041 Durban, South Africa.
[Hilton, Matt] Univ Nottingham, Sch Phys & Astron, Ctr Astron & Particle Theory, Nottingham NG7 2RD, England.
[Huffenberger, Kevin M.] Univ Miami, Dept Phys, Coral Gables, FL 33124 USA.
[Hughes, David H.] INAOE, Puebla, Mexico.
[Limon, Michele] Columbia Univ, Columbia Astrophys Lab, New York, NY 10027 USA.
[Lin, Yen-Ting] Univ Tokyo, Inst Phys & Math Universe, Kashiwa, Chiba 2778568, Japan.
[Lin, Yen-Ting] Acad Sinica, Inst Astron & Astrophys, Taipei 115, Taiwan.
[Marsden, Danica] Univ Calif Santa Barbara, Dept Phys, Santa Barbara, CA 93106 USA.
[Martocci, Krista] Kavli Inst Cosmol Phys, Lab Astrophys & Space Res, Chicago, IL 60637 USA.
[Moodley, Kavilan] Ctr High Performance Comp, Cape Town, South Africa.
[Partridge, Bruce] Haverford Coll, Dept Phys & Astron, Haverford, PA 19041 USA.
[Thornton, Robert] W Chester Univ Penn, Dept Phys, W Chester, PA 19383 USA.
[Trac, Hy] Harvard Univ, Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA.
[Wilson, Grant] Univ Massachusetts, Dept Astron, Amherst, MA 01003 USA.
RP Dunner, R (reprint author), Pontificia Univ Catolica Chile, Fac Fis, Dept Astron & Astrofis, Casilla 306, Santiago 22, Chile.
RI Klein, Jeffrey/E-3295-2013; Spergel, David/A-4410-2011; Hilton, Matthew
James/N-5860-2013; Trac, Hy/N-8838-2014; Wollack, Edward/D-4467-2012;
OI Trac, Hy/0000-0001-6778-3861; Wollack, Edward/0000-0002-7567-4451;
Limon, Michele/0000-0002-5900-2698; Huffenberger,
Kevin/0000-0001-7109-0099; Menanteau, Felipe/0000-0002-1372-2534;
Sievers, Jonathan/0000-0001-6903-5074; Tucker,
Carole/0000-0002-1851-3918
FU U.S. National Science Foundation [AST-0408698, AST-0965625, PHY-0855887,
PHY-1214379]; Princeton University; University of Pennsylvania; Canada
Foundation for Innovation (CFI) award; Comision Nacional de
Investigacion Cientifica y Tecnologica de Chile (CONICYT); CFI under
Compute Canada; Government of Ontario; Ontario Research Fund-Research
Excellence; University of Toronto; CONICYT scholarship; MECESUP;
Fundacion Andes; Centro de Astrofisica y Tecnologias Afines CATA del
Proyecto Financiamiento Basal [PFB06]; Centro de Astrofisica FONDAP
[15010003]; U.S. Department of Energy [DE-AC3-76SF00515]; NSF [1102762];
NSF Physics Frontier Center [PHY-0114422]; Rhodes Trust; Christ Church;
[FONDECYT-11100147]; [NSF-AST-0807790]
FX This work was supported by the U.S. National Science Foundation through
awards AST-0408698 and AST-0965625 for the ACT project, and PHY-0855887
and PHY-1214379. Funding was also provided by Princeton University, the
University of Pennsylvania, and a Canada Foundation for Innovation (CFI)
award to UBC. ACT operates in the Parque Astronomico Atacama in northern
Chile under the auspices of the Comision Nacional de Investigacion
Cientifica y Tecnologica de Chile (CONICYT). Computations were performed
on the GPC supercomputer at the SciNet HPC Consortium. SciNet is funded
by the CFI under the auspices of Compute Canada, the Government of
Ontario, the Ontario Research Fund-Research Excellence; and the
University of Toronto. We specially thank Astro-Norte, Masao Uehara,
Felipe Rojas, Patricio Gallardo, Omelan Strysak, Bill Page, Katerina
Visnjic, Ben Schmidt, David Faber, and Benjamin Walter. R.D. received
additional support from a CONICYT scholarship, from MECESUP, from
Fundacion Andes, from FONDECYT-11100147, from Centro de Astrofisica y
Tecnologias Afines CATA del Proyecto Financiamiento Basal PFB06, and
from Centro de Astrofisica FONDAP 15010003. N.S. is supported by the
U.S. Department of Energy contract to SLAC no. DE-AC3-76SF00515 and by
the NSF under Award No. 1102762. E.R.S. acknowledges support by NSF
Physics Frontier Center grant PHY-0114422 to the Kavli Institute of
Cosmological Physics. A.K. has been supported by NSF-AST-0807790 for
work on ACT. R.H. acknowledges funding from the Rhodes Trust and Christ
Church. We are grateful for the assistance we received at various times
from the ALMA, APEX, ASTE, CBI/QUIET, and NANTEN2 groups.
NR 59
TC 31
Z9 31
U1 0
U2 11
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0004-637X
J9 ASTROPHYS J
JI Astrophys. J.
PD JAN 1
PY 2013
VL 762
IS 1
AR 10
DI 10.1088/0004-637X/762/1/10
PG 19
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 063NY
UT WOS:000313007900010
ER
PT J
AU Kampczyk, P
Lilly, SJ
de Ravel, L
Le Fevre, O
Bolzonella, M
Carollo, CM
Diener, C
Knobel, C
Kovac, K
Maier, C
Renzini, A
Sargent, MT
Vergani, D
Abbas, U
Bardelli, S
Bongiorno, A
Bordoloi, R
Caputi, K
Contini, T
Coppa, G
Cucciati, O
de la Torre, S
Franzetti, P
Garilli, B
Iovino, A
Kneib, JP
Koekemoer, AM
Lamareille, F
Le Borgne, JF
Le Brun, V
Leauthaud, A
Mainieri, V
Mignoli, M
Pello, R
Peng, Y
Montero, EP
Ricciardelli, E
Scodeggio, M
Silverman, JD
Tanaka, M
Tasca, L
Tresse, L
Zamorani, G
Zucca, E
Bottini, D
Cappi, A
Cassata, P
Cimatti, A
Fumana, M
Guzzo, L
Kartaltepe, J
Marinoni, C
McCracken, HJ
Memeo, P
Meneux, B
Oesch, P
Porciani, C
Pozzetti, L
Scaramella, R
AF Kampczyk, P.
Lilly, S. J.
de Ravel, L.
Le Fevre, O.
Bolzonella, M.
Carollo, C. M.
Diener, C.
Knobel, C.
Kovac, K.
Maier, C.
Renzini, A.
Sargent, M. T.
Vergani, D.
Abbas, U.
Bardelli, S.
Bongiorno, A.
Bordoloi, R.
Caputi, K.
Contini, T.
Coppa, G.
Cucciati, O.
de la Torre, S.
Franzetti, P.
Garilli, B.
Iovino, A.
Kneib, J. -P.
Koekemoer, A. M.
Lamareille, F.
Le Borgne, J. -F.
Le Brun, V.
Leauthaud, A.
Mainieri, V.
Mignoli, M.
Pello, R.
Peng, Y.
Montero, E. Perez
Ricciardelli, E.
Scodeggio, M.
Silverman, J. D.
Tanaka, M.
Tasca, L.
Tresse, L.
Zamorani, G.
Zucca, E.
Bottini, D.
Cappi, A.
Cassata, P.
Cimatti, A.
Fumana, M.
Guzzo, L.
Kartaltepe, J.
Marinoni, C.
McCracken, H. J.
Memeo, P.
Meneux, B.
Oesch, P.
Porciani, C.
Pozzetti, L.
Scaramella, R.
TI ENVIRONMENTAL EFFECTS IN THE INTERACTION AND MERGING OF GALAXIES IN
zCOSMOS
SO ASTROPHYSICAL JOURNAL
LA English
DT Article
DE galaxies: evolution; galaxies: general; galaxies: interactions;
galaxies: starburst
ID STAR-FORMATION RATES; SIMILAR-TO 1; CNOC2 REDSHIFT SURVEY; MERGER RATE
EVOLUTION; DIGITAL SKY SURVEY; COSMOS FIELD; CLOSE PAIRS; DISK GALAXIES;
MORPHOLOGICAL TRANSFORMATION; FORMATION HISTORY
AB We analyze the environments and galactic properties (morphologies and star formation histories) of a sample of 153 close kinematic pairs in the redshift range 0.2 < z < 1 identified in the zCOSMOS-bright 10 k spectroscopic sample of galaxies. Correcting for projection effects, the fraction of close kinematic pairs is three times higher in the top density quartile than in the lowest one. This translates to a three times higher merger rate because the merger timescales are shown, from mock catalogs based on the Millennium simulation, to be largely independent of environment once the same corrections for projection are applied. We then examine the morphologies and stellar populations of galaxies in the pairs, comparing them to control samples that are carefully matched in environment so as to remove as much of the well-known effects of environment on the properties of the parent population of galaxies as possible. Once the environment is properly taken into account in this way, we find that the early-late morphology mix is the same as for the parent population, but that the fraction of irregular galaxies is boosted by 50%-75%, with a disproportionate increase in the number of irregular-irregular pairs (factor of 4-8 times), due to the disturbance of disk galaxies. Future dry mergers, involving elliptical galaxies comprise less than 5% of all close kinematic pairs. In the closest pairs, there is a boost in the specific star formation rates of star-forming galaxies of a factor of 2-4, and there is also evidence for an increased incidence of post-starburst galaxies. Although significant for the galaxies involved, the "excess" star formation associated with pairs represents only about 5% of the integrated star formation activity in the parent sample. Although most pair galaxies are in dense environments, the effects of interaction appear to be largest in the lower density environments. By preferentially bringing more pairs into the sample in lower density environments, this could dilute the dependence of pair fraction on environment and may introduce other biases into the observational study of mergers, especially those based on morphological criteria.
C1 [Kampczyk, P.; Lilly, S. J.; Carollo, C. M.; Diener, C.; Knobel, C.; Kovac, K.; Maier, C.; Bordoloi, R.; Peng, Y.; Oesch, P.; Porciani, C.] ETH, Inst Astron, CH-8093 Zurich, Switzerland.
[de Ravel, L.; Le Fevre, O.; Cucciati, O.; Kneib, J. -P.; Le Brun, V.; Tresse, L.] Univ Provence, UMR CNRS 6110, Lab Astrophys Marseille, F-13376 Marseille 12, France.
[de Ravel, L.] Univ Edinburgh, Royal Observ, Inst Astron, Edinburgh EH93 HJ, Midlothian, Scotland.
[Bolzonella, M.; Vergani, D.; Bardelli, S.; Coppa, G.; Mignoli, M.; Zamorani, G.; Zucca, E.; Cappi, A.; Cimatti, A.; Pozzetti, L.] INAF Osservatorio Astron Bologna, I-40127 Bologna, Italy.
[Maier, C.] Univ Vienna, Dept Astron, A-1180 Vienna, Austria.
[Renzini, A.] INAF Osservatorio Astron Padova, I-35122 Padua, Italy.
[Sargent, M. T.] Univ Paris Diderot, Lab AIM, Irfu Serv Astrophys, CEA,DSM,CNRS,CEA Saclay, F-91191 Gif Sur Yvette, France.
[Abbas, U.; Leauthaud, A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley Lab, Berkeley, CA 94720 USA.
[Abbas, U.; Leauthaud, A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley Ctr Cosmol Phys, Berkeley, CA 94720 USA.
[Bongiorno, A.; Coppa, G.; Meneux, B.] Max Planck Inst Extraterr Phys, D-84571 Garching, Germany.
[Caputi, K.] Univ Edinburgh, Royal Observ, SUPA, Inst Astron, Edinburgh EH9 3HJ, Midlothian, Scotland.
[Contini, T.; Lamareille, F.; Le Borgne, J. -F.; Pello, R.; Montero, E. Perez] CNRS, Inst Rech Astrophys & Planetol, F-31400 Toulouse, France.
[Contini, T.; Lamareille, F.; Le Borgne, J. -F.; Pello, R.; Montero, E. Perez] Univ Toulouse, IRAP, UPS OMP, F-31400 Toulouse, France.
[Coppa, G.] Univ Bologna, Dipartmento Astron, I-40126 Bologna, Italy.
[de la Torre, S.; Iovino, A.; Guzzo, L.] INAF Osservatorio Astron Brera, Milan, Italy.
[Franzetti, P.; Garilli, B.; Tasca, L.; Bottini, D.; Fumana, M.; Memeo, P.] INAF IASF Milano, Milan, Italy.
[Koekemoer, A. M.] Space Telescope Sci Inst, Baltimore, MD 21218 USA.
[Mainieri, V.] European So Observ, D-85748 Garching, Germany.
[Montero, E. Perez; Scodeggio, M.] CSIC, Inst Astrofis Andalucia, E-18080 Granada, Spain.
[Ricciardelli, E.] Univ Padua, Dipartimento Astron, I-35122 Padua, Italy.
[Silverman, J. D.; Tanaka, M.] Univ Tokyo, IPMU, Kashiwa, Chiba 2778568, Japan.
[Cassata, P.] Univ Massachusetts, Dept Astron, Amherst, MA 01003 USA.
[Kartaltepe, J.] Natl Opt Astron Observ, Tucson, AZ 85719 USA.
[Marinoni, C.] Ctr Phys Theor, F-13288 Marseille, France.
[McCracken, H. J.] Univ Paris 06, Inst Astrophys Paris, UMR7095CNRS, F-75014 Paris, France.
[Meneux, B.] Univ Sternwarte, D-81679 Munich, Germany.
[Scaramella, R.] Osserv Astron Roma, INAF, I-00040 Monte Porzio Catone, Italy.
RP Kampczyk, P (reprint author), ETH, Inst Astron, CH-8093 Zurich, Switzerland.
EM kampczyk@phys.ethz.ch
RI Kneib, Jean-Paul/A-7919-2015; Bardelli, Sandro/O-9369-2015; Cappi,
Alberto/O-9391-2015; Zucca, Elena/O-9396-2015; Mignoli,
Marco/O-9426-2015; Bolzonella, Micol/O-9495-2015;
OI bottini, dario/0000-0001-6917-041X; Pozzetti, Lucia/0000-0001-7085-0412;
Scodeggio, Marco/0000-0002-2282-5850; Franzetti,
Paolo/0000-0002-6986-0127; Vergani, Daniela/0000-0003-0898-2216;
Scaramella, Roberto/0000-0003-2229-193X; Oesch,
Pascal/0000-0001-5851-6649; Maier, Christian/0000-0001-6405-2182;
Garilli, Bianca/0000-0001-7455-8750; Kneib,
Jean-Paul/0000-0002-4616-4989; Bardelli, Sandro/0000-0002-8900-0298;
Cappi, Alberto/0000-0002-9200-7167; Zucca, Elena/0000-0002-5845-8132;
Mignoli, Marco/0000-0002-9087-2835; Bolzonella,
Micol/0000-0003-3278-4607; Bongiorno, Angela/0000-0002-0101-6624;
Fumana, Marco/0000-0001-6787-5950; Iovino, Angela/0000-0001-6958-0304;
Zamorani, Giovanni/0000-0002-2318-301X; Perez Montero,
E/0000-0003-3985-4882; Koekemoer, Anton/0000-0002-6610-2048
FU Swiss National Science Foundation
FX The zCOSMOS survey was undertaken at the ESO VLT as Large Program 175.
A-0839. We gratefully acknowledge the work of many individuals, not
appearing as authors of this paper, whose work has enabled large surveys
such as COSMOS and zCOSMOS. We thank an anonymous referee for the useful
feedback. The Millennium Simulation databases used in this paper and the
Web application providing online access to them were constructed as part
of the activities of the German Astrophysical Virtual Observatory. This
work has been supported in part by the Swiss National Science
Foundation.
NR 97
TC 18
Z9 18
U1 0
U2 4
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0004-637X
J9 ASTROPHYS J
JI Astrophys. J.
PD JAN 1
PY 2013
VL 762
IS 1
AR 43
DI 10.1088/0004-637X/762/1/43
PG 16
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 063NY
UT WOS:000313007900043
ER
PT J
AU Perez-Gonzalez, PG
Cava, A
Barro, G
Villar, V
Cardiel, N
Ferreras, I
Rodriguez-Espinosa, JM
Alonso-Herrero, A
Balcells, M
Cenarro, J
Cepa, J
Charlot, S
Cimatti, A
Conselice, CJ
Daddi, E
Donley, J
Elbaz, D
Espino, N
Gallego, J
Gobat, R
Gonzalez-Martin, O
Guzman, R
Hernan-Caballero, A
Munoz-Tunon, C
Renzini, A
Rodriguez-Zaurin, J
Tresse, L
Trujillo, I
Zamorano, J
AF Perez-Gonzalez, Pablo G.
Cava, Antonio
Barro, Guillermo
Villar, Victor
Cardiel, Nicolas
Ferreras, Ignacio
Miguel Rodriguez-Espinosa, Jose
Alonso-Herrero, Almudena
Balcells, Marc
Cenarro, Javier
Cepa, Jordi
Charlot, Stephane
Cimatti, Andrea
Conselice, Christopher J.
Daddi, Emmanuele
Donley, Jennifer
Elbaz, David
Espino, Nestor
Gallego, Jesus
Gobat, R.
Gonzalez-Martin, Omaira
Guzman, Rafael
Hernan-Caballero, Antonio
Munoz-Tunon, Casiana
Renzini, Alvio
Rodriguez-Zaurin, Javier
Tresse, Laurence
Trujillo, Ignacio
Zamorano, Jaime
TI SHARDS: AN OPTICAL SPECTRO-PHOTOMETRIC SURVEY OF DISTANT GALAXIES
SO ASTROPHYSICAL JOURNAL
LA English
DT Article
DE galaxies: high-redshift; galaxies: photometry; galaxies: starburst;
infrared: galaxies
ID STAR-FORMING GALAXIES; SUBARU DEEP FIELD; ALPHA LUMINOSITY FUNCTION;
SIMILAR-TO 2; OLD STELLAR POPULATIONS; DUST-OBSCURED GALAXIES; FORMATION
RATE DENSITY; BARYON ACOUSTIC-OSCILLATIONS; EXTRAGALACTIC LEGACY SURVEY;
PROBE WMAP OBSERVATIONS
AB We present the Survey for High-z Absorption Red and Dead Sources (SHARDS), an ESO/GTC Large Program carried out using the OSIRIS instrument on the 10.4 m Gran Telescopio Canarias (GTC). SHARDS is an ultra-deep optical spectro-photometric survey of the GOODS-N field covering 130 arcmin(2) at wavelengths between 500 and 950 nm with 24 contiguous medium-band filters (providing a spectral resolution R similar to 50). The data reach an AB magnitude of 26.5 (at least at a 3 sigma level) with sub-arcsec seeing in all bands. SHARDS' main goal is to obtain accurate physical properties of intermediate-and high-z galaxies using well-sampled optical spectral energy distributions (SEDs) with sufficient spectral resolution to measure absorption and emission features, whose analysis will provide reliable stellar population and active galactic nucleus (AGN) parameters. Among the different populations of high-z galaxies, SHARDS' principal targets are massive quiescent galaxies at z > 1, whose existence is one of the major challenges facing current hierarchical models of galaxy formation. In this paper, we outline the observational strategy and include a detailed discussion of the special reduction and calibration procedures which should be applied to the GTC/OSIRIS data. An assessment of the SHARDS data quality is also performed. We present science demonstration results on the detection and study of emission-line galaxies (star-forming objects and AGNs) at z = 0-5. We also analyze the SEDs for a sample of 27 quiescent massive galaxies with spectroscopic redshifts in the range 1.0 < z less than or similar to 1.4. We discuss the improvements introduced by the SHARDS data set in the analysis of their star formation history and stellar properties. We discuss the systematics arising from the use of different stellar population libraries, typical in this kind of study. Averaging the results from the different libraries, we find that the UV-to-MIR SEDs of the massive quiescent galaxies at z = 1.0-1.4 are well described by an exponentially decaying star formation history with scale t = 100-200 Myr, age around 1.5-2.0 Gyr, solar or slightly sub-solar metallicity, and moderate extinction, A(V) similar to 0.5 mag. We also find that galaxies with masses above M* are typically older than lighter galaxies, as expected in a downsizing scenario of galaxy formation. This trend is, however, model dependent, i.e., it is significantly more evident in the results obtained with some stellar population synthesis libraries, and almost absent in others.
C1 [Perez-Gonzalez, Pablo G.; Cava, Antonio; Barro, Guillermo; Villar, Victor; Cardiel, Nicolas; Espino, Nestor; Gallego, Jesus; Zamorano, Jaime] Univ Complutense Madrid, Fac CC Fis, Dept Astrofis, E-28040 Madrid, Spain.
[Barro, Guillermo] Univ Calif Santa Cruz, Dept Astron & Astrophys, UCO Lick Observ, Santa Cruz, CA 95064 USA.
[Ferreras, Ignacio] Univ Coll London, Mullard Space Sci Lab, Dorking RH5 6NT, Surrey, England.
[Miguel Rodriguez-Espinosa, Jose; Balcells, Marc; Cepa, Jordi; Gonzalez-Martin, Omaira; Munoz-Tunon, Casiana; Rodriguez-Zaurin, Javier; Trujillo, Ignacio] Inst Astrofis Canarias, E-38200 Tenerife, Spain.
[Miguel Rodriguez-Espinosa, Jose; Balcells, Marc; Cepa, Jordi; Gonzalez-Martin, Omaira; Munoz-Tunon, Casiana; Rodriguez-Zaurin, Javier; Trujillo, Ignacio] Univ La Laguna, Dept Astrofis, E-38205 Tenerife, Spain.
[Alonso-Herrero, Almudena; Hernan-Caballero, Antonio] Univ Cantabria, CSIC, Inst Fis Cantabria, E-39005 Santander, Spain.
[Balcells, Marc] Isaac Newton Grp Telescopes, E-38700 Santa Cruz De La Palma, Spain.
[Cenarro, Javier] Ctr Estudios Fis Cosmos Aragon, E-44001 Teruel, Spain.
[Charlot, Stephane] Univ Paris 06, CNRS, Inst Astrophys Paris, UMR 7095, F-75014 Paris, France.
[Cimatti, Andrea] Univ Bologna, Dipartimento Astron, I-40127 Bologna, Italy.
[Conselice, Christopher J.] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England.
[Daddi, Emmanuele; Elbaz, David] CEA, Lab AIM, Irfu SAp, F-91191 Gif Sur Yvette, France.
[Donley, Jennifer] Los Alamos Natl Lab, Los Alamos, NM USA.
[Gobat, R.] Univ Paris Diderot, Irfu Serv Astrophys, Lab AIM Paris Saclay, CEA,DSM,CNRS,CEA Saclay, F-91191 Gif Sur Yvette, France.
[Guzman, Rafael] Univ Florida, Dept Astron, Bryant Space Sci Ctr 211, Gainesville, FL 32611 USA.
[Renzini, Alvio] Osserv Astron Padova, INAF, I-35122 Padua, Italy.
[Tresse, Laurence] Aix Marseille Univ, CNRS, LAM, UMR 7326, F-13388 Marseille, France.
[Perez-Gonzalez, Pablo G.] Univ Arizona, Steward Observ, Tucson, AZ 85721 USA.
RP Perez-Gonzalez, PG (reprint author), Univ Complutense Madrid, Fac CC Fis, Dept Astrofis, E-28040 Madrid, Spain.
RI Cava, Antonio/C-5274-2017; Conselice, Christopher/B-4348-2013; Daddi,
Emanuele/D-1649-2012; Zamorano, Jaime/K-7706-2014; Cardiel,
Nicolas/F-1030-2016; Perez-Gonzalez, Pablo/J-2871-2016; Alonso-Herrero,
Almudena/H-1426-2015;
OI Cava, Antonio/0000-0002-4821-1275; Ferreras,
Ignacio/0000-0003-4584-3127; Daddi, Emanuele/0000-0002-3331-9590;
Zamorano, Jaime/0000-0002-8993-5894; Cardiel,
Nicolas/0000-0002-9334-2979; Perez-Gonzalez, Pablo/0000-0003-4528-5639;
Alonso-Herrero, Almudena/0000-0001-6794-2519; Conselice,
Christopher/0000-0003-1949-7638
FU Spanish Programa Nacional de Astronomia y Astrofisica [AYA2009-07723-E,
AYA2009-10368]; Spanish MICINN/MINECO under the Consolider-Ingenio 2010
Program [CSD2006-00070]; Universidad de Cantabria through the Augusto G.
Linares Program [AYA2010-21887-C04-04]
FX We acknowledge support from the Spanish Programa Nacional de Astronomia
y Astrofisica under grants AYA2009-07723-E and AYA2009-10368. SHARDS has
been funded by the Spanish MICINN/MINECO under the Consolider-Ingenio
2010 Program grant CSD2006-00070: First Science with the GTC. O.G.-M.,
C.M.-T., J.M.R.-E., and J.R.-Z. wish to acknowledge support from grant
AYA2010-21887-C04-04. A.A.-H. and A.H.-C. acknowledge financial support
from the Universidad de Cantabria through the Augusto G. Linares
Program. This work has made use of the Rainbow Cosmological Surveys
Database, which is operated by the Universidad Complutense de Madrid
(UCM). This research has made use of the VizieR catalogue access tool,
CDS, Strasbourg, France. Based on observations made with the Gran
Telescopio Canarias (GTC), installed at the Spanish Observatorio del
Roque de los Muchachos of the Instituto de Astrofisica de Canarias, in
the island of La Palma. We thank all the GTC Staff for their support and
enthusiasm with the SHARDS project, and we especially acknowledge the
help from Antonio Cabrera and Rene Rutten. The work is also based on
observations collected at the Centro Astronomico Hispano Aleman (CAHA)
at Calar Alto, operated jointly by the Max-Planck-Institut fur
Astronomie and the Instituto de Astrofisica de Andalucia (CSIC). We
thank the referee for her/his very useful and positive comments.
NR 189
TC 20
Z9 20
U1 0
U2 9
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0004-637X
EI 1538-4357
J9 ASTROPHYS J
JI Astrophys. J.
PD JAN 1
PY 2013
VL 762
IS 1
AR 46
DI 10.1088/0004-637X/762/1/46
PG 24
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 063NY
UT WOS:000313007900046
ER
PT J
AU Pignatari, M
Hirschi, R
Wiescher, M
Gallino, R
Bennett, M
Beard, M
Fryer, C
Herwig, F
Rockefeller, G
Timmes, FX
AF Pignatari, M.
Hirschi, R.
Wiescher, M.
Gallino, R.
Bennett, M.
Beard, M.
Fryer, C.
Herwig, F.
Rockefeller, G.
Timmes, F. X.
CA NuGrid Collaboration
TI THE C-12+C-12 REACTION AND THE IMPACT ON NUCLEOSYNTHESIS IN MASSIVE
STARS
SO ASTROPHYSICAL JOURNAL
LA English
DT Article
DE stars: abundances; stars: evolution; stars: interiors
ID S-PROCESS NUCLEOSYNTHESIS; THERMONUCLEAR REACTION-RATES; NEUTRINO-DRIVEN
WINDS; GIANT BRANCH STARS; GALACTIC CHEMICAL EVOLUTION; CORE-COLLAPSE
SUPERNOVAE; WEAK INTERACTION RATES; HIGH-ENTROPY-WIND; P-PROCESS NUCLEI;
STELLAR EVOLUTION
AB Despite much effort in the past decades, the C-burning reaction rate is uncertain by several orders of magnitude, and the relative strength between the different channels C-12(C-12, alpha)Ne-20, C-12(C-12, p)Na-23, and C-12(C-12, n)Mg-23 is poorly determined. Additionally, in C-burning conditions a high C-12+C-12 rate may lead to lower central C-burning temperatures and to C-13(alpha, n)O-16 emerging as a more dominant neutron source than Ne-22(alpha, n)Mg-25, increasing significantly the s-process production. This is due to the chain C-12(p,gamma)N-13 followed by N-13(beta+)C-13, where the photodisintegration reverse channel N-13(gamma, p)C-12 is strongly decreasing with increasing temperature. Presented here is the impact of the C-12+C-12 reaction uncertainties on the s-process and on explosive p-process nucleosynthesis in massive stars, including also fast rotating massive stars at low metallicity. Using various C-12+C-12 rates, in particular an upper and lower rate limit of similar to 50,000 higher and similar to 20 lower than the standard rate at 5 x 10(8) K, five 25M(circle dot) stellar models are calculated. The enhanced s-process signature due to C-13(alpha, n)O-16 activation is considered, taking into account the impact of the uncertainty of all three C-burning reaction branches. Consequently, we show that the p-process abundances have an average production factor increased up to about a factor of eight compared with the standard case, efficiently producing the elusive Mo and Ru proton-rich isotopes. We also show that an s-process being driven by C-13(alpha, n)O-16 is a secondary process, even though the abundance of C-13 does not depend on the initial metal content. Finally, implications for the Sr-peak elements inventory in the solar system and at low metallicity are discussed.
C1 [Pignatari, M.] Univ Basel, Dept Phys, CH-4056 Basel, Switzerland.
[Hirschi, R.; Bennett, M.] Univ Keele, Astrophys Grp, EPSAM Inst, Keele ST5 5BG, Staffs, England.
[Hirschi, R.] Univ Tokyo, Inst Phys & Math Universe, Kashiwa, Chiba 2778583, Japan.
[Wiescher, M.; Beard, M.] Univ Notre Dame, Dept Phys, Notre Dame, IN 46556 USA.
[Wiescher, M.; Beard, M.; Timmes, F. X.] Joint Inst Nucl Astrophys, Notre Dame, IN 46556 USA.
[Gallino, R.] Univ Turin, I-10126 Turin, Italy.
[Fryer, C.; Rockefeller, G.] LANL, Computat Phys & Methods CCS 2, Los Alamos, NM 87545 USA.
[Herwig, F.] Univ Victoria, Dept Phys & Astron, Victoria, BC V8P 5C2, Canada.
[Timmes, F. X.] Arizona State Univ, SESE, Tempe, AZ 85287 USA.
RP Pignatari, M (reprint author), Univ Basel, Dept Phys, Klingelbergstr 82, CH-4056 Basel, Switzerland.
EM marco.pignatari@unibas.ch
OI Pignatari, Marco/0000-0002-9048-6010
FU NSF [PHY 02-16783, PHY 09-22648]; EU [MIRG-CT-2006-046520]; STFC (UK);
NSERC Discovery grant (Canada); Ambizione grant of the SNSF
(Switzerland); (Canada) Department of Physics and Astronomy at the
University of Victoria; Core project Eurogenesis
FX NuGrid acknowledges significant support from NSF grants PHY 02-16783 and
PHY 09-22648 (Joint Institute for Nuclear Astrophysics, JINA) and EU
MIRG-CT-2006-046520. The continued work on codes and in disseminating
data is made possible through funding from STFC (R.H., UK), an NSERC
Discovery grant (F.H., Canada), and an Ambizione grant of the SNSF
(M.P., Switzerland). NuGrid computations were performed at the Arizona
Advanced Computing Center (USA), the high-performance computer KHAOS at
EPSAM Institute at Keele University (UK) as well as CFI (Canada) funded
computing resources at the Department of Physics and Astronomy at the
University of Victoria and through Computing Time Resource Allocation
through the Compute Canada WestGrid consortium. M.P. also thanks the
support from Core project Eurogenesis.
NR 137
TC 37
Z9 37
U1 1
U2 16
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 JAN 1
PY 2013
VL 762
IS 1
AR 31
DI 10.1088/0004-637X/762/1/31
PG 23
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 063NY
UT WOS:000313007900031
ER
PT J
AU Martin, KR
Barua, D
Kauffman, AL
Westrate, LM
Posner, RG
Hlavacek, WS
MacKeigan, JP
AF Martin, Katie R.
Barua, Dipak
Kauffman, Audra L.
Westrate, Laura M.
Posner, Richard G.
Hlavacek, William S.
MacKeigan, Jeffrey P.
TI Computational model for autophagic vesicle dynamics in single cells
SO AUTOPHAGY
LA English
DT Article
DE computational; mathematical; autophagy; single cell; quantitative
biology; microscopy; live-cell imaging; systems biology; Gillespie's
method; LC3
ID COMPUTER-SIMULATION; SYSTEMS BIOLOGY; HUMAN CANCER; PROTEIN;
ASSOCIATION; ENDOSOMES; FUSION; ATG9; LC3; BIOGENESIS
AB Macroautophagy (autophagy) is a cellular recycling program essential for homeostasis and survival during cytotoxic stress. This process, which has an emerging role in disease etiology and treatment, is executed in four stages through the coordinated action of more than 30 proteins. An effective strategy for studying complicated cellular processes, such as autophagy, involves the construction and analysis of mathematical or computational models. When developed and refined from experimental knowledge, these models can be used to interrogate signaling pathways, formulate novel hypotheses about systems, and make predictions about cell signaling changes induced by specific interventions. Here, we present the development of a computational model describing autophagic vesicle dynamics in a mammalian system. We used time-resolved, live-cell microscopy to measure the synthesis and turnover of autophagic vesicles in single cells. The stochastically simulated model was consistent with data acquired during conditions of both basal and chemically-induced autophagy. The model was tested by genetic modulation of autophagic machinery and found to accurately predict vesicle dynamics observed experimentally. Furthermore, the model generated an unforeseen prediction about vesicle size that is consistent with both published findings and our experimental observations. Taken together, this model is accurate and useful and can serve as the foundation for future efforts aimed at quantitative characterization of autophagy.
C1 [Martin, Katie R.; Kauffman, Audra L.; Westrate, Laura M.; MacKeigan, Jeffrey P.] Van Andel Res Inst, Lab Syst Biol, Grand Rapids, MI USA.
[Barua, Dipak; Hlavacek, William S.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA.
[Barua, Dipak; Hlavacek, William S.] Los Alamos Natl Lab, Theoret Biol & Biophys Grp, Div Theoret, Los Alamos, NM 87545 USA.
[Westrate, Laura M.] Van Andel Inst Grad Sch, Grand Rapids, MI USA.
[Posner, Richard G.; Hlavacek, William S.] Translat Genom Res Inst, Clin Translat Res Div, Scottsdale, AZ USA.
RP MacKeigan, JP (reprint author), Van Andel Res Inst, Lab Syst Biol, Grand Rapids, MI USA.
EM jeff.mackeigan@vai.org
OI Hlavacek, William/0000-0003-4383-8711
FU Department of Defense Prostate Cancer Research Program of the Office of
Congressionally Directed Medical Research Programs [PC081089]; National
Cancer Institute [R01CA138651]; NIH [GM085273]; DOE [DE-AC52-06NA25396];
Randy Pausch Scholars Program; TGen Foundation; Howard Young; globalCure
National Advisory Council
FX We thank Srabanti Chaudhury and Nikolai A. Sinitsyn for helpful
discussions. This work was supported by the Department of Defense
Prostate Cancer Research Program of the Office of Congressionally
Directed Medical Research Programs PC081089 to J.P.M. J.P.M. is also
supported by Award Number R01CA138651 from the National Cancer
Institute. This work was also supported by NIH grant GM085273 and by DOE
contract DE-AC52-06NA25396. W. S. H. was supported by the Randy Pausch
Scholars Program, which is sponsored by the TGen Foundation, Howard
Young and the globalCure National Advisory Council. The funders had no
role in study design, data collection and analysis, decision to publish
or preparation of the manuscript.
NR 62
TC 8
Z9 8
U1 1
U2 25
PU LANDES BIOSCIENCE
PI AUSTIN
PA 1806 RIO GRANDE ST, AUSTIN, TX 78702 USA
SN 1554-8627
J9 AUTOPHAGY
JI Autophagy
PD JAN
PY 2013
VL 9
IS 1
BP 74
EP 92
DI 10.4161/auto.22532
PG 19
WC Cell Biology
SC Cell Biology
GA 064LY
UT WOS:000313077900006
PM 23196898
ER
PT J
AU Perez-Pimienta, JA
Lopez-Ortega, MG
Varanasi, P
Stavila, V
Cheng, G
Singh, S
Simmons, BA
AF Perez-Pimienta, Jose A.
Lopez-Ortega, Monica G.
Varanasi, Patanjali
Stavila, Vitalie
Cheng, Gang
Singh, Seema
Simmons, Blake A.
TI Comparison of the impact of ionic liquid pretreatment on recalcitrance
of agave bagasse and switchgrass
SO BIORESOURCE TECHNOLOGY
LA English
DT Article
DE Agave bagasse; Switchgrass; Biomass pretreatment; Ionic liquid
ID ENZYMATIC DIGESTIBILITY; LIGNOCELLULOSIC BIOMASS; CELLULOSE; HYDROLYSIS;
LIGNIN; ACID; SACCHARIFICATION; DISSOLUTION; FEATURES
AB Lignocellulose represents a sustainable source of carbon for transformation into biofuels. Effective biomass to sugar conversion strategies are needed to lower processing cost without degradation of polysaccharides. Since ionic liquids (ILs) are excellent solvents for pretreatment/dissolution of biomass, IL pretreatment was carried out on agave bagasse (AGB-byproduct of tequila industry) and digestibility and sugar yield was compared with that obtained with switchgrass (SWG). The IL pretreatment was conducted using ([C2mim][OAc]) at 120 and 160 degrees C for 3 h and 15% biomass loading. While pretreatment using [C2mim][OAc] was very effective in improving the digestibility of both feedstocks, IL pretreatment at 160 degrees C resulted in higher delignification for AGB (45.5%) than for SWG (38.4%) when compared to 120 degrees C (AGB-16.6%, SWG-8.2%), formation of a highly amorphous cellulose structure and a significant enhancement of enzyme kinetics. These results highlight the potential of AGB as a biofuel feedstock that can produce high sugar yields with IL pretreatment. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Perez-Pimienta, Jose A.; Lopez-Ortega, Monica G.] Univ Autonoma Nayarit, Dept Chem Engn, Tepic, Mexico.
[Varanasi, Patanjali; Cheng, Gang; Singh, Seema; Simmons, Blake A.] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Phys Biosci Div, Emeryville, CA USA.
[Varanasi, Patanjali; Cheng, Gang; Singh, Seema; Simmons, Blake A.] Sandia Natl Labs, Biomass Sci & Convers Technol Dept, Livermore, CA USA.
[Stavila, Vitalie] Sandia Natl Labs, Energy Nanomat Dept, Livermore, CA USA.
RP Perez-Pimienta, JA (reprint author), Univ Autonoma Nayarit, Dept Chem Engn, Tepic, Mexico.
EM joseantoniopimienta@gmail.com
RI Stavila, Vitalie/B-6464-2008;
OI Stavila, Vitalie/0000-0003-0981-0432; Perez-Pimienta, Jose
A./0000-0002-1370-8716; Simmons, Blake/0000-0002-1332-1810
FU US Department of Energy, Office of Science, Office of Biological and
Environmental Research [DE-AC02-05CH11231]
FX The authors thank Novozymes for the gift of the cellulase cocktails and
the laboratory of Dr. Daniel Putnam at UC-Davis for the switchgrass used
in this work. This work was 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.
NR 30
TC 26
Z9 27
U1 2
U2 110
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0960-8524
J9 BIORESOURCE TECHNOL
JI Bioresour. Technol.
PD JAN
PY 2013
VL 127
BP 18
EP 24
DI 10.1016/j.biortech.2012.09.124
PG 7
WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy &
Fuels
SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels
GA 062NK
UT WOS:000312926400003
PM 23131619
ER
PT J
AU Wang, CW
Peng, JH
Li, H
Bi, XTT
Legros, R
Lim, CJ
Sokhansanj, S
AF Wang, Congwei
Peng, Jianghong
Li, Hui
Bi, Xiaotao T.
Legros, Robert
Lim, C. J.
Sokhansanj, Shahab
TI Oxidative torrefaction of biomass residues and densification of
torrefied sawdust to pellets
SO BIORESOURCE TECHNOLOGY
LA English
DT Article
DE Oxidative torrefaction; Fluidized bed; Sawdust; Kinetics; Pellets
ID COMBUSTION CHARACTERISTICS; LIGNOCELLULOSIC BIOMASS; THERMAL
PRETREATMENT; MOISTURE-CONTENT; WHEAT-STRAW; WOOD; PELLETIZATION;
TEMPERATURE; DURABILITY; SPRUCE
AB Oxidative torrefaction of sawdust with a carrier gas containing 3-6% O-2 was investigated in a TG and a fluidized bed reactor, with the properties of the torrefied sawdust and pellets compared with traditional torrefaction without any O-2, as well as the dry raw material. It is found that the oxidative torrefaction process produced torrefied sawdust and pellets of similar properties as normally torrefied sawdust and corresponding pellets, especially on the density, energy consumption for pelletization, higher heating value and energy yield. For moisture absorption and hardness of the torrefied pellets, the oxidative torrefaction process showed slightly poor but negligible performance. Therefore, it is feasible to use oxygen laden combustion flue gases as the carrier gas for torrefaction of biomass. Besides, torrefied sawdust can be made into dense and strong pellets of high hydrophobicity at a higher die temperature than normally used in the production of traditional control pellets. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Wang, Congwei] Chinese Acad Sci, Guangzhou Inst Energy Convers, Key Lab Renewable Energy & Gas Hydrate, Guangzhou 510640, Guangdong, Peoples R China.
[Wang, Congwei; Peng, Jianghong; Li, Hui; Bi, Xiaotao T.; Legros, Robert; Lim, C. J.; Sokhansanj, Shahab] Univ British Columbia, Dept Chem & Biol Engn, Clean Energy Res Ctr, Vancouver, BC V6T 1Z3, Canada.
[Li, Hui] Hunan Acad Forestry, Changsha 410004, Hunan, Peoples R China.
[Li, Hui] Biodiesel Engn Res Ctr Hunan Prov, Changsha 410004, Hunan, Peoples R China.
[Legros, Robert] Ecole Polytech, Dept Chem Engn, Montreal, PQ H3C 3A7, Canada.
[Sokhansanj, Shahab] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP Bi, XTT (reprint author), Univ British Columbia, Dept Chem & Biol Engn, Clean Energy Res Ctr, Vancouver, BC V6T 1Z3, Canada.
EM xbi@chbe.ubc.ca
FU NSERC; Agriculture Canada ABIN program; China Scholarship Council
FX The authors are grateful to the financial support from a NSERC Discovery
Grant and the Agriculture Canada ABIN program, as well as a scholarship
from the China Scholarship Council.
NR 37
TC 39
Z9 40
U1 0
U2 74
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0960-8524
J9 BIORESOURCE TECHNOL
JI Bioresour. Technol.
PD JAN
PY 2013
VL 127
BP 318
EP 325
DI 10.1016/j.biortech.2012.09.092
PG 8
WC Agricultural Engineering; Biotechnology & Applied Microbiology; Energy &
Fuels
SC Agriculture; Biotechnology & Applied Microbiology; Energy & Fuels
GA 062NK
UT WOS:000312926400044
PM 23131655
ER
PT J
AU Jia, JJ
Yao, W
Amugongo, S
Shahnazari, M
Dai, WW
Lay, YAE
Olvera, D
Zimmermann, EA
Ritchie, RO
Li, CS
Alliston, T
Lane, NE
AF Jia, Junjing
Yao, Wei
Amugongo, Sarah
Shahnazari, Mohammad
Dai, Weiwei
Lay, Yu-An E.
Olvera, Diana
Zimmermann, Elizabeth A.
Ritchie, Robert O.
Li, Chin-Shang
Alliston, Tamara
Lane, Nancy E.
TI Prolonged alendronate treatment prevents the decline in serum TGF-beta 1
levels and reduces cortical bone strength in long-term estrogen
deficiency rat model
SO BONE
LA English
DT Article
DE Alendronate; TGF-beta 1; Cortical bone; Bone quality
ID GROWTH-FACTOR-BETA; NITROGEN-CONTAINING BISPHOSPHONATES; MICRO-COMPUTED
TOMOGRAPHY; MESENCHYMAL STEM-CELLS; 3-AND 5-YEAR TREATMENT;
OSTEOBLAST-LIKE CELLS; TGF-BETA; TRABECULAR BONE; IN-VITRO;
MECHANICAL-PROPERTIES
AB Introduction: While the anti-resorptive effects of the bisphosphonates (BPS) are well documented, many questions remain about their mechanisms of action, particularly following long-term use. This study evaluated the effects of alendronate (Ale) treatment on TGF-beta 1 signaling in mesenchymal stem cells (MSCs) and osteocytes, and the relationship between prolonged alendronate treatment on systemic TGF-beta 1 levels and bone strength.
Methods: TGF-beta 1 expression and signaling were evaluated in MSCs and osteocytic MLO-Y4 cells following Ale treatment Serum total TGF-beta 1 levels, a bone resorption marker (DPD/Cr), three-dimensional microCT scans and biomechanical tests from both the trabecular and cortical bone were measured in ovariectomized rats that either received continuous Ale treatment for 360 days or Ale treatment for 120 days followed by 240 days of vehicle. Linear regression tests were performed to determine the association of serum total TGF-beta 1 levels and both the trabecular (vertebrae) and cortical (tibiae) bone strength.
Results: Ale increased TGF-beta 1 signaling in the MSCs but not in the MLO-Y4 cells. Ale treatment increased serum TGF-beta 1 levels and the numbers of TGF-beta 1-positive osteocytes and periosteal cells in cortical bone. Serum TGF-beta 1 levels were not associated with vertebral maximum load and strength but was negatively associated with cortical bone maximum load and ultimate strength.
Conclusions: The increase of serum TGF-beta 1 levels during acute phase of estrogen deficiency is likely due to increased osteoclast-mediated release of matrix-derived latent TGF-beta 1. Long-term estrogen-deficiency generally results in a decline in serum TGF-beta 1 levels that are maintained by Ale treatment Measuring serum total TGF-beta 1 levels may help to determine cortical bone quality following alendronate treatment. (C) 2012 Elsevier Inc. All rights reserved.
C1 [Jia, Junjing; Yao, Wei; Amugongo, Sarah; Shahnazari, Mohammad; Dai, Weiwei; Lay, Yu-An E.; Lane, Nancy E.] Univ Calif Davis Med Ctr, Musculoskeletal Res Unit, Dept Med, Sacramento, CA 95817 USA.
[Olvera, Diana; Zimmermann, Elizabeth A.; Ritchie, Robert O.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Shahnazari, Mohammad] Univ Calif San Francisco, Vet Adm Med Ctr, San Francisco, CA 94121 USA.
[Li, Chin-Shang] Univ Calif Davis, Div Biostat, Dept Publ Hlth Sci, Davis, CA 95616 USA.
[Alliston, Tamara] Univ Calif San Francisco, Dept Orthopaed Surg, San Francisco, CA 94143 USA.
RP Lane, NE (reprint author), UC Davis Hlth Syst, 4625 2nd Ave,Suite 1002, Sacramento, CA 95817 USA.
EM nelane@ucdavis.edu
RI Ritchie, Robert/A-8066-2008; Zimmermann, Elizabeth/A-4010-2015
OI Ritchie, Robert/0000-0002-0501-6998;
FU National Institutes of Health (NIH) [R01 AR043052, 1K12HD05195801,
5K24AR048841-09, UL1 TR000002]; National Institutes of Health
(NIH/NIDCR) [5R01 DE015633]; National Institute of Health (NIH/NIDCR)
[R01 DE019284]
FX This work was funded by National Institutes of Health (NIH) grants nos.
R01 AR043052 and 1K12HD05195801, and 5K24AR048841-09. The statistical
analyses were supported by the National Center for Advancing
Translational Sciences (NCATS), National Institutes of Health (NIH),
through grant no. UL1 TR000002. The involvement of ROR was supported by
National Institutes of Health (NIH/NIDCR) under grant no. 5R01 DE015633
to the Lawrence Berkeley National Laboratory (LBNL). The involvement of
TA was supported by National Institute of Health (NIH/NIDCR) under grant
R01 DE019284.
NR 76
TC 6
Z9 7
U1 0
U2 16
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 8756-3282
J9 BONE
JI Bone
PD JAN
PY 2013
VL 52
IS 1
BP 424
EP 432
DI 10.1016/j.bone.2012.10.017
PG 9
WC Endocrinology & Metabolism
SC Endocrinology & Metabolism
GA 060BK
UT WOS:000312750700051
PM 23088940
ER
PT J
AU Faillace, ME
Phipps, RJ
Miller, LM
AF Faillace, Meghan E.
Phipps, Roger J.
Miller, Lisa M.
TI Fourier Transform Infrared Imaging as a Tool to Chemically and Spatially
Characterize Matrix-Mineral Deposition in Osteoblasts
SO CALCIFIED TISSUE INTERNATIONAL
LA English
DT Article
DE Bisphosphonates; Collagen; Fourier transform infrared imaging;
Mineralization; Osteoblasts; Risedronate
ID FTIR MICROSPECTROSCOPIC ANALYSIS; GROWTH PLATE CHONDROCYTES; MARROW
STROMAL CELLS; ILIAC CREST BIOPSIES; NON-RESORBING CELLS; IN-VITRO;
CALCIUM-PHOSPHATE; EXTRACELLULAR-MATRIX; GENE-EXPRESSION; BONE-FORMATION
AB Mineralizing osteoblasts are regularly used to study osteogenesis and model in vivo bone formation. Thus, it is important to verify that the mineral and matrix being formed in situ are comparable to those found in vivo. However, it has been shown that histochemical techniques alone are not sufficient for identifying calcium phosphate-containing mineral. The goal of the present study was to demonstrate the use of Fourier transform infrared imaging (FTIRI) as a tool for characterizing the spatial distribution and colocalization of the collagen matrix and the mineral phase during the mineralization process of osteoblasts in situ. MC3T3-E1 mouse osteoblasts were mineralized in culture for 28 days and FTIRI was used to evaluate the collagen content, collagen cross-linking, mineralization level and speciation, and mineral crystallinity in a spatially resolved fashion as a function of time. To test whether FTIRI could detect subtle changes in the mineralization process, cells were treated with risedronate (RIS). Results showed that collagen deposition and mineralization progressed over time and that the apatite mineral was associated with a collagenous matrix rather than ectopic mineral. The process was temporarily slowed by RIS, where the inhibition of osteoblast function caused slowed collagen production and cross-linking, leading to decreased mineralization. This study demonstrates that FTIRI is a complementary tool to histochemistry for spatially correlating the collagen matrix distribution and the nature of the resultant mineral during the process of osteoblast mineralization. It can further be used to detect small perturbations in the osteoid and mineral deposition process.
C1 [Faillace, Meghan E.; Miller, Lisa M.] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA.
[Faillace, Meghan E.; Miller, Lisa M.] SUNY Stony Brook, Dept Biomed Engn, Stony Brook, NY 11790 USA.
[Phipps, Roger J.] Husson Univ, Sch Pharm, Bangor, ME USA.
RP Miller, LM (reprint author), Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA.
EM lmiller@bnl.gov
FU Alliance for Better Bone Health; BNL Laboratory-Directed Research and
Development (LDRD) grant [05-048]; United States Department of Energy
[DE-AC02-98CH10886]
FX M. F. was supported by the Alliance for Better Bone Health and a BNL
Laboratory-Directed Research and Development (LDRD) grant (05-048). The
NSLS is supported by the United States Department of Energy under
contract DE-AC02-98CH10886. Procter & Gamble Pharmaceuticals Inc. Kindly
provided the risedronate.
NR 84
TC 2
Z9 2
U1 0
U2 15
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0171-967X
J9 CALCIFIED TISSUE INT
JI Calcif. Tissue Int.
PD JAN
PY 2013
VL 92
IS 1
BP 50
EP 58
DI 10.1007/s00223-012-9667-5
PG 9
WC Endocrinology & Metabolism
SC Endocrinology & Metabolism
GA 059OL
UT WOS:000312714800008
PM 23143076
ER
PT J
AU Gupta, S
Hlova, IZ
Kobayashi, T
Denys, RV
Chen, F
Zavaliy, IY
Pruski, M
Pecharsky, VK
AF Gupta, Shalabh
Hlova, Ihor Z.
Kobayashi, Takeshi
Denys, Roman V.
Chen, Fu
Zavaliy, Ihor Y.
Pruski, Marek
Pecharsky, Vitalij K.
TI Facile synthesis and regeneration of Mg(BH4)(2) by high energy reactive
ball milling of MgB2
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID HYDROGEN STORAGE; DEHYDROGENATION; SAMPLES
AB We report direct hydrogenation of MgB2 in a planetary ball mill. Magnesium borohydride, Mg(BH4)(2), and various polyhedral borane anion salts have been synthesized at pressures between 50 and 350 bar H-2 without the need for subsequent isothermal hydrogenation at elevated temperature and pressure. The obtained products release similar to 4 wt% H-2 below 390 degrees C, and a major portion of Mg(BH4)(2) transforms back to MgB2 at around 300 degrees C, demonstrating the possibility of reversible hydrogen storage in an Mg(BH4)(2)-MgB2 system.
C1 [Gupta, Shalabh; Hlova, Ihor Z.; Kobayashi, Takeshi; Chen, Fu; Pruski, Marek; Pecharsky, Vitalij K.] Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
[Hlova, Ihor Z.; Pecharsky, Vitalij K.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.
[Denys, Roman V.; Zavaliy, Ihor Y.] NAS Ukraine, Phys Mech Inst, UA-79601 Lvov, Ukraine.
[Pruski, Marek] Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
RP Pruski, M (reprint author), Iowa State Univ, Ames Lab, Ames, IA 50011 USA.
EM mpruski@iastate.edu; vitkp@ameslab.gov
RI Denys, Roman/C-8386-2012
OI Denys, Roman/0000-0002-5479-8279
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
Materials Sciences and Engineering [DE-AC02-07CH11358]; US Civilian
Research and Development Foundation (CRDF) [UKC2-2970-LV-09]
FX Research was supported by the U.S. Department of Energy, Office of Basic
Energy Sciences, Division of Materials Sciences and Engineering under
Contract No. DE-AC02-07CH11358. RD and IZ were supported by the US
Civilian Research and Development Foundation (CRDF), Grant
UKC2-2970-LV-09.
NR 21
TC 16
Z9 16
U1 5
U2 61
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
J9 CHEM COMMUN
JI Chem. Commun.
PY 2013
VL 49
IS 8
BP 828
EP 830
DI 10.1039/c2cc36580d
PG 3
WC Chemistry, Multidisciplinary
SC Chemistry
GA 056QG
UT WOS:000312505500021
PM 23235431
ER
PT J
AU Yeh, YC
Muller, J
Bi, CH
Hillson, NJ
Beller, HR
Chhabra, SR
Singer, SW
AF Yeh, Yi-Chun
Mueller, Jana
Bi, Changhao
Hillson, Nathan J.
Beller, Harry R.
Chhabra, Swapnil R.
Singer, Steven W.
TI Functionalizing bacterial cell surfaces with a phage protein
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID RECEPTOR-BINDING PROTEIN; ESCHERICHIA-COLI; FHUA; PB5; BACTERIOPHAGE-T5;
CHEMISTRY; SEQUENCE; LAMBDA
AB Functionalization of bacterial cell surfaces has the potential to introduce new activities by chemical modification. Here we show that a bacteriophage-receptor complex can be used to functionalize the surface of two Gram-negative proteobacteria, Escherichia coli and Ralstonia eutropha with CdSe/ZnS nanoparticles. This work highlights the potential for using microbe-phage interactions to generate new functions on living cells.
C1 [Yeh, Yi-Chun; Mueller, Jana; Bi, Changhao; Hillson, Nathan J.; Chhabra, Swapnil R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[Beller, Harry R.; Singer, Steven W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Yeh, YC (reprint author), Natl Taiwan Normal Univ, Dept Chem, 88,Sect 4,Tingzhou Rd, Taipei 11677, Taiwan.
EM yichuny@ntnu.edu.tw; swsinger@lbl.gov
RI Hillson, Nathan/F-9957-2012; Beller, Harry/H-6973-2014
OI Hillson, Nathan/0000-0002-9169-3978;
FU Department of Energy, Advanced Research Projects Agency-Energy
Electrofuels Program [DE-0000206-1577]; Department of Energy, Office of
Science, Office of Biological and Environmental Research
[DEAC02-5CH11231]
FX This work was funded by the Department of Energy, Advanced Research
Projects Agency-Energy Electrofuels Program, contract #DE-0000206-1577.
This work was performed at the Joint BioEnergy Institute in Emeryville,
CA, which is funded by the Department of Energy, Office of Science,
Office of Biological and Environmental Research under contract
DEAC02-5CH11231 to Lawrence Berkeley National Laboratory. We thank Vivek
Mutalik for providing access to the Guava easyCyte Flow cytometry.
NR 18
TC 4
Z9 4
U1 1
U2 14
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
J9 CHEM COMMUN
JI Chem. Commun.
PY 2013
VL 49
IS 9
BP 910
EP 912
DI 10.1039/c2cc37883c
PG 3
WC Chemistry, Multidisciplinary
SC Chemistry
GA 062TF
UT WOS:000312944700019
PM 23247551
ER
PT J
AU Parsell, TH
Owen, BC
Klein, I
Jarrell, TM
Marcum, CL
Haupert, LJ
Amundson, LM
Kenttamaa, HI
Ribeiro, F
Miller, JT
Abu-Omar, MM
AF Parsell, Trenton H.
Owen, Benjamin C.
Klein, Ian
Jarrell, Tiffany M.
Marcum, Christopher L.
Haupert, Laura J.
Amundson, Lucas M.
Kenttaemaa, Hilkka I.
Ribeiro, Fabio
Miller, Jeffrey T.
Abu-Omar, Mahdi M.
TI Cleavage and hydrodeoxygenation (HDO) of C-O bonds relevant to lignin
conversion using Pd/Zn synergistic catalysis
SO CHEMICAL SCIENCE
LA English
DT Article
ID HYDROGENOLYSIS; DEPOLYMERIZATION; CHEMICALS; POLYMERS; MODEL
AB The development of chemical methods for the direct catalytic conversion of biomass to high value organic molecules is an area of increasing interest. The plant matter component known as lignin is a polymer consisting of aromatic rings that could provide a means of obtaining aromatic materials currently derived solely from petroleum. This report describes a bimetallic Pd/C and Zn catalytic system that can perform selective hydrodeoxygenation (HDO) of monomeric lignin surrogates as well as successfully cleave the beta-O-4 linkages found in dimeric lignin model complexes and synthetic lignin polymers with near quantitative conversions and yields between 80-90%. The reaction with lignin polymer was highly selective affording methoxy substituted propylphenol as the major product. These reactions were performed in a Parr reactor operating at relatively mild temperature (150 degrees C) and pressure (20 bar H-2) using methanol as a solvent. Reaction products were characterized using high-pressure liquid chromatography coupled to a linear quadrupole ion trap mass spectrometer equipped with an electrospray ionization source using negative ion mode. Hydroxide ions were doped into the analyte solutions to encourage negative ion formation. This method ionizes all the mixture components to yield a single ion/analyte with no fragmentation. The catalyst is fully recyclable without the need for additional zinc. X-ray absorption spectroscopy (EXAFS) is consistent with Pd nanoparticles (4-5 nm) and no evidence of Pd-Zn alloy formation. A mechanistic hypothesis on the synergy between Pd and Zn is presented.
C1 [Parsell, Trenton H.; Owen, Benjamin C.; Klein, Ian; Jarrell, Tiffany M.; Marcum, Christopher L.; Haupert, Laura J.; Amundson, Lucas M.; Kenttaemaa, Hilkka I.; Abu-Omar, Mahdi M.] Purdue Univ, Dept Chem, Brown Lab, W Lafayette, IN 47907 USA.
[Parsell, Trenton H.; Owen, Benjamin C.; Klein, Ian; Jarrell, Tiffany M.; Marcum, Christopher L.; Haupert, Laura J.; Amundson, Lucas M.; Kenttaemaa, Hilkka I.; Ribeiro, Fabio; Abu-Omar, Mahdi M.] Purdue Univ, Ctr Direct Catalyt Convers Biomass Biofuels C3Bio, W Lafayette, IN 47907 USA.
[Ribeiro, Fabio; Miller, Jeffrey T.] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA.
[Miller, Jeffrey T.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Abu-Omar, MM (reprint author), Purdue Univ, Dept Chem, Brown Lab, 560 Oval Dr, W Lafayette, IN 47907 USA.
EM mabuomar@purdue.edu
OI Marcum, Christopher/0000-0001-5157-8337
FU Center for Direct Catalytic Conversion of Biomass to Biofuels (C3Bio),
an Energy Frontier Research Center (EFRC); U.S. Department of Energy,
Office of Science, Office of Basic Energy Sciences [DE-SC0000997]
FX This work was supported as part of the Center for Direct Catalytic
Conversion of Biomass to Biofuels (C3Bio), an Energy Frontier Research
Center (EFRC) funded by the U.S. Department of Energy, Office of
Science, Office of Basic Energy Sciences under Award Number
DE-SC0000997.
NR 21
TC 106
Z9 108
U1 27
U2 288
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
J9 CHEM SCI
JI Chem. Sci.
PY 2013
VL 4
IS 2
BP 806
EP 813
DI 10.1039/c2sc21657d
PG 8
WC Chemistry, Multidisciplinary
SC Chemistry
GA 062TX
UT WOS:000312946500034
ER
PT J
AU Matthieu, DE
Brusseau, ML
Johnson, GR
Artiola, JL
Bowden, ML
Curry, JE
AF Matthieu, D. E., III
Brusseau, M. L.
Johnson, G. R.
Artiola, J. L.
Bowden, M. L.
Curry, J. E.
TI Intercalation of trichloroethene by sediment-associated clay minerals
SO CHEMOSPHERE
LA English
DT Article
DE Smectite; Montmorillonite; Clay; Sorption; X-ray diffraction
ID X-RAY-DIFFRACTION; SMECTITE CLAYS; ADSORPTION; SORPTION; WATER
AB The objective of this research was to examine the potential for intercalation of trichloroethene (ICE) by clay minerals associated with aquifer sediments. Sediment samples were collected from a field site in Tucson, AZ. Two widely used Montmorillonite specimen clays were employed as controls. X-ray diffraction, conducted with a controlled-environment chamber, was used to characterize smectite interlayer d-spacing for three treatments (bulk air-dry sample, sample mixed with synthetic groundwater, sample mixed with ICE-saturated synthetic groundwater). The results show that the d-spacing measured for the samples treated with TCE-saturated synthetic groundwater are larger (similar to 26%) than those of the untreated samples for all field samples as well as the specimen clays. These results indicate that TCE was intercalated by the clay minerals, which may have contributed to the extensive elution tailing observed in prior miscible-displacement experiments conducted with this sediment. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Matthieu, D. E., III; Brusseau, M. L.; Artiola, J. L.; Curry, J. E.] Univ Arizona, Sch Earth & Environm Sci, Soil Water & Environm Sci Dept, Tucson, AZ 85721 USA.
[Matthieu, D. E., III; Brusseau, M. L.] Univ Arizona, Hydrol & Water Resources Dept, Tucson, AZ 85721 USA.
[Johnson, G. R.] Portland State Univ, Dept Civil & Environm Engn, Portland, OR 97207 USA.
[Bowden, M. L.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Brusseau, ML (reprint author), Univ Arizona, Sch Earth & Environm Sci, Soil Water & Environm Sci Dept, Tucson, AZ 85721 USA.
EM brusseau@email.arizona.edu
FU US DOD Strategic Environmental Research and Development Program
[ER-1614]; NIEHS Superfund Research Program [ES04940]; Department of
Energy's Office of Biological and Environmental Research
FX This research was supported by funding provided by the US DOD Strategic
Environmental Research and Development Program (ER-1614) and the NIEHS
Superfund Research Program (ES04940). The XRD analysis was performed at
the Environmental Molecular Science Laboratory, 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 in Richland, Washington. The authors would like to
thank Dr. Mercer Meding at the Center for Environmental Physics and
Mineralogy (CEPM) at the University of Arizona.
NR 11
TC 7
Z9 8
U1 2
U2 28
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0045-6535
EI 1879-1298
J9 CHEMOSPHERE
JI Chemosphere
PD JAN
PY 2013
VL 90
IS 2
BP 459
EP 463
DI 10.1016/j.chemosphere.2012.07.061
PG 5
WC Environmental Sciences
SC Environmental Sciences & Ecology
GA 058FA
UT WOS:000312618300044
PM 22921434
ER
PT J
AU Wehner, MF
AF Wehner, Michael F.
TI Very extreme seasonal precipitation in the NARCCAP ensemble: model
performance and projections
SO CLIMATE DYNAMICS
LA English
DT Article
DE Extreme precipitation; Climate models; Return value; Uncertainty; High
resolution
ID REGIONAL SPECTRAL MODEL; GLOBAL COUPLED MODEL; CLIMATE-CHANGE;
HYDROLOGICAL CYCLE; SIMULATIONS; TEMPERATURE; INCREASES; EVENTS; UPDATE;
OCEAN
AB Seasonal extreme daily precipitation is analyzed in the ensemble of NARCAPP regional climate models. Significant variation in these models' abilities to reproduce observed precipitation extremes over the contiguous United States is found. Model performance metrics are introduced to characterize overall biases, seasonality, spatial extent and the shape of the precipitation distribution. Comparison of the models to gridded observations that include an elevation correction is found to be better than to gridded observations without this correction. A complicated model weighting scheme based on model performance in simulating observations is found to cause significant improvements in ensemble mean skill only if some of the models are poorly performing outliers. The effect of lateral boundary conditions are explored by comparing the integrations driven by reanalysis to those driven by global climate models. Projected mid-century future changes in seasonal precipitation means and extremes are presented and discussions of the sources of uncertainty and the mechanisms causing these changes are presented.
C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Wehner, MF (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd MS50F, Berkeley, CA 94720 USA.
EM mfwehner@lbl.gov
FU Regional and Global Climate Modeling Program; Earth System Modeling
Program of the Office of Biological and Environmental Research in the
Department of Energy Office of Science [DE-AC02-05CH11231]; National
Science Foundation; US Department of Energy; National Oceanic and
Atmospheric Administration; US Environmental Protection Agency Office of
Research and Development
FX This work was supported by the Regional and Global Climate Modeling
Program and the Earth System Modeling Program of the Office of
Biological and Environmental Research in the Department of Energy Office
of Science under contract number DE-AC02-05CH11231. NCEP Reanalysis data
provided by the NOAA/OAR/ESRL PSD, Boulder, Colorado, USA, from their
Web site at http://www.esrl.noaa.gov/psd/. The (NARCCAP) for provided
the data used in this paper through the Earth System Grid data portal at
http://www.earthsystemgrid.org. NARCCAP is funded by the National
Science Foundation, the US Department of Energy, the National Oceanic
and Atmospheric Administration, and the US Environmental Protection
Agency Office of Research and Development. CPC US Unified Precipitation
data is provided by the NOAA/OAR/ESRL PSD, Boulder, Colorado, USA, from
their web site at http://www.cdc.noaa.gov/. The author wishes to thank
Charles Doutriaux, Peter Gleckler and Karl Taylor (Lawrence Livermore
National Laboratory) with their help in producing the performance
portraits and Taylor diagrams.
NR 53
TC 39
Z9 39
U1 2
U2 34
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0930-7575
J9 CLIM DYNAM
JI Clim. Dyn.
PD JAN
PY 2013
VL 40
IS 1-2
BP 59
EP 80
DI 10.1007/s00382-012-1393-1
PG 22
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA 063WQ
UT WOS:000313033100004
ER
PT J
AU Lansbergen, G
Rahman, R
Tettamanzi, GC
Verduijn, J
Hollenberg, LCL
Klimeck, G
Rogge, S
AF Lansbergen, G.
Rahman, R.
Tettamanzi, G. C.
Verduijn, J.
Hollenberg, L. C. L.
Klimeck, G.
Rogge, S.
BE Collaert, N
TI Dopant Metrology in Advanced FinFETs
SO CMOS NANOELECTRONICS: INNOVATIVE DEVICES, ARCHITECTURES, AND
APPLICATIONS
LA English
DT Article; Book Chapter
ID QUANTUM DOTS; SINGLE; ATOM
C1 [Lansbergen, G.; Tettamanzi, G. C.; Verduijn, J.; Rogge, S.] Delft Univ Technol, Kavli Inst Nanosci, NL-2628 CJ Delft, Netherlands.
[Rahman, R.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Tettamanzi, G. C.; Verduijn, J.; Rogge, S.] Univ New S Wales, CQC2T, Sydney, NSW 2052, Australia.
[Hollenberg, L. C. L.] Univ Melbourne, Sch Phys, CQC2T, Melbourne, Vic 3010, Australia.
[Klimeck, G.] Purdue Univ, Network Computat Nanotechnol, W Lafayette, IN 47907 USA.
[Klimeck, G.] CALTECH, Jet Prop Lab, Pasadena, CA 91109 USA.
RP Lansbergen, G (reprint author), Delft Univ Technol, Kavli Inst Nanosci, Lorentzweg 1, NL-2628 CJ Delft, Netherlands.
EM g.tettamanzi@unsw.edu.au
RI Rogge, Sven/G-3709-2010
NR 21
TC 0
Z9 0
U1 0
U2 4
PU PAN STANFORD PUBLISHING PTE LTD
PI SINGAPORE
PA PENTHOUSE LEVEL, SUNTEC TOWER 3, 8 TEMASEK BLVD, SINGAPORE, 038988,
SINGAPORE
BN 978-981-4364-03-4
PY 2013
BP 399
EP 412
D2 10.4032/9789814364034
PG 14
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology
SC Engineering; Science & Technology - Other Topics
GA BDB52
UT WOS:000312484100012
ER
PT J
AU Banerjee, B
Walsh, TF
Aquino, W
Bonnet, M
AF Banerjee, Biswanath
Walsh, Timothy F.
Aquino, Wilkins
Bonnet, Marc
TI Large scale parameter estimation problems in frequency-domain
elastodynamics using an error in constitutive equation functional
SO COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
LA English
DT Article
DE Error in constitutive equation; Inverse problems; Parameter estimation;
Elastodynamics; Successive over-relaxation
ID INVERSE PROBLEMS; IDENTIFICATION STRATEGY; RECONSTRUCTION METHOD;
IMAGE-RECONSTRUCTION; ELASTOGRAPHY; ELASTICITY; ALGORITHM; MODULUS
AB This paper presents the formulation and implementation of an Error in Constitutive Equations (ECE) method suitable for large-scale inverse identification of linear elastic material properties in the context of steady-state elastodynamics. In ECE-based methods, the inverse problem is postulated as an optimization problem in which the cost functional measures the discrepancy in the constitutive equations that connect kinematically admissible strains and dynamically admissible stresses. Furthermore, in a more recent modality of this methodology introduced by Feissel and Allix [17], referred to as the Modified ECE (MECE), the measured data is incorporated into the formulation as a quadratic penalty term. We show that a simple and efficient continuation scheme for the penalty term, suggested by the theory of quadratic penalty methods, can significantly accelerate the convergence of the MECE algorithm. Furthermore, a (block) successive over-relaxation (SOR) technique is introduced, enabling the use of existing parallel finite element codes with minimal modification to solve the coupled system of equations that arises from the optimality conditions in MECE methods. Our numerical results demonstrate that the proposed methodology can successfully reconstruct the spatial distribution of elastic material parameters from partial and noisy measurements in as few as ten iterations in a 20 example and fifty in a 3D example. We show (through numerical experiments) that the proposed continuation scheme can improve the rate of convergence of MECE methods by at least an order of magnitude versus the alternative of using a fixed penalty parameter. Furthermore, the proposed block SOR strategy coupled with existing parallel solvers produces a computationally efficient MECE method that can be used for large scale materials identification problems, as demonstrated on a 3D example involving about 400,000 unknown moduli. Finally, our numerical results suggest that the proposed MECE approach can be significantly faster than the conventional approach of L-2 minimization using quasi-Newton methods. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Banerjee, Biswanath] Cornell Univ, Sch Civil & Environm Engn, Ithaca, NY 14853 USA.
[Walsh, Timothy F.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Aquino, Wilkins] Duke Univ, Dept Civil & Environm Engn, Durham, NC 27708 USA.
[Bonnet, Marc] ENSTA, Dept Appl Math, POems, INRIA,CNRS,UMR 7231, Paris, France.
RP Aquino, W (reprint author), Duke Univ, Dept Civil & Environm Engn, Durham, NC 27708 USA.
EM bb435@cornell.edu; tfwalsh@sandia.gov; wa20@duke.edu; mbonnet@ensta.fr
RI Banerjee, Biswanath/E-4591-2010
FU United States National Institute for Biomedical Imaging and
Bioengineering [5R01EB002640-13]; CSAR Program at Sandia National
Laboratories; United States Department of Energy [DE-AC04-94AL85000]
FX The work of Biswanath Banerjee and Wilkins Aquino was partially
supported by the United States National Institute for Biomedical Imaging
and Bioengineering, Grant# 5R01EB002640-13. The work of Wilkins Aquino
was also supported by the CSAR Program at Sandia National Laboratories.
Sandia is a multiprogram laboratory operated by Sandia Corporation, a
Lockheed Martin Company, for the United States Department of Energy
(DE-AC04-94AL85000).
NR 34
TC 26
Z9 26
U1 0
U2 7
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0045-7825
J9 COMPUT METHOD APPL M
JI Comput. Meth. Appl. Mech. Eng.
PD JAN 1
PY 2013
VL 253
BP 60
EP 72
DI 10.1016/j.cma.2012.08.023
PG 13
WC Engineering, Multidisciplinary; Mathematics, Interdisciplinary
Applications; Mechanics
SC Engineering; Mathematics; Mechanics
GA 065FT
UT WOS:000313134600005
PM 23180893
ER
PT J
AU Muth, DJ
Bryden, KM
AF Muth, D. J., Jr.
Bryden, K. M.
TI An integrated model for assessment of sustainable agricultural residue
removal limits for bioenergy systems
SO ENVIRONMENTAL MODELLING & SOFTWARE
LA English
DT Article
DE Bioenergy; Agricultural residues; Soil erosion; Soil organic carbon;
Model integration
ID GREENHOUSE-GAS FLUX; CORN STOVER; SOIL QUALITY; CROPPING SYSTEMS;
WATER-QUALITY; EROSION; METHODOLOGY; FRAMEWORK; DAYCENT; SUBMODEL
AB Agricultural residues have been identified as a significant potential resource for bioenergy production, but serious questions remain about the sustainability of harvesting residues. Agricultural residues play an important role in limiting soil erosion from wind and water and in maintaining soil organic carbon. Because of this, multiple factors must be considered when assessing sustainable residue harvest limits. Validated and accepted modeling tools for assessing these impacts include the Revised Universal Soil Loss Equation Version 2 (RUSLE2), the Wind Erosion Prediction System (WEPS), and the Soil Conditioning Index. Currently, these models do not work together as a single integrated model. Rather, use of these models requires manual interaction and data transfer. As a result, it is currently not feasible to use these computational tools to perform detailed sustainable agricultural residue availability assessments across large spatial domains or to consider a broad range of land management practices. This paper presents an integrated modeling strategy that couples existing datasets with the RUSLE2 water erosion, WEPS wind erosion, and Soil Conditioning Index soil carbon modeling tools to create a single integrated residue removal modeling system. This enables the exploration of the detailed sustainable residue harvest scenarios needed to establish sustainable residue availability. Using this computational tool, an assessment study of residue availability for the state of Iowa was performed. This study included all soil types in the state of Iowa, four representative crop rotation schemes, variable crop yields, three tillage management methods, and five residue removal methods. The key conclusions of this study are that under current management practices and crop yields nearly 26.5 million Mg of agricultural residue are sustainably accessible in the state of Iowa, and that through the adoption of no till practices residue removal could sustainably approach 40 million Mg. However, when considering the economics and logistics of residue harvest, yields below 2.25 Mg ha(-1) are generally considered to not be viable for a commercial bioenergy system. Applying this constraint, the total agricultural residue resource available in Iowa under current management practices is 19 million Mg. Previously published results have shown residue availability from 22 million Mg to over 50 million Mg in Iowa. Published by Elsevier Ltd.
C1 [Muth, D. J., Jr.] Idaho Natl Lab, Biofuels & Renewable Energy Technol Div, Idaho Falls, ID 83415 USA.
[Bryden, K. M.] Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA.
RP Muth, DJ (reprint author), Idaho Natl Lab, Biofuels & Renewable Energy Technol Div, POB 1625,MS 2025, Idaho Falls, ID 83415 USA.
EM David.Muth@inl.gov
RI Bryden, Kenneth/G-6918-2012
FU DOE's Office of Biomass Programs; Sun Grant Initiative through the
Biomass Regional Feedstock Partnership; DOE [DE-AC07-05ID14517]
FX The authors gratefully acknowledge Daniel Yoder and Jim Lyon at the
University of Tennessee for their support with the RUSLE2 API and model
integration process; Dr. Larry Wagner and Dr. John Tatarko with the USDA
ARS at the Wind Erosion Research Unit in Manhattan, KS, for their
support on the integration of the WEPS model; and Doug McCorkle with
Ames National Laboratory for his support with VE-Suite. The authors also
gratefully acknowledge the funding support from DOE's Office of Biomass
Programs, as well as the significant support from all partners in the
DOE Biomass Regional Feedstock Partnership Program. Professor Bryden
acknowledges the funding support of the Sun Grant Initiative through the
Biomass Regional Feedstock Partnership.; This submitted manuscript was
authored by a contractor of the US Government under DOE Contract No.
DE-AC07-05ID14517. Accordingly, the US Government and the publisher, by
accepting the article for publication, acknowledges that the US
Government retains a nonexclusive, paid-up, irrevocable, worldwide
license to publish or reproduce the published form of this manuscript,
or allow others to do so, for US Government purposes.
NR 83
TC 18
Z9 18
U1 2
U2 62
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 1364-8152
J9 ENVIRON MODELL SOFTW
JI Environ. Modell. Softw.
PD JAN
PY 2013
VL 39
SI SI
BP 50
EP 69
DI 10.1016/j.envsoft.2012.04.006
PG 20
WC Computer Science, Interdisciplinary Applications; Engineering,
Environmental; Environmental Sciences
SC Computer Science; Engineering; Environmental Sciences & Ecology
GA 056UP
UT WOS:000312517200005
ER
PT J
AU Rucker, DF
Myers, DA
Cubbage, B
Levitt, MT
Noonan, GE
McNeill, M
Henderson, C
Lober, RW
AF Rucker, Dale F.
Myers, David A.
Cubbage, Brian
Levitt, Marc T.
Noonan, Gillian E.
McNeill, Michael
Henderson, Colin
Lober, Robert W.
TI Surface geophysical exploration: developing noninvasive tools to monitor
past leaks around Hanford's tank farms
SO ENVIRONMENTAL MONITORING AND ASSESSMENT
LA English
DT Article
DE Geophysics; Hanford; Tank farms; Characterization; Monitoring
ID VADOSE ZONE; ELECTRICAL-RESISTIVITY; SITE; INVERSION; URANIUM;
TOMOGRAPHY; ELECTRODES; RADIATION; MIGRATION; IMPACT
AB A characterization program has been developed at Hanford to image past leaks in and around the underground storage tank facilities. The program is based on electrical resistivity, a geophysical technique that maps the distribution of electrical properties of the subsurface. The method was shown to be immediately successful in open areas devoid of underground metallic infrastructure, due to the large contrast in material properties between the highly saline waste and the dry sandy host environment. The results in these areas, confirmed by a limited number of boreholes, demonstrate a tendency for the lateral extent of the underground waste plume to remain within the approximate footprint of the disposal facility. In infrastructure-rich areas, such as tank farms, the conventional application of electrical resistivity using small point-source surface electrodes initially presented a challenge for the resistivity method. The method was then adapted to directly use the buried infrastructure, specifically the steel-cased wells that surround the tanks, as "long" electrodes for both transmission of electrical current and measurements of voltage. Overcoming the drawbacks of the long electrode method has been the focus of our work over the past 7 years. The drawbacks include low vertical resolution and limited lateral coverage. The lateral coverage issue has been improved by supplementing the long electrodes with surface electrodes in areas devoid of infrastructure. The vertical resolution has been increased by developing borehole electrode arrays that can fit within the small-diameter drive casing of a direct push rig. The evolution of the program has led to some exceptional advances in the application of geophysical methods, including logistical deployment of the technology in hazardous areas, development of parallel processing resistivity inversion algorithms, and adapting the processing tools to accommodate electrodes of all shapes and locations. The program is accompanied by a full set of quality assurance procedures that cover the layout of sensors, measurement strategies, and software enhancements while insuring the integrity of stored data. The data have been shown to be useful in identifying previously unknown contaminant sources and defining the footprint of precipitation recharge barriers to retard the movement of existing contamination.
C1 [Rucker, Dale F.; Noonan, Gillian E.] HydroGEOPHYSICS Inc, Tucson, AZ 85745 USA.
[Myers, David A.] Washington River Protect Solut LLC, Richland, WA USA.
[Cubbage, Brian; Levitt, Marc T.; McNeill, Michael] HydroGEOPHYSICS Inc, Richland, WA USA.
[Henderson, Colin] Columbia Energy & Environm Serv, Richland, WA USA.
[Lober, Robert W.] US DOE, Richland, WA USA.
RP Rucker, DF (reprint author), HydroGEOPHYSICS Inc, 2302 N Forbes Blvd, Tucson, AZ 85745 USA.
EM druck8240@gmail.com; David_A_Dave_Myers@RL.gov; bcubbage@hgiworld.com;
mlevitt@hgiworld.com; gnoonan@hgiworld.com; mmcneill@hgiworld.com;
chenderson@columbia-energy.com; robert_w_lober@rl.gov
OI Rucker, Dale/0000-0002-8930-2747
NR 52
TC 2
Z9 2
U1 2
U2 11
PU SPRINGER
PI DORDRECHT
PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
SN 0167-6369
J9 ENVIRON MONIT ASSESS
JI Environ. Monit. Assess.
PD JAN
PY 2013
VL 185
IS 1
BP 995
EP 1010
DI 10.1007/s10661-012-2609-x
PG 16
WC Environmental Sciences
SC Environmental Sciences & Ecology
GA 061GB
UT WOS:000312835300079
PM 22476969
ER
PT J
AU Sannan, S
Weydahl, T
Kerstein, AR
AF Sannan, Sigurd
Weydahl, Torleif
Kerstein, Alan R.
TI Stochastic Simulation of Scalar Mixing Capturing Unsteadiness and
Small-scale Structure Based on Mean-flow Properties
SO FLOW TURBULENCE AND COMBUSTION
LA English
DT Article
DE Linear Eddy Model; Turbulent mixing; Subgrid scalar closure; Turbulent
reactive flows
ID ONE-DIMENSIONAL TURBULENCE; PREMIXED FLAMES; TRANSPORT; COMBUSTION;
REGIME; FIELDS; MODEL; JET
AB A key limitation of Reynolds-Average Navier-Stokes (RANS) simulation of mixing and reaction in turbulent flows is the lack of resolution of small-scale structure and associated unsteadiness. Various subgrid models formulated in state space have been developed to complement the RANS solution in this regard. We here introduce a physical-space formulation that captures unsteady advective and diffusive processes at all scales of the turbulent flow. The approach is a 3D construction based on the Linear Eddy Model (LEM), involving three orthogonally intersecting arrays of 1D LEM domains, and coupled so as to capture the 3D character of fluid trajectories. To illustrate the model performance of the 3D LEM-based formulation, here termed LEM3D, multi-stream mixing in a turbulent round jet is simulated using measured mean-flow properties as input. Comparison to scalar cross-correlation coefficients and other measured properties of this mixing configuration indicate that the LEM3D approach, in conjunction with flow properties that are provided by steady-state models, is a useful representation of complex turbulent mixing processes that would otherwise be difficult to capture within a steady-state CFD framework.
C1 [Sannan, Sigurd; Weydahl, Torleif] SINTEF Energy Res, N-7465 Trondheim, Norway.
[Kerstein, Alan R.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Sannan, S (reprint author), SINTEF Energy Res, N-7465 Trondheim, Norway.
EM sigurd.sannan@sintef.no
FU Research Council of Norway [178004/I30, 176059/I30]; Gassnova [182070];
StatoilHydro; ALSTOM; GE Global Research; Statkraft; Aker Kvaerner;
Shell; TOTAL; ConocoPhillips; European Community's Seventh Framework
Programme [211971]; Division of Chemical Sciences, Geosciences, and
Biosciences, Office of Basic Energy Sciences, US Department of Energy;
United States Department of Energy [DE-AC04-94-AL85000]
FX This work forms part of the BIGCO2 project supported by the Research
Council of Norway (178004/I30 and 176059/I30) and Gassnova (182070). The
authors acknowledge the partners StatoilHydro, ALSTOM, GE Global
Research, Statkraft, Aker Kvaerner, Shell, TOTAL, and ConocoPhillips for
their support. The work has also received funding from the European
Community's Seventh Framework Programme (FP7/2007-2013) under grant
agreement No. 211971 (the DECARBit project).; The work was partially
supported by the Division of Chemical Sciences, Geosciences, and
Biosciences, Office of Basic Energy Sciences, US Department of Energy.
Sandia National Laboratories is a multi-program laboratory operated by
Sandia Corporation, a Lockheed Martin Company, for the United States
Department of Energy under contract DE-AC04-94-AL85000.
NR 22
TC 3
Z9 3
U1 0
U2 8
PU SPRINGER
PI DORDRECHT
PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
SN 1386-6184
J9 FLOW TURBUL COMBUST
JI Flow Turbul. Combust.
PD JAN
PY 2013
VL 90
IS 1
BP 189
EP 216
DI 10.1007/s10494-012-9436-6
PG 28
WC Thermodynamics; Mechanics
SC Thermodynamics; Mechanics
GA 063UO
UT WOS:000313027700007
ER
PT J
AU Hu, TT
Eisen, MB
Thornton, KR
Andolfatto, P
AF Hu, Tina T.
Eisen, Michael B.
Thornton, Kevin R.
Andolfatto, Peter
TI A second-generation assembly of the Drosophila simulans genome provides
new insights into patterns of lineage-specific divergence
SO GENOME RESEARCH
LA English
DT Article
ID EFFECTIVE POPULATION-SIZE; AMINO-ACID SUBSTITUTION; MOLECULAR EVOLUTION;
NUCLEOTIDE VARIATION; MAXIMUM-LIKELIHOOD; NATURAL-SELECTION; NONCODING
DNA; MELANOGASTER; POLYMORPHISM; CHROMOSOMES
AB We create a new assembly of the Drosophila simulans genome using 142 million paired short-read sequences and previously published data for strain w(501). Our assembly represents a higher-quality genomic sequence with greater coverage, fewer misassemblies, and, by several indexes, fewer sequence errors. Evolutionary analysis of this genome reference sequence reveals interesting patterns of lineage-specific divergence that are different from those previously reported. Specifically, we find that Drosophila melanogaster evolves faster than D. simulans at all annotated classes of sites, including putatively neutrally evolving sites found in minimal introns. While this may be partly explained by a higher mutation rate in D. melanogaster, we also find significant heterogeneity in rates of evolution across classes of sites, consistent with historical differences in the effective population size for the two species. Also contrary to previous findings, we find that the X chromosome is evolving significantly faster than autosomes for nonsynonymous and most noncoding DNA sites and significantly slower for synonymous sites. The absence of a X/A difference for putatively neutral sites and the robustness of the pattern to Gene Ontology and sex-biased expression suggest that partly recessive beneficial mutations may comprise a substantial fraction of noncoding DNA divergence observed between species. Our results have more general implications for the interpretation of evolutionary analyses of genomes of different quality.
C1 [Hu, Tina T.; Andolfatto, Peter] Princeton Univ, Dept Ecol & Evolutionary Biol, Princeton, NJ 08544 USA.
[Hu, Tina T.; Andolfatto, Peter] Princeton Univ, Lewis Sigler Inst Integrat Genom, Princeton, NJ 08544 USA.
[Eisen, Michael B.] Univ Calif Berkeley, Howard Hughes Med Inst, Berkeley, CA 94720 USA.
[Eisen, Michael B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Thornton, Kevin R.] Univ Calif Irvine, Dept Ecol & Evolutionary Biol, Irvine, CA 92617 USA.
RP Hu, TT (reprint author), Princeton Univ, Dept Ecol & Evolutionary Biol, Princeton, NJ 08544 USA.
EM tthu@princeton.edu
OI Eisen, Michael/0000-0002-7528-738X
FU NIH [R01-GM085183, R01-GM083228]
FX We thank Molly Przeworski and David Stern for useful discussions and
Ying Zhen for useful comments. We also thank Stephen Wright for use of
his server to run the Velvet assembly. This work was funded in part by
NIH grant R01-GM085183 to K.R.T. and R01-GM083228 to P.A.
NR 53
TC 52
Z9 52
U1 1
U2 31
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
J9 GENOME RES
JI Genome Res.
PD JAN
PY 2013
VL 23
IS 1
BP 89
EP 98
DI 10.1101/gr.141689.112
PG 10
WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology;
Genetics & Heredity
SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology;
Genetics & Heredity
GA 062ZJ
UT WOS:000312963400008
PM 22936249
ER
PT J
AU McBride, J
Zhao, X
Nichols, T
Vagnini, V
Munro, N
Berry, D
Jiang, Y
AF McBride, J.
Zhao, X.
Nichols, T.
Vagnini, V.
Munro, N.
Berry, D.
Jiang, Y.
TI Scalp EEG-Based Discrimination of Cognitive Deficits After Traumatic
Brain Injury Using Event-Related Tsallis Entropy Analysis
SO IEEE TRANSACTIONS ON BIOMEDICAL ENGINEERING
LA English
DT Article
DE Biomedical signal processing; EEG; medical diagnosis; traumatic brain
injury (TBI)
ID CLOSED-HEAD INJURY; BIOPHYSICAL LINKAGE; INFORMATION; ATTENTION; INDEX;
TIME; TBI; MRI
AB Traumatic brain injury (TBI) is the leading cause of death and disability in children and adolescents in the U. S. This is a pilot study, which explores the discrimination of chronic TBI from normal controls using scalp EEG during a memory task. Tsallis entropies are computed for responses during an old-new memory recognition task. A support vector machinemodel is constructed to discriminate between normal andmoderate/severe TBI individuals using Tsallis entropies as features. Numerical analyses of 30 records (15 normal and 15 TBI) show amaximum discrimination accuracy of 93% (p-value = 7.8557E-5) using four features. These results suggest the potential of scalp EEG as an efficacious method for noninvasive diagnosis of TBI.
C1 [McBride, J.; Zhao, X.] Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.
[Nichols, T.; Munro, N.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Vagnini, V.; Jiang, Y.] Univ Kentucky, Coll Med, Dept Behav Sci, Lexington, KY 40536 USA.
[Berry, D.] Univ Kentucky, Dept Psychol, Lexington, KY 40536 USA.
RP Zhao, X (reprint author), Univ Tennessee, Dept Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.
EM jmcbrid4@utk.edu; xzhao9@utk.edu; nicholstl@ornl.gov;
tory.vagnini@gmail.com; munronb@ornl.gov; dtrb@pop.uky.edu;
yjiang@uky.edu
RI Zhao, Xiaopeng/A-4419-2008
OI Zhao, Xiaopeng/0000-0003-1207-5379
FU National Science Foundation [CMMI-0845753]; Department of Behavioral
Science, University of Kentucky College of Medicine
FX Manuscript received May 22, 2012; revised July 20, 2012 and September 1,
2012; accepted September 23, 2012. Date of publication October 10, 2012;
date of current version December 14, 2012. This work was supported in
part by the National Science Foundation under Grant CMMI-0845753 and in
part by a pilot grant from the Department of Behavioral Science,
University of Kentucky College of Medicine. Asterisk indicates
corresponding author.
NR 30
TC 8
Z9 8
U1 0
U2 10
PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
PI PISCATAWAY
PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
SN 0018-9294
EI 1558-2531
J9 IEEE T BIO-MED ENG
JI IEEE Trans. Biomed. Eng.
PD JAN
PY 2013
VL 60
IS 1
BP 90
EP 96
DI 10.1109/TBME.2012.2223698
PN 1
PG 7
WC Engineering, Biomedical
SC Engineering
GA 062CV
UT WOS:000312897600012
PM 23070292
ER
PT J
AU McCloy, JS
Korolev, K
Crum, JV
Afsar, MN
AF McCloy, John S.
Korolev, Konstantin
Crum, Jarrod V.
Afsar, Mohammed N.
TI Millimeter-Wave Absorption as a Quality Control Tool for M-Type
Hexaferrite Nanopowders
SO IEEE TRANSACTIONS ON MAGNETICS
LA English
DT Article
DE Absorbing media; ferrimagnetic materials; gyromagnetism; magnetic
anisotropy; millimeter wave measurements
ID COMPLEX MAGNETIC-PERMEABILITY; BARIUM FERRITE; FERROMAGNETIC-RESONANCE;
SINGLE CRYSTALS; NANOPARTICLES; ANISOTROPY; PARTICLES; ABSORBER;
PERMITTIVITY; FERRIMAGNETS
AB Millimeter wave (MMW) absorption measurements have been conducted on commercial samples of large (micrometer-sized) and small (nanometer-sized) particles of and using a quasi-optical MMW spectrometer and a series of backwards wave oscillators encompassing the 30-120 GHz range. Effective anisotropy of the particles calculated from the resonant absorption frequency indicates lower overall anisotropy in the nano-particles. Due to their high magnetocrystalline anisotropy, both and are expected to have spin resonances in the 45-55 GHz range. Several of the sampled powders did not have MMW absorptions, so they were further investigated by DC magnetization and x-ray diffraction to assess magnetic behavior and structure. The samples with absent MMW absorption contained primarily iron oxides, suggesting that MMWabsorption could be used for quality control in hexaferrite powder manufacture.
C1 [McCloy, John S.; Crum, Jarrod V.] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Korolev, Konstantin; Afsar, Mohammed N.] Tufts Univ, Dept Elect & Comp Engn, Medford, MA 02155 USA.
[Korolev, Konstantin] Extremely High Frequency Med & Tech Assoc, Moscow 125009, Russia.
RP McCloy, JS (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM john.mc-cloy@pnl.gov
RI Afsar, Mohammed/H-5930-2013; McCloy, John/D-3630-2013
OI McCloy, John/0000-0001-7476-7771
FU Defense Threat Reduction Agency, U.S. Department of Defense [IACRO
10-4951I]; U.S. Department of Energy by Battelle [DE-AC05-76RL01830]
FX The authors would like to thank A. Goel for help with the XRD and B.
Johnson for the SEM. This work was supported in part by the Defense
Threat Reduction Agency, U.S. Department of Defense, IACRO 10-4951I. The
Pacific Northwest National Laboratory (PNNL) is operated for the U.S.
Department of Energy by Battelle under Contract DE-AC05-76RL01830.
NR 42
TC 1
Z9 2
U1 3
U2 25
PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
PI PISCATAWAY
PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
SN 0018-9464
J9 IEEE T MAGN
JI IEEE Trans. Magn.
PD JAN
PY 2013
VL 49
IS 1
BP 546
EP 551
DI 10.1109/TMAG.2012.2208651
PN 3
PG 6
WC Engineering, Electrical & Electronic; Physics, Applied
SC Engineering; Physics
GA 061FD
UT WOS:000312832700011
ER
PT J
AU Bachovchin, KD
Hoburg, JF
Post, RF
AF Bachovchin, Kevin D.
Hoburg, James F.
Post, Richard F.
TI Stable Levitation of a Passive Magnetic Bearing
SO IEEE TRANSACTIONS ON MAGNETICS
LA English
DT Article
DE Halbach array stabilizer; magnetic bearings; magnetic levitation;
magnetization surface charge
ID FIELDS; FORCES
AB A design for a passive magnetic bearing system that can stably levitate a rotor in all directions is described. The bearing system consists of levitation magnets coupled with a Halbach array stabilizer, which induces currents in stabilization coils, in order to overcome the inherent instability of a system composed only of permanent magnets. The levitation magnet system consists of two pairs of annular ring magnets which provide an upward magnetic levitation force to counteract the downward gravitational force of the rotor. The Halbach array stabilizer consists of two stabilization coils shifted in angular position with respect to one another and centered in the vertical direction between two rotating Halbach arrays. Magnetic fields from permanent magnets are calculated using superposition of fields due to patches of magnetization charge at surfaces where the magnetization is discontinuous. Induced currents in the stabilization coils are calculated by computing the time derivative of the magnetic flux through those coils. Magnetic forces on the rotor are computed using a superposition of forces on each patch of magnetization charge. The entire magnetic bearing system, consisting of both the levitation magnets and the Halbach array stabilizer, is stable to both vertical and lateral displacements. Results are compared with a simpler straightened approximation of the Halbach array stabilizer.
C1 [Bachovchin, Kevin D.; Hoburg, James F.] Carnegie Mellon Univ, Dept Elect & Comp Engn, Pittsburgh, PA 15213 USA.
[Post, Richard F.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Bachovchin, KD (reprint author), Carnegie Mellon Univ, Dept Elect & Comp Engn, Pittsburgh, PA 15213 USA.
EM kbachovc@andrew.cmu.edu
FU U.S. Department of Energy, National Nuclear Security Administration
[DE-AC52-07NA27344]
FX Lawrence Livermore National Laboratory is operated by Lawrence Livermore
National Security, LLC, for the U.S. Department of Energy, National
Nuclear Security Administration under Contract DE-AC52-07NA27344.
NR 14
TC 28
Z9 30
U1 4
U2 37
PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
PI PISCATAWAY
PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
SN 0018-9464
J9 IEEE T MAGN
JI IEEE Trans. Magn.
PD JAN
PY 2013
VL 49
IS 1
BP 609
EP 617
DI 10.1109/TMAG.2012.2209123
PN 3
PG 9
WC Engineering, Electrical & Electronic; Physics, Applied
SC Engineering; Physics
GA 061FD
UT WOS:000312832700020
ER
PT J
AU Chard, K
Bubendorfer, K
AF Chard, Kyle
Bubendorfer, Kris
TI High Performance Resource Allocation Strategies for Computational
Economies
SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS
LA English
DT Article
DE Economic resource allocation; utility computing; cloud computing; Grid
computing
ID OVERBOOKING; AUCTIONS; INTERNET; MARKET; TIME
AB Utility computing models have long been the focus of academic research, and with the recent success of commercial cloud providers, computation and storage is finally being realized as the fifth utility. Computational economies are often proposed as an efficient means of resource allocation, however adoption has been limited due to a lack of performance and high overheads. In this paper, we address the performance limitations of existing economic allocation models by defining strategies to reduce the failure and reallocation rate, increase occupancy and thereby increase the obtainable utilization of the system. The high-performance resource utilization strategies presented can be used by market participants without requiring dramatic changes to the allocation protocol. The strategies considered include overbooking, advanced reservation, just-in-time bidding, and using substitute providers for service delivery. The proposed strategies have been implemented in a distributed metascheduler and evaluated with respect to Grid and cloud deployments. Several diverse synthetic workloads have been used to quantity both the performance benefits and economic implications of these strategies.
C1 [Chard, Kyle] Univ Chicago, Computat Inst, Chicago, IL 60637 USA.
[Chard, Kyle] Argonne Natl Lab, Chicago, IL 60637 USA.
[Bubendorfer, Kris] Victoria Univ Wellington, Sch Engn & Comp Sci, Wellington 6140, New Zealand.
RP Chard, K (reprint author), Univ Chicago, Computat Inst, 5735 S Ellis Ave, Chicago, IL 60637 USA.
EM kyle@ci.uchicago.edu; kris.bubendorfer@ecs.vuw.ac.nz
NR 26
TC 12
Z9 15
U1 0
U2 25
PU IEEE COMPUTER SOC
PI LOS ALAMITOS
PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA
SN 1045-9219
J9 IEEE T PARALL DISTR
JI IEEE Trans. Parallel Distrib. Syst.
PD JAN
PY 2013
VL 24
IS 1
BP 72
EP 84
DI 10.1109/TPDS.2012.102
PG 13
WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic
SC Computer Science; Engineering
GA 061GV
UT WOS:000312837400007
ER
PT J
AU Li, D
de Supinski, BR
Schulz, M
Nikolopoulos, DS
Cameron, KW
AF Li, Dong
de Supinski, Bronis R.
Schulz, Martin
Nikolopoulos, Dimitrios S.
Cameron, Kirk W.
TI Strategies for Energy-Efficient Resource Management of Hybrid
Programming Models
SO IEEE TRANSACTIONS ON PARALLEL AND DISTRIBUTED SYSTEMS
LA English
DT Article
DE Power management; hybrid parallel programming models; dynamic
concurrency throttling; dynamic voltage and frequency scaling
AB Many scientific applications are programmed using hybrid programming models that use both message passing and shared memory, due to the increasing prevalence of large-scale systems with multicore, multisocket nodes. Previous work has shown that energy efficiency can be improved using software-controlled execution schemes that consider both the programming model and the power-aware execution capabilities of the system. However, such approaches have focused on identifying optimal resource utilization for one programming model, either shared memory or message passing, in isolation. The potential solution space, thus the challenge, increases substantially when optimizing hybrid models since the possible resource configurations increase exponentially. Nonetheless, with the accelerating adoption of hybrid programming models, we increasingly need improved energy efficiency in hybrid parallel applications on large-scale systems. In this work, we present new software-controlled execution schemes that consider the effects of dynamic concurrency throttling (DCT) and dynamic voltage and frequency scaling (DVFS) in the context of hybrid programming models. Specifically, we present predictive models and novel algorithms based on statistical analysis that anticipate application power and time requirements under different concurrency and frequency configurations. We apply our models and methods to the NPB MZ benchmarks and selected applications from the ASC Sequoia codes. Overall, we achieve substantial energy savings (8.74 percent on average and up to 13.8 percent) with some performance gain (up to 7.5 percent) or negligible performance loss.
C1 [Li, Dong] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[de Supinski, Bronis R.; Schulz, Martin] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
[Nikolopoulos, Dimitrios S.] Queens Univ Belfast, Sch Elect Elect Engn & Comp Sci, Belfast BT9 5BN, Antrim, North Ireland.
[Nikolopoulos, Dimitrios S.] Fdn Res & Technol Hellas, Inst Comp Sci FORTH ICS, Hellas, Greece.
[Cameron, Kirk W.] Virginia Polytech Inst & State Univ, Dept Comp Sci, Blacksburg, VA 24060 USA.
RP Li, D (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd,Bldg 5100,MS-6173, Oak Ridge, TN 37831 USA.
EM lid1@ornl.gov; desupinski1@llnl.gov; schulz6@llnl.gov; dsn@ics.forth.gr;
cameron@cs.vt.edu
FU European Commission under the I-CORES [224759]; US National Science
Foundation (NSF) [CNS-0905187, CNS-0910784, CCF-0848670, CNS-0709025,
CNS-0720750]; US Department of Energy (DOE) by Lawrence Livermore
National Laboratory [DEAC52-07NA27344]; U.S. Government
[DE-AC05-00OR22725]
FX This work has been partially supported by the European Commission under
the I-CORES project (FP7 MCFIRG Contract #224759) and by the US National
Science Foundation (NSF) (CNS-0905187, CNS-0910784, CCF-0848670,
CNS-0709025, CNS-0720750). Portions of this work were performed under
the auspices of the US Department of Energy (DOE) by Lawrence Livermore
National Laboratory under Contract DEAC52-07NA27344 (LLNL-JRNL-XXXXXX).
The paper has been authored, in part, by Oak Ridge National Laboratory,
which is managed by UT-Battelle, LLC under Contract #DE-AC05-00OR22725
to the U.S. Government. Accordingly, the US Government retains a
nonexclusive, royalty-free license to publish or reproduce the published
form of this contribution, or allow others to do so, for US Government
purposes.
NR 28
TC 19
Z9 19
U1 0
U2 14
PU IEEE COMPUTER SOC
PI LOS ALAMITOS
PA 10662 LOS VAQUEROS CIRCLE, PO BOX 3014, LOS ALAMITOS, CA 90720-1314 USA
SN 1045-9219
EI 1558-2183
J9 IEEE T PARALL DISTR
JI IEEE Trans. Parallel Distrib. Syst.
PD JAN
PY 2013
VL 24
IS 1
BP 144
EP 157
DI 10.1109/TPDS.2012.95
PG 14
WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic
SC Computer Science; Engineering
GA 061GV
UT WOS:000312837400013
ER
PT J
AU Einstein, DR
Kuprat, AP
Jiao, XM
Carson, JP
Einstein, DM
Jacob, RE
Corley, RA
AF Einstein, Daniel R.
Kuprat, Andrew P.
Jiao, Xiangmin
Carson, James P.
Einstein, David M.
Jacob, Richard E.
Corley, Richard A.
TI An efficient algorithm for mapping imaging data to 3D unstructured grids
in computational biomechanics
SO INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN BIOMEDICAL ENGINEERING
LA English
DT Article
DE multiscale modeling; imaging; computed tomography; MRI; histology
ID MOUSE-BRAIN; LUNG; SIMULATION; RESOLUTION; AIRWAYS; MODELS; ATLAS; FLOW
AB Geometries for organ scale and multiscale simulations of organ function are now routinely derived from imaging data. However, medical images may also contain spatially heterogeneous information other than geometry that are relevant to such simulations either as initial conditions or in the form of model parameters. In this manuscript, we present an algorithm for the efficient and robust mapping of such data to imaging-based unstructured polyhedral grids in parallel. We then illustrate the application of our mapping algorithm to three different mapping problems: (i) the mapping of MRI diffusion tensor data to an unstructured ventricular grid; (ii) the mapping of serial cyrosection histology data to an unstructured mouse brain grid; and (iii) the mapping of computed tomography-derived volumetric strain data to an unstructured multiscale lung grid. Execution times and parallel performance are reported for each case. Copyright (C) 2012 John Wiley & Sons, Ltd.
C1 [Einstein, Daniel R.; Kuprat, Andrew P.; Carson, James P.; Jacob, Richard E.; Corley, Richard A.] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Jiao, Xiangmin] SUNY Stony Brook, Dept Appl Math & Stat, Stony Brook, NY 11794 USA.
[Einstein, David M.] Univ Massachusetts, Lowell, MA USA.
RP Einstein, DR (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM daniel.einstein@pnnl.gov
OI Jiao, Xiangmin/0000-0002-7111-9813; Kuprat, Andrew/0000-0003-4159-918X
FU National Institutes of Health Bioengineering Research [R01-HL073598];
DOE LDRD [90001]
FX We gratefully acknowledge Dr. Edward Hsu for the cardiac DTI data. We
also thank Stewart J. Mosso for providing the FORTRAN 90 subroutines
PLANEPOLYINT3D and VOLMPOLY3D. This work was financially supported by
the National Institutes of Health Bioengineering Research Partnership
Grant R01-HL073598 (Richard A. Corley, PI) and by DOE LDRD 90001
(Kerstin Kleese-Van Dam, PI).
NR 35
TC 0
Z9 0
U1 1
U2 19
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 2040-7939
J9 INT J NUMER METH BIO
JI Int. J. Numer. Meth. Biomed.
PD JAN
PY 2013
VL 29
IS 1
BP 1
EP 16
DI 10.1002/cnm.2489
PG 16
WC Engineering, Biomedical; Mathematical & Computational Biology;
Mathematics, Interdisciplinary Applications
SC Engineering; Mathematical & Computational Biology; Mathematics
GA 065AC
UT WOS:000313117500001
PM 23293066
ER
PT J
AU Chou, YS
Stevenson, JW
Choi, JP
AF Chou, Yeong-Shyung
Stevenson, Jeffry W.
Choi, Jung-Pyung
TI Evaluation of a Single Cell and Candidate Materials with High Water
Content Hydrogen in a Generic Solid Oxide Fuel Cell Stack Test Fixture,
Part II: Materials and Interface Characterization
SO INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY
LA English
DT Article
ID FERRITIC STAINLESS-STEEL; SOFC CATHODE DEGRADATION; NI-YSZ ANODE;
INTERCONNECT APPLICATIONS; CHEMICAL COMPATIBILITY; CONTAINING ALLOY;
SEALING GLASSES; PERFORMANCE; ELECTRODES
AB A generic solid oxide fuel cell (SOFC) test fixture was developed to evaluate candidate materials under realistic operating conditions. A commercial 50 mm x 50 mm NiO-YSZ anode-supported thin YSZ electrolyte cell with lanthanum strontium manganite (LSM)/YSZ cathode was tested to evaluate the stability of candidate materials. The cell was tested in two stages at 800 degrees C: stage I with low ( 3% H2O) humidity and stage II with high ( 30% H2O) humidity hydrogen fuel in constant voltage or constant current mode. Part I of the work, published previously, provided information regarding the generic test fixture design, materials, cell performance, and optical post-mortem analysis. In part II, detailed microstructure and interfacial characterizations are reported regarding the SOFC candidate materials: (Mn,Co)-spinel conductive coating, alumina coating for sealing area, ferritic stainless steel interconnect, refractory sealing glass, and their interactions with each other. Overall, the (Mn,Co)-spinel coating was very effective in minimizing Cr migration. No Cr was identified in the cathode after 1720 h at 800 degrees C. Aluminization of metallic interconnects also proved to be chemically compatible with alkaline-earth silicate sealing glass. The details of interfacial reaction and microstructure development are discussed.
C1 [Chou, Yeong-Shyung; Stevenson, Jeffry W.; Choi, Jung-Pyung] Pacific NW Natl Lab, Energy & Efficiency Div, Richland, WA 99354 USA.
RP Chou, YS (reprint author), Pacific NW Natl Lab, Energy & Efficiency Div, K2-44,POB 999, Richland, WA 99354 USA.
EM yeong-shyung.chou@pnl.gov
FU US Department of Energy's Solid-State Energy Conversion Alliance (SECA)
Core Technology Program; US Department of Energy [DE-AC06-76RLO 1830]
FX The authors thank S. Carlson for SEM sample preparation, and J. Coleman
for SEM analysis. This work summarized in this article was funded by the
US Department of Energy's Solid-State Energy Conversion Alliance (SECA)
Core Technology Program. The authors also thank Wayne Surdoval and
Briggs White from NETL for helpful discussions. Pacific Northwest
National Laboratory is operated by Battelle Memorial Institute for the
US Department of Energy under Contract no. DE-AC06-76RLO 1830.
NR 29
TC 3
Z9 3
U1 2
U2 36
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1546-542X
J9 INT J APPL CERAM TEC
JI Int. J. Appl. Ceram. Technol.
PD JAN-FEB
PY 2013
VL 10
IS 1
BP 97
EP 106
DI 10.1111/j.1744-7402.2012.02753.x
PG 10
WC Materials Science, Ceramics
SC Materials Science
GA 063JC
UT WOS:000312992100013
ER
PT J
AU Portune, AR
Hilton, CD
AF Portune, Andrew R.
Hilton, Corydon D.
TI Determination of Uncertainty in Transition Velocity Estimates for
Ceramic Materials
SO INTERNATIONAL JOURNAL OF APPLIED CERAMIC TECHNOLOGY
LA English
DT Article
ID INTERFACE DEFEAT; PENETRATION; PROJECTILES
AB The uncertainty of transition velocity estimates made for five armor ceramic materials was quantified by applying Bayesian hypothesis testing to the McCauley Wilantewicz method. Likelihood functions of the ceramic plasticity parameter and estimated transition velocity for each material were determined through analysis of loadhardness probability spaces. Parameters of these functions were analyzed to quantify variability in expected material performance. The applied statistical methodology enabled formation of probability of penetration curves that indicated how the certainty of interface defeat varied as a function of impact velocity. Qualitative and quantitative analysis of results increases the utility of the McCauley Wilantewicz method as a screening tool for ceramic materials by providing additional information regarding the variability of expected material performance. Information revealed by this statistical approach could potentially be harnessed to drive future material development by indicating microstructural states more likely to result in desirable material behavior.
C1 [Portune, Andrew R.; Hilton, Corydon D.] ORISE, Aberdeen, MD 21005 USA.
RP Portune, AR (reprint author), ORISE, Aberdeen, MD 21005 USA.
EM aportune@gmail.com
FU U.S. Army Research Laboratory; U.S. Department of Energy; USARL
FX This research was supported in part by an appointment to the
Postgraduate Research Participation Program at the U.S. Army Research
Laboratory administered by the Oak Ridge Institute for Science and
Education through an interagency agreement between the U.S. Department
of Energy and USARL.
NR 11
TC 2
Z9 2
U1 0
U2 9
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1546-542X
J9 INT J APPL CERAM TEC
JI Int. J. Appl. Ceram. Technol.
PD JAN-FEB
PY 2013
VL 10
IS 1
BP 107
EP 113
DI 10.1111/j.1744-7402.2012.02807.x
PG 7
WC Materials Science, Ceramics
SC Materials Science
GA 063JC
UT WOS:000312992100014
ER
PT J
AU Kobayashi, H
Lorente, S
Anderson, R
Bejan, A
AF Kobayashi, H.
Lorente, S.
Anderson, R.
Bejan, A.
TI Trees and serpentines in a conducting body
SO INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
LA English
DT Article
DE Constructal; Tree structure; Vascular design; Dendritic; Ground heat
pump; Evolutionary design
ID GROUND HEAT-EXCHANGERS; CONSTRUCTAL LAW; PUMP SYSTEMS; OPERATION;
EVOLUTION; DESIGN; ENERGY; WELLS
AB Here we document comparatively the performance of three flow architectures for heat transfer between a buried flow structure and a conducting medium: trees with Y-shaped bifurcations, trees with T-shaped bifurcations, and classical U-shaped and serpentine designs. The competing designs occupy the same volume fraction. The tree architectures have up to four levels of bifurcation (N). We found that the heat transfer performance depends greatly on the flow configuration. The tree shaped designs yield improvements in heat transfer density as N increases from 0 to 4. The Y-shaped design is the best of the three architectures. The scale analysis of tree-in-solid heat transfer anticipates correctly the key features of the thermal performance of the architecture. The paper also shows that the tree architecture, which is derived from minimizing flow resistance, also has the property that it distributes uniformly the flow resistance time throughout the structure. This is true for both laminar and turbulent flow. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Kobayashi, H.; Bejan, A.] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC 27708 USA.
[Kobayashi, H.] Ajinomoto Co Inc, R&D Planning Dept, Chuo Ku, Tokyo 1048315, Japan.
[Lorente, S.] Univ Toulouse, INSA, Lab Mat & Durabil Construct, F-31077 Toulouse 04, France.
[Anderson, R.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Bejan, A (reprint author), Duke Univ, Dept Mech Engn & Mat Sci, Box 90300, Durham, NC 27708 USA.
EM abejan@duke.edu
FU Ajinomoto Co., Inc.; National Renewable Energy Laboratory, Golden,
Colorado, USA [XXL-1-40325-01]
FX We thank Ajinomoto Co., Inc. for supporting Mr. H. Kobayashi's work at
Duke University. Profs. Bejan and Lorente's work was supported by a
subcontract (XXL-1-40325-01) from the National Renewable Energy
Laboratory, Golden, Colorado, USA.
NR 23
TC 8
Z9 8
U1 0
U2 21
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0017-9310
J9 INT J HEAT MASS TRAN
JI Int. J. Heat Mass Transf.
PD JAN 1
PY 2013
VL 56
IS 1-2
BP 488
EP 494
DI 10.1016/j.ijheatmasstransfer.2012.09.012
PG 7
WC Thermodynamics; Engineering, Mechanical; Mechanics
SC Thermodynamics; Engineering; Mechanics
GA 058HR
UT WOS:000312625200047
ER
PT J
AU Bojanowski, C
Kwasniewski, L
Wekezer, JW
AF Bojanowski, Cezary
Kwasniewski, Leslaw
Wekezer, Jerry W.
TI Comprehensive rollover testing of paratransit buses
SO INTERNATIONAL JOURNAL OF HEAVY VEHICLE SYSTEMS
LA English
DT Article
DE rollover test; UN-ECE Regulation 66; ECE-R66; crashworthiness;
paratransit bus; finite element analysis; heavy vehicle systems
AB The paper presents verification and validation procedures for the originally developed FE model of a paratransit bus, which was built for rollover test simulation. Verification of the FE model is primarily performed through analysis of the energy balance during rollover test. Series of validation experiments were designed and performed in hierarchical (multi-scale) manner. The verified and validated FE model was used to perform sensitivity analysis of the bus response to changes in material properties as well as initial conditions of the test. A measure named Deformation Index (DI) was proposed as a new quantifier of the overall deformation for easier interpretation and comparison of the rollover test results. Safety margin of the bus is estimated based on this new concept.
C1 [Bojanowski, Cezary] Argonne Natl Lab, Div Energy Syst, Transportat Res & Anal Comp Ctr, Argonne, IL 60439 USA.
[Kwasniewski, Leslaw] Warsaw Univ Technol, Dept Civil Engn, PL-00637 Warsaw, Poland.
[Wekezer, Jerry W.] FAMU FSU Coll, Dept Civil & Environm Engn, Tallahassee, FL 32310 USA.
RP Bojanowski, C (reprint author), Argonne Natl Lab, Div Energy Syst, Transportat Res & Anal Comp Ctr, 9700 S Cass Ave,Bldg 222, Argonne, IL 60439 USA.
EM cbojanowski@anl.gov; l.kwasniewski@il.pw.edu.pl; jwekezer@fsu.edu
FU Transit Office of FDOT; FSU Project [018679]; FDOT project [BDD 30];
Federal Transit Administration (FTA) [FL-26-7103-00, FL-26-7103-01,
FL-26-7103.2009.1]
FX The study reported in this paper was supported by a grant from the
Transit Office of the FDOT titled: "Crashworthiness Assessment of
Paratransit Buses", FSU Project No. 018679, FDOT project BDD 30.
Opinions and views expressed in this paper are those of the authors and
not necessarily those of the sponsoring agency. The authors would like
to express their appreciation for this generous support and wish to
acknowledge the assistance and support from Robert Westbrook and Erin
Schepers, the Project Managers.; This work was partially supported by
the Federal Transit Administration (FTA) under the Cooperative
Agreements No. FL-26-7103-00 and FL-26-7103-01 (Final Report No.
FL-26-7103.2009.1) with Mr. Roy Chen as a Project Manager. Computing
resources were made available by the Transportation Research and
Analysis Computing Center, Energy Systems Division, Argonne National
Laboratory and by High Performance Computing at the Florida State
University free of charge. This support is also appreciated.
NR 19
TC 1
Z9 1
U1 2
U2 12
PU INDERSCIENCE ENTERPRISES LTD
PI GENEVA
PA WORLD TRADE CENTER BLDG, 29 ROUTE DE PRE-BOIS, CASE POSTALE 856, CH-1215
GENEVA, SWITZERLAND
SN 1744-232X
J9 INT J HEAVY VEH SYST
JI Int. J. Heavy Veh. Syst.
PY 2013
VL 20
IS 1
BP 76
EP 98
DI 10.1504/IJHVS.2013.051103
PG 23
WC Engineering, Mechanical; Transportation Science & Technology
SC Engineering; Transportation
GA 059PN
UT WOS:000312717600005
ER
PT J
AU Crawford, CL
Fugate, GA
Cable-Dunlap, PR
Wall, NA
Siems, WF
Hill, HH
AF Crawford, Christina L.
Fugate, Glenn A.
Cable-Dunlap, Paula R.
Wall, Nathalie A.
Siems, William F.
Hill, Herbert H., Jr.
TI The novel analysis of uranyl compounds by electrospray-ion mobility-mass
spectrometry
SO INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
LA English
DT Article
DE IMS; Electrospray ionization; Uranyl; MS; Forensics
ID COLLISION-INDUCED DISSOCIATION; AGENT DEGRADATION-PRODUCTS;
LASER-INDUCED FLUORESCENCE; GAS-PHASE; IONIZATION; COMPLEXES; TIME;
SPECIATION; EXPLOSIVES; ESI
AB This study relates the first mass identification of mobility peaks associated with uranyl species. These uranyl species were introduced into the gas phase by electrospray ionization and detected by ion mobility-mass spectrometry (IM-MS) to obtain rapid chemical information from uranyl compounds. Uranyl compound analysis in nuclear forensic science is typically performed using alpha, gamma, and mass spectrometry after extensive sample preparation and purification. Although providing highly sensitive isotopic and concentration information, these methods do not provide chemical information during the initial stages of analysis. Ion mobility spectrometry, when coupled with mass spectrometry, provides chemical information, including mass-identified mobility values, for analyte identification. In this study, uranyl compounds were detected in both the positive and negative ionization modes by electrosprayion mobility-time of flight mass spectrometry (ESI-IM-TOFMS). The results showed that the sample type influenced the analyte ions that formed in the negative mode and that ESI solvent composition was the main factor that influenced analyte ion formation in the positive mode analysis. These results indicate that ESI-IM-TOFMS can be used to obtain rapid, chemical information for the initial analysis of a sample containing uranyl compounds. (c) 2012 Elsevier B.V. All rights reserved.
C1 [Crawford, Christina L.; Wall, Nathalie A.; Siems, William F.; Hill, Herbert H., Jr.] Washington State Univ, Dept Chem, Pullman, WA 99164 USA.
[Fugate, Glenn A.] Savannah River Natl Lab, Aiken, SC 29808 USA.
[Cable-Dunlap, Paula R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Hill, HH (reprint author), Washington State Univ, Dept Chem, POB 644630, Pullman, WA 99164 USA.
EM hhhill@wsu.edu
RI Fugate, Glenn/O-9752-2016
OI Fugate, Glenn/0000-0001-7100-690X
FU National Nuclear Security Administration [SR-09-266-PD01]
FX This work was supported by the National Nuclear Security Administration
under contract SR-09-266-PD01.
NR 49
TC 4
Z9 4
U1 3
U2 51
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1387-3806
J9 INT J MASS SPECTROM
JI Int. J. Mass Spectrom.
PD JAN 1
PY 2013
VL 333
BP 21
EP 26
DI 10.1016/j.ijms.2012.08.004
PG 6
WC Physics, Atomic, Molecular & Chemical; Spectroscopy
SC Physics; Spectroscopy
GA 060EN
UT WOS:000312759400004
ER
PT J
AU Barabash, RI
AF Barabash, Rozaliya I.
TI Diffraction Across the Length Scale
SO JOM
LA English
DT Article
ID RAY; MICROSCOPY
C1 Oak Ridge Natl Lab, MST Div, Oak Ridge, TN 37831 USA.
RP Barabash, RI (reprint author), Oak Ridge Natl Lab, MST Div, Oak Ridge, TN 37831 USA.
EM barabashr@ornl.gov
NR 10
TC 0
Z9 0
U1 0
U2 10
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1047-4838
J9 JOM-US
JI JOM
PD JAN
PY 2013
VL 65
IS 1
BP 18
EP 20
DI 10.1007/s11837-012-0500-4
PG 3
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering; Mineralogy; Mining & Mineral Processing
SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy;
Mining & Mineral Processing
GA 064HJ
UT WOS:000313064500003
ER
PT J
AU Yu, ZZ
Barabash, R
Barabash, O
Liu, WJ
Feng, ZL
AF Yu, Zhenzhen
Barabash, Rozaliya
Barabash, Oleg
Liu, Wenjun
Feng, Zhili
TI Microscopic Deformation in Individual Grains in an Advanced
High-Strength Steel
SO JOM
LA English
DT Article
ID DUAL-PHASE STEELS; NI-BASED SUPERALLOY; X-RAY; BEHAVIOR; FERRITE;
STRESS; DISLOCATIONS; DIFFRACTION; MARTENSITE
AB In situ synchrotron microbeam x-ray diffraction experiments were carried out to study the microscopic deformation within individual ferrite grains in a martensite/ferrite dual-phase steel (DP980) under incremental tensile loading. The differential aperture x-ray microscopy technique was used to resolve the strain variations as a function of depth up to 100 mu m deep from the sample surface. The highly inhomogeneous distributions of the lattice strain, which is associated with the elastic deformation and stresses inside the grains, were determined by means of monochromatic energy diffraction, whereas insights to the plastic deformation were revealed by polychromatic energy diffraction.
C1 [Yu, Zhenzhen; Barabash, Rozaliya; Feng, Zhili] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Barabash, Oleg] Univ Tennessee, Knoxville, TN 37996 USA.
[Liu, Wenjun] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Yu, ZZ (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
EM fengz@ornl.gov
RI Feng, Zhili/H-9382-2012
OI Feng, Zhili/0000-0001-6573-7933
FU U.S. Department of Energy (DOE), Assistant Secretary for Energy
Efficiency and Renewable Energy, Office of Vehicle Technologies as part
of the Lightweight Materials Program; DOE Basic Energy Sciences,
Materials Sciences and Engineering Division [DE-AC05-00OR22725];
UT-Battelle, LLC; U. S. Department of Energy, Office of Science, Office
of Basic Energy Sciences [DE-AC02-06CH11357]
FX This research was sponsored by the U.S. Department of Energy (DOE),
Assistant Secretary for Energy Efficiency and Renewable Energy, Office
of Vehicle Technologies as part of the Lightweight Materials Program,
and by the DOE Basic Energy Sciences, Materials Sciences and Engineering
Division, under Contract DE-AC05-00OR22725 with UT-Battelle, LLC. The
work benefited from the use of the Advanced Photon Source, supported by
the U. S. Department of Energy, Office of Science, Office of Basic
Energy Sciences, under Contract No. DE-AC02-06CH11357. The authors
acknowledge the assistance of Dongxiao Qiao of Oak Ridge National
Laboratory in DIC data analysis and Wei Wu of the University of
Tennessee in supporting the experiment.
NR 20
TC 9
Z9 9
U1 0
U2 29
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1047-4838
J9 JOM-US
JI JOM
PD JAN
PY 2013
VL 65
IS 1
BP 21
EP 28
DI 10.1007/s11837-012-0494-y
PG 8
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering; Mineralogy; Mining & Mineral Processing
SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy;
Mining & Mineral Processing
GA 064HJ
UT WOS:000313064500004
ER
PT J
AU McIntyre, NS
Barabash, RI
Qin, J
Kunz, M
Tamura, N
Bei, H
AF McIntyre, N. S.
Barabash, R. I.
Qin, J.
Kunz, M.
Tamura, N.
Bei, H.
TI Acquisition, Sharing, and Processing of Large Data Sets for Strain
Imaging: An Example of an Indented Ni3Al/Mo Composite
SO JOM
LA English
DT Article
ID X-RAY MICRODIFFRACTION; DISLOCATIONS
AB The local effects of stress from a mechanical indentation have been studied on a Ni3Al single crystal containing submicron inclusions of molybdenum fibers. X-ray microdiffraction (PXM) was used to measure elastic and plastic deformations near the indents. An analysis of freshly acquired massive sets of PXM data has been carried out over the Science Studio network using parallel processing software called FOXMAS. This network and the FOXMAS software have greatly improved the efficiency of the data processing task. The analysis was successfully applied to study lattice orientation distribution and strain tensor components for both the Ni3Al and the Mo phases, particularly around eight indents patterned at the longitudinal section of the alloy.
C1 [McIntyre, N. S.; Qin, J.] Univ Western Ontario, London, ON N6A 5B7, Canada.
[Barabash, R. I.; Bei, H.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Kunz, M.; Tamura, N.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP McIntyre, NS (reprint author), Univ Western Ontario, London, ON N6A 5B7, Canada.
EM smcintyr@uwo.ca
OI Bei, Hongbin/0000-0003-0283-7990
FU U.S. Department of Energy, Basic Energy Sciences, Materials Sciences and
Engineering Division; Network Enabled Platforms project of CANARIE;
Office of Science, Office of Basic Energy Sciences, of the U.S.
Department of Energy [DE-AC02-05CH11231]
FX RB and HB were supported by the U.S. Department of Energy, Basic Energy
Sciences, Materials Sciences and Engineering Division. NSM and JQ were
supported by the Network Enabled Platforms project of CANARIE. The
Advanced Light Source is supported by the Director, Office of Science,
Office of Basic Energy Sciences, of the U.S. Department of Energy under
Contract No. DE-AC02-05CH11231. Mr. Nathaniel Sherry is thanked for
processing assistance.
NR 8
TC 1
Z9 1
U1 0
U2 19
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1047-4838
J9 JOM-US
JI JOM
PD JAN
PY 2013
VL 65
IS 1
BP 29
EP 34
DI 10.1007/s11837-012-0496-9
PG 6
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering; Mineralogy; Mining & Mineral Processing
SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy;
Mining & Mineral Processing
GA 064HJ
UT WOS:000313064500005
ER
PT J
AU Pramanick, A
Wang, XL
AF Pramanick, Abhijit
Wang, Xun-Li
TI Characterization of Magnetoelastic Coupling in Ferromagnetic Shape
Memory Alloys Using Neutron Diffraction
SO JOM
LA English
DT Article
ID NI-MN-GA; FIELD-INDUCED STRAIN; NI2MNGA SINGLE-CRYSTALS; MARTENSITIC
PHASE; MAGNETIC-FIELDS; TRANSFORMATION; DEFORMATION; DEPENDENCE;
ACTUATORS; DYNAMICS
AB Ferromagnetic shape memory alloys (FSMA) are a new class of smart materials with unique properties and applications. The shape memory properties of FSMAs are due to a strong coupling between their elastic and magnetic properties. Understanding the physical origins of magnetoelastic coupling is therefore critical for future materials development and device design. To this end, a thorough study is required of the atomistic and microscopic structural arrangements and how these structural arrangements are related to the orientation of the magnetic moments. The different characterization techniques developed recently to probe these features are reviewed. A special emphasis is placed on in situ techniques such as neutron diffraction through which the microscopic origins of the collective material behavior could be ascertained.
C1 [Pramanick, Abhijit] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA.
[Wang, Xun-Li] City Univ Hong Kong, Dept Phys & Mat Sci, Kowloon, Hong Kong, Peoples R China.
RP Pramanick, A (reprint author), Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA.
EM pramanicka@ornl.gov
RI Pramanick, Abhijit/D-9578-2011; Wang, Xun-Li/C-9636-2010
OI Pramanick, Abhijit/0000-0003-0687-4967; Wang, Xun-Li/0000-0003-4060-8777
NR 58
TC 1
Z9 1
U1 1
U2 49
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1047-4838
J9 JOM-US
JI JOM
PD JAN
PY 2013
VL 65
IS 1
BP 54
EP 64
DI 10.1007/s11837-012-0497-8
PG 11
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering; Mineralogy; Mining & Mineral Processing
SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy;
Mining & Mineral Processing
GA 064HJ
UT WOS:000313064500008
ER
PT J
AU Yu, ZZ
Feng, ZL
Woo, WC
David, S
AF Yu, Zhenzhen
Feng, Zhili
Woo, Wan Chuck
David, Stan
TI Application of In Situ Neutron Diffraction to Characterize Transient
Material Behavior in Welding
SO JOM
LA English
DT Article
ID X-RAY-DIFFRACTION; HIGH-STRENGTH STEELS; RESIDUAL-STRESSES;
PHASE-TRANSFORMATIONS; SYNCHROTRON DIFFRACTION; INTERNAL STRAIN;
ALUMINUM-ALLOY; MG ALLOY; TEXTURE; MICROSTRUCTURE
AB A fundamental understanding of the transient and nonequilibrium material behavior during welding is essential in the pursuit of process control and optimization to produce defect-free, structurally sound, and reliable welds. The deep penetration capability of neutrons into most metallic materials makes neutron diffraction a unique and powerful tool in understanding the material structures and properties. However, the inadequate neutron flux limits its application in time-resolved study of transient material behavior. This article highlights recent developments toward in situ time-resolved neutron diffraction measurement of material behavior during welding with two examples: (I) measurement of the transient temperature and thermal stresses during friction-stir welding of an aluminum alloy and (II) measurement of the solid-state phase transformation behavior of an advanced high-strength steel under thermal conditions comparable to the welding processes. These newly developed experimental approaches can be broadly applied to other welding or thermomechanical processes for time-resolved measurement of the fast-changing material state in structural metals.
C1 [Yu, Zhenzhen; Feng, Zhili; David, Stan] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Woo, Wan Chuck] Korea Atom Energy Res Inst, Div Neutron Sci, Taejon 305353, South Korea.
RP Yu, ZZ (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
EM fengz@ornl.gov
RI Feng, Zhili/H-9382-2012;
OI Feng, Zhili/0000-0001-6573-7933; WOO, Wanchuck/0000-0003-0350-5357
FU Laboratory Directed Research and Development Program of Oak Ridge
National Laboratory; Scientific User Facilities Division, Office of
Basic Energy Sciences, U.S. Department of Energy
FX This research was sponsored by the Laboratory Directed Research and
Development Program of Oak Ridge National Laboratory, managed by
UT-Battelle, LLC, for the U. S. Department of Energy. This work
benefitted from the use of the Lujan Neutron Scattering Center at Los
Alamos National Laboratory, and the Spallation Neutron Source at Oak
Ridge National Laboratory, both of which are sponsored by the Scientific
User Facilities Division, Office of Basic Energy Sciences, U.S.
Department of Energy. The authors thank Drs. Ke An, Xun-Li Wang, and Wei
Zhang of Oak Ridge National Laboratory; Drs. Bjorn Clausen, Thomas
Sisneros, and Donald W. Brown of Los Alamos National Laboratory; for
their support and discussions.
NR 54
TC 1
Z9 1
U1 3
U2 52
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1047-4838
J9 JOM-US
JI JOM
PD JAN
PY 2013
VL 65
IS 1
BP 65
EP 72
DI 10.1007/s11837-012-0495-x
PG 8
WC Materials Science, Multidisciplinary; Metallurgy & Metallurgical
Engineering; Mineralogy; Mining & Mineral Processing
SC Materials Science; Metallurgy & Metallurgical Engineering; Mineralogy;
Mining & Mineral Processing
GA 064HJ
UT WOS:000313064500009
ER
PT J
AU Dashiff, C
Suzuki-Crumly, J
Kracke, B
Britton, L
Moreland, E
AF Dashiff, Carol
Suzuki-Crumly, Julie
Kracke, Beverly
Britton, Lacrecia
Moreland, Elaine
TI Cystic fibrosis-related diabetes in older adolescents: Parental support
and self-management
SO JOURNAL FOR SPECIALISTS IN PEDIATRIC NURSING
LA English
DT Article
DE Adolescent; autonomy support; competence; cystic fibrosis; cystic
fibrosis-related diabetes; parents; self-care; self-management
ID INTRINSIC MOTIVATION; GLYCEMIC CONTROL; CHRONIC ILLNESS; AUTONOMY; CARE;
CHILDREN; COMPETENCE; EPIDEMIOLOGY; CHILDHOOD; ADHERENCE
AB Purpose The purpose of this study was to describe the experience of cystic fibrosis-related diabetes (CFRD), parental support of adolescent self-management, and the relationship of parental autonomy support with disease self-management. Design and Methods Semi-structured interviews and questionnaires were employed in a study conducted with 10 adolescents and their parents. Results Parents and adolescents lacked confidence to manage CFRD. Mothers' autonomy support was associated with adolescents' CFRD competence and cystic fibrosis self-care. Fathers' autonomy support was associated with mothers' reports of adolescent cystic fibrosis self-care. Practice Implications Education about CFRD management and support of adolescent autonomy in disease management is needed.
C1 [Dashiff, Carol; Kracke, Beverly] Univ Alabama Birmingham, Sch Nursing, Birmingham, AL 35294 USA.
[Suzuki-Crumly, Julie] Oak Ridge Associated Univ, Oak Ridge, TN USA.
[Britton, Lacrecia] Childrens Hosp Alabama, Cyst Fibrosis Care Ctr, Birmingham, AL USA.
[Moreland, Elaine] Univ S Carolina, Sch Med, Columbia, SC USA.
RP Dashiff, C (reprint author), Univ Alabama Birmingham, Sch Nursing, Birmingham, AL 35294 USA.
EM carol.dashiff@me.com
FU James Gregory Fleming Cystic Fibrosis Center, University of Alabama at
Birmingham
FX This research was funded by a grant from the James Gregory Fleming
Cystic Fibrosis Center, University of Alabama at Birmingham.
NR 38
TC 3
Z9 3
U1 2
U2 20
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1539-0136
J9 J SPEC PEDIATR NURS
JI J. Spec. Pediatr. Nurs.
PD JAN
PY 2013
VL 18
IS 1
BP 42
EP 53
DI 10.1111/jspn.12010
PG 12
WC Nursing; Pediatrics
SC Nursing; Pediatrics
GA 064ZL
UT WOS:000313114800006
PM 23289454
ER
PT J
AU Ostoja-Starzewski, M
Demmie, PN
Zubelewicz, A
AF Ostoja-Starzewski, M.
Demmie, P. N.
Zubelewicz, A.
TI On Thermodynamic Restrictions in Peridynamics
SO JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME
LA English
DT Article
AB This note examines restrictions imposed by the second law of thermodynamics on peridynamics in both the bond-based and the state-based formulations. Our study was carried out in the framework of thermomechanics with internal variables. In bond-based peridynamics, there are two possible thermomechanical interpretations of the dissipation function. One interpretation only admits a thermodynamic orthogonality of Ziegler, while the other admits powerless forces within a representation theory of Edelen. The latter interpretation is admissible in state-based peridynamics. Since the dissipation function of peridynamics is set up in velocity space, a link to statistical mechanics of irreversible phenomena does not appear possible. [DOI: 10.1115/1.4006945]
C1 [Ostoja-Starzewski, M.] Univ Illinois, Dept Mech Sci & Engn, Inst Condensed Matter Theory, Urbana, IL 61801 USA.
[Ostoja-Starzewski, M.] Univ Illinois, Beckman Inst, Urbana, IL 61801 USA.
[Demmie, P. N.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Zubelewicz, A.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Ostoja-Starzewski, M (reprint author), Univ Illinois, Dept Mech Sci & Engn, Inst Condensed Matter Theory, Urbana, IL 61801 USA.
EM martinos@illinois.edu; pndemmi@sandia.gov; alek@lanl.gov
OI Ostoja-Starzewski, Martin/0000-0002-3493-363X
FU United States Department of Energy [DE-AC04-94AL85000]; Sandia-Defense
Threat Reduction Agency (DTRA) [HDTRA1-08-10-BRCWMD]; Los Alamos
National Laboratory [129493, PBX9502]; National Science Foundation
[CMMI-1030940]
FX Sandia National Laboratories is a multiprogram laboratory operated by
Sandia Corporation, a Lockheed Martin Company, for the United States
Department of Energy under Contract DE-AC04-94AL85000. This research was
made possible by the support from Sandia-Defense Threat Reduction Agency
(DTRA) (Grant HDTRA1-08-10-BRCWMD), the Los Alamos National Laboratory
(Subcontract 129493 for PBX9502), and the National Science Foundation
(Grant CMMI-1030940).
NR 8
TC 1
Z9 1
U1 1
U2 14
PU ASME-AMER SOC MECHANICAL ENG
PI NEW YORK
PA THREE PARK AVE, NEW YORK, NY 10016-5990 USA
SN 0021-8936
J9 J APPL MECH-T ASME
JI J. Appl. Mech.-Trans. ASME
PD JAN
PY 2013
VL 80
IS 1
AR 014502
DI 10.1115/1.4006945
PG 3
WC Mechanics
SC Mechanics
GA 063VF
UT WOS:000313029400031
ER
PT J
AU Liliental-Weber, Z
Dos Reis, R
Levander, AX
Yu, KM
Walukiewicz, W
Novikov, SV
Foxon, CT
AF Liliental-Weber, Z.
Dos Reis, R.
Levander, A. X.
Yu, K. M.
Walukiewicz, W.
Novikov, S. V.
Foxon, C. T.
TI Microstructure of GaN1-xBix
SO JOURNAL OF ELECTRONIC MATERIALS
LA English
DT Article
DE Microstructure; TEM; GaNBi; highly mismatched semiconductors;
absorption; bandgap
ID MOLECULAR-BEAM EPITAXY; ALLOYS; GAAS1-XBIX; BISMUTH; GAP
AB In this paper we describe detailed transmission electron microscopy studies of GaN1-x Bi (x) with 0.05 < x < 0.18 grown by low-temperature molecular beam epitaxy under Ga-rich conditions. Microstructural transformation from columnar growth separated by thin amorphous areas in the films with lowest Bi content (5%) to pseudo-amorphous structure with crystalline grains embedded in the amorphous matrix in the samples with higher Bi content (13% to 18%) was observed. In addition, metallic Bi segregation occurred in the samples with the highest Bi concentration. An abrupt decrease in absorption edge energy is found in samples with higher Bi content.
C1 [Liliental-Weber, Z.; Dos Reis, R.; Levander, A. X.; Yu, K. M.; Walukiewicz, W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Dos Reis, R.] Univ Fed Rio Grande do Sul, Inst Fis, BR-91501970 Porto Alegre, RS, Brazil.
[Levander, A. X.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Novikov, S. V.; Foxon, C. T.] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England.
RP Liliental-Weber, Z (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM z_liliental-weber@lbl.gov
RI dos Reis, Roberto/E-9486-2012; Yu, Kin Man/J-1399-2012; Foundry,
Molecular/G-9968-2014;
OI dos Reis, Roberto/0000-0002-6011-6078; Yu, Kin Man/0000-0003-1350-9642;
Novikov, Sergei/0000-0002-3725-2565
FU Office of Science, Office of Basic Energy Sciences, Materials Sciences
and Engineering Division, of the U.S. Department of Energy
[DE-AC02-05CH11231]; EPSRC [EP/I004203/1]
FX This work was supported by the Director, Office of Science, Office of
Basic Energy Sciences, Materials Sciences and Engineering Division, of
the U.S. Department of Energy under Contract No. DE-AC02-05CH11231. The
synthesis work at the University of Nottingham was undertaken with
support from the EPSRC (Grant No. EP/I004203/1). The use of the facility
of the National Center for Electron Microscopy of the Lawrence Berkeley
National Laboratory in Berkeley, CA is highly appreciated.
NR 12
TC 1
Z9 1
U1 0
U2 30
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0361-5235
J9 J ELECTRON MATER
JI J. Electron. Mater.
PD JAN
PY 2013
VL 42
IS 1
BP 26
EP 32
DI 10.1007/s11664-012-2323-z
PG 7
WC Engineering, Electrical & Electronic; Materials Science,
Multidisciplinary; Physics, Applied
SC Engineering; Materials Science; Physics
GA 058UN
UT WOS:000312660100005
ER
PT J
AU Harlow, FH
AF Harlow, Francis H.
TI Spinoff Challenges for Computational Fluid Dynamics
SO JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME
LA English
DT Article
DE crowds of people; mob dynamics; biological evolution; origin of the
universe; turbulence computations
ID 2-POINT DESCRIPTION
AB This paper describes extensions of computational fluid dynamics (CFD) to fields of analysis lying well beyond their current realms of application. In particular, three examples are presented. The first is to the collective behavior of mobs of people interacting with sources of danger and/or opportunity to which each individual responds by actions that depend strongly on the inducement of fear and/or excitement, depending on the intrinsic susceptibilities of the person. This behavior results in both individual activities (agent-based) and collective behaviors (crowd-based stochastic) with consequences of potentially great significance. Extensions are also described for which various other emotional developments are important to the behavior of a mob. The second example is to the processes of biological evolution, in particular to the driving forces that influence the directions of species alterations through a succession of characteristics that are tested for survivability in classical Darwinian fashion. The key to the analysis lies in the newly emerging field of epigenetics, in which numerous important experimental studies are producing astonishing results leading to major challenges to the creation of computational models of the collective fluid-like dynamics of interacting biological species. The third example explores an alternative to the Big Bang theory for describing the origin of our universe. The idea is that a parent universe exists, being composed of energy, matter, and antimatter in various forms. In some region a perturbation occurs, which locally has an excess of matter over antimatter. An enormous gravitational buildup of matter and energy in the region leads to a black hole, in which there is distortion in the fourth dimension. The result then leads to an offspring entity (universe) that becomes completely detached from the parent. To apply computational fluid dynamics to the analysis of this process requires formulations that include a major component of relevant physical representations. In all three of these examples, instabilities, fluctuations, and turbulence play major roles. These arise naturally in agent-based numerical formulations (the first and second of our examples), but are much more challenging to describe in a stochastic representation (e.g., the Navier-Stokes equations). Some promising spectral analysis extensions for stochastic formulations are included in this paper. [DOI: 10.1115/1.4007648]
C1 [Harlow, Francis H.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Harlow, FH (reprint author), 1407 11th St, Los Alamos, NM 87544 USA.
EM francisharlow@comcast.net
NR 9
TC 0
Z9 0
U1 1
U2 13
PU ASME-AMER SOC MECHANICAL ENG
PI NEW YORK
PA THREE PARK AVE, NEW YORK, NY 10016-5990 USA
SN 0022-1481
J9 J HEAT TRANS-T ASME
JI J. Heat Transf.-Trans. ASME
PD JAN
PY 2013
VL 135
IS 1
AR 011001
DI 10.1115/1.4007648
PG 7
WC Thermodynamics; Engineering, Mechanical
SC Thermodynamics; Engineering
GA 063IW
UT WOS:000312991100002
ER
PT J
AU Marcus, PS
Asay-Davis, X
Wong, MH
de Pater, I
AF Marcus, Philip S.
Asay-Davis, Xylar
Wong, Michael H.
de Pater, Imke
TI Jupiter's Red Oval BA: Dynamics, Color, and Relationship to Jovian
Climate Change
SO JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME
LA English
DT Article
DE Jupiter; chaotic mixing; climate change; vortices; secondary
circulations; zonal winds; red oval
ID WHITE OVALS; GEOSTROPHIC TURBULENCE; VERTICAL STRUCTURE; THERMAL
STRUCTURE; HIGH-RESOLUTION; ATMOSPHERE; SPOT; VORTICES; MODEL; FLOW
AB Jupiter now has a second red spot, the Oval BA. The first red spot, the Great Red Spot (GRS), is at least 180 yr old. The Oval BA formed in 2000 was originally white, but part turned red in 2005. Unlike the Great Red Spot, the red color of the Oval BA is confined to an annulus. The Oval's horizontal velocity and shape and the elevation of the haze layer above it were unchanged between 2000 and 2006. These observations, coupled with Jupiter's rapid rotation and stratification, are shown to imply that the Oval BA's 3D properties, such as its vertical thickness, were also unchanged. Therefore, neither a change in size nor velocity caused the Oval BA to turn partially red. An atmospheric warming can account for both the timing of the color change of the Oval BA as well as the persistent confinement of its red color to an annulus. [DOI: 10.1115/1.4007666]
C1 [Marcus, Philip S.] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
[Asay-Davis, Xylar] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA.
[de Pater, Imke] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA.
RP Marcus, PS (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
EM pmarcus@me.berkeley.edu; xylar@lanl.gov; mikewong@astro.berkeley.edu;
imke@berkeley.edu
OI Asay-Davis, Xylar/0000-0002-1990-892X
FU NASA Planetary Atmospheres Program; NSF AST Program; NSF ATI Program;
National Science Foundation [OCI-1053575]; NASA through Space Telescope
Science Institute; NASA [NAS 5-26555]; HST Programs [GO/DD 10782, GO
11102]
FX This work was supported by the NASA Planetary Atmospheres Program and by
the NSF AST and ATI Programs. This work used an allocation of computer
resources from the Extreme Science and Engineering Discovery Environment
(XSEDE), which was supported by National Science Foundation Grant No.
OCI-1053575. The observations of the Jovian clouds are associated with
HST Programs GO/DD 10782 and GO 11102, with support provided by NASA
through a grant from the Space Telescope Science Institute, which is
operated by the Association of Universities for Research in Astronomy,
Inc., under NASA Contract NAS 5-26555. We thank P. Hassanzadeh and C.-H.
Jiang for help with the computer simulations.
NR 67
TC 2
Z9 2
U1 1
U2 13
PU ASME
PI NEW YORK
PA TWO PARK AVE, NEW YORK, NY 10016-5990 USA
SN 0022-1481
J9 J HEAT TRANS-T ASME
JI J. Heat Transf.-Trans. ASME
PD JAN
PY 2013
VL 135
IS 1
AR 011007
DI 10.1115/1.4007666
PG 9
WC Thermodynamics; Engineering, Mechanical
SC Thermodynamics; Engineering
GA 063IW
UT WOS:000312991100008
ER
PT J
AU Pepper, DW
Wang, XL
Carrington, DB
AF Pepper, Darrell W.
Wang, Xiuling
Carrington, D. B.
TI A Meshless Method for Modeling Convective Heat Transfer
SO JOURNAL OF HEAT TRANSFER-TRANSACTIONS OF THE ASME
LA English
DT Article
DE numerical heat transfer; meshless method; convection; modeling
ID BACKWARD-FACING STEP; GALERKIN MLPG METHOD; NATURAL-CONVECTION;
NUMERICAL-SOLUTION; SQUARE CAVITY; EQUATIONS; FLOW; ELEMENT
AB A meshless method is used in a projection-based approach to solve the primitive equations for fluid flow with heat transfer. The method is easy to implement in a matlab format. Radial basis functions are used to solve two benchmark test cases: natural convection in a square enclosure and flow with forced convection over a backward facing step. The results are compared with two popular and widely used commercial codes: comsol, a finite element-based model, and fluent, a finite volume-based model. [DOI: 10.1115/1.4007650]
C1 [Pepper, Darrell W.] UNLV, NCACM, Las Vegas, NV 89154 USA.
[Wang, Xiuling] Purdue Univ Calumet, Dept Mech Engn, Hammond, IN 46323 USA.
[Carrington, D. B.] LANL, Fluid Dynam & Solid Mech Grp T3, Los Alamos, NM 87545 USA.
RP Pepper, DW (reprint author), USAF Acad, Colorado Springs, CO 80840 USA.
EM darrell.pepper@unlv.edu; wangx@purduecal.edu; dcarring@lanl.gov
NR 32
TC 0
Z9 0
U1 2
U2 20
PU ASME-AMER SOC MECHANICAL ENG
PI NEW YORK
PA THREE PARK AVE, NEW YORK, NY 10016-5990 USA
SN 0022-1481
J9 J HEAT TRANS-T ASME
JI J. Heat Transf.-Trans. ASME
PD JAN
PY 2013
VL 135
IS 1
AR 011003
DI 10.1115/1.4007650
PG 9
WC Thermodynamics; Engineering, Mechanical
SC Thermodynamics; Engineering
GA 063IW
UT WOS:000312991100004
ER
PT J
AU Farkas, J
Chung, DW
Cha, M
Copeland, J
Grayeski, P
Westpheling, J
AF Farkas, Joel
Chung, Daehwan
Cha, Minseok
Copeland, Jennifer
Grayeski, Philip
Westpheling, Janet
TI Improved growth media and culture techniques for genetic analysis and
assessment of biomass utilization by Caldicellulosiruptor bescii
SO JOURNAL OF INDUSTRIAL MICROBIOLOGY & BIOTECHNOLOGY
LA English
DT Article
DE Caldicellulosiruptor; Biomass utilization; Defined growth media
ID THERMOPHILUM DSM 6725; NOV SP-NOV; CELLULOLYTIC BACTERIUM;
HYDROGEN-PRODUCTION; PLANT BIOMASS; GEN-NOV;
THERMOANAEROBIUM-ACETIGENUM; ANAEROBIC BACTERIUM; SACCHAROLYTICUS;
CONVERSION
AB Methods for efficient growth and manipulation of relatively uncharacterized bacteria facilitate their study and are essential for genetic manipulation. We report new growth media and culture techniques for Caldicellulosiruptor bescii, the most thermophilic cellulolytic bacterium known. A low osmolarity defined growth medium (LOD) was developed that avoids problems associated with precipitates that form in previously reported media allowing the monitoring of culture density by optical density at 680 nm (OD680) and more efficient DNA transformation by electroporation. This is a defined minimal medium and does not support growth when a carbon source is omitted, making it suitable for selection of nutritional markers as well as the study of biomass utilization by C. bescii. A low osmolarity complex growth medium (LOC) was developed that dramatically improves growth and culture viability during storage, making it a better medium for routine growth and passaging of C. bescii. Both media contain significantly lower solute concentration than previously published media, allowing for flexibility in developing more specialized media types while avoiding the issues of growth inhibition and cell lysis due to osmotic stress. Plating on LOD medium solidified by agar results in 1,000-fold greater plating efficiency than previously reported and allows the isolation of discrete colonies. These new media represent a significant advance for both genetic manipulation and the study of biomass utilization in C. bescii, and may be applied broadly across the Caldicellulosiruptor genus.
C1 [Farkas, Joel; Chung, Daehwan; Cha, Minseok; Copeland, Jennifer; Grayeski, Philip; Westpheling, Janet] Univ Georgia, Dept Genet, Athens, GA 30602 USA.
[Farkas, Joel; Chung, Daehwan; Cha, Minseok; Copeland, Jennifer; Grayeski, Philip; Westpheling, Janet] Oak Ridge Natl Lab, Dept Energy, BioEnergy Sci Ctr, Oak Ridge, TN USA.
RP Westpheling, J (reprint author), Univ Georgia, Dept Genet, Athens, GA 30602 USA.
EM janwest@uga.edu
FU BioEnergy Science Center; U.S. Department of Energy Bioenergy Research
Center; Office of Biological and Environmental Research in the DOE
Office of Science; predoctoral Graduate Training In Genetics grant [NIH
5T32GM007103-30]
FX We thank Irina Kataeva for helpful discussions during the course of this
work. This work was supported by The BioEnergy Science Center supported
by a U.S. Department of Energy Bioenergy Research Center supported by
the Office of Biological and Environmental Research in the DOE Office of
Science. JF was supported by a predoctoral Graduate Training In Genetics
grant (NIH 5T32GM007103-30) to the Genetics Department of the University
of Georgia.
NR 30
TC 23
Z9 23
U1 5
U2 40
PU SPRINGER HEIDELBERG
PI HEIDELBERG
PA TIERGARTENSTRASSE 17, D-69121 HEIDELBERG, GERMANY
SN 1367-5435
J9 J IND MICROBIOL BIOT
JI J. Ind. Microbiol. Biotechnol.
PD JAN
PY 2013
VL 40
IS 1
BP 41
EP 49
DI 10.1007/s10295-012-1202-1
PG 9
WC Biotechnology & Applied Microbiology
SC Biotechnology & Applied Microbiology
GA 063SC
UT WOS:000313019300005
PM 23149625
ER
PT J
AU Zhou, ZH
Wang, HX
Yu, P
Olmstead, MM
Cramer, SP
AF Zhou, Zhao-Hui
Wang, Hongxin
Yu, Ping
Olmstead, Marilyn M.
Cramer, Stephen P.
TI Structure and spectroscopy of a bidentate bis-homocitrate
dioxo-molybdenum (VI) complex: Insights relevant to the structure and
properties of the FeMo-cofactor in nitrogenase
SO JOURNAL OF INORGANIC BIOCHEMISTRY
LA English
DT Article
DE Homocitrate; FeMo-cofactor; Nitrogenase; Crystal structure
ID MOFE-PROTEIN; KLEBSIELLA-PNEUMONIAE; AZOTOBACTER-VINELANDII;
SUBSTRATE-BINDING; BIOSYNTHESIS; ANALOGS; ENZYME; MUTANT; CARBON; ENDOR
AB Direct reaction of potassium molybdate (with natural abundance Mo or enriched with Mo-92 or Mo-100) with excess hydrolyzed homocitric acid-gamma-lactone in acidic solution resulted in the isolation of a cis-dioxo bis-homocitrato molybdenum(VI) complex, K-2[*MoO2(R,S-H(2)homocit)(2)]center dot 2H(2)O (1) (*Mo=Mo, 1; Mo-92, 2; Mo-100, 3; H(4)homocit=homocitric add-gamma-lactone center dot H2O) and K-2[MoO2(O-18-R,S-H(2)homocit)(2)]center dot 2H(2)O (4). The complex has been characterized by elemental analysis. FT-IR, solid and solution C-13 NMR, and single crystal x-ray diffraction analysis. The molybdenum atom in (1) is quasi-octahedrally coordinated by two cis oxo groups and two bidentate homocitrate ligands. The latter coordinates via its alpha-alkoxy and alpha-carboxy groups, while the beta- and gamma-carboxylic acid groups remain uncomplexed, similar to the coordination mode of homocitrate in the Mo-cofactor of nitrogenase. In the IR spectra, the Mo=O stretching modes near 900 cm(-1) show 2-3 cm(-1) red- and blue-shifts for the Mo-92-complex (2) and Mo-100-complex (3) respectively compared with the natural abundance version (1). At lower frequencies, bands at 553 and 540 cm(-1) are assigned to v(Mo-O) vibrations involving the alkoxide ligand. At higher frequencies, bands in the 1700-1730 cm(-1) region are assigned to stretching modes of protonated carboxylates. In addition, a band at 1675 cm(-1) was observed that may be analogous to a band seen at 1677 cm(-1) in nitrogenase photolysis studies. The solution behavior of (1) in D2O was probed with H-1 and C-13 NMR spectra. An obvious dissociation of homocitrate was found, even though bound to the high valent Mo(VI). This suggests the likely lability of coordinated homocitrate in the FeMo-cofactor with its lower valence Mo(IV). (C) 2012 Elsevier Inc. All rights reserved.
C1 [Zhou, Zhao-Hui; Wang, Hongxin; Olmstead, Marilyn M.; Cramer, Stephen P.] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA.
[Zhou, Zhao-Hui; Wang, Hongxin; Cramer, Stephen P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[Zhou, Zhao-Hui] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Xiamen 361005, Peoples R China.
[Yu, Ping] Univ Calif Davis, NMR Facil, Davis, CA 95616 USA.
RP Zhou, ZH (reprint author), Univ Calif Davis, Dept Chem, Davis, CA 95616 USA.
EM zhzhou@xmu.edu.cn; spjcramer@ucdavis.edu
RI Zhou, ZH/G-4658-2010
FU (US) National Institute of General Medical Sciences [GM-65440]; US DOE
Office of Biological and Environmental Research; National Science
Foundation of China [21073150]; DOE [DE-AC02-05CH11231]
FX This work was supported by (US) National Institute of General Medical
Sciences (GM-65440 to SPC), US DOE Office of Biological and
Environmental Research (SPC) and the National Science Foundation of
China (21073150 to ZHZ). The LBNL work is under DOE contract
DE-AC02-05CH11231.
NR 27
TC 4
Z9 5
U1 1
U2 59
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 0162-0134
J9 J INORG BIOCHEM
JI J. Inorg. Biochem.
PD JAN
PY 2013
VL 118
BP 100
EP 106
DI 10.1016/j.jinorgbio.2012.10.001
PG 7
WC Biochemistry & Molecular Biology; Chemistry, Inorganic & Nuclear
SC Biochemistry & Molecular Biology; Chemistry
GA 065JN
UT WOS:000313144700013
PM 23147649
ER
PT J
AU Doll, C
Finn, E
Cantaloub, M
Greenwood, L
Kephart, J
Kephart, RF
AF Doll, Charles
Finn, Erin
Cantaloub, Michael
Greenwood, Larry
Kephart, Jeremy
Kephart, Rosara F.
TI Comparison of impurities in charcoal sorbents found by neutron
activation analysis
SO JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY
LA English
DT Article
DE Neutron activation; NAA; Gas adsorption media; Activated carbon
ID CHEMICAL ACTIVATION; CARBON
AB Neutron activation of gas samples in a reactor often requires a medium to retain sufficient amounts of the gas for analysis. Charcoal is commonly used to adsorb gas and hold it for activation; however, the amount of activated sodium in the charcoal after irradiation swamps most signals of interest. Neutron activation analysis was performed on several commonly available charcoal samples in an effort to determine the activation background. The results for several elements, including the dominant sodium element, are reported. It was found that ECN charcoal had the lowest elemental background, containing sodium at 2.65 +/- A 0.05 ppm, as well as trace levels of copper and tungsten.
C1 [Doll, Charles; Finn, Erin; Cantaloub, Michael; Greenwood, Larry; Kephart, Jeremy; Kephart, Rosara F.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Doll, C (reprint author), Pacific NW Natl Lab, POB 999, Richland, WA 99352 USA.
EM Charles.Doll@pnnl.gov
NR 9
TC 1
Z9 1
U1 0
U2 4
PU SPRINGER
PI DORDRECHT
PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
SN 0236-5731
J9 J RADIOANAL NUCL CH
JI J. Radioanal. Nucl. Chem.
PD JAN
PY 2013
VL 295
IS 1
BP 331
EP 334
DI 10.1007/s10967-012-2239-3
PG 4
WC Chemistry, Analytical; Chemistry, Inorganic & Nuclear; Nuclear Science &
Technology
SC Chemistry; Nuclear Science & Technology
GA 060NE
UT WOS:000312784200045
ER
PT J
AU Warkentin, M
Hopkins, JB
Badeau, R
Mulichak, AM
Keefe, LJ
Thorne, RE
AF Warkentin, Matthew
Hopkins, Jesse B.
Badeau, Ryan
Mulichak, Anne M.
Keefe, Lisa J.
Thorne, Robert E.
TI Global radiation damage: temperature dependence, time dependence and how
to outrun it
SO JOURNAL OF SYNCHROTRON RADIATION
LA English
DT Article; Proceedings Paper
CT 7th International Workshop on X-Ray Damage to Biological Crystalline
Samples
CY MAR 14-16, 2012
CL ENGLAND
DE protein crystallography; radiation damage; room temperature; dose rate;
temperature dependence
ID X-RAY CRYSTALLOGRAPHY; PROTEIN CRYSTALS; MACROMOLECULAR CRYSTALLOGRAPHY;
CRYOGENIC TEMPERATURES; GLASS-TRANSITION; DIFFRACTION DATA;
DATA-COLLECTION; ANGSTROM RESOLUTION; ENZYME CATALYSIS; WATER-MOLECULES
AB A series of studies that provide a consistent and illuminating picture of global radiation damage to protein crystals, especially at temperatures above similar to 200 K, are described. The radiation sensitivity shows a transition near 200 K, above which it appears to be limited by solvent-coupled diffusive processes. Consistent with this interpretation, a component of global damage proceeds on timescales of several minutes at 180 K, decreasing to seconds near room temperature. As a result, data collection times of order 1 s allow up to half of global damage to be outrun at 260 K. Much larger damage reductions near room temperature should be feasible using larger dose rates delivered using microfocused beams, enabling a significant expansion of structural studies of proteins under more nearly native conditions.
C1 [Warkentin, Matthew; Hopkins, Jesse B.; Badeau, Ryan; Thorne, Robert E.] Cornell Univ, Dept Phys, Ithaca, NY 14853 USA.
[Mulichak, Anne M.; Keefe, Lisa J.] Argonne Natl Lab, IMCA CAT, Argonne, IL 60439 USA.
RP Thorne, RE (reprint author), Cornell Univ, Dept Phys, Ithaca, NY 14853 USA.
EM ret6@cornell.edu
FU NCRR NIH HHS [P41 RR001646, RR-01646]; NIGMS NIH HHS [GM065981, R01
GM065981]
NR 80
TC 24
Z9 24
U1 2
U2 18
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0909-0495
J9 J SYNCHROTRON RADIAT
JI J. Synchrot. Radiat.
PD JAN
PY 2013
VL 20
BP 7
EP 13
DI 10.1107/S0909049512048303
PN 1
PG 7
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 057KE
UT WOS:000312561300002
PM 23254651
ER
PT J
AU Borek, D
Dauter, Z
Otwinowski, Z
AF Borek, Dominika
Dauter, Zbigniew
Otwinowski, Zbyszek
TI Identification of patterns in diffraction intensities affected by
radiation exposure
SO JOURNAL OF SYNCHROTRON RADIATION
LA English
DT Article; Proceedings Paper
CT 7th International Workshop on X-Ray Damage to Biological Crystalline
Samples
CY MAR 14-16, 2012
CL ENGLAND
DE radiation damage; matrix singular value decomposition; experimental
phasing; radiolysis
ID SINGULAR-VALUE DECOMPOSITION; PROTEIN CRYSTALS; MACROMOLECULAR CRYSTALS;
SYNCHROTRON-RADIATION; CRYSTALLOGRAPHIC DATA; STRUCTURAL-CHANGES;
ELECTRON-TRANSFER; DATA REDUCTION; X-RAYS; DAMAGE
AB In an X-ray diffraction experiment, the structure of molecules and the crystal lattice changes owing to chemical reactions and physical processes induced by the absorption of X-ray photons. These structural changes alter structure factors, affecting the scaling and merging of data collected at different absorbed doses. Many crystallographic procedures rely on the analysis of consistency between symmetry-equivalent reflections, so failure to account for the drift of their intensities hinders the structure solution and the interpretation of structural results. The building of a conceptual model of radiation-induced changes in macromolecular crystals is the first step in the process of correcting for radiation-induced inconsistencies in diffraction data. Here the complexity of radiation-induced changes in real and reciprocal space is analysed using matrix singular value decomposition applied to multiple complete datasets obtained from single crystals. The model consists of a resolution-dependent decay correction and a uniform-per-unique-reflection term modelling specific radiation-induced changes. This model is typically sufficient to explain radiation-induced effects observed in diffraction intensities. This analysis will guide the parameterization of the model, enabling its use in subsequent crystallographic calculations.
C1 [Borek, Dominika; Otwinowski, Zbyszek] UT SW Med Ctr Dallas, Dept Biophys, Dallas, TX 75390 USA.
[Borek, Dominika; Otwinowski, Zbyszek] UT SW Med Ctr Dallas, Dept Biochem, Dallas, TX 75390 USA.
[Dauter, Zbigniew] NCI, Macromol Crystallog Lab, Synchrotron Radiat Res Sect, Argonne Natl Lab,Biosci Div, Argonne, IL 60439 USA.
RP Otwinowski, Z (reprint author), UT SW Med Ctr Dallas, Dept Biophys, 5323 Harry Hines Blvd, Dallas, TX 75390 USA.
EM zbyszek@work.swmed.edu
RI Borek, Dominika/D-2943-2011
OI Borek, Dominika/0000-0002-4321-6253
FU NIGMS NIH HHS [R01 GM053163, GM053163]
NR 57
TC 8
Z9 8
U1 0
U2 10
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0909-0495
J9 J SYNCHROTRON RADIAT
JI J. Synchrot. Radiat.
PD JAN
PY 2013
VL 20
BP 37
EP 48
DI 10.1107/S0909049512048807
PN 1
PG 12
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 057KE
UT WOS:000312561300005
PM 23254654
ER
PT J
AU Gog, T
Casa, DM
Said, AH
Upton, MH
Kim, J
Kuzmenko, I
Huang, XR
Khachatryan, R
AF Gog, Thomas
Casa, Diego M.
Said, Ayman H.
Upton, Mary H.
Kim, Jungho
Kuzmenko, Ivan
Huang, XianRong
Khachatryan, Ruben
TI Spherical analyzers and monochromators for resonant inelastic hard X-ray
scattering: a compilation of crystals and reflections
SO JOURNAL OF SYNCHROTRON RADIATION
LA English
DT Article; Proceedings Paper
CT 7th International Workshop on X-Ray Damage to Biological Crystalline
Samples
CY MAR 14-16, 2012
CL ENGLAND
DE resonant inelastic X-ray scattering (RIXS); spherical diced analyzers
AB Resonant inelastic X-ray scattering (RIXS) experiments require special sets of near-backscattering spherical diced analyzers and high-resolution monochromators for every distinct absorption-edge energy and emission line. For the purpose of aiding the design and planning of efficient RIXS experiments, comprehensive lists of suitable analyzer reflections for silicon, germanium, alpha-quartz, sapphire and lithium niobate crystals were compiled for a multitude of absorption edges and emission lines. Analyzers made from lithium niobate, sapphire or alpha-quartz offer many choices of reflections with intrinsic resolutions currently unattainable from silicon or germanium. In some cases these materials offer higher intensities at comparable resolutions. While lithium niobate, sapphire or alpha-quartz analyzers are still in an early stage of development, the present compilation can serve as a computational basis for assessing expected and actual performance. With regard to high-resolution monochromators, bandpass and throughput calculations for combinations of double-crystal, high-heat-load and near-backscattering high-resolution channel-cuts were assembled. The compilation of these analyzer and monochromator data is publicly available on a website.
C1 [Gog, Thomas; Casa, Diego M.; Said, Ayman H.; Upton, Mary H.; Kim, Jungho; Kuzmenko, Ivan; Huang, XianRong; Khachatryan, Ruben] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Gog, T (reprint author), Argonne Natl Lab, Adv Photon Source, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM gog@aps.anl.gov
RI Casa, Diego/F-9060-2016
NR 18
TC 16
Z9 16
U1 2
U2 39
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0909-0495
J9 J SYNCHROTRON RADIAT
JI J. Synchrot. Radiat.
PD JAN
PY 2013
VL 20
BP 74
EP 79
DI 10.1107/S0909049512043154
PN 1
PG 6
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 057KE
UT WOS:000312561300009
PM 23254658
ER
PT J
AU Yan, HF
Chu, YS
AF Yan, Hanfei
Chu, Yong S.
TI Optimization of multilayer Laue lenses for a scanning X-ray microscope
SO JOURNAL OF SYNCHROTRON RADIATION
LA English
DT Article; Proceedings Paper
CT 7th International Workshop on X-Ray Damage to Biological Crystalline
Samples
CY MAR 14-16, 2012
CL ENGLAND
DE X-ray; nanofocusing; multilayer Laue lens; apodization; monochromaticity
ID FUEL-CELL ANODE; SUPERRESOLUTION; NANOPROBE
AB Multilayer Laue lenses (MLLs) have demonstrated great capabilities for efficiently focusing hard X-rays down to the nanometer scale. Optimized use of MLLs in a scanning X-ray microscope requires careful consideration of a number of practical parameters other than resolution and efficiency in order to optimize the microscope's performance and scientific throughput. Here, relationships among the apodization effect owing to the presence of a beamstop, the monochromaticity requirement and the allowable working distance are discussed, as well as their impacts on the performance of the optics. Based on these discussions, optimal MLL schemes aiming at 10 nm resolution for a scanning X-ray microscope for the Hard X-ray Nanoprobe (HXN) beamline at National Synchrotron Light Source II are presented.
C1 [Yan, Hanfei; Chu, Yong S.] Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA.
RP Yan, HF (reprint author), Brookhaven Natl Lab, Natl Synchrotron Light Source 2, Upton, NY 11973 USA.
EM hyan@bnl.gov
RI Yan, Hanfei/F-7993-2011
OI Yan, Hanfei/0000-0001-6824-0367
NR 34
TC 12
Z9 12
U1 0
U2 18
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0909-0495
J9 J SYNCHROTRON RADIAT
JI J. Synchrot. Radiat.
PD JAN
PY 2013
VL 20
BP 89
EP 97
DI 10.1107/S0909049512044883
PN 1
PG 9
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 057KE
UT WOS:000312561300011
PM 23254660
ER
PT J
AU Lee, SS
Fenter, P
Park, C
AF Lee, Sang Soo
Fenter, Paul
Park, Changyong
TI Optimizing a flow-through X-ray transmission cell for studies of
temporal and spatial variations of ion distributions at mineral-water
interfaces
SO JOURNAL OF SYNCHROTRON RADIATION
LA English
DT Article; Proceedings Paper
CT 7th International Workshop on X-Ray Damage to Biological Crystalline
Samples
CY MAR 14-16, 2012
CL ENGLAND
DE X-ray transmission flow-through cell; X-ray reflectivity; crystal
truncation rod; resonant anomalous X-ray reflectivity; muscovite;
interfacial thermodynamics and kinetics
ID MUSCOVITE (001)-SOLUTION INTERFACE; ATOMIC-FORCE MICROSCOPY;
FULVIC-ACID; HYDRATION FORCES; 001 SURFACE; REFLECTIVITY; ADSORPTION;
SCATTERING; SPECIATION; HEMATITE
AB The optimization of an X-ray transmission-cell design for high-resolution X-ray reflectivity measurements of the kinetics and thermodynamics of reactions at mineral-solution interfaces is presented. The transmission cell is equipped with a liquid flow system consisting of a pair of automated syringe pumps whose relative flow rates control the composition of a solution injected into the cell with similar to 1% precision. The reflectivity measurements from the muscovite-(001)-solution interface at photon energies of 15-16.5 keV show that the cell is useful for probing interfacial ion adsorption-desorption experiments at a time scale of several seconds or slower. The time resolution is achieved with a small-volume (similar to 0.22 ml) reaction chamber to facilitate fast solution exchange. Additional reductions in reaction chamber volume will improve both the data quality by reducing X-ray absorption through the solution and the time resolution by increasing the solution exchange rate in the cell.
C1 [Lee, Sang Soo; Fenter, Paul; Park, Changyong] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Lee, SS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM sslee@anl.gov
RI Park, Changyong/A-8544-2008
OI Park, Changyong/0000-0002-3363-5788
NR 42
TC 8
Z9 8
U1 2
U2 39
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0909-0495
J9 J SYNCHROTRON RADIAT
JI J. Synchrot. Radiat.
PD JAN
PY 2013
VL 20
BP 125
EP 136
DI 10.1107/S0909049512041568
PN 1
PG 12
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 057KE
UT WOS:000312561300016
PM 23254665
ER
PT J
AU Xi, FC
Shi, T
Fan, QY
Prestemon, S
Wan, WS
An, ZH
Qiao, S
AF Xi, Fuchun
Shi, Tan
Fan, Qingyan
Prestemon, Soren
Wan, Weishi
An, Zhenghua
Qiao, S.
TI A preliminary design of a knot undulator
SO JOURNAL OF SYNCHROTRON RADIATION
LA English
DT Article; Proceedings Paper
CT 7th International Workshop on X-Ray Damage to Biological Crystalline
Samples
CY MAR 14-16, 2012
CL ENGLAND
DE novel undulator; beam dynamics
ID GLOBAL DYNAMICS; POLARIZATION CONTROL; FIGURE-8 UNDULATOR;
FREQUENCY-ANALYSIS; LIGHT-SOURCE; RADIATION; SYSTEMS
AB The magnetic field configuration of the previously proposed knot undulator [Qiao et al. (2009). Rev. Sci. Instrum. 80, 085108] is realised in the design of a hybridized elliptically polarized undulator, which is presented. Although the details of the field distribution are not the same as those in the theoretical proposal, it is demonstrated that the practical knot undulator could work perfectly. In order to understand the minor discrepancies of the two, mathematical formulae of the synchrotron radiation are derived based on the Fourier transform of the magnetic field. From the results of calculations by simulation program, the discrepancies could be well interpreted by the corresponding formulae. The results show the importance of optimization of the end sections of the knot undulator to suppress the on-axis heat load. Furthermore, a study of the impact of the undulator on beam dynamics of the storage ring was conducted using the Shanghai Synchrotron Radiation Facility as an example and the results show that the knot undulator has little effect on the beam.
C1 [Xi, Fuchun; Shi, Tan; Fan, Qingyan; An, Zhenghua; Qiao, S.] Fudan Univ, Dept Phys, Adv Mat Lab, Shanghai 200433, Peoples R China.
[Xi, Fuchun; Shi, Tan; Fan, Qingyan; An, Zhenghua; Qiao, S.] Fudan Univ, Surface Phys Lab, Natl Key Lab, Shanghai 200433, Peoples R China.
[Prestemon, Soren; Wan, Weishi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Qiao, S (reprint author), Fudan Univ, Dept Phys, Adv Mat Lab, 220 Handan Rd, Shanghai 200433, Peoples R China.
EM qiaoshan@fudan.edu.cn
NR 19
TC 1
Z9 1
U1 1
U2 10
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0909-0495
J9 J SYNCHROTRON RADIAT
JI J. Synchrot. Radiat.
PD JAN
PY 2013
VL 20
BP 145
EP 152
DI 10.1107/S0909049512039301
PN 1
PG 8
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 057KE
UT WOS:000312561300018
PM 23254667
ER
PT J
AU Miller, WEB
Kastengren, AL
AF Miller, William E. B.
Kastengren, Alan L.
TI Measurements of spatial variations in response of ionization chambers
SO JOURNAL OF SYNCHROTRON RADIATION
LA English
DT Article; Proceedings Paper
CT 7th International Workshop on X-Ray Damage to Biological Crystalline
Samples
CY MAR 14-16, 2012
CL ENGLAND
DE ionization chambers; spatial variations
ID SATURATION CURVES; SYNCHROTRON-RADIATION; ION RECOMBINATION; TRANSPORT
AB Measurements of the spatial variations in the response of three ionization chamber (IC) designs were tested as a function of chamber bias voltage, incident X-ray flux and fill gas. Two components of spatial variation are seen. When the ionization chambers are near saturation, spatial variations exist that are tied to the chamber geometry. While the response of some chambers is relatively flat, others show significant variation across the IC. These variations appear to be inherent in the response of each IC at saturation. When the chamber is far from saturation, large spatial variations in response are present when N-2 is used as a fill gas, but not when ambient air is used as a fill gas. These appear to be tied to space charge effects.
C1 [Miller, William E. B.; Kastengren, Alan L.] Argonne Natl Lab, Ctr Transportat Res, Argonne, IL 60439 USA.
RP Kastengren, AL (reprint author), Argonne Natl Lab, Ctr Transportat Res, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM akastengren@anl.gov
NR 14
TC 1
Z9 1
U1 1
U2 5
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0909-0495
J9 J SYNCHROTRON RADIAT
JI J. Synchrot. Radiat.
PD JAN
PY 2013
VL 20
BP 160
EP 165
DI 10.1107/S0909049512041337
PN 1
PG 6
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 057KE
UT WOS:000312561300020
PM 23254669
ER
PT J
AU Kanitpanyacharoen, W
Parkinson, DY
De Carlo, F
Marone, F
Stampanoni, M
Mokso, R
MacDowell, A
Wenk, HR
AF Kanitpanyacharoen, Waruntorn
Parkinson, Dilworth Y.
De Carlo, Francesco
Marone, Federica
Stampanoni, Marco
Mokso, Rajmund
MacDowell, Alastair
Wenk, Hans-Rudolf
TI A comparative study of X-ray tomographic microscopy on shales at
different synchrotron facilities: ALS, APS and SLS
SO JOURNAL OF SYNCHROTRON RADIATION
LA English
DT Article; Proceedings Paper
CT 7th International Workshop on X-Ray Damage to Biological Crystalline
Samples
CY MAR 14-16, 2012
CL ENGLAND
DE X-ray tomographic microscopy; shale; porosity; microstructure
ID ADVANCED PHOTON SOURCE; QUANTITATIVE-ANALYSIS; MICROTOMOGRAPHY SYSTEM;
PREFERRED ORIENTATION; COMPUTED-TOMOGRAPHY; ELASTIC PROPERTIES;
MICROSTRUCTURE; ANISOTROPY; NANOSCALE; IMAGES
AB Synchrotron radiation X-ray tomographic microscopy (SRXTM) was used to characterize the three-dimensional microstructure, geometry and distribution of different phases in two shale samples obtained from the North Sea (sample N1) and the Upper Barnett Formation in Texas (sample B1). Shale is a challenging material because of its multiphase composition, small grain size, low but significant amount of porosity, as well as strong shape-and lattice-preferred orientation. The goals of this round-robin project were to (i) characterize microstructures and porosity on the micrometer scale, (ii) compare results measured at three synchrotron facilities, and (iii) identify optimal experimental conditions of high-resolution SRXTM for fine-grained materials. SRXTM data of these shales were acquired under similar conditions at the Advanced Light Source (ALS) of Lawrence Berkeley National Laboratory, USA, the Advanced Photon Source (APS) of Argonne National Laboratory, USA, and the Swiss Light Source (SLS) of the Paul Scherrer Institut, Switzerland. The data reconstruction of all datasets was handled under the same procedures in order to compare the data quality and determine phase proportions and microstructures. With a 10x objective lens the spatial resolution is approximately 2 mm. The sharpness of phase boundaries in the reconstructed data collected from the APS and SLS was comparable and slightly more refined than in the data obtained from the ALS. Important internal features, such as pyrite (high-absorbing), and low-density features, including pores, fractures and organic matter or kerogen (low-absorbing), were adequately segmented on the same basis. The average volume fractions of low-density features for sample N1 and B1 were estimated at 6.3 (6)% and 4.5 (4)%, while those of pyrite were calculated to be 5.6 (6)% and 2.0 (3)%, respectively. The discrepancy of data quality and volume fractions were mainly due to different types of optical instruments and varying technical set-ups at the ALS, APS and SLS.
C1 [Kanitpanyacharoen, Waruntorn; Wenk, Hans-Rudolf] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
[Parkinson, Dilworth Y.; MacDowell, Alastair] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
[De Carlo, Francesco] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
[Marone, Federica; Stampanoni, Marco; Mokso, Rajmund] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland.
[Stampanoni, Marco] Univ Zurich, Inst Biomed Engn, CH-8092 Zurich, Switzerland.
[Stampanoni, Marco] ETH, CH-8092 Zurich, Switzerland.
RP Wenk, HR (reprint author), Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
EM wenk@berkeley.edu
RI Marone, Federica/J-4420-2013; mokso, rajmund/J-5557-2013; Parkinson,
Dilworth/A-2974-2015; Stampanoni, Marco/J-4099-2013
OI Parkinson, Dilworth/0000-0002-1817-0716; Stampanoni,
Marco/0000-0001-7486-6681
NR 49
TC 17
Z9 18
U1 3
U2 36
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0909-0495
J9 J SYNCHROTRON RADIAT
JI J. Synchrot. Radiat.
PD JAN
PY 2013
VL 20
BP 172
EP 180
DI 10.1107/S0909049512044354
PN 1
PG 9
WC Instruments & Instrumentation; Optics; Physics, Applied
SC Instruments & Instrumentation; Optics; Physics
GA 057KE
UT WOS:000312561300022
PM 23254671
ER
PT J
AU Brown, DW
Almer, JD
Clausen, B
Mosbrucker, PL
Sisneros, TA
Vogel, SC
AF Brown, D. W.
Almer, J. D.
Clausen, B.
Mosbrucker, P. L.
Sisneros, T. A.
Vogel, S. C.
TI Twinning and de-twinning in beryllium during strain path changes
SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES
MICROSTRUCTURE AND PROCESSING
LA English
DT Article
DE Beryllium; Twinning; Diffraction; Strain path change
ID SITU NEUTRON-DIFFRACTION; AZ31 MAGNESIUM ALLOY; CLOSE-PACKED METALS;
HARDENING EVOLUTION; TEXTURED MAGNESIUM; STRESS-RELAXATION; HEXAGONAL
METALS; DEFORMATION; TEMPERATURE; SLIP
AB Rolled beryllium samples in the form of rectangular parallelepipeds were deformed at strain rates of 0.001/s and 5/s through multiple strain paths. Samples were initially deformed in-plane nominally -0.22 in compression at a rate of 5/s to populate the microstructure with twins and then reoriented and deformed a second time either in the through-thickness direction or the other in-plane direction. The microstructure (texture and internal strain) were monitored through in-situ and ex-situ diffraction measurements using neutron diffraction on the HIPPO diffractometer at LANSCE, and high energy X-ray diffraction on the 1-ID-C beamline at the APS. Twin reversal is observed when the sample is reoriented and deformed a second time in the TT direction. The twin reversal is strain rate independent in contrast to the strong strain rate dependence observed during twinning in beryllium. Deformation twinning is also observed during secondary compression in the second in-plane direction, but from the current data set we cannot determine with certainty if these twins originate from the parent orientation or the twins formed during primary in-plane compression. As a whole, this data set creates a very demanding test for the development of polycrystalline plasticity models of deformation in hexagonal metals. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Brown, D. W.; Clausen, B.; Sisneros, T. A.; Vogel, S. C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Almer, J. D.] Argonne Natl Lab, Argonne, IL 60439 USA.
[Mosbrucker, P. L.] Kinectr Inc, Unit 2, Toronto, ON M8Z 5G5, Canada.
RP Brown, DW (reprint author), Los Alamos Natl Lab, MS H805, Los Alamos, NM 87545 USA.
EM dbrown@lanl.gov
RI Lujan Center, LANL/G-4896-2012; Clausen, Bjorn/B-3618-2015;
OI Clausen, Bjorn/0000-0003-3906-846X; Mosbrucker,
Paula/0000-0003-0262-7117; Vogel, Sven C./0000-0003-2049-0361
FU Office of Basic Energy Sciences (DOE); DOE [DE-AC52-06NA25396]; U.S.
Department of Energy, Office of Basic Energy Sciences
[DE-AC02-06CH11357]
FX This work has benefited from the use of the Lujan Neutron Scattering
Center at LANSCE, which is funded by the Office of Basic Energy Sciences
(DOE). Los Alamos National Laboratory is operated by Los Alamos National
Security LLC under DOE Contract DE-AC52-06NA25396. Use of the Advanced
Photon Source was supported by the U.S. Department of Energy, Office of
Basic Energy Sciences under Contract No. DE-AC02-06CH11357.
NR 48
TC 13
Z9 15
U1 1
U2 46
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0921-5093
J9 MAT SCI ENG A-STRUCT
JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process.
PD JAN 1
PY 2013
VL 559
BP 29
EP 39
DI 10.1016/j.msea.2012.07.087
PG 11
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 058HB
UT WOS:000312623600005
ER
PT J
AU Kim, JH
Byun, TS
Hoelzer, DT
Kim, SW
Lee, BH
AF Kim, Jeoung Han
Byun, Thak Sang
Hoelzer, David T.
Kim, Seong-Woong
Lee, Bong Ho
TI Temperature dependence of strengthening mechanisms in the nanostructured
ferritic alloy 14YWT: Part I-Mechanical and microstructural observations
SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES
MICROSTRUCTURE AND PROCESSING
LA English
DT Article
DE Ultrafine grained microstructure; Yield phenomena; Mechanical alloying;
Dislocation structure
ID FRACTURE CHARACTERISTICS; STEELS; RECRYSTALLIZATION; DEFORMATION;
DIFFRACTION; NUCLEATION; ENERGY
AB This paper presents experimental results on the mechanical and microstructural behaviors of the nanostructured ferritic alloy 14YWT and provides discussion relevant to deformation mechanisms over a wide range of temperature. The temperature dependence of strength was investigated over a wide temperature range of -196 to 1000 degrees C. Detailed microstructural characterization before and after deformation was conducted to obtain the key information on deformation mechanisms; microstructural information before and after tensile deformation, including crystallographic texture, dislocation structures, and nanoclusters, was obtained from the focused ion beam lift-out specimens using EBSD. TEM, and APT techniques. Multiple deformation stages could be identified in the yield strength versus temperature curve. The dislocation structures in the specimens deformed at room temperature and at 900 C were found to be significantly different. EBSD results were used to elucidate changes in the crystallographic textures of the specimens before and after deformation at 900 degrees C. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Kim, Jeoung Han; Kim, Seong-Woong] Korea Inst Mat Sci, Special Alloys Grp, Chang Won 642831, Sangnam Dong, South Korea.
[Byun, Thak Sang; Hoelzer, David T.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
[Lee, Bong Ho] Pohang Univ Sci & Technol POSTECH, NCNT, Pohang, South Korea.
RP Kim, JH (reprint author), Korea Inst Mat Sci, Special Alloys Grp, Chang Won 642831, Sangnam Dong, South Korea.
EM kjh1754@kims.re.kr
RI Hoelzer, David/L-1558-2016
FU Korea Institute of Materials Science; US Department of Energy, Office of
Nuclear Energy [DE-AC05-00OR22725]; UT-Battelle, LLC
FX This research was sponsored by the in-house research project of the
Korea Institute of Materials Science. It was also sponsored by the US
Department of Energy, Office of Nuclear Energy under Contract
DE-AC05-00OR22725 with UT-Battelle, LLC. National Center for
Nanomaterials Technology at POSTECH assisted APT work.
NR 28
TC 23
Z9 23
U1 2
U2 34
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0921-5093
J9 MAT SCI ENG A-STRUCT
JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process.
PD JAN 1
PY 2013
VL 559
BP 101
EP 110
DI 10.1016/j.msea.2012.08.042
PG 10
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 058HB
UT WOS:000312623600012
ER
PT J
AU Kim, JH
Byun, TS
Hoelzer, DT
Park, CH
Yeom, JT
Hong, JK
AF Kim, Jeoung Han
Byun, Thak Sang
Hoelzer, David T.
Park, Chan Hee
Yeom, Jong Taek
Hong, Jae Keun
TI Temperature dependence of strengthening mechanisms in the nanostructured
ferritic alloy 14YWT: Part II-Mechanistic models and predictions
SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES
MICROSTRUCTURE AND PROCESSING
LA English
DT Article
DE Ultrafine grained microstructure; Modeling; Yield phenomena; Mechanical
alloying; Dislocation structure
ID STEELS; DISLOCATION; MICROSTRUCTURE; STRESS; DEFORMATION; CRYSTALS;
BEHAVIOR; IRON; FLOW
AB The temperature dependence of strengthening mechanisms in the nanocluster-strengthened 14YWT alloy was investigated to elucidate the relative significance of contributing mechanisms in different temperature ranges. This study was also aimed at providing the prediction capability of yield strength for the nanostructured ferritic alloys over a wide range of temperature. The four major strengthening mechanisms: the Peierls stress, grain boundary strengthening, direct nanocluster strengthening, and dislocation forest hardening, were taken into account in the calculation, and their roles and characteristics in different temperature ranges were extensively discussed. The results indicated that the contribution of grain boundary strengthening to total strengthening was the most significant component. Yield strength calculation was made by combining all the strengthening components and the results were compared with the experimental data. Further, the validation of the proposed approach was attempted by applying to the yield strength of other alloys. (C) 2012 Elsevier BM. All rights reserved.
C1 [Kim, Jeoung Han; Park, Chan Hee; Yeom, Jong Taek; Hong, Jae Keun] Korea Inst Mat Sci, Special Alloys Grp, Chang Won 642831, Sangnamdong, South Korea.
[Byun, Thak Sang; Hoelzer, David T.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Kim, JH (reprint author), Korea Inst Mat Sci, Special Alloys Grp, Chang Won 642831, Sangnamdong, South Korea.
EM kjh1754@kims.re.kr
RI Hoelzer, David/L-1558-2016
FU Korea Institute of Materials Science; U.S. Department of Energy, Office
of Nuclear Energy [DE-AC05-00OR22725]; UT-Battelle, LLC
FX This research was sponsored by the in-house research project of the
Korea Institute of Materials Science. It was also sponsored by U.S.
Department of Energy, Office of Nuclear Energy under Contract
DE-AC05-00OR22725 with UT-Battelle, LLC. A special thanks to S.M. Woo
for sincere help and support.
NR 55
TC 37
Z9 37
U1 0
U2 31
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0921-5093
J9 MAT SCI ENG A-STRUCT
JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process.
PD JAN 1
PY 2013
VL 559
BP 111
EP 118
DI 10.1016/j.msea.2012.08.041
PG 8
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 058HB
UT WOS:000312623600013
ER
PT J
AU Schneider, AS
Kiener, D
Yakacki, CM
Maier, HJ
Gruber, PA
Tamura, N
Kunz, M
Minor, AM
Frick, CP
AF Schneider, A. S.
Kiener, D.
Yakacki, C. M.
Maier, H. J.
Gruber, P. A.
Tamura, N.
Kunz, M.
Minor, A. M.
Frick, C. P.
TI Influence of bulk pre-straining on the size effect in nickel compression
pillars
SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES
MICROSTRUCTURE AND PROCESSING
LA English
DT Article
DE Nickel; Plasticity; Dislocations; Size effect; Micropillar compression;
Electron microscopy
ID X-RAY MICRODIFFRACTION; SINGLE-CRYSTALS; DISLOCATION NUCLEATION;
MECHANICAL-PROPERTIES; YIELD STRENGTH; MICRO-PILLARS; SMALL-SCALE;
PLASTICITY; DEFORMATION; FCC
AB Micro-compression tests were performed on pre-strained nickel (Ni) single crystals in order to investigate the influence of the initial dislocation arrangement on the size dependence of small-scale metal structures. A bulk Ni sample was grown using the Czochralski method and sectioned into four compression samples, which were then pre-strained to nominal strains of 5, 10, 15 and 20%. Bulk samples were then characterized using transmission electron microscopy (TEM), micro-Laue diffraction, and electron backscatter diffraction. TEM results show that a dislocation cell structure was present for all deformed samples, and Laue diffraction demonstrated that the internal strain increased with increased amount of pre-straining. Small-scale pillars with diameters from 200 nm to 5 pm were focused ion beam (FIB) machined from each of the four deformed bulk samples and further compressed via a nanoindenter equipped with a flat diamond punch. Results demonstrate that bulk pre-straining inhibits the sample size effect. For heavily pre-strained bulk samples, the deformation history does not affect the stress-strain behavior, as the pillars demonstrated elevated strength and rather low strain hardening over the whole investigated size range. In situ TEM and micro-Laue diffraction measurements of pillars confirmed little change in dislocation density during pillar compression. Thus, the dislocation cell walls created by heavy bulk pre-straining become the relevant internal material structure controlling the mechanical properties, dominating the sample size effect observed in the low dislocation density regime. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Schneider, A. S.] INM Leibniz Inst New Mat, D-66123 Saarbrucken, Germany.
[Kiener, D.] Univ Leoben, Dept Mat Phys, A-8700 Leoben, Austria.
[Yakacki, C. M.] Univ Colorado, Dept Mech Engn, Denver, CO 80217 USA.
[Maier, H. J.] Univ Paderborn, Lehrstuhl Werkstoffkunde Mat Sci, D-33098 Paderborn, Germany.
[Gruber, P. A.] Karlsruhe Inst Technol, Inst Appl Mat, D-76131 Karlsruhe, Germany.
[Tamura, N.; Kunz, M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
[Minor, A. M.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Minor, A. M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA.
[Frick, C. P.] Univ Wyoming, Dept Mech Engn, Laramie, WY 82071 USA.
RP Schneider, AS (reprint author), INM Leibniz Inst New Mat, Campus D2 2, D-66123 Saarbrucken, Germany.
EM Andreas.schneider@inm-gmbh.de
RI Foundry, Molecular/G-9968-2014; Kiener, Daniel/B-2202-2008
OI Kiener, Daniel/0000-0003-3715-3986
FU Wyoming NASA Space Grant Consortium, NASA [NNG05G165H]; Office of
Science, Office of Basic Energy Sciences, US Department of Energy
[DE-AC02-05CH11231]; Austrian Science Fund (FWF) through the Erwin
Schrodinger fellowship [J2834-N20]
FX Special thanks to Arnold Waible from the Max Planck Institute for
Intelligent Systems (formerly Max Planck Institute for Metals Research)
for growing the Ni single crystal. CPF gratefully thanks Wyoming NASA
Space Grant Consortium, NASA Grant no. NNG05G165H, for partial funding
of this work. The in situ TEM experiments were performed at the National
Center for Electron Microscopy (NCEM), Lawrence Berkeley National
Laboratory (LBNL). Synchrotron experiments were conducted at the
Advanced Light Source (ALS) at LBNL Both NCEM and ALS are supported by
the Director, Office of Science, Office of Basic Energy Sciences, US
Department of Energy under contract number DE-AC02-05CH11231. DR
gratefully acknowledges financial support of the Austrian Science Fund
(FWF) through the Erwin Schrodinger fellowship J2834-N20.
NR 67
TC 28
Z9 28
U1 2
U2 111
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0921-5093
EI 1873-4936
J9 MAT SCI ENG A-STRUCT
JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process.
PD JAN 1
PY 2013
VL 559
BP 147
EP 158
DI 10.1016/j.msea.2012.08.055
PG 12
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 058HB
UT WOS:000312623600018
ER
PT J
AU Garlea, E
Bridges, RL
Garlea, VO
Carpenter, DA
Hemphill, MA
Morrell, JS
AF Garlea, E.
Bridges, R. L.
Garlea, V. O.
Carpenter, D. A.
Hemphill, M. A.
Morrell, J. S.
TI Characterization of a grain size refinement process in cast uranium
SO MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES
MICROSTRUCTURE AND PROCESSING
LA English
DT Article
DE Cast uranium; Grain refinement; Microstructure; Twinning; Neutron
diffraction; Residual strain
ID SINGLE CRYSTALS; DEFORMATION; TEMPERATURE
AB The refinement of coarse grains in cast uranium can lead to wrought-like properties. In this study, a beta-quenched process is coupled with a shock-loading technique and alpha-annealing to manipulate uranium's grain size and the resulting microstructures have been characterized. Neutron powder diffraction has been used to evaluate the residual strain accumulated from the thermo-mechanical treatments. Optical microscopy and electron backscattering (EBSD) in scanning electron microscopy have been employed to evaluate the grain size variation and the nature of deformation mechanisms, respectively. Large strain anisotropy at the lattice level was observed on shock-loaded specimens. The final stress relief annealing did not eliminate all the residual strain. Slip and twinning were observed optically on the shocked specimens while EBSD indicates that although {130}, {172}, and {112} deformation twins were identified, an unusual type of twinning '{1176}' < 512 > was found to be dominant. It is believed that the magnitude of energy applied favored the occurrence of the {176} twin in the polycrystalline uranium. Average grain size of cast uranium underwent a significant reduction to similar to 92 mu m at the end of the process. The overall results indicate the shock-loading approach as a promising step toward controlling cast uranium grain size and thus its mechanical properties. (C) 2012 Elsevier B.V. All rights reserved.
C1 [Garlea, E.; Bridges, R. L.; Carpenter, D. A.; Morrell, J. S.] Dept Dev, Oak Ridge, TN USA.
[Garlea, V. O.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN USA.
[Hemphill, M. A.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
RP Garlea, E (reprint author), Dept Dev, Y-12 Natl Secur Complex, Oak Ridge, TN USA.
EM garleae@y12.doe.gov
RI Garlea, Vasile/A-4994-2016
OI Garlea, Vasile/0000-0002-5322-7271
FU Y-12 National Security Complex's Plant Directed Research and Development
program; US Department of Energy, Office of Basic Energy Sciences,
Scientific User Facilities Division; US Government [DE-AC0500OR-22800]
FX Funding for this research was provided by the Y-12 National Security
Complex's Plant Directed Research and Development program. The work at
Oak Ridge National Laboratory's High Flux Isotope Reactor was sponsored
by the US Department of Energy, Office of Basic Energy Sciences,
Scientific User Facilities Division. E.G. would like to thank Dr. J.H.
Leckey and Mr. R.M. Landis, at Y-12, for reviewing the manuscript and
providing valuable suggestions.; Copyright notice: The submitted
manuscript has been authored by a subcontractor of the US Government
under contract DE-AC0500OR-22800. Accordingly, the US Government retains
a paid-up, nonexclusive, irrevocable, worldwide license to publish or
reproduce the published form of this contribution, prepare derivative
works, distribute copies to the public, and perform publicly and display
publicly, or allow others to do so, for US Government purposes.
NR 29
TC 4
Z9 4
U1 1
U2 21
PU ELSEVIER SCIENCE SA
PI LAUSANNE
PA PO BOX 564, 1001 LAUSANNE, SWITZERLAND
SN 0921-5093
J9 MAT SCI ENG A-STRUCT
JI Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process.
PD JAN 1
PY 2013
VL 559
BP 210
EP 216
DI 10.1016/j.msea.2012.08.082
PG 7
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 058HB
UT WOS:000312623600026
ER
PT J
AU McRae, R
Lai, B
Fahrni, CJ
AF McRae, Reagan
Lai, Barry
Fahrni, Christoph J.
TI Subcellular redistribution and mitotic inheritance of transition metals
in proliferating mouse fibroblast cells
SO METALLOMICS
LA English
DT Article
ID X-RAY-FLUORESCENCE; LABILE INTRACELLULAR ZINC; THYMIDINE
KINASE-ACTIVITY; SUPPRESSES TUMOR-GROWTH; STIMULATES PROLIFERATION;
EXTRACELLULAR ZINC; COPPER DEFICIENCY; MICROSCOPY; ANGIOGENESIS; CANCER
AB Synchrotron X-ray fluorescence microscopy of non-synchronized NIH 3T3 fibroblasts revealed an intriguing redistribution dynamics that defines the inheritance of trace metals during mitosis. At metaphase, the highest density areas of Zn and Cu are localized in two distinct regions adjacent to the metaphase plate. As the sister chromatids are pulled towards the spindle poles during anaphase, Zn and Cu gradually move to the center and partition into the daughter cells to yield a pair of twin pools during cytokinesis. Colocalization analyses demonstrated high spatial correlations between Zn, Cu, and S throughout all mitotic stages, while Fe showed consistently different topographies characterized by high-density spots distributed across the entire cell. Whereas the total amount of Cu remained similar compared to interphase cells, mitotic Zn levels increased almost 3-fold, suggesting a prominent physiological role that lies beyond the requirement of Zn as a cofactor in metalloproteins or messenger in signaling pathways.
C1 [McRae, Reagan; Fahrni, Christoph J.] Georgia Inst Technol, Sch Chem & Biochem, Petit Inst Bioengn & Biosci, Atlanta, GA 30332 USA.
[Lai, Barry] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA.
RP Fahrni, CJ (reprint author), Georgia Inst Technol, Sch Chem & Biochem, Petit Inst Bioengn & Biosci, 901 Atlantic Dr, Atlanta, GA 30332 USA.
EM blai@aps.anl.gov; fahrni@chemistry.gatech.edu
FU National Institutes of Health [GM067169]; U.S. Department of Energy,
Office of Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]
FX We thank Stefan Vogt (Argonne National Laboratory) for providing support
with the MAPS software. Financial support from the National Institutes
of Health (GM067169) is gratefully acknowledged. Use of the Advanced
Photon Source was supported by the U.S. Department of Energy, Office of
Science, Office of Basic Energy Sciences, under Contract No.
DE-AC02-06CH11357.
NR 90
TC 15
Z9 15
U1 4
U2 39
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1756-5901
J9 METALLOMICS
JI Metallomics
PY 2013
VL 5
IS 1
BP 52
EP 61
DI 10.1039/c2mt20176c
PG 10
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 058UG
UT WOS:000312659400005
PM 23212029
ER
PT J
AU Allen, FI
Ercius, P
Modestino, MA
Segalman, RA
Balsara, NP
Minor, AM
AF Allen, Frances I.
Ercius, Peter
Modestino, Miguel A.
Segalman, Rachel A.
Balsara, Nitash P.
Minor, Andrew M.
TI Deciphering the three-dimensional morphology of free-standing block
copolymer thin films by transmission electron microscopy
SO MICRON
LA English
DT Review
DE Electron tomography; Energy-filtered TEM; Block copolymer morphology;
PS-b-PEO thin films; Salt doping; Casting solvent
ID TRIBLOCK COPOLYMERS; PHASE-BEHAVIOR; DIFFUSION; POLYMERS
AB Block copolymer thin films with distinct morphologies are prepared by spin casting a nominally lamellar assay of poly(styrene-block-ethylene oxide) from a variety of solvents with and without salt doping. The 3-D morphologies of free-standing thin-film regions, which are obtained by casting directly onto holey substrates, are investigated in detail using various energy-filtering transmission electron microscopy techniques and by electron tomography. Surface characterization is achieved by atomic force microscopy. Our results demonstrate that in order to fully characterize the unique 3-D morphologies of the block copolymer thin films, a multi-method approach is required. When casting from a binary solvent, an unexpected layered honeycomb-type morphology is revealed, which likely results from an expansion of the poly(ethylene oxide) phase. A dramatic effect of selective cation coordination on the morphology of the as-cast block copolymer films is also directly observed. Published by Elsevier Ltd.
C1 [Allen, Frances I.; Ercius, Peter; Minor, Andrew M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA.
[Allen, Frances I.; Minor, Andrew M.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Modestino, Miguel A.; Segalman, Rachel A.; Balsara, Nitash P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Modestino, Miguel A.; Segalman, Rachel A.; Balsara, Nitash P.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
RP Allen, FI (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Natl Ctr Electron Microscopy, Berkeley, CA 94720 USA.
EM FIAllen@lbl.gov
RI Foundry, Molecular/G-9968-2014;
OI Segalman, Rachel/0000-0002-4292-5103
FU Electron Microscopy of Soft Matter Program; Office of Science, Office of
Basic Energy Sciences, Materials Science and Engineering Division, of
the U.S. Department of Energy [DE-AC02-05CH11231]; Office of Science,
Office of Basic Energy Sciences, Scientific User Facilities Division, of
the U.S. Department of Energy [DE-AC02-05CH11231]
FX Financial support for this work was provided through the Electron
Microscopy of Soft Matter Program supported by the Director, Office of
Science, Office of Basic Energy Sciences, Materials Science and
Engineering Division, of the U.S. Department of Energy under Contract
No. DE-AC02-05CH11231. The TEM experiments were performed as user
projects at the National Center for Electron Microscopy and the
Molecular Foundry, Lawrence Berkeley National Laboratory, which are
supported by the Office of Science, Office of Basic Energy Sciences,
Scientific User Facilities Division, of the U.S. Department of Energy
under Contract No. DE-AC02-05CH11231. We thank Dr. Mohit Singh for the
synthesis of the block copolymer. F.I.A would also like to thank
Professor Enrique Gomez, Dr. Sergey Yakovlev and and Dr. Daniel Hallinan
for helpful discussions.
NR 27
TC 3
Z9 3
U1 0
U2 80
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0968-4328
J9 MICRON
JI Micron
PD JAN
PY 2013
VL 44
BP 442
EP 450
DI 10.1016/j.micron.2012.09.010
PG 9
WC Microscopy
SC Microscopy
GA 062NA
UT WOS:000312925300048
PM 23092928
ER
PT J
AU Dixon, RK
AF Dixon, Robert K.
TI Algae based biofuels
SO MITIGATION AND ADAPTATION STRATEGIES FOR GLOBAL CHANGE
LA English
DT Editorial Material
DE Energy security; Environmental protection; Economic growth;
Biotechnology; Algae; Biofuels
C1 US DOE, Off Energy Efficiency & Renewable Energy, Washington, DC 20585 USA.
RP Dixon, RK (reprint author), US DOE, Off Energy Efficiency & Renewable Energy, 1000 Independence Ave SW, Washington, DC 20585 USA.
EM rdixon1@thegef.org
NR 10
TC 2
Z9 2
U1 3
U2 72
PU SPRINGER
PI DORDRECHT
PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
SN 1381-2386
J9 MITIG ADAPT STRAT GL
JI Mitig. Adapt. Strateg. Glob. Chang.
PD JAN
PY 2013
VL 18
IS 1
SI SI
BP 1
EP 4
DI 10.1007/s11027-012-9412-4
PG 4
WC Environmental Sciences
SC Environmental Sciences & Ecology
GA 060NL
UT WOS:000312784900001
ER
PT J
AU Frank, ED
Elgowainy, A
Han, J
Wang, ZC
AF Frank, Edward D.
Elgowainy, Amgad
Han, Jeongwoo
Wang, Zhichao
TI Life cycle comparison of hydrothermal liquefaction and lipid extraction
pathways to renewable diesel from algae
SO MITIGATION AND ADAPTATION STRATEGIES FOR GLOBAL CHANGE
LA English
DT Article
DE Algae; Life cycle analysis; Hydrothermal liquefaction; Greenhouse gas
emissions; Renewable diesel
ID PRESSURE AQUEOUS ENVIRONMENTS; BIODIESEL PRODUCTION;
ANAEROBIC-DIGESTION; NANNOCHLOROPSIS SP; MICROALGAE; GASIFICATION; OIL;
FEEDSTOCKS; CATALYSTS; AMMONIUM
AB Algae biomass is an attractive biofuel feedstock when grown with high productivity on marginal land. Hydrothermal liquefaction (HTL) produces more oil from algae than lipid extraction (LE) does because protein and carbohydrates are converted, in part, to oil. Since nitrogen in the algae biomass is incorporated into the HTL oil, and since lipid extracted algae for generating heat and electricity are not co-produced by HTL, there are questions regarding implications for emissions and energy use. We studied the HTL and LE pathways for renewable diesel (RD) production by modeling all essential operations from nutrient manufacturing through fuel use. Our objective was to identify the key relationships affecting HTL energy consumption and emissions. LE, with identical upstream growth model and consistent hydroprocessing model, served as reference. HTL used 1.8 fold less algae than did LE but required 5.2 times more ammonia when nitrogen incorporated in the HTL oil was treated as lost. HTL RD had life cycle emissions of 31,000 gCO(2) equivalent (gCO(2)e) compared to 21,500 gCO(2)e for LE based RD per million BTU of RD produced. Greenhouse gas (GHG) emissions increased when yields exceeded 0.4 g HTL oil/g algae because insufficient carbon was left for biogas generation. Key variables in the analysis were the HTL oil yield, the hydrogen demand during upgrading, and the nitrogen content of the HTL oil. Future work requires better data for upgrading renewable oils to RD and requires consideration of nitrogen recycling during upgrading.
C1 [Frank, Edward D.; Elgowainy, Amgad; Han, Jeongwoo; Wang, Zhichao] Argonne Natl Lab, Ctr Transportat Res, Argonne, IL 60439 USA.
RP Frank, ED (reprint author), Argonne Natl Lab, Ctr Transportat Res, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM efrank@anl.gov; aelgowainy@anl.gov; jhan@anl.gov; wangz@anl.gov
RI Frank, Edward/A-8865-2012
FU Office of Biomass Program in the U.S. Department of Energy Office of
Energy Efficiency and Renewable Energy; [DE-AC02-06CH11357]
FX E.D. Frank, A. Elgowainy, J. Han, and Z. Wang performed this work for
UChicago Argonne LLC, the author in fact, as a Works Made for Hire (17
USC 201(b)). This work was sponsored by the Office of Biomass Program in
the U.S. Department of Energy Office of Energy Efficiency and Renewable
Energy. Argonne National Laboratory is a DOE laboratory managed by
UChicago Argonne, LLC, under Contract No. DE-AC02-06CH11357. The authors
thank K. C. Das (University of Georgia, Athens), Ryan Davis (National
Renewable Energy Laboratory), Jeff Miller and Meltem Urgun-Demirtas
(Argonne National Laboratory), George Oyler (Genifuel Corp.), Y. Zhang,
and G. Yu (University of Illinois) for helpful discussions.
NR 42
TC 65
Z9 65
U1 6
U2 185
PU SPRINGER
PI DORDRECHT
PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
SN 1381-2386
J9 MITIG ADAPT STRAT GL
JI Mitig. Adapt. Strateg. Glob. Chang.
PD JAN
PY 2013
VL 18
IS 1
SI SI
BP 137
EP 158
DI 10.1007/s11027-012-9395-1
PG 22
WC Environmental Sciences
SC Environmental Sciences & Ecology
GA 060NL
UT WOS:000312784900009
ER
PT J
AU Fensin, SJ
Valone, SM
Cerreta, EK
Escobedo-Diaz, JP
Gray, GT
Kang, K
Wang, J
AF Fensin, S. J.
Valone, S. M.
Cerreta, E. K.
Escobedo-Diaz, J. P.
Gray, G. T., III
Kang, K.
Wang, J.
TI Effect of grain boundary structure on plastic deformation during shock
compression using molecular dynamics
SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
LA English
DT Article
ID STRAIN-RATE RESPONSE; MECHANICAL-PROPERTIES; SPALL DAMAGE; COPPER;
BEHAVIOR; FRACTURE; FAILURE; DUCTILE; SOLIDS; METALS
AB Grain boundaries (GBs) can play an important role in governing the mechanical behavior and damage evolution of a material during both quasistatic and dynamic loading. However, the general consensus of the shock physics community has been that minute details about the GB structure should not affect the response of a material to dynamic loading. In this paper, we present results of molecular-dynamics simulations investigating whether or not small changes in boundary structure are 'recognized' by the shock wave and can in turn affect the spall strength of a material. As a test case, we study a Sigma 11 asymmetric tilt GB in copper with an ordered and a disordered structure. The results are also compared with face-centered-cubic single crystals which correspond to the crystal orientations of the two grains in the bi-crystal. These results show that ordered and disordered boundaries undergo dissimilar amounts of plastic deformation during shock loading, which leads to spall strengths that vary by 12%, likely due to differences in the GB structures.
C1 [Fensin, S. J.; Valone, S. M.; Cerreta, E. K.; Escobedo-Diaz, J. P.; Gray, G. T., III; Kang, K.; Wang, J.] Los Alamos Natl Lab, Los Alamos, NM USA.
RP Fensin, SJ (reprint author), Los Alamos Natl Lab, MST 8, Los Alamos, NM USA.
EM saryuj@lanl.gov
RI Wang, Jian/F-2669-2012;
OI Wang, Jian/0000-0001-5130-300X; Kang, Keonwook/0000-0002-8428-8288;
Escobedo-Diaz, Juan/0000-0003-2413-7119
FU US Department of Energy [DE-AC52-06NA25396]; office of Basic Energy
Sciences Advanced Simulations; Energy Frontier Research Center of
Materials at irradiation and mechanical extremes (CNIME); DOD/DOE Joint
Munitions Program; LDRD-DR [20100026]
FX Los Alamos National Laboratory is operated by LANS, LLC, for the NNSA
and the US Department of Energy under contract DE-AC52-06NA25396. This
work has been supported by the office of Basic Energy Sciences Advanced
Simulations and the Energy Frontier Research Center of Materials at
irradiation and mechanical extremes (CNIME), as well as the DOD/DOE
Joint Munitions Program and LDRD-DR 20100026. SJF and SMV also want to
acknowledge helpful discussions with R G Hoagland.
NR 46
TC 9
Z9 10
U1 3
U2 54
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0965-0393
J9 MODEL SIMUL MATER SC
JI Model. Simul. Mater. Sci. Eng.
PD JAN
PY 2013
VL 21
IS 1
AR 015011
DI 10.1088/0965-0393/21/1/015011
PG 12
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA 058YV
UT WOS:000312672100011
ER
PT J
AU Tucker, GJ
Aitken, ZH
Greer, JR
Weinberger, CR
AF Tucker, Garritt J.
Aitken, Zachary H.
Greer, Julia R.
Weinberger, Christopher R.
TI The mechanical behavior and deformation of bicrystalline nanowires
SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
LA English
DT Article
ID TILT GRAIN-BOUNDARIES; MOLECULAR-DYNAMICS SIMULATION; DISLOCATION
NUCLEATION; NANOCRYSTALLINE COPPER; FCC METALS; ATOMISTIC SIMULATIONS;
PLASTIC-DEFORMATION; MICRON SCALE; STRENGTH; ALUMINUM
AB The competition between free surfaces and internal grain boundaries as preferential sites for dislocation nucleation during plastic deformation in aluminum bicrystalline nanowires is investigated using molecular dynamics simulations at room temperature. A number of nanowires containing various minimum energy interfaces are studied under uniaxial compression at a constant applied strain rate to provide a broad, inclusive look at the competition between the two types of sources. In addition, we conduct a detailed study on the role of the grain boundaries to act as a source, sink, or obstacle for lattice dislocations, as a function of grain boundary structure. This work compares the behavior of bicrystalline nanowires containing both random high-angle boundaries and a series of symmetric tilt grain boundaries to further elucidate the effect of interface structure on its behavior. The results show that grain boundaries in nanowires can be preferred nucleation sites for dislocations and twin boundaries, in addition to efficient sinks and pinning points for migrating dislocations. Plastic deformation behavior at high imposed strains is linked to the underlying deformation processes, such as twinning, dislocation pinning, or dislocation exhaustion/starvation. We also detail some important reactions between lattice dislocations and grain boundaries observed in the simulations, along with the activation of a single-arm source. This work suggests that the cooperation of numerous mechanisms and the structure of internal grain boundaries are crucial in understanding the deformation of bicrystalline nanowires. Online supplementary data available from stacks.iop.org/MSMSE/21/015004/mmedia
C1 [Tucker, Garritt J.; Weinberger, Christopher R.] Sandia Natl Labs, Computat Mat Sci & Engn Dept, Albuquerque, NM 87185 USA.
[Aitken, Zachary H.; Greer, Julia R.] CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA.
RP Tucker, GJ (reprint author), Sandia Natl Labs, Computat Mat Sci & Engn Dept, POB 5800,MS 1411, Albuquerque, NM 87185 USA.
EM gtucker@sandia.gov
RI Weinberger, Christopher/E-2602-2011; Tucker, Garritt/A-1954-2016
OI Weinberger, Christopher/0000-0001-9550-6992; Tucker,
Garritt/0000-0002-4011-450X
FU US Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]; NSF through CAREER grant [DMR-0748267]
FX Sandia National Laboratories is a multi-program laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the US Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000. JRG gratefully
acknowledges the financial support of NSF through CAREER grant
(DMR-0748267).
NR 71
TC 8
Z9 8
U1 3
U2 69
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0965-0393
J9 MODEL SIMUL MATER SC
JI Model. Simul. Mater. Sci. Eng.
PD JAN
PY 2013
VL 21
IS 1
AR 015004
DI 10.1088/0965-0393/21/1/015004
PG 18
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA 058YV
UT WOS:000312672100004
ER
PT J
AU Ulz, MH
Mandadapu, KK
Papadopoulos, P
AF Ulz, Manfred H.
Mandadapu, Kranthi K.
Papadopoulos, Panayiotis
TI On the estimation of spatial averaging volume for determining stress
using atomistic methods
SO MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
LA English
DT Article
ID DYNAMICS; METALS
AB The estimation of stress at a continuum point from the atomistic scale requires volume averaging over a region that contains this point. A hypothesis is put forth to obtain a lower bound for the size of this region based on an analogy to the Ising model. This hypothesis is tested on copper using two classical elasticity problems.
C1 [Papadopoulos, Panayiotis] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
[Mandadapu, Kranthi K.] Sandia Natl Labs, Livermore, CA 94551 USA.
[Ulz, Manfred H.] Graz Univ Technol, Inst Strength Mat, A-8010 Graz, Austria.
RP Papadopoulos, P (reprint author), Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
EM panos@berkeley.edu
OI Ulz, Manfred/0000-0002-9240-3688
NR 26
TC 5
Z9 6
U1 0
U2 4
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0965-0393
EI 1361-651X
J9 MODEL SIMUL MATER SC
JI Model. Simul. Mater. Sci. Eng.
PD JAN
PY 2013
VL 21
IS 1
AR 015010
DI 10.1088/0965-0393/21/1/015010
PG 15
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA 058YV
UT WOS:000312672100010
ER
PT J
AU Bokulich, NA
Subramanian, S
Faith, JJ
Gevers, D
Gordon, JI
Knight, R
Mills, DA
Caporaso, JG
AF Bokulich, Nicholas A.
Subramanian, Sathish
Faith, Jeremiah J.
Gevers, Dirk
Gordon, Jeffrey I.
Knight, Rob
Mills, David A.
Caporaso, J. Gregory
TI Quality-filtering vastly improves diversity estimates from Illumina
amplicon sequencing
SO NATURE METHODS
LA English
DT Article
AB High-throughput sequencing has revolutionized microbial ecology, but read quality remains a considerable barrier to accurate taxonomy assignment and alpha-diversity assessment for microbial communities. We demonstrate that high-quality read length and abundance are the primary factors differentiating correct from erroneous reads produced by Illumina GAIIx, HiSeq and MiSeq instruments. We present guidelines for user-defined quality-filtering strategies, enabling efficient extraction of high-quality data and facilitating interpretation of Illumina sequencing results.
C1 [Caporaso, J. Gregory] Argonne Natl Lab, Inst Genom & Syst Biol, Argonne, IL 60439 USA.
[Bokulich, Nicholas A.; Mills, David A.] Univ Calif Davis, Dept Viticulture & Enol, Davis, CA 95616 USA.
[Bokulich, Nicholas A.; Mills, David A.] Univ Calif Davis, Dept Food Sci & Technol, Davis, CA 95616 USA.
[Bokulich, Nicholas A.; Mills, David A.] Univ Calif Davis, Foods Hlth Inst, Davis, CA 95616 USA.
[Subramanian, Sathish; Faith, Jeremiah J.; Gordon, Jeffrey I.] Washington Univ, Sch Med, Ctr Genome Sci & Syst Biol, St Louis, MO USA.
[Gevers, Dirk] Broad Inst MIT & Harvard, Microbial Syst & Communities Genome Sequencing &, Cambridge, MA USA.
[Knight, Rob] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA.
[Knight, Rob] Univ Colorado, Howard Hughes Med Inst, Boulder, CO 80309 USA.
[Caporaso, J. Gregory] No Arizona Univ, Dept Comp Sci, Flagstaff, AZ 86011 USA.
RP Caporaso, JG (reprint author), Argonne Natl Lab, Inst Genom & Syst Biol, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM gregcaporaso@gmail.com
RI Knight, Rob/D-1299-2010
FU US National Institutes of Health [NIH DK78669, NIH R01HD059127, NIH
U54HG004969]; Juvenile Diabetes Research Fund; Crohn's and Colitis
Foundation of America; Howard Hughes Medical Institute; Dannon
Probiotics Fellow Program (The Dannon Company); Wine Spectator
scholarship
FX We thank G. Giannoukos (Broad Institute of MIT and Harvard), I.
Rasolonjatovo (Illumina), M. Gebert (University of Colorado, Boulder)
and L. Wegener Parfrey (University of Colorado, Boulder) for
contributing mock community sequencing data used in this study, and S.
Huse and A. Gonzalez for useful feedback and discussions of this
manuscript. This work was supported in part by grants from the US
National Institutes of Health (NIH DK78669 to J.I.G., NIH R01HD059127 to
D.A.M. and NIH U54HG004969 to D.G.), the Juvenile Diabetes Research Fund
(D.G.), the Crohn's and Colitis Foundation of America (J.I.G. and D.G.),
and the Howard Hughes Medical Institute. N.A.B. was supported by the
2012-2013 Dannon Probiotics Fellow Program (The Dannon Company) and a
Wine Spectator scholarship.
NR 15
TC 265
Z9 274
U1 17
U2 233
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1548-7091
J9 NAT METHODS
JI Nat. Methods
PD JAN
PY 2013
VL 10
IS 1
BP 57
EP U11
DI 10.1038/NMETH.2276
PG 4
WC Biochemical Research Methods
SC Biochemistry & Molecular Biology
GA 060WW
UT WOS:000312810100036
PM 23202435
ER
PT J
AU Kyoung, MJ
Zhang, YX
Diao, JJ
Chu, S
Brunger, AT
AF Kyoung, Minjoung
Zhang, Yunxiang
Diao, Jiajie
Chu, Steven
Brunger, Axel T.
TI Studying calcium-triggered vesicle fusion in a single vesicle-vesicle
content and lipid-mixing system
SO NATURE PROTOCOLS
LA English
DT Article
ID MEMBRANE-FUSION; SNARE COMPLEX; IN-VITRO; NEUROTRANSMITTER RELEASE;
CENTRAL SYNAPSE; EXOCYTOSIS; MOLECULE; PROTEINS; DOCKING; CELLS
AB This protocol describes a single vesicle-vesicle microscopy system to study Ca2+-triggered vesicle fusion. Donor vesicles contain reconstituted synaptobrevin and synaptotagmin-1. Acceptor vesicles contain reconstituted syntaxin and synaptosomal-associated protein 25 (SNAP-25), and they are tethered to a PEG-coated glass surface. Donor vesicles are mixed with the tethered acceptor vesicles and incubated for several minutes at a zero-Ca2+ concentration, resulting in a collection of single interacting vesicle pairs. The donor vesicles also contain two spectrally distinct fluorophores that allow simultaneous monitoring of temporal changes of the content and membrane. Upon Ca2+ injection into the sample chamber, our system therefore differentiates between hemifusion and complete fusion of interacting vesicle pairs and determines the temporal sequence of these events on a sub-100-millisecond time scale. Other factors such as complexin can be easily added. Our system is unique in that it monitors both content and lipid mixing and starts from a metastable state of interacting vesicle pairs before Ca2+ injection.
C1 [Kyoung, Minjoung; Zhang, Yunxiang; Diao, Jiajie; Brunger, Axel T.] Stanford Univ, Dept Mol & Cellular Physiol, Stanford, CA 94305 USA.
[Kyoung, Minjoung; Zhang, Yunxiang; Diao, Jiajie; Brunger, Axel T.] Stanford Univ, Dept Neurol & Neurol Sci, Stanford, CA 94305 USA.
[Kyoung, Minjoung; Zhang, Yunxiang; Diao, Jiajie; Brunger, Axel T.] Stanford Univ, Dept Biol Struct, Stanford, CA 94305 USA.
[Kyoung, Minjoung; Zhang, Yunxiang; Diao, Jiajie; Brunger, Axel T.] Stanford Univ, Dept Photon Sci, Stanford, CA 94305 USA.
[Kyoung, Minjoung; Diao, Jiajie; Brunger, Axel T.] Stanford Univ, Howard Hughes Med Inst, Stanford, CA 94305 USA.
[Zhang, Yunxiang; Chu, Steven] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Zhang, Yunxiang; Chu, Steven] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Zhang, Yunxiang; Chu, Steven] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
RP Brunger, AT (reprint author), Stanford Univ, Dept Mol & Cellular Physiol, Stanford, CA 94305 USA.
EM brunger@stanford.edu
RI Diao, Jiajie/A-3425-2008;
OI Diao, Jiajie/0000-0003-4288-3203; Brunger, Axel/0000-0001-5121-2036
FU US National Institutes of Health [R37-MH63105]
FX This work was supported by US National Institutes of Health grant no.
R37-MH63105 to A.T.B. We thank M. Padolina for making the video of the
acceptor and donor vesicle preparation; and D. Cipriano, R. Garland and
M. Padolina for critical reading of the manuscript.
NR 42
TC 28
Z9 28
U1 6
U2 65
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 JAN
PY 2013
VL 8
IS 1
BP 1
EP 16
DI 10.1038/nprot.2012.134
PG 16
WC Biochemical Research Methods
SC Biochemistry & Molecular Biology
GA 064DO
UT WOS:000313051300001
PM 23222454
ER
PT J
AU Volkow, ND
Kim, SW
Wang, GJ
Alexoff, D
Logan, J
Muench, L
Shea, C
Telang, F
Fowler, JS
Wong, C
Benveniste, H
Tomasi, D
AF Volkow, Nora D.
Kim, Sung Won
Wang, Gene-Jack
Alexoff, David
Logan, Jean
Muench, Lisa
Shea, Colleen
Telang, Frank
Fowler, Joanna S.
Wong, Christopher
Benveniste, Helene
Tomasi, Dardo
TI Acute alcohol intoxication decreases glucose metabolism but increases
acetate uptake in the human brain
SO NEUROIMAGE
LA English
DT Article
DE Glia; PET; FDG; Alcoholism; Withdrawal; Acetate
ID ETHANOL WITHDRAWAL SYNDROME; CEREBRAL-BLOOD-FLOW; RAT-BRAIN; IN-VIVO;
ASTROCYTES; TRANSPORT; STIMULATION; MARKER; PET; CONSEQUENCES
AB Alcohol intoxication results in marked reductions in brain glucose metabolism, which we hypothesized reflect not just its GABAergic enhancing effects but also the metabolism of acetate as an alternative brain energy source. To test this hypothesis we separately assessed the effects of alcohol intoxication on brain glucose and acetate metabolism using Positron Emission Tomography (PET). We found that alcohol intoxication significantly decreased whole brain glucose metabolism (measured with FOG) with the largest decrements in cerebellum and occipital cortex and the smallest in the thalamus. In contrast, alcohol intoxication caused a significant increase in [1-C-11]acetate brain uptake (measured as standard uptake value, SUV), with the largest increases occurring in the cerebellum and the smallest in the thalamus. In heavy alcohol drinkers [1-C-11]acetate brain uptake during alcohol challenge tended to be higher than in occasional drinkers (p<0.06) and the increases in [1-C-11]acetate uptake in cerebellum with alcohol were positively associated with the reported amount of alcohol consumed (r=0.66, p<0.01). Our findings corroborate a reduction of brain glucose metabolism during intoxication and document an increase in brain acetate uptake. The opposite changes observed between regional brain metabolic decrements and regional increases in [1-C-11]acetate uptake support the hypothesis that during alcohol intoxication the brain may rely on acetate as an alternative brain energy source and provides preliminary evidence that heavy alcohol exposures may facilitate the use of acetate as an energy substrate. These findings raise the question of the potential therapeutic benefits that increasing plasma acetate concentration (i.e. ketogenic diets) may have in alcoholics undergoing alcohol detoxification. (C) 2012 Published by Elsevier Inc.
C1 [Volkow, Nora D.] NIDA, Bethesda, MD 20892 USA.
[Volkow, Nora D.; Kim, Sung Won; Muench, Lisa; Telang, Frank; Wong, Christopher; Tomasi, Dardo] NIAAA, Bethesda, MD 20892 USA.
[Wang, Gene-Jack; Alexoff, David; Logan, Jean; Shea, Colleen; Fowler, Joanna S.] Brookhaven Natl Lab, Dept Med, Upton, NY 11973 USA.
[Benveniste, Helene] SUNY Stony Brook, Dept Anesthesiol, Stony Brook, NY 11794 USA.
RP Volkow, ND (reprint author), NIDA, 6001 Execut Blvd 6001,Room 5274, Bethesda, MD 20892 USA.
EM nvolkow@nida.nih.gov
RI Tomasi, Dardo/J-2127-2015
FU NIH's Intramural Research Program (NIAAA); DOE [DE-AC01-76CH00016]
FX We thank David Schlyer, Paul Vaska, Youwen Xu, Pauline Carter, Millard
Jayne and Karen Apelskog for their contributions and Ruben Baler for
editorial assistance. Research was supported by NIH's Intramural
Research Program (NIAAA) and by DOE (DE-AC01-76CH00016).
NR 52
TC 22
Z9 23
U1 0
U2 23
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1053-8119
EI 1095-9572
J9 NEUROIMAGE
JI Neuroimage
PD JAN 1
PY 2013
VL 64
BP 277
EP 283
DI 10.1016/j.neuroimage.2012.08.057
PG 7
WC Neurosciences; Neuroimaging; Radiology, Nuclear Medicine & Medical
Imaging
SC Neurosciences & Neurology; Radiology, Nuclear Medicine & Medical Imaging
GA 056PU
UT WOS:000312504200026
PM 22947541
ER
PT J
AU Burr, T
Williams, B
Croft, S
White, M
Hanson, K
AF Burr, Tom
Williams, Brian
Croft, Stephen
White, Morgan
Hanson, Ken
TI Meta-Analysis Options for Inconsistent Nuclear Measurements
SO NUCLEAR SCIENCE AND ENGINEERING
LA English
DT Article
ID MODELS
AB Meta-analysis aims to combine results from multiple experiments. For example, a neutron reaction rate or cross section is typically measured in multiple experiments, and a single estimate and its uncertainty are provided for users of the estimated reaction rate. It is often difficult to combine estimates from multiple laboratories because there can be important differences in experimental protocols among laboratories and because laboratories do not always provide all the information needed to assess the estimate's uncertainty, particularly if total uncertainty (random and systematic) is required. The paper illustrates that explicit measurement error models are essential for understanding measurement processes and for guiding how to combine multiple measurements, whether the measurements are consistent or not. We emphasize that both the consensus estimate and its estimated uncertainty depend on the assumed measurement error model, and we investigate measurement error model selection options for two examples.
C1 [Burr, Tom; Williams, Brian; Croft, Stephen; White, Morgan; Hanson, Ken] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Burr, T (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM tburr@lanl.gov
NR 22
TC 1
Z9 1
U1 0
U2 6
PU AMER NUCLEAR SOC
PI LA GRANGE PK
PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA
SN 0029-5639
J9 NUCL SCI ENG
JI Nucl. Sci. Eng.
PD JAN
PY 2013
VL 173
IS 1
BP 15
EP 27
PG 13
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 064RB
UT WOS:000313092000002
ER
PT J
AU Roberts, JA
Rearden, BT
Wilson, PPH
AF Roberts, Jeremy A.
Rearden, Bradley T.
Wilson, Paul P. H.
TI Determination and Application of Partial Biases in Criticality Safety
Validation
SO NUCLEAR SCIENCE AND ENGINEERING
LA English
DT Article
ID SENSITIVITY
AB This paper presents a method for determining partial biases and bias uncertainties for application in fission product burnup credit criticality safety analysis. The contribution of each nuclide to the overall system k(eff) bias and the bias uncertainty are determined via the generalized linear least squares method. Where experimental benchmarks are available to validate specific nuclides, sensitivity and uncertainty analysis is used to project biases observed in the benchmarks to biases appropriate for the safety system. Two weighting schemes are proposed to produce an overall bias in the safety system from several single partial biases. Finally, these methods are used to determine partial biases for Sm-149 and Rh-103 from two experiment series and to apply these biases to a representative used fuel safety system. The biases obtained are compared to bounding estimates, and the sensitivity of the results to relevant assumptions is addressed.
C1 [Roberts, Jeremy A.; Wilson, Paul P. H.] Univ Wisconsin, Dept Engn Phys, Madison, WI 53706 USA.
[Rearden, Bradley T.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Roberts, JA (reprint author), Univ Wisconsin, Dept Engn Phys, 1500 Engn Dr, Madison, WI 53706 USA.
EM robertsj@mit.edu
FU U.S. Department of Energy's (DOE's) Advanced Fuel Cycle Initiative
University Fellowship Program; DOE's Nuclear Criticality Safety Program
FX The first author was supported by the U.S. Department of Energy's
(DOE's) Advanced Fuel Cycle Initiative University Fellowship Program.
The second author was supported by DOE's Nuclear Criticality Safety
Program.
NR 19
TC 0
Z9 0
U1 0
U2 4
PU AMER NUCLEAR SOC
PI LA GRANGE PK
PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA
SN 0029-5639
EI 1943-748X
J9 NUCL SCI ENG
JI Nucl. Sci. Eng.
PD JAN
PY 2013
VL 173
IS 1
BP 43
EP 57
PG 15
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 064RB
UT WOS:000313092000004
ER
PT J
AU Piet, SJ
AF Piet, Steven J.
TI When Is the Simple Radiotoxicity Approach Useful for Advanced Fuel Cycle
System Assessments Given the Existence of Complex Performance Dose
Assessments?
SO NUCLEAR SCIENCE AND ENGINEERING
LA English
DT Article
ID FUSION-REACTORS; EBR-II; SAFETY; WASTE
AB Engineers often face the general question of which approximations are appropriate for a given analytical task. In particular, when is a simpler model useful if a more complex model also exists? This paper explores this question in the domain of radiotoxicity relative to geologic disposal performance dose assessments.
Criterion 1 requires that the simpler approach, radiotoxicity, must be calculated correctly. The concept of ingestion radiotoxic inventories is analogous to the inventory of toxic chemicals in other industries. From a decision analysis perspective, it is also somewhat analogous to the nuclear reactor safety concept of "passive safety." This paper explains some of the issues in calculating radio toxicity, motivated by the author's observations of errors in the literature: not accounting for radioactive progeny, misunderstanding natural "ore," and focusing on transuranic (TRU) isotopes without adequate attention to actinide decay products. For example, Th/U-233 fuel cycles do have lower amounts of TRU isotopes than U/Pu-239 fuel cycles, but that does not necessarily mean lower long-term hazard.
Criterion 2 requires that the uncertainties in the more complex approach, performance dose assessments, must raise issues for the assessments' intended purposes in which case, radiotoxic inventory may be of assistance until those issues are resolved. Performance dose assessments were developed for, and are legally the way to show, compliance with regulations, but the uncertainties are large. Less obvious is the degree to which dose assessments are applicable to other purposes-comparing fuel cycle options prior to site selection and showing the safety of a fuel cycle and waste management approach to the public. In the last sense especially, performance dose assessments are analogous to probabilistic risk assessments for nuclear reactor safety. The United States lacks a selected consensus site, selected fuel cycle approach (direct disposal versus recycling), and selected waste form. Thus, the paper does not intend to discuss all the issues with performance dose assessments but rather intends to focus on only those performance dose uncertainties that raise issues when comparing fuel cycles. Uncertainties associated with whether a generic geological environment is attractive or a specific location meets requirements are beyond the scope of this paper. Ingestion radiotoxicity correlates with heat, gamma, and inhalation radiotoxicity. Thus, options that are relatively high in ingestion radiotoxicity tend to be high in other parameters. Therefore, reduction in ingestion radiotoxicity means both that the potential source term for release is lower but also that one driving force for release (heat) is also lower. However, the most important time frames differ as heat is mainly an issue in decades and centuries after reactor discharge, but ingestion radio toxicity is mainly an issue during longer time periods.
Ingestion radiotoxicity points to the importance of actinides in long-term waste management, followed by specific fission products such as Tc-99, I-129, Zr-93, Cs-135, and Se-79. TRU isotopes were important in four of five generic geologic environments recently studied independently with used fuel disposal experts as were the same fission products as noted from radiotoxicity in part because waste assessments must include multiple exposure pathways including human intrusion and drilling into the waste. Dose calculations that were made for used fuel disposal may be misleading if extrapolated to disposal of only the remnants of used fuel separation because the chemistry of waste will differ. Radiotoxicity can be misleading if used to strictly rank order among individual isotopes if a specific disposal option is well known. Hybrid approaches that incorporate radiotoxicity and features of full performance assessments may have value.
C1 Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Piet, SJ (reprint author), Idaho Natl Lab, Mail Stop 3870,2525 N Fremont, Idaho Falls, ID 83415 USA.
EM pietsteven@hotmail.com
FU DOE Idaho Operations Office [DE-AC07-05ID14517]
FX This paper was prepared for the U.S. DOE Office of Nuclear Energy,
Science, and Technology under DOE Idaho Operations Office contract
DE-AC07-05ID14517. The author thanks his many colleagues over the past
several years for helpful conversations on this topic, including B.
Dixon, S. Bays, R. Weiner, M. Nutt, N. Soelberg., P. Swift, and two
anonymous reviewers of the manuscript.
NR 57
TC 3
Z9 3
U1 0
U2 6
PU AMER NUCLEAR SOC
PI LA GRANGE PK
PA 555 N KENSINGTON AVE, LA GRANGE PK, IL 60526 USA
SN 0029-5639
J9 NUCL SCI ENG
JI Nucl. Sci. Eng.
PD JAN
PY 2013
VL 173
IS 1
BP 58
EP 81
PG 24
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA 064RB
UT WOS:000313092000005
ER
PT J
AU Tanaka, K
Henry, CS
Zinner, JF
Jolivet, E
Cohoon, MP
Xia, FF
Bidnenko, V
Ehrlich, SD
Stevens, RL
Noirot, P
AF Tanaka, Kosei
Henry, Christopher S.
Zinner, Jenifer F.
Jolivet, Edmond
Cohoon, Matthew P.
Xia, Fangfang
Bidnenko, Vladimir
Ehrlich, S. Dusko
Stevens, Rick L.
Noirot, Philippe
TI Building the repertoire of dispensable chromosome regions in Bacillus
subtilis entails major refinement of cognate large-scale metabolic model
SO NUCLEIC ACIDS RESEARCH
LA English
DT Article
ID ESCHERICHIA-COLI GENOME; REDUCED-GENOME; RNASE-P; TRANSCRIPTIONAL
REGULATION; THERMODYNAMIC ANALYSIS; SYNTHETIC BIOLOGY; GENE;
ESSENTIALITY; PATHWAY; CELL
AB The nonessential regions in bacterial chromosomes are ill-defined due to incomplete functional information. Here, we establish a comprehensive repertoire of the genome regions that are dispensable for growth of Bacillus subtilis in a variety of media conditions. In complex medium, we attempted deletion of 157 individual regions ranging in size from 2 to 159 kb. A total of 146 deletions were successful in complex medium, whereas the remaining regions were subdivided to identify new essential genes (4) and coessential gene sets (7). Overall, our repertoire covers similar to 76% of the genome. We screened for viability of mutant strains in rich defined medium and glucose minimal media. Experimental observations were compared with predictions by the iBsu1103 model, revealing discrepancies that led to numerous model changes, including the large-scale application of model reconciliation techniques. We ultimately produced the iBsu1103V2 model and generated predictions of metabolites that could restore the growth of unviable strains. These predictions were experimentally tested and demonstrated to be correct for 27 strains, validating the refinements made to the model. The iBsu1103V2 model has improved considerably at predicting loss of viability, and many insights gained from the model revisions have been integrated into the Model SEED to improve reconstruction of other microbial models.
C1 [Tanaka, Kosei; Jolivet, Edmond; Bidnenko, Vladimir; Ehrlich, S. Dusko; Noirot, Philippe] INRA, UMR Micalis 1319, F-78350 Jouy En Josas, France.
[Tanaka, Kosei; Bidnenko, Vladimir; Ehrlich, S. Dusko; Noirot, Philippe] AgroParisTech, UMR Micalis, F-78350 Jouy En Josas, France.
[Henry, Christopher S.; Zinner, Jenifer F.; Xia, Fangfang; Stevens, Rick L.] Argonne Natl Lab, Dept Math & Comp Sci, Argonne, IL 60439 USA.
[Cohoon, Matthew P.; Stevens, Rick L.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA.
RP Noirot, P (reprint author), INRA, UMR Micalis 1319, F-78350 Jouy En Josas, France.
EM chenry@mcs.anl.gov; philippe.noirot@jouy.inra.fr
FU U.S. Department of Energy [DE-ACO2-06CH11357]; European Commission
[FP7-244093]
FX The U.S. Department of Energy [under contract DE-ACO2-06CH11357];
European Commission 7th Framework project BaSynthec [FP7-244093].
Funding for open access charge: European Commission 7th Framework
project BaSynthec [FP7-244093].
NR 51
TC 26
Z9 27
U1 1
U2 27
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0305-1048
J9 NUCLEIC ACIDS RES
JI Nucleic Acids Res.
PD JAN
PY 2013
VL 41
IS 1
BP 687
EP 699
DI 10.1093/nar/gks963
PG 13
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 061ZW
UT WOS:000312889900089
PM 23109554
ER
PT J
AU Blake, JA
Dolan, M
Drabkin, H
Hill, DP
Ni, L
Sitnikov, D
Bridges, S
Burgess, S
Buza, T
McCarthy, F
Peddinti, D
Pillai, L
Carbon, S
Dietze, H
Ireland, A
Lewis, SE
Mungall, CJ
Gaudet, P
Chisholm, RL
Fey, P
Kibbe, WA
Basu, S
Siegele, DA
McIntosh, BK
Renfro, DP
Zweifel, AE
Hu, JC
Brown, NH
Tweedie, S
Alam-Faruque, Y
Apweiler, R
Auchinchloss, A
Axelsen, K
Bely, B
Blatter, MC
Bonilla, C
Bougueleret, L
Boutet, E
Breuza, L
Bridge, A
Chan, WM
Chavali, G
Coudert, E
Dimmer, E
Estreicher, A
Famiglietti, L
Feuermann, M
Gos, A
Gruaz-Gumowski, N
Hieta, R
Hinz, U
Hulo, C
Huntley, R
James, J
Jungo, F
Keller, G
Laiho, K
Legge, D
Lemercier, P
Lieberherr, D
Magrane, M
Martin, MJ
Masson, P
Mutowo-Muellenet, P
O'Donovan, C
Pedruzzi, I
Pichler, K
Poggioli, D
Millan, PP
Poux, S
Rivoire, C
Roechert, B
Sawford, T
Schneider, M
Stutz, A
Sundaram, S
Tognolli, M
Xenarios, I
Foulger, R
Lomax, J
Roncaglia, P
Khodiyar, VK
Lovering, RC
Talmud, PJ
Chibucos, M
Giglio, MG
Chang, HY
Hunter, S
McAnulla, C
Mitchell, A
Sangrador, A
Stephan, R
Harris, MA
Oliver, SG
Rutherford, K
Wood, V
Bahler, J
Lock, A
Kersey, PJ
McDowall, MD
Staines, DM
Dwinell, M
Shimoyama, M
Laulederkind, S
Hayman, T
Wang, SJ
Petri, V
Lowry, T
D'Eustachio, P
Matthews, L
Balakrishnan, R
Binkley, G
Cherry, JM
Costanzo, MC
Dwight, SS
Engel, SR
Fisk, DG
Hitz, BC
Hong, EL
Karra, K
Miyasato, SR
Nash, RS
Park, J
Skrzypek, MS
Weng, S
Wong, ED
Berardini, TZ
Li, D
Huala, E
Mi, H
Thomas, PD
Chan, J
Kishore, R
Sternberg, P
Van Auken, K
Howe, D
Westerfield, M
AF Blake, J. A.
Dolan, M.
Drabkin, H.
Hill, D. P.
Ni, Li
Sitnikov, D.
Bridges, S.
Burgess, S.
Buza, T.
McCarthy, F.
Peddinti, D.
Pillai, L.
Carbon, S.
Dietze, H.
Ireland, A.
Lewis, S. E.
Mungall, C. J.
Gaudet, P.
Chisholm, R. L.
Fey, P.
Kibbe, W. A.
Basu, S.
Siegele, D. A.
McIntosh, B. K.
Renfro, D. P.
Zweifel, A. E.
Hu, J. C.
Brown, N. H.
Tweedie, S.
Alam-Faruque, Y.
Apweiler, R.
Auchinchloss, A.
Axelsen, K.
Bely, B.
Blatter, M-C.
Bonilla, C.
Bougueleret, L.
Boutet, E.
Breuza, L.
Bridge, A.
Chan, W. M.
Chavali, G.
Coudert, E.
Dimmer, E.
Estreicher, A.
Famiglietti, L.
Feuermann, M.
Gos, A.
Gruaz-Gumowski, N.
Hieta, R.
Hinz, U.
Hulo, C.
Huntley, R.
James, J.
Jungo, F.
Keller, G.
Laiho, K.
Legge, D.
Lemercier, P.
Lieberherr, D.
Magrane, M.
Martin, M. J.
Masson, P.
Mutowo-Muellenet, P.
O'Donovan, C.
Pedruzzi, I.
Pichler, K.
Poggioli, D.
Millan, P. Porras
Poux, S.
Rivoire, C.
Roechert, B.
Sawford, T.
Schneider, M.
Stutz, A.
Sundaram, S.
Tognolli, M.
Xenarios, I.
Foulger, R.
Lomax, J.
Roncaglia, P.
Khodiyar, V. K.
Lovering, R. C.
Talmud, P. J.
Chibucos, M.
Giglio, M. Gwinn
Chang, H-Y.
Hunter, S.
McAnulla, C.
Mitchell, A.
Sangrador, A.
Stephan, R.
Harris, M. A.
Oliver, S. G.
Rutherford, K.
Wood, V.
Bahler, J.
Lock, A.
Kersey, P. J.
McDowall, M. D.
Staines, D. M.
Dwinell, M.
Shimoyama, M.
Laulederkind, S.
Hayman, T.
Wang, S-J
Petri, V.
Lowry, T.
D'Eustachio, P.
Matthews, L.
Balakrishnan, R.
Binkley, G.
Cherry, J. M.
Costanzo, M. C.
Dwight, S. S.
Engel, S. R.
Fisk, D. G.
Hitz, B. C.
Hong, E. L.
Karra, K.
Miyasato, S. R.
Nash, R. S.
Park, J.
Skrzypek, M. S.
Weng, S.
Wong, E. D.
Berardini, T. Z.
Li, D.
Huala, E.
Mi, H.
Thomas, P. D.
Chan, J.
Kishore, R.
Sternberg, P.
Van Auken, K.
Howe, D.
Westerfield, M.
CA Gene Ontology Consortium
TI Gene Ontology Annotations and Resources
SO NUCLEIC ACIDS RESEARCH
LA English
DT Article
AB The Gene Ontology (GO) Consortium (GOC, http://www.geneontology.org) is a community-based bioinformatics resource that classifies gene product function through the use of structured, controlled vocabularies. Over the past year, the GOC has implemented several processes to increase the quantity, quality and specificity of GO annotations. First, the number of manual, literature-based annotations has grown at an increasing rate. Second, as a result of a new 'phylogenetic annotation' process, manually reviewed, homology-based annotations are becoming available for a broad range of species. Third, the quality of GO annotations has been improved through a streamlined process for, and automated quality checks of, GO annotations deposited by different annotation groups. Fourth, the consistency and correctness of the ontology itself has increased by using automated reasoning tools. Finally, the GO has been expanded not only to cover new areas of biology through focused interaction with experts, but also to capture greater specificity in all areas of the ontology using tools for adding new combinatorial terms. The GOC works closely with other ontology developers to support integrated use of terminologies. The GOC supports its user community through the use of e-mail lists, social media and web-based resources.
C1 [Balakrishnan, R.; Binkley, G.; Cherry, J. M.; Costanzo, M. C.; Dwight, S. S.; Engel, S. R.; Fisk, D. G.; Hitz, B. C.; Hong, E. L.; Karra, K.; Miyasato, S. R.; Nash, R. S.; Park, J.; Skrzypek, M. S.; Weng, S.; Wong, E. D.] Stanford Univ, Dept Genet, SGD, Stanford, CA 94305 USA.
[Blake, J. A.; Dolan, M.; Drabkin, H.; Hill, D. P.; Ni, Li; Sitnikov, D.] Jackson Lab, MGI, Bar Harbor, ME 04609 USA.
[Bridges, S.; Burgess, S.; Buza, T.; McCarthy, F.; Peddinti, D.; Pillai, L.] Mississippi State Univ, AgBase, Starkville, MS USA.
[Carbon, S.; Dietze, H.; Ireland, A.; Lewis, S. E.; Mungall, C. J.] LBNL, BBOP, Berkeley, CA USA.
[Gaudet, P.; Chisholm, R. L.; Fey, P.; Kibbe, W. A.; Basu, S.] Northwestern Univ, DictyBase, Chicago, IL 60611 USA.
[Siegele, D. A.; McIntosh, B. K.; Renfro, D. P.; Zweifel, A. E.; Hu, J. C.] Texas A&M Univ, Dept Biochem & Biophys, EcoliWiki, College Stn, TX 77843 USA.
[Siegele, D. A.; McIntosh, B. K.; Renfro, D. P.; Zweifel, A. E.; Hu, J. C.] Texas A&M Univ, Dept Biol, EcoliWiki, College Stn, TX 77843 USA.
[Brown, N. H.; Tweedie, S.] Univ Cambridge, Gurdon Inst, FlyBase, Cambridge, England.
[Brown, N. H.; Tweedie, S.] Univ Cambridge, Dept Genet, Cambridge CB2 3EH, England.
[Alam-Faruque, Y.; Apweiler, R.; Auchinchloss, A.; Axelsen, K.; Bely, B.; Blatter, M-C.; Bonilla, C.; Bougueleret, L.; Boutet, E.; Breuza, L.; Bridge, A.; Chan, W. M.; Chavali, G.; Coudert, E.; Dimmer, E.; Estreicher, A.; Famiglietti, L.; Feuermann, M.; Gos, A.; Gruaz-Gumowski, N.; Hieta, R.; Hinz, U.; Hulo, C.; Huntley, R.; James, J.; Jungo, F.; Keller, G.; Laiho, K.; Legge, D.; Lemercier, P.; Lieberherr, D.; Magrane, M.; Martin, M. J.; Masson, P.; Mutowo-Muellenet, P.; O'Donovan, C.; Pedruzzi, I.; Pichler, K.; Poggioli, D.; Millan, P. Porras; Poux, S.; Rivoire, C.; Roechert, B.; Sawford, T.; Schneider, M.; Stutz, A.; Sundaram, S.; Tognolli, M.; Xenarios, I.] UniProtKB EBI, Hinxton, Cambs, England.
[Alam-Faruque, Y.; Apweiler, R.; Auchinchloss, A.; Axelsen, K.; Bely, B.; Blatter, M-C.; Bonilla, C.; Bougueleret, L.; Boutet, E.; Breuza, L.; Bridge, A.; Chan, W. M.; Chavali, G.; Coudert, E.; Dimmer, E.; Estreicher, A.; Famiglietti, L.; Feuermann, M.; Gos, A.; Gruaz-Gumowski, N.; Hieta, R.; Hinz, U.; Hulo, C.; Huntley, R.; James, J.; Jungo, F.; Keller, G.; Laiho, K.; Legge, D.; Lemercier, P.; Lieberherr, D.; Magrane, M.; Martin, M. J.; Masson, P.; Mutowo-Muellenet, P.; O'Donovan, C.; Pedruzzi, I.; Pichler, K.; Poggioli, D.; Millan, P. Porras; Poux, S.; Rivoire, C.; Roechert, B.; Sawford, T.; Schneider, M.; Stutz, A.; Sundaram, S.; Tognolli, M.; Xenarios, I.] Swiss Inst Bioinformat, SIB, Geneva, Switzerland.
[Alam-Faruque, Y.; Apweiler, R.; Auchinchloss, A.; Axelsen, K.; Bely, B.; Blatter, M-C.; Bonilla, C.; Bougueleret, L.; Boutet, E.; Breuza, L.; Bridge, A.; Chan, W. M.; Chavali, G.; Coudert, E.; Dimmer, E.; Estreicher, A.; Famiglietti, L.; Feuermann, M.; Gos, A.; Gruaz-Gumowski, N.; Hieta, R.; Hinz, U.; Hulo, C.; Huntley, R.; James, J.; Jungo, F.; Keller, G.; Laiho, K.; Legge, D.; Lemercier, P.; Lieberherr, D.; Magrane, M.; Martin, M. J.; Masson, P.; Mutowo-Muellenet, P.; O'Donovan, C.; Pedruzzi, I.; Pichler, K.; Poggioli, D.; Millan, P. Porras; Poux, S.; Rivoire, C.; Roechert, B.; Sawford, T.; Schneider, M.; Stutz, A.; Sundaram, S.; Tognolli, M.; Xenarios, I.] PIR Georgetown, Washington, DC USA.
[Foulger, R.; Lomax, J.; Roncaglia, P.] GO EBI, Hinxton, Cambs, England.
[Khodiyar, V. K.; Lovering, R. C.; Talmud, P. J.] UCL, Inst Cardiovasc Sci, London, England.
[Chibucos, M.; Giglio, M. Gwinn] Univ Maryland, Sch Med, Inst Genome Sci, Baltimore, MD 21201 USA.
[Chang, H-Y.; Hunter, S.; McAnulla, C.; Mitchell, A.; Sangrador, A.] EBI, InterPro, Hinxton, Cambs, England.
[Stephan, R.] MTBBASE, Berlin, Germany.
[Harris, M. A.; Oliver, S. G.; Rutherford, K.; Wood, V.] Univ Cambridge, PomBase, Cambridge, England.
[Bahler, J.; Lock, A.] UCL, PomBase, London, England.
[Kersey, P. J.; McDowall, M. D.; Staines, D. M.] EBI, PomBase, Hinxton, Cambs, England.
[Dwinell, M.; Shimoyama, M.; Laulederkind, S.; Hayman, T.; Wang, S-J; Petri, V.; Lowry, T.] Med Coll Wisconsin, RGD, Milwaukee, WI 53226 USA.
[D'Eustachio, P.; Matthews, L.] NYU, Sch Med, Dept Biochem, Reactome, New York, NY 10016 USA.
[Berardini, T. Z.; Li, D.; Huala, E.] Carnegie Inst Sci, Dept Plant Biol, TAIR, Stanford, CA USA.
[Mi, H.; Thomas, P. D.] USC, Los Angeles, CA USA.
[Chan, J.; Kishore, R.; Sternberg, P.; Van Auken, K.] CALTECH, WormBase, Pasadena, CA 91125 USA.
[Howe, D.; Westerfield, M.] Univ Oregon, ZFIN, Eugene, OR 97403 USA.
RP Balakrishnan, R (reprint author), Stanford Univ, Dept Genet, SGD, Stanford, CA 94305 USA.
EM ramab@stanford.edu
RI Bahler, Jurg/B-4572-2009; Pedruzzi, Ivo/O-7423-2015; Huntley,
Rachael/R-1036-2016; Kibbe, Warren/B-2106-2010;
OI Chibucos, Marcus/0000-0001-9586-0780; Hunter, Sarah/0000-0003-2453-0770;
Mutowo, Prudence/0000-0002-4646-4172; D'Eustachio,
Peter/0000-0002-5494-626X; Magrane, Michele/0000-0003-3544-996X; Kersey,
Paul/0000-0002-7054-800X; Breuza, Lionel/0000-0002-8075-8625; Xenarios,
Ioannis/0000-0002-3413-6841; Martin, Maria-Jesus/0000-0001-5454-2815;
Poux, Sylvain/0000-0001-7299-6685; Bridge, Alan/0000-0003-2148-9135;
O'Donovan, Claire/0000-0001-8051-7429; Sangrador,
Amaia/0000-0001-6688-429X; Rutherford, Kim/0000-0001-6277-726X; Engel,
Stacia/0000-0001-5472-917X; Matthews, Lisa/0000-0001-5707-3065; Wood,
Valerie/0000-0001-6330-7526; Siegele, Deborah/0000-0001-8935-0696;
Lomax, Jane/0000-0001-8865-4321; Cherry, J. Michael/0000-0001-9163-5180;
Talmud, Philippa/0000-0002-5560-1933; Lewis,
Suzanna/0000-0002-8343-612X; Tweedie, Susan/0000-0003-1818-8243; Bahler,
Jurg/0000-0003-4036-1532; Pedruzzi, Ivo/0000-0001-8561-7170; Huntley,
Rachael/0000-0001-6718-3559; Kibbe, Warren/0000-0001-5622-7659; Staines,
Daniel/0000-0002-7564-9125; Khodiyar, Varsha/0000-0002-2743-6918;
Apweiler, Rolf/0000-0001-7078-200X; McDowall, Mark/0000-0002-6666-602X;
Pichler, Klemens/0000-0001-6099-8931; Bely, Benoit/0000-0002-0029-9693;
Foulger, Rebecca/0000-0001-8682-8754
FU National Human Genome Research Institute (NHGRI) [U41HG002273,
1U41HG006104-03]; British Heart Foundation [SP/07/007/23671]; NHGRI
FX National Human Genome Research Institute (NHGRI) [U41HG002273 to the
Gene Ontology Consortium, 1U41HG006104-03 to the European Bioinformatics
Institute]; British Heart Foundation [SP/07/007/23671]. Funding for open
access charge: NHGRI.
NR 15
TC 165
Z9 167
U1 8
U2 43
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0305-1048
J9 NUCLEIC ACIDS RES
JI Nucleic Acids Res.
PD JAN
PY 2013
VL 41
IS D1
BP D530
EP D535
DI 10.1093/nar/gks1050
PG 6
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 062BE
UT WOS:000312893300075
ER
PT J
AU Chivian, D
Dehal, PS
Keller, K
Arkin, AP
AF Chivian, Dylan
Dehal, Paramvir S.
Keller, Keith
Arkin, Adam P.
TI metaMicrobesOnline: phylogenomic analysis of microbial communities
SO NUCLEIC ACIDS RESEARCH
LA English
DT Article
ID ENVIRONMENTAL GENOMICS; METAGENOMICS; METABOLISM; PROTEINS; DATABASE
AB The metaMicrobesOnline database (freely available at http://meta.MicrobesOnline.org) offers phylogenetic analysis of genes from microbial genomes and metagenomes. Gene trees are constructed for canonical gene families such as COG and Pfam. Such gene trees allow for rapid homologue analysis and subfamily comparison of genes from multiple metagenomes and comparisons with genes from microbial isolates. Additionally, the genome browser permits genome context comparisons, which may be used to determine the closest sequenced genome or suggest functionally associated genes. Lastly, the domain browser permits rapid comparison of protein domain organization within genes of interest from metagenomes and complete microbial genomes.
C1 [Chivian, Dylan; Dehal, Paramvir S.; Keller, Keith; Arkin, Adam P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys Biosci, Berkeley, CA 94720 USA.
[Arkin, Adam P.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA.
RP Chivian, D (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys Biosci, Berkeley, CA 94720 USA.
EM DCChivian@lbl.gov; APArkin@lbl.gov
RI Arkin, Adam/A-6751-2008
OI Arkin, Adam/0000-0002-4999-2931
FU Office of Science, Office of Biological and Environmental Research, of
the U.S. Department of Energy [DE-AC02-05CH11231]; U.S. Department of
Energy
FX This work, performed by the Joint BioEnergy Institute (JBEI), 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] between Lawrence Berkeley National Laboratory
and the U.S. Department of Energy. Funding for open access charge: U.S.
Department of Energy.
NR 25
TC 3
Z9 4
U1 3
U2 18
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0305-1048
J9 NUCLEIC ACIDS RES
JI Nucleic Acids Res.
PD JAN
PY 2013
VL 41
IS D1
BP D648
EP D654
DI 10.1093/nar/gks1202
PG 7
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 062BE
UT WOS:000312893300091
PM 23203984
ER
PT J
AU Yang, S
Sleight, SC
Sauro, HM
AF Yang, Song
Sleight, Sean C.
Sauro, Herbert M.
TI Rationally designed bidirectional promoter improves the evolutionary
stability of synthetic genetic circuits
SO NUCLEIC ACIDS RESEARCH
LA English
DT Article
ID ESCHERICHIA-COLI; BIOLOGY; GENOME; ADAPTATION; EXPRESSION; SYSTEMS;
PARTS
AB One problem with synthetic genes in genetically engineered organisms is that these foreign DNAs will eventually lose their functions over evolutionary time in absence of selective pressures. This general limitation can restrain the long-term study and industrial application of synthetic genetic circuits. Previous studies have shown that because of their crucial regulatory functions, prokaryotic promoters in synthetic genetic circuits are especially vulnerable to mutations. In this study, we rationally designed robust bidirectional promoters (BDPs), which are self-protected through the complementarity of their overlapping forward and backward promoter sequences on DNA duplex. When the transcription of a target non-essential gene (e. g. green fluorescent protein) was coupled to the transcription of an essential gene (e. g. antibiotic resistance gene) through the BDP, the evolutionary half-time of the gene of interest increases 4-10 times, depending on the strain and experimental conditions used. This design of using BDPs to increase the mutational stability of genetic circuits can be potentially applied to synthetic biology applications in general.
C1 [Yang, Song] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, Berkeley, CA 94720 USA.
[Sleight, Sean C.; Sauro, Herbert M.] Univ Washington, Dept Bioengn, Seattle, WA 98195 USA.
RP Yang, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Genom Div, 1 Cyclotron Rd,Mail Stop 84-363, Berkeley, CA 94720 USA.
EM songyang@lbl.gov
OI Sauro, Herbert/0000-0002-3659-6817
FU Oxford University Press
FX Funding for open access charge: Waived by Oxford University Press.
NR 28
TC 12
Z9 12
U1 1
U2 29
PU OXFORD UNIV PRESS
PI OXFORD
PA GREAT CLARENDON ST, OXFORD OX2 6DP, ENGLAND
SN 0305-1048
J9 NUCLEIC ACIDS RES
JI Nucleic Acids Res.
PD JAN
PY 2013
VL 41
IS 1
AR e33
DI 10.1093/nar/gks972
PG 7
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA 061ZW
UT WOS:000312889900033
PM 23093602
ER
PT J
AU Moyes, AB
Castanha, C
Germino, MJ
Kueppers, LM
AF Moyes, Andrew B.
Castanha, Cristina
Germino, Matthew J.
Kueppers, Lara M.
TI Warming and the dependence of limber pine (Pinus flexilis) establishment
on summer soil moisture within and above its current elevation range
SO OECOLOGIA
LA English
DT Article
DE Limber pine; Treeline; Experimental warming; Moisture stress
ID ABIES-LASIOCARPA SEEDLINGS; MARIANA MILL. BSP; SUB-ALPINE FOREST;
CLIMATE-CHANGE; THERMAL-ACCLIMATION; PICEA-ENGELMANNII; CONIFER
SEEDLINGS; LEAF RESPIRATION; ROCKY MOUNTAINS; WATER RELATIONS
AB Continued changes in climate are projected to alter the geographic distributions of plant species, in part by affecting where individuals can establish from seed. We tested the hypothesis that warming promotes uphill redistribution of subalpine tree populations by reducing cold limitation at high elevation and enhancing drought stress at low elevation. We seeded limber pine (Pinus flexilis) into plots with combinations of infrared heating and water addition treatments, at sites positioned in lower subalpine forest, the treeline ecotone, and alpine tundra. In 2010, first-year seedlings were assessed for physiological performance and survival over the snow-free growing season. Seedlings emerged in midsummer, about 5-8 weeks after snowmelt. Low temperature was not observed to limit seedling photosynthesis or respiration between emergence and October, and thus experimental warming did not appear to reduce cold limitation at high elevation. Instead, gas exchange and water potential from all sites indicated a prevailing effect of summer moisture stress on photosynthesis and carbon balance. Infrared heaters raised soil growing degree days (base 5 A degrees C, p < 0.001) and August-September mean soil temperature (p < 0.001). Despite marked differences in vegetation cover and meteorological conditions across sites, volumetric soil moisture content (theta) at 5-10 cm below 0.16 and 0.08 m(3) m(-3) consistently corresponded with moderate and severe indications of drought stress in midday stem water potential, stomatal conductance, photosynthesis, and respiration. Seedling survival was greater in watered plots than in heated plots (p = 0.01), and negatively related to soil growing degree days and duration of exposure to theta < 0.08 m(3) m(-3) in a stepwise linear regression model (p < 0.0001). We concluded that seasonal moisture stress and high soil surface temperature imposed a strong limitation to limber pine seedling establishment across a broad elevation gradient, including at treeline, and that these limitations are likely to be enhanced by further climate warming.
C1 [Moyes, Andrew B.; Kueppers, Lara M.] Univ Calif Merced, Sch Nat Sci, Merced, CA 95343 USA.
[Castanha, Cristina] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Germino, Matthew J.] US Geol Survey, Forest & Rangeland Ecosyst Sci Ctr, Boise, ID 83706 USA.
[Germino, Matthew J.] Idaho State Univ, Dept Biol Sci, Pocatello, ID 83209 USA.
RP Moyes, AB (reprint author), Univ Calif Merced, Sch Nat Sci, 5200 N Lake Rd, Merced, CA 95343 USA.
EM amoyes@ucmerced.edu
RI Moyes, Andrew/B-4800-2013; Germino, Matthew/F-6080-2013; Kueppers,
Lara/M-8323-2013; Moyes, Andrew/J-3339-2016; Castanha,
Cristina/D-3247-2015
OI Kueppers, Lara/0000-0002-8134-3579; Moyes, Andrew/0000-0002-9137-8118;
Castanha, Cristina/0000-0001-7327-5169
FU Office of Science (BER), U.S. Department of Energy
FX This research was supported by the Office of Science (BER), U.S.
Department of Energy. We thank the Mountain Research Station and Niwot
Ridge LTER at the University of Colorado, Boulder for logistical
support. M. Barlerin, S. Barlerin, J. Beauregard, J. Darrow, S.
Ferrenberg, S. Love-Stowell, A. Peterson, and K. Riddell set up and/or
maintained the treatment and microclimate sensing infrastructure, and D.
Billesbach, D. Christensen, and J. Norris assisted with microclimate
data retrieval, quality assurance, and archiving. J. B. Curtis, M. Daly,
A. Faist, A. P. Farnham, H. Finkel, E. Flemming, C. Foster, R. Gaffney,
A. Howell, A. Qubain, M. Redmond, A. Slominski, S. Sawyer, S. Taylor
Smith, and F. Zust collected and sowed seeds and/or conducted
germination and survival surveys. Thanks to K. Reinhardt for valuable
discussions and helpful feedback on early drafts of the manuscript. Any
use of trade, product, or firm names is for descriptive purposes only
and does not imply endorsement by the U. S. Government.
NR 64
TC 27
Z9 27
U1 6
U2 144
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 JAN
PY 2013
VL 171
IS 1
BP 271
EP 282
DI 10.1007/s00442-012-2410-0
PG 12
WC Ecology
SC Environmental Sciences & Ecology
GA 064MI
UT WOS:000313079100025
PM 22875149
ER
PT J
AU Wanger, G
Gorby, Y
El-Naggar, MY
Yuzvinsky, TD
Schaudinn, C
Gorur, A
Sedghizadeh, PP
AF Wanger, Greg
Gorby, Yuri
El-Naggar, Mohamed Y.
Yuzvinsky, Thomas D.
Schaudinn, Christoph
Gorur, Amita
Sedghizadeh, Parish P.
TI Electrically conductive bacterial nanowires in bisphosphonate-related
osteonecrosis of the jaw biofilms
SO ORAL SURGERY ORAL MEDICINE ORAL PATHOLOGY ORAL RADIOLOGY
LA English
DT Article
ID MICROBIAL BIOFILMS; EXTRACELLULAR DNA; SECONDARY; THERAPY; MATRIX; MR-1
AB Objective. Bacterial biofilms play a role in the pathogenesis of bisphosphonate-related osteonecrosis of the jaw (BRONJ). The purpose of this preliminary study was to test the hypothesis that the extracellular filaments observed in biofilms associated with BRONJ contain electrically conductive nanowires. Study Design. Bone samples of patients affected by BRONJ were evaluated for conductive nanowires by scanning electron microscopy (SEM) and conductive probe atomic force microscopy (CP-AFM). We created nanofabricated electrodes to measure electrical transport along putative nanowires. Results. SEM revealed large-scale multispecies biofilms containing numerous filamentous structures throughout necrotic bone. CP-AFM analysis revealed that these structures were electrically conductive nanowires with resistivities on the order of 20 Omega.cm. Nanofabricated electrodes spaced along the nanowires confirmed their ability to transfer electrons over micron-scale lengths. Conclusions. Electrically conductive bacterial nanowires to date have been described only in environmental isolates. This study shows for the first time that these nanowires can also be found in clinically relevant biofilm-mediated diseases, such as BRONJ, and may represent an important target for therapy. (Oral Surg Oral Med Oral Pathol Oral Radiol 2013;115:71-78)
C1 [Sedghizadeh, Parish P.] Univ So Calif, Ctr Biofilms, Los Angeles, CA 90089 USA.
[Wanger, Greg] J Craig Venter Inst, Electromicrobiol Grp, San Diego, CA USA.
[Gorby, Yuri] Univ So Calif, Dept Biol Sci, Los Angeles, CA 90089 USA.
[El-Naggar, Mohamed Y.; Yuzvinsky, Thomas D.] Univ So Calif, Dept Phys, Los Angeles, CA 90089 USA.
[Schaudinn, Christoph] Robert Koch Inst, Ctr Biol Secur, Berlin, Germany.
[Gorur, Amita] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
RP Sedghizadeh, PP (reprint author), Univ So Calif, USC Ctr Biofilms, Herman Ostrow Sch Dent, 925 W 34th St 4110, Los Angeles, CA 90089 USA.
EM sedghiza@usc.edu
OI Yuzvinsky, Thomas/0000-0001-5708-2877; Sedghizadeh,
Parish/0000-0003-4190-0497
NR 25
TC 13
Z9 13
U1 3
U2 32
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 2212-4403
J9 OR SURG OR MED OR PA
JI Oral Surg. Oral Med. Oral Pathol. Oral Radiol.
PD JAN
PY 2013
VL 115
IS 1
BP 71
EP 78
DI 10.1016/j.oooo.2012.08.446
PG 8
WC Dentistry, Oral Surgery & Medicine
SC Dentistry, Oral Surgery & Medicine
GA 060UX
UT WOS:000312804800021
PM 23217537
ER
PT J
AU Chang, LL
Chen, ZQ
Liu, X
Wang, HJ
AF Chang, Linlin
Chen, Zhiqiang
Liu, Xi
Wang, Hejing
TI Expansivity and compressibility of wadeite-type K2Si4O9 determined by in
situ high T/P experiments, and their implication
SO PHYSICS AND CHEMISTRY OF MINERALS
LA English
DT Article
DE Compressibility; Thermal expansivity; Thermodynamic calculation;
Wadeite-type K2Si4O9; X-ray diffraction
ID X-RAY-DIFFRACTION; EQUATION-OF-STATE; TEMPERATURE HEAT-CAPACITY;
HIGH-PRESSURE TRANSITIONS; LOWER MANTLE CONDITIONS; EARTHS LOWER MANTLE;
THERMODYNAMIC PROPERTIES; KALSI3O8 HOLLANDITE; PHASE-EQUILIBRIA; SYSTEM
KALSI3O8-NAALSI3O8
AB Wadeite-type K2Si4O9 was synthesized with a cubic press at 5.4 GPa and 900 A degrees C for 3 h. Its unit-cell parameters were measured by in situ high-T powder X-ray diffraction up to 600 A degrees C at ambient P. The T-V data were fitted with a polynomial expression for the volumetric thermal expansion coefficient (alpha(T) = a (0) + a (1) T), yielding a (0) = 2.47(21) x 10(-5) K-1 and a (1) = 1.45(36) x 10(-8) K-2. Compression experiments at ambient T were conducted up to 10.40 GPa with a diamond-anvil cell combined with synchrotron X-ray radiation. A second-order Birch-Murnaghan equation of state was used to fit the P-V data, yielding K (T) = 97(3) GPa and V (0) = 360.55(9) (3). These newly determined thermal expansion data and compression data were used to thermodynamically calculate the P-T curves of the following reactions: 2 sanidine (KAlSi3O8) = wadeite (K2Si4O9) + kyanite (Al2SiO5) + coesite (SiO2) and wadeite (K2Si4O9) + kyanite (Al2SiO5) + coesite/stishovite (SiO2) = 2 hollandite (KAlSi3O8). The calculated phase boundaries are generally consistent with previous experimental determinations.
C1 [Chang, Linlin; Liu, Xi; Wang, Hejing] Peking Univ, Key Lab Orogen Belts & Crustal Evolut, Minist Educ China MOE, Beijing 100871, Peoples R China.
[Chang, Linlin; Liu, Xi; Wang, Hejing] Peking Univ, Sch Earth & Space Sci, Beijing 100871, Peoples R China.
[Chen, Zhiqiang] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA.
RP Liu, X (reprint author), Peking Univ, Key Lab Orogen Belts & Crustal Evolut, Minist Educ China MOE, Beijing 100871, Peoples R China.
EM xi.liu@pku.edu.cn
RI chen, zhiqiang/C-9134-2013; Liu, Xi/K-9845-2015
FU National Natural Science Foundation of China [41090371]; State Key
Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry,
Chinese Academy of Sciences [201114]
FX We thank Professors Yingwei Fei and Youxue Zhang for their very
constructive discussions. We are grateful to the useful comments on our
manuscript from Dr Matteo Alvaro and an anonymous reviewer, and to the
patience from Professor Masanori Matsui who editorially handled our
paper. This investigation was financially supported by the National
Natural Science Foundation of China (Grant #41090371) and the State Key
Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry,
Chinese Academy of Sciences (Grant #201114).
NR 57
TC 4
Z9 7
U1 0
U2 31
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0342-1791
J9 PHYS CHEM MINER
JI Phys. Chem. Miner.
PD JAN
PY 2013
VL 40
IS 1
BP 29
EP 40
DI 10.1007/s00269-012-0543-7
PG 12
WC Materials Science, Multidisciplinary; Mineralogy
SC Materials Science; Mineralogy
GA 064EC
UT WOS:000313053300005
ER
PT J
AU Wagner, A
Tobimatsu, Y
Goeminne, G
Phillips, L
Flint, H
Steward, D
Torr, K
Donaldson, L
Boerjan, W
Ralph, J
AF Wagner, Armin
Tobimatsu, Yuki
Goeminne, Geert
Phillips, Lorelle
Flint, Heather
Steward, Diane
Torr, Kirk
Donaldson, Lloyd
Boerjan, Wout
Ralph, John
TI Suppression of CCR impacts metabolite profile and cell wall composition
in Pinus radiata tracheary elements
SO PLANT MOLECULAR BIOLOGY
LA English
DT Article
DE Pinus radiata; Cinnamoyl-CoA reductase; Tracheary elements; Lignin;
Pyrolysis; Thioacidolysis
ID CINNAMOYL COA REDUCTASE; THERMAL-DEGRADATION PRODUCTS;
MASS-SPECTROMETRIC CHARACTERIZATION; POLYSACCHARIDE DERIVED PRODUCTS;
GAS-CHROMATOGRAPHIC SEPARATION; DOWN-REGULATION; OBTAINING
1,6-ANHYDROSACCHARIDES; ALCOHOL-DEHYDROGENASE; LIGNIN COMPOSITION; FAST
PYROLYSIS
AB Suppression of the lignin-related gene cinnamoyl-CoA reductase (CCR) in the Pinus radiata tracheary element (TE) system impacted both the metabolite profile and the cell wall matrix in CCR-RNAi lines. UPLC-MS/MS-based metabolite profiling identified elevated levels of p-coumaroyl hexose, caffeic acid hexoside and ferulic acid hexoside in CCR-RNAi lines, indicating a redirection of metabolite flow within phenylpropanoid metabolism. Dilignols derived from coniferyl alcohol such as G(8-5)G, G(8-O-4)G and isodihydrodehydrodiconiferyl alcohol (IDDDC) were substantially depleted, providing evidence for CCR's involvement in coniferyl alcohol biosynthesis. Severe CCR suppression almost halved lignin content in TEs based on a depletion of both H-type and G-type lignin, providing evidence for CCR's involvement in the biosynthesis of both lignin types. 2D-NMR studies revealed minor changes in the H:G-ratio and consequently a largely unchanged interunit linkage distribution in the lignin polymer. However, unusual cell wall components including ferulate and unsaturated fatty acids were identified in TEs by thioacidolysis, pyrolysis-GC/MS and/or 2D-NMR in CCR-RNAi lines, providing new insights into the consequences of CCR suppression in pine. Interestingly, CCR suppression substantially promoted pyrolytic breakdown of cell wall polysaccharides, a phenotype most likely caused by the incorporation of acidic compounds into the cell wall matrix in CCR-RNAi lines.
C1 [Wagner, Armin; Phillips, Lorelle; Flint, Heather; Steward, Diane; Torr, Kirk; Donaldson, Lloyd] Scion, Rotorua, New Zealand.
[Tobimatsu, Yuki; Ralph, John] Univ Wisconsin, Dept Biochem, Madison, WI 53705 USA.
[Goeminne, Geert; Boerjan, Wout] Univ Ghent VIB, Dept Plant Syst Biol, B-9052 Ghent, Belgium.
[Goeminne, Geert; Boerjan, Wout] UGhent, Dept Plant Biotechnol & Bioinformat, B-9052 Ghent, Belgium.
[Ralph, John] Wisconsin Bioenergy Initiat, DOE Great Lakes Bioenergy Res Ctr, Madison, WI USA.
RP Wagner, A (reprint author), Scion, Private Bag 3020, Rotorua, New Zealand.
EM armin.wagner@scionresearch.com
OI Boerjan, Wout/0000-0003-1495-510X
FU New Zealand Ministry of Science and Innovation [C04X0207, C04X0703]; DOE
Great Lakes Bioenergy Research Center (DOE Office of Science BER)
[DE-FC02-07ER64494]; Japan Society for the Promotion of Science;
Research Foundation Flanders [G.0352.05N]
FX This work was funded in part by grants C04X0207 and C04X0703 from the
New Zealand Ministry of Science and Innovation. Funding for J.R. was
from the DOE Great Lakes Bioenergy Research Center (DOE Office of
Science BER DE-FC02-07ER64494). Y.T. was supported by a Postdoctoral
Fellowship for Research Abroad provided by the Japan Society for the
Promotion of Science. G.G. and W.B. thank the Research Foundation
Flanders (Grant no. G.0352.05N). The authors would like to thank Elspeth
MacRae for critical reading of this manuscript.
NR 38
TC 21
Z9 21
U1 2
U2 62
PU SPRINGER
PI DORDRECHT
PA VAN GODEWIJCKSTRAAT 30, 3311 GZ DORDRECHT, NETHERLANDS
SN 0167-4412
J9 PLANT MOL BIOL
JI Plant Mol.Biol.
PD JAN
PY 2013
VL 81
IS 1-2
BP 105
EP 117
DI 10.1007/s11103-012-9985-z
PG 13
WC Biochemistry & Molecular Biology; Plant Sciences
SC Biochemistry & Molecular Biology; Plant Sciences
GA 061UC
UT WOS:000312872900008
PM 23131896
ER
PT J
AU Gerken, HG
Donohoe, B
Knoshaug, EP
AF Gerken, Henri G.
Donohoe, Bryon
Knoshaug, Eric P.
TI Enzymatic cell wall degradation of Chlorella vulgaris and other
microalgae for biofuels production
SO PLANTA
LA English
DT Article
DE Growth inhibition; Permeability; Lysozyme; Nitrogen depletion
ID ACIDIC POLYSACCHARIDE; SUGAR COMPOSITION; GREEN MICROALGAE; ALGAE;
CHLOROPHYTA; EXTRACTION; PHYTOPLANKTON; CONSTITUENTS; RESISTANCE;
DIVERSITY
AB Cell walls of microalgae consist of a polysaccharide and glycoprotein matrix providing the cells with a formidable defense against its environment. We characterized enzymes that can digest the cell wall and weaken this defense for the purpose of protoplasting or lipid extraction. A growth inhibition screen demonstrated that chitinase, lysozyme, pectinase, sulfatase, beta-glucuronidase, and laminarinase had the broadest effect across the various Chlorella strains tested and also inhibited Nannochloropsis and Nannochloris strains. Chlorella is typically most sensitive to chitinases and lysozymes, both enzymes that degrade polymers containing N-acetylglucosamine. Using a fluorescent DNA stain, we developed rapid methodology to quantify changes in permeability in response to enzyme digestion and found that treatment with lysozyme in conjunction with other enzymes has a drastic effect on cell permeability. Transmission electron microscopy of enzymatically treated Chlorella vulgaris indicates that lysozyme degrades the outer surface of the cell wall and removes hair-like fibers protruding from the surface, which differs from the activity of chitinase. This action on the outer surface of the cell causes visible protuberances on the cell surface and presumably leads to the increased settling rate when cells are treated with lysozyme. We demonstrate radical ultrastructural changes to the cell wall in response to treatment with various enzyme combinations which, in some cases, causes a greater than twofold increase in the thickness of the cell wall. The enzymes characterized in this study should prove useful in the engineering and extraction of oils from microalgae.
C1 [Gerken, Henri G.; Knoshaug, Eric P.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA.
[Gerken, Henri G.] Arizona State Univ, Lab Algae Res & Biotechnol, Mesa, AZ USA.
[Donohoe, Bryon] Natl Renewable Energy Lab, Biosci Ctr, Golden, CO USA.
RP Knoshaug, EP (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, 15013 Denver W Pkwy, Golden, CO 80401 USA.
EM eric.knoshaug@nrel.gov
FU NREL's Laboratory Directed Research and Development program
FX The authors would like to thank Jonathan Meuser for help with 18S RNA
gene sequencing, Ben Smith for help with quantification of settling,
Todd Vinzant and the Biomass Surface Characterization Laboratory at NREL
for help in SEM image acquisition, and Philip Pienkos for technical
discussions and manuscript review. This project was funded by NREL's
Laboratory Directed Research and Development program.
NR 53
TC 73
Z9 74
U1 18
U2 213
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0032-0935
J9 PLANTA
JI Planta
PD JAN
PY 2013
VL 237
IS 1
BP 239
EP 253
DI 10.1007/s00425-012-1765-0
PG 15
WC Plant Sciences
SC Plant Sciences
GA 063VP
UT WOS:000313030400018
PM 23011569
ER
PT J
AU Goldsmith, CF
Tomlin, AS
Klippenstein, SJ
AF Goldsmith, C. Franklin
Tomlin, Alison S.
Klippenstein, Stephen J.
TI Uncertainty propagation in the derivation of phenomenological rate
coefficients from theory: A case study of n-propyl radical oxidation
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Uncertainty analysis; Master equation; Propane oxidation; Sensitivity
analysis; Ab initio transition state theory
ID GLOBAL SENSITIVITY; MODEL REPRESENTATIONS; COMBUSTION; KINETICS; HDMR;
O-2; AUTOIGNITION; OPTIMIZATION; CHEMISTRY
AB Global uncertainty and sensitivity analysis is used to study the propagation of uncertainties in fundamental theoretical parameters through to uncertainties in the predicted temperature and pressure dependent phenomenological rate coefficients. Predictions are obtained from ab initio transition state theory based master equation calculations. The fundamental parameters for these rate predictions include barrier heights, well depths, vibrational frequencies, collision frequency, and energy transfer parameters. A random sampling high-dimensional model representation (HDMR) approach is used to perform the global sensitivity analysis. This approach determines the predicted distributions of the phenomenological rate coefficients based on a quasi-random sample of the fundamental parameters within their uncertainty range. Sensitivity analysis then identifies the main parameters which contribute to variance in the predicted distributions. Here the approach is applied to a study of the oxidation of the propyl radical, employing the parameters derived in our recent theoretical study. We find rates at 3 sigma variances that typically differ from the most frequent values by factors of 4-6, with the uncertainties decreasing with increasing temperature. For the well skipping reactions there are more parameters that contribute significantly to the variance, the second-order sensitivities are greater, and the uncertainties increased with increasing pressure. For the other reactions, the uncertainties tend to decrease with increasing pressure. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Goldsmith, C. Franklin] Fritz Haber Inst, Dept Inorgan Chem, D-14195 Berlin, Germany.
[Tomlin, Alison S.] Univ Leeds, Sch Proc Environm & Mat Engn, Energy Res Inst, Leeds LS2 9JT, W Yorkshire, England.
[Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Klippenstein, SJ (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM sjk@anl.gov
OI Klippenstein, Stephen/0000-0001-6297-9187
FU Division of Chemical Sciences, Geosciences, and Biosciences, the Office
of Basic Energy Sciences, the U.S. Department of Energy through FWP
[DE-AC02-06CH11357, 2009 ANL 59044]; Alexander von Humboldt Foundation
FX The work at Argonne was supported by the Division of Chemical Sciences,
Geosciences, and Biosciences, the Office of Basic Energy Sciences, the
U.S. Department of Energy, under contract number DE-AC02-06CH11357
through FWP # 2009 ANL 59044. CFG acknowledges financial support from
the Alexander von Humboldt Foundation.
NR 31
TC 28
Z9 29
U1 3
U2 52
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 177
EP 185
DI 10.1016/j.proci.2012.05.091
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400007
ER
PT J
AU Labbe, NJ
Seshadri, V
Kasper, T
Hansen, N
Osswald, P
Westmoreland, PR
AF Labbe, Nicole J.
Seshadri, Vikram
Kasper, Tina
Hansen, Nils
Osswald, Patrick
Westmoreland, Phillip R.
TI Flame chemistry of tetrahydropyran as a model heteroatomic biofuel
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Molecular-beam mass spectrometry; Kinetics; Flat flame; Modeling;
Quantum chemistry
ID PHOTOIONIZATION MASS-SPECTROMETRY; TEMPERATURE OXIDATION; COMBUSTION
CHEMISTRY
AB The flame chemistry of tetrahydropyran (THP), a cyclic ether, has been examined using vacuum-ultraviolet (VUV)-photoionization molecular-beam mass spectrometry (PI-MBMS) and flame modeling, motivated by the need to understand and predict the combustion of oxygen-containing, biomass-derived fuels. Species identifications and mole-fraction profiles are presented for a fuel-rich (Phi = 1.75), laminar premixed THP-oxygen-argon flame at 2.66 kPa (20.0 Torr). Flame species with up to six heavy atoms have been detected. A detailed reaction set was developed for THP combustion that captures relevant features of the THP flame quite well, allowing analysis of the dominant kinetic pathways for THP combustion. Necessary rate coefficients and transport parameters were calculated or were estimated by analogies with a recent reaction set [Li et al., Combust. Flame 158 (2011) 2077-2089], and necessary thermochemical properties were computed using the CBS-QB3 method. Our results show that under the low-pressure conditions, THP destruction is dominated by H-abstraction, and the three resulting THP-yl radicals decompose primarily by beta-scissions to two-and four-heavy-atom species that are generally destroyed by beta-scission, abstraction, or oxidation. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Labbe, Nicole J.] Univ Massachusetts, Amherst, MA 01003 USA.
[Westmoreland, Phillip R.] N Carolina State Univ, Dept Chem & Biomol Engn, Raleigh, NC 27695 USA.
[Kasper, Tina] Univ Duisburg Essen, Duisburg, Germany.
[Hansen, Nils] Sandia Natl Labs, Livermore, CA USA.
[Osswald, Patrick] Univ Bielefeld, D-33615 Bielefeld, Germany.
RP Westmoreland, PR (reprint author), N Carolina State Univ, Dept Chem & Biomol Engn, Engn Bldg 1,Box 7905, Raleigh, NC 27695 USA.
EM phil.westmoreland@ncsu.edu
RI Hansen, Nils/G-3572-2012; Osswald, Patrick/N-3377-2013; Kasper,
Tina/A-2975-2017
OI Osswald, Patrick/0000-0002-2257-2988; Kasper, Tina/0000-0003-3993-5316
FU U.S. Department of Energy [DE-FG02-91ER14192]; Department of Defense
(DoD) through a National Defense Science & Engineering Graduate
Fellowship; National Center for Supercomputing Applications
[TG-CTS090056]; U.S. Department of Energy, Office of Basic Energy
Sciences under the Energy Frontier Research Center for Combustion
Science [DE-SC0001198]; National Nuclear Security Administration
[DE-AC04-94-AL85000]; US DOE/BES [DE-AC02-05CH11231]
FX This work was supported in part by the U.S. Department of Energy
(P.R.W.) under contract DE-FG02-91ER14192 and by the Department of
Defense (DoD) through a National Defense Science & Engineering Graduate
Fellowship (N.J.L.). This work was partially supported by the National
Center for Supercomputing Applications under grant number TG-CTS090056
using the Cobalt supercomputer (N.J.L. and P.R.W.). NH is supported in
part by the U.S. Department of Energy, Office of Basic Energy Sciences
under the Energy Frontier Research Center for Combustion Science (Grant
No. DE-SC0001198). Sandia is a multi-program laboratory operated by
Sandia Corporation, a Lockheed Martin Company, for the National Nuclear
Security Administration under contract DE-AC04-94-AL85000. PI-MBMS
measurements were performed within the "Flame Team" collaboration at the
Advanced Light Source, Lawrence Berkeley National Laboratory, which is
supported by the US DOE/BES under DE-AC02-05CH11231. The experiments
have benefitted from the able support of technicians, doctoral students,
and postdocs, including Wenjun Li and Bin Yang, and the valued
contributions of Prof. Katharina Kohse-Hoinghaus and the late Terrill
Cool.
NR 25
TC 11
Z9 11
U1 3
U2 41
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 259
EP 267
DI 10.1016/j.proci.2012.07.027
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400016
ER
PT J
AU Jasper, AW
Hansen, N
AF Jasper, Ahren W.
Hansen, Nils
TI Hydrogen-assisted isomerizations of fulvene to benzene and of larger
cyclic aromatic hydrocarbons
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Benzene; Fulvene; Naphthalene; PAH; Theoretical chemical kinetics
ID THERMAL UNIMOLECULAR REACTIONS; MASTER EQUATION; LOW-PRESSURES;
RADICALS; FLAMES; KINETICS; MECHANISMS; ACETYLENE; DYNAMICS; SURFACES
AB The H-assisted isomerization of fulvene to benzene is characterized in detail using quantum chemistry, transition state theory, classical trajectory, and master equation calculations. This multistep isomerization involves 10 transition states, nine of which are found to contribute non-negligibly to the overall kinetics. Calculated temperature- and pressure-dependent rate coefficients are presented for H + fulvene --> products, with care taken to quantify uncertainties in the theoretical predictions arising from various aspects of the calculation. The rate coefficients agree with past theoretical work within these estimated uncertainties. This fast isomerization proceeds via a cyclopropylcarbinyl intermediate-a substituted cyclopropyl group adjacent to a radical carbon-that provides a facile route for the carbon bonding rearrangement. Analogous H-assisted isomerization pathways involving cyclopropylcarbinyl intermediates are characterized using quantum chemistry calculations for four second-ring isomers of naphthalene: fulvalene, azulene, 1-methyleneindene, and 2-methyleneindene. These processes, and those for larger polycyclic aromatic hydrocarbons (PAHs), may be characterized in a general way as occurring in five steps: H additions, H shifts, cyclopropylcarbinyl intermediate formation, cyclopropylcarbinyl intermediate ring opening, and H-atom regeneration. Trends in the energetics of each of these steps with respect to PAH size and composition are discussed. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Jasper, Ahren W.; Hansen, Nils] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Jasper, AW (reprint author), Sandia Natl Labs, Combust Res Facil, POB 969, Livermore, CA 94551 USA.
EM ajasper@sandia.gov
RI Hansen, Nils/G-3572-2012; Jasper, Ahren/A-5292-2011
FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of
Basic Energy Sciences, U.S. Department of Energy [DE-AC04-94-AL85000]
FX This work is supported by the Division of Chemical Sciences,
Geosciences, and Biosciences, Office of Basic Energy Sciences, U.S.
Department of Energy (DE-AC04-94-AL85000).
NR 47
TC 21
Z9 21
U1 9
U2 66
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 279
EP 287
DI 10.1016/j.proci.2012.06.165
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400018
ER
PT J
AU Wang, WJ
Li, ZH
Oehlschlaeger, MA
Healy, D
Curran, HJ
Sarathy, SM
Mehl, M
Pitz, WJ
Westbrook, CK
AF Wang, Weijing
Li, Zhenhua
Oehlschlaeger, Matthew A.
Healy, Darren
Curran, Henry J.
Sarathy, S. Mani
Mehl, Marco
Pitz, William J.
Westbrook, Charles K.
TI An experimental and modeling study of the autoignition of
3-methylheptane
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE 3-Methylheptane; Shock tube; Rapid compression machine; Chemical kinetic
modeling
ID RAPID COMPRESSION MACHINE; SHOCK-TUBE; COMBUSTION; OXIDATION; ISOMERS;
HEPTANE; IGNITION; OCTANE
AB An experimental and kinetic modeling study of the autoignition of 3-methylheptane, a compound representative of the high molecular weight lightly branched alkanes found in large quantities in conventional and synthetic aviation kerosene and diesel fuels, is reported. Shock tube and rapid compression machine ignition delay time measurements are reported over a wide range of conditions of relevance to combustion engine applications: temperatures from 678 to 1356 K; pressures of 6.5, 10, 20, and 50 atm; and equivalence ratios of 0.5, 1.0, and 2.0. The wide range of temperatures examined provides observation of autoignition in three reactivity regimes, including the negative temperature coefficient (NTC) regime characteristic of paraffinic fuels. Comparisons made between the current ignition delay measurements for 3-methylheptane and previous results for n-octane and 2-methylheptane quantifies the influence of a single methyl substitution and its location on the reactivity of alkanes. It is found that the three C-8 alkane isomers have indistinguishable high-temperature ignition delay but their ignition delay times deviate in the NTC and low-temperature regimes in correlation with their research octane numbers. The experimental results are compared with the predictions of a proposed kinetic model that includes both high-and low-temperature oxidation chemistry. The model mechanistically explains the differences in reactivity for n-octane, 2-methylheptane, and 3-methylheptane in the NTC through the influence of the methyl substitution on the rates of isomerization reactions in the low-temperature chain branching pathway, that ultimately leads to keto-hydroperoxide species, and the competition between low-temperature chain branching and the formation of cyclic ethers, in a chain propagating pathway. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Wang, Weijing; Li, Zhenhua; Oehlschlaeger, Matthew A.] Rensselaer Polytech Inst, Troy, NY USA.
[Li, Zhenhua] Shanghai Jiao Tong Univ, Shanghai 200030, Peoples R China.
[Healy, Darren; Curran, Henry J.] Natl Univ Ireland, Galway, Ireland.
[Sarathy, S. Mani; Mehl, Marco; Pitz, William J.; Westbrook, Charles K.] Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Oehlschlaeger, MA (reprint author), 110 8th St,JEC 2049, Troy, NY 12180 USA.
EM oehlsm@rpi.edu
RI Sarathy, S. Mani/M-5639-2015; Mehl, Marco/A-8506-2009;
OI Sarathy, S. Mani/0000-0002-3975-6206; Mehl, Marco/0000-0002-2227-5035;
Curran, Henry/0000-0002-5124-8562
FU U.S. Air Force Office of Scientific Research [FA9550-11-1-0261]; US
Department of Energy [DE-AC52-07NA27344]; Office of Naval Research; US
Department of Energy, Office of Vehicle Technologies; NSERC of Canada
FX The Rensselaer group was supported by the U.S. Air Force Office of
Scientific Research (Grant No. FA9550-11-1-0261) with Dr. Chiping Li as
technical monitor. The work at LLNL was performed under the auspices of
the US Department of Energy under Contract DE-AC52-07NA27344. The LLNL
group was supported by the Office of Naval Research (program manager
Sharon Beermann-Curtin) and the US Department of Energy, Office of
Vehicle Technologies (program manager Gurpreet Singh). Coauthor SMS
acknowledges fellowship support from NSERC of Canada.
NR 24
TC 9
Z9 10
U1 3
U2 23
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 335
EP 343
DI 10.1016/j.proci.2012.06.001
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400024
ER
PT J
AU Kukkadapu, G
Kumar, K
Sung, CJ
Mehl, M
Pitz, WJ
AF Kukkadapu, Goutham
Kumar, Kamal
Sung, Chih-Jen
Mehl, Marco
Pitz, William J.
TI Autoignition of gasoline and its surrogates in a rapid compression
machine
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Gasoline; Surrogates; Autoignition; Ignition delay; Rapid compression
machine
ID MIXTURES; FUEL
AB The analysis and interpretation of the combustion chemistry is greatly simplified by using simple mixtures of pure components, referred to as surrogates, in lieu of fully-blended transportation fuels, such as gasoline. Recognizing that the ability to model autoignition chemistry is critical to understanding the operation of Homogeneous Charged Compression Ignition engines, this work is an attempt to experimentally and computationally assess the autoignition responses of research grade gasoline and two of its proposed surrogates reported in the literature using a rapid compression machine (RCM), for the low-to-intermediate temperature range and at high pressures. The first surrogate studied is a three-component mixture of iso-octane, n-heptane, and toluene. The second is a four-component mixture that includes an olefin (2-pentene), in addition to the ones noted above. Ignition delay times of stoichiometric mixtures, for gasoline and the two surrogates in air, are measured using an RCM for pressures of 20 and 40 bar, and in the temperature range of 650-900 K. The four-component surrogate is found to emulate the ignition delay times of gasoline more closely when compared to the three-component surrogate. Additionally, the experimental data are compared against the computed results from a recently developed surrogate model for gasoline combustion. A good agreement between the experimental and computed results is observed, while discrepancies are also identified and discussed. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Kukkadapu, Goutham; Kumar, Kamal; Sung, Chih-Jen] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA.
[Mehl, Marco; Pitz, William J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
RP Sung, CJ (reprint author), Univ Connecticut, Dept Mech Engn, Room 484,United Technol Engn Bldg, Storrs, CT 06269 USA.
EM cjsung@engr.uconn.edu
RI Mehl, Marco/A-8506-2009;
OI Mehl, Marco/0000-0002-2227-5035; Kumar, Kamal/0000-0002-3923-8740
FU National Science Foundation [0932559]; U.S. Department of Energy, Office
of Vehicle Technologies; U.S. Department of Energy [DE-AC52-07NA27344]
FX The work at UCONN was supported by the National Science Foundation under
Grant No. 0932559, while the work at LLNL was supported by the U.S.
Department of Energy, Office of Vehicle Technologies (program manager
GurpreetSingh) and performed under the auspices of the U.S. Department
of Energy under Contract DE-AC52-07NA27344. The authors would like to
thank Dr. John Dec of the Sandia National Laboratory for supplying the
fuel sample of RD387.
NR 13
TC 28
Z9 28
U1 4
U2 48
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 345
EP 352
DI 10.1016/j.proci.2012.06.135
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400025
ER
PT J
AU Eskola, AJ
Welz, O
Savee, JD
Osborn, DL
Taatjes, CA
AF Eskola, Arkke J.
Welz, Oliver
Savee, John D.
Osborn, David L.
Taatjes, Craig A.
TI Synchrotron photoionization measurements of fundamental autoignition
reactions: Product formation in low-temperature isobutane oxidation
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Isobutane; Photoionization; Mass spectrometry; Low-temperature
oxidation; Kinetics
ID ALKYL PLUS O-2; COMBUSTION CHEMISTRY; RADICALS; DECOMPOSITION; OXYGEN;
OH; CYCLOHEXYL; PATHWAYS; PROPYL; HO2
AB Product formation in laser-photolytic Cl-initiated low-temperature (550-700 K) oxidation of isobutane in a slow-flow reactor was investigated by tunable synchrotron photoionization mass spectrometry. These experiments probed the time-resolved formation of products following photolytic initiation of the oxidation, and identify isomeric species by their photoionization spectra. The relative yields of oxygenated product isomers (2,2-dimethyloxirane, methylpropanal, and 3-methyloxetane) are in reasonable concord with measurements from Walker and co-workers (J. Chem. Soc. Faraday Trans. 74 (1) (1978) 2229-2251) at higher temperature. Oxidation of isotopically labeled isobutane, (CH3)(3)CD, suggests that methylpropanal formation can proceed from both (CH3)(2)CCH2OOH and CH3CH(CH2)CH2OOH isomers. Bimodal time behavior is observed for product formation; the initial prompt formation reflects "formally direct" channels, principally chemical activation, and the longer-timescale "delayed" component arises from dissociation of thermalized ROO and QOOH radicals. The proportion of prompt to delayed signal is smaller for the oxygenated products than for the isobutene product. This channel-specific behavior can be qualitatively understood by considering the different energetic distributions of ROO and QOOH in formally direct vs. thermal channels and the fact that the transition states involved in the formation of oxygenated products are "tighter" than that for isobutene formation. (C) 2012 Published by Elsevier Inc. on behalf of The Combustion Institute.
C1 [Eskola, Arkke J.; Welz, Oliver; Savee, John D.; Osborn, David L.; Taatjes, Craig A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Taatjes, CA (reprint author), Sandia Natl Labs, Combust Res Facil, 7011 East Ave,MS 9055, Livermore, CA 94551 USA.
EM cataatj@sandia.gov
RI Welz, Oliver/C-1165-2013
OI Welz, Oliver/0000-0003-1978-2412
FU Saudi Aramco "Kinetics Cluster of Excellence"; Sandia National
Laboratories; Aramco Services Company, a U.S.-based subsidiary of Saudi
Aramco, the state-owned national oil company of Saudi Arabia, ASC [CRADA
SC10/01773.00, 6500007287]; Office of Science, Office of Basic Energy
Sciences of the U. S. Department of Energy (BES/USDOE)
[DE-AC02-05CH11231]; Division of Chemical Sciences, Geosciences, and
Biosciences, BES/USDOE; National Nuclear Security Administration;
[DE-AC04-94-AL85000]
FX This work was supported as part of the Saudi Aramco "Kinetics Cluster of
Excellence" under a cooperative research and development agreement
(CRADA) between Sandia National Laboratories and Aramco Services
Company, a U.S.-based subsidiary of Saudi Aramco, the state-owned
national oil company of Saudi Arabia (CRADA SC10/01773.00, ASC Contract
No. 6500007287). The Advanced Light Source is supported by the Director,
Office of Science, Office of Basic Energy Sciences of the U. S.
Department of Energy (BES/USDOE) under Contract No. DE-AC02-05CH11231 at
Lawrence Berkeley National Laboratory. JDS and DLO are supported by the
Division of Chemical Sciences, Geosciences, and Biosciences, BES/USDOE.
Sandia is a multi-program laboratory operated by Sandia Corporation, a
Lockheed Martin Company, for the National Nuclear Security
Administration under contract DE-AC04-94-AL85000.
NR 29
TC 3
Z9 3
U1 3
U2 41
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 385
EP 392
DI 10.1016/j.proci.2012.06.116
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400030
ER
PT J
AU Liu, W
Sivaramakrishnan, R
Davis, MJ
Som, S
Longman, DE
Lu, TF
AF Liu, W.
Sivaramakrishnan, R.
Davis, Michael J.
Som, S.
Longman, D. E.
Lu, T. F.
TI Development of a reduced biodiesel surrogate model for compression
ignition engine modeling
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Ab initio; Transition state theory; Mechanism reduction; Methyl
butanoate; Diesel spray combustion
ID CHEMICAL KINETIC MECHANISMS; TRANSITION-STATE-THEORY; METHYL BUTANOATE;
RATE CONSTANTS; AB-INITIO; THERMAL-DECOMPOSITION; FLAME PROPAGATION;
PREMIXED FLAMES; SHOCK-TUBE; COMBUSTION
AB Methylbutanoate (MB), a C-4 methyl ester, represents the simplest surrogate that captures the chemical effects of the ester moiety in biodiesel and biodiesel surrogates. An updated chemical kinetic model has been developed to characterize the ignition and flame characteristics of MB. The mechanistic elements within this model that relate to the MB and smaller ester/oxygenate sub-mechanisms are drawn from the prototypical Fisher et al. model and from more recent theory and modeling efforts. The MB model development which is based on an iterative procedure involving global sensitivity analyses to identify elementary reactions that govern ignition and subsequent high level ab initio based theoretical updates to these reaction rates are presented. The MB model makes reasonable predictions of ignition delays and laminar flame speeds.
The C-5-C-7 submechanisms from the LLNL n-heptane (NH) model were merged with the present MB model to obtain a detailed chemical kinetics model for a surrogate blend representing biodiesel. The detailed MB-NH model (661 species) was reduced using graph based techniques. The robust reduction techniques employed result in a reduced model (145 species) that is in good agreement with the detailed model over a wide range of conditions. 3-D compression ignition (CI) engine simulations utilizing this reduced chemistry model for MB-NH blends as a surrogate for biodiesel show good agreement with the experimental data suggesting the utility of this model for predictions of combustion and emission characteristics of biodiesel in realistic CI engine simulations. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Liu, W.; Sivaramakrishnan, R.; Davis, Michael J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
[Som, S.; Longman, D. E.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
[Lu, T. F.] Univ Connecticut, Dept Mech Engn, Storrs, CT 06269 USA.
RP Sivaramakrishnan, R (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM raghu@anl.gov; ssom@anl.gov
RI SIVARAMAKRISHNAN, RAGHU/C-3481-2008; Lu, Tianfeng/D-7455-2014
OI SIVARAMAKRISHNAN, RAGHU/0000-0002-1867-1254; Lu,
Tianfeng/0000-0001-7536-1976
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357];
National Science Foundation [0904771]
FX This work was supported by the U.S. Department of Energy, Office of
Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and
Biosciences, under Contract No. DE-AC02-06CH11357. The work at UConn was
supported by the National Science Foundation under Grant 0904771.
NR 60
TC 26
Z9 26
U1 4
U2 50
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 401
EP 409
DI 10.1016/j.proci.2012.05.090
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400032
ER
PT J
AU Darcy, D
Mehl, M
Simmie, JM
Wurmel, J
Metcalfe, WK
Westbrook, CK
Pitz, WJ
Curran, HJ
AF Darcy, D.
Mehl, M.
Simmie, J. M.
Wuermel, J.
Metcalfe, W. K.
Westbrook, C. K.
Pitz, W. J.
Curran, H. J.
TI An experimental and modeling study of the shock tube ignition of a
mixture of n-heptane and n-propylbenzene as a surrogate for a large
alkyl benzene
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Shock tube; Oxidation; n-Propylbenzene; n-Heptane; Alkylbenzene
ID HIGH-PRESSURE; AUTO-IGNITION; OXIDATION; BUTYLBENZENE; TEMPERATURES;
AUTOIGNITION; PROPENE
AB Alkyl aromatics are an important chemical class in gasoline, jet and diesel fuels. In the present work, an n-propylbenzene and n-heptane mixture is studied as a possible surrogate for large alkyl benzenes contained in diesel fuels. To evaluate it as a surrogate, ignition delay times have been measured in a heated high pressure shock tube (HPST) for a mixture of 57% n-propylbenzene/43% n-heptane in air (approximate to 21% O-2, approximate to 79% N-2) at equivalence ratios of 0.29, 0.49, 0.98 and 1.95 and compressed pressures of 1, 10 and 30 atm over a temperature range of 1000-1600 K. The effects of reflected-shock pressure and equivalence ratio on ignition delay time were determined and common trends highlighted. A combined n-propylbenzene and n-heptane reaction mechanism was assembled and simulations of the shock tube experiments were carried out. The simulation results showed very good agreement with the experimental data for ignition delay times. Sensitivity and reaction pathway analyses have been performed to reveal the important reactions responsible for fuel oxidation under the shock tube conditions studied. It was found that at 1000 K, the main consumption pathways for n-propylbenzene are abstraction reactions on the alkyl chain, with particular selectivity to the allylic site. In comparison at 1500 K, the unimolecular decomposition of the fuel is the main consumption pathway. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Darcy, D.] NUI Galway, Sch Chem, Combust Chem Ctr, Galway, Ireland.
[Mehl, M.; Westbrook, C. K.; Pitz, W. J.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
RP Darcy, D (reprint author), NUI Galway, Sch Chem, Combust Chem Ctr, Galway, Ireland.
EM d.darcy2@nuigalway.ie
RI Mehl, Marco/A-8506-2009;
OI Mehl, Marco/0000-0002-2227-5035; Curran, Henry/0000-0002-5124-8562
FU Saudi Arabian Oil Company; US Department of Energy by Lawrence Livermore
National Laboratory [DE-AC52-07NA27344]; US Department of Energy, Office
of Vehicle Technologies
FX NUIG acknowledge the financial support of the Saudi Arabian Oil Company.
The LLNL work was performed under the auspices of the US Department of
Energy by Lawrence Livermore National Laboratory under Contract
DE-AC52-07NA27344 and was supported by the US Department of Energy,
Office of Vehicle Technologies (program manager Gurpreet Singh).
NR 30
TC 11
Z9 11
U1 0
U2 31
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 411
EP 418
DI 10.1016/j.proci.2012.06.131
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400033
ER
PT J
AU Campbell, MF
Davidson, DF
Hanson, RK
Westbrook, CK
AF Campbell, M. F.
Davidson, D. F.
Hanson, R. K.
Westbrook, C. K.
TI Ignition delay times of methyl oleate and methyl linoleate behind
reflected shock waves
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Biodiesel fuel; Aerosol shock tube; Ignition delay time; Methyl oleate;
Methyl linoleate
ID JET-STIRRED REACTOR; BIODIESEL; OXIDATION; PRESSURE; DIESEL; FUELS;
AUTOIGNITION; COMBUSTION; MECHANISMS; PYROLYSIS
AB Ignition delay times for methyl oleate (C19H36O2, CAS: 112-62-9) and methyl linoleate (C19H34O2, CAS: 112-63-0) were measured for the first time behind reflected shock waves, using an aerosol shock tube. The aerosol shock tube enabled study of these very-low-vapor-pressure fuels by introducing a spatially-uniform fuel aerosol/4% oxygen/argon mixture into the shock tube and employing the incident shock wave to produce complete fuel evaporation, diffusion, and mixing. Reflected shock conditions covered temperatures from 1100 to 1400 K, pressures of 3.5 and 7.0 atm, and equivalence ratios from 0.6 to 2.4. Ignition delay times for both fuels were found to be similar over a wide range of conditions. The most notable trend in the observed ignition delay times was that the pressure and equivalence ratio scaling were a strong function of temperature, and exhibited cross-over temperatures at which there was no sensitivity to either parameter. Data were also compared to the biodiesel kinetic mechanism of Westbrook et al. (2011) [10], which underpredicts ignition delay times by about 50%. Differences between experimental and computed ignition delay times were strongly related to existing errors and uncertainties in the thermochemistry of the large methyl ester species, and when these were corrected, the kinetic simulations agreed significantly better with the experimental measurements. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Campbell, M. F.; Davidson, D. F.; Hanson, R. K.] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA.
[Westbrook, C. K.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
RP Campbell, MF (reprint author), 452 Escondido Mall,Bldg 520,Room 520I, Stanford, CA 94305 USA.
EM matthew.campbell@stanford.edu
RI Campbell, Matthew/C-2525-2015
OI Campbell, Matthew/0000-0002-7611-0332
FU Combustion Energy Frontier Research Center; U.S. Department of Energy,
Office of Basic Energy Sciences [DE-SC0001198]; Air Force Office of
Scientific Research; National Defense Science and Engineering Graduate
(NDSEG) Fellowship [32 CFR 168a]; U.S. Department of Energy by Lawrence
Livermore National Laboratory [DE-AC52-07NA27344]
FX This work was supported by the Combustion Energy Frontier Research
Center funded by the U.S. Department of Energy, Office of Basic Energy
Sciences under Award Number DE-SC0001198, and the Air Force Office of
Scientific Research. FC is supported by a National Defense Science and
Engineering Graduate (NDSEG) Fellowship, 32 CFR 168a. Part of this work
(CKW) was performed under the auspices of the U.S. Department of Energy
by Lawrence Livermore National Laboratory under Contract
DE-AC52-07NA27344.
NR 25
TC 25
Z9 25
U1 1
U2 29
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 419
EP 425
DI 10.1016/j.proci.2012.05.084
PN 1
PG 7
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400034
ER
PT J
AU Yang, B
Westbrook, CK
Cool, TA
Hansen, N
Kohse-Hoinghaus, K
AF Yang, B.
Westbrook, C. K.
Cool, T. A.
Hansen, N.
Kohse-Hoeinghaus, K.
TI Photoionization mass spectrometry and modeling study of premixed flames
of three unsaturated C5H8O2 esters
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Unsaturated esters; C5H8O2 isomers; Photoionization mass spectrometry;
Premixed flames
ID LOW-PRESSURE FLAMES; CROSS-SECTIONS; METHYL BUTANOATE; COMBUSTION
CHEMISTRY; BIODIESEL SURROGATE; ETHYL PROPANOATE; DIESEL-ENGINES; RICH
FLAMES; OXIDATION; ISOMERS
AB The detailed chemical structures of low-pressure premixed laminar flames fueled by three simple unsaturated C5H8O2 esters, the methyl crotonate (MC), methyl methacrylate (MMA), and ethyl propenoate (EPE), are investigated using tunable synchrotron vacuum ultraviolet (VUV) photoionization mass spectrometry. Significant differences in the compositions of key reaction intermediates between these flames under similar flame conditions are observed. The results enable further refinement and validation of a detailed chemical kinetic reaction mechanism, which is largely based on a previous model for saturated esters. Detailed kinetic modeling describes how these differences are related to molecular structures, leading to unique fuel destruction pathways for each of these isomers. Meanwhile, the effect of carbon carbon double bonds on the combustion chemistry of small fatty acid esters is addressed. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Yang, B.; Cool, T. A.] Cornell Univ, Sch Appl & Engn Phys, Ithaca, NY 14853 USA.
[Westbrook, C. K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
[Hansen, N.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
[Kohse-Hoeinghaus, K.] Univ Bielefeld, Dept Chem, D-33615 Bielefeld, Germany.
RP Westbrook, CK (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM westbrookck@earthlink.net
RI Hansen, Nils/G-3572-2012; Kohse-Hoinghaus, Katharina/A-3867-2012; Yang,
Bin/A-7158-2008
OI Yang, Bin/0000-0001-7333-0017
FU Office of Basic Energy Sciences (BES), U.S. Department of Energy (USDOE)
[DE-FG02-01ER1518, DE-AC52-07NA27344]; Deutsche Forschungsgemeinschaft
[KO 1363/18-3]; Sandia Corporation [DE-AC04-94-AL85000]; USDOE, Office
of Basic Energy Sciences under the Energy Frontier Research Center for
Combustion Science [DE-SC0001198]; Office of Science, BES/USDOE
[DE-AC02-05CH11231]
FX We thank Paul Fugazzi and Sarah Ferrell for expert technical assistance
and Juan Wang, Tina Kasper, Patrick Osswald and Wenjun Li for
experimental assistance. This work is supported by the Office of Basic
Energy Sciences (BES), U.S. Department of Energy (USDOE), under grant
DE-FG02-01ER1518 at Cornell University (TAC), under contract
DE-AC52-07NA27344 at the Lawrence Livermore National Laboratory (CKW),
by the Deutsche Forschungsgemeinschaft under KO 1363/18-3 (KKH) and by
the Sandia Corporation for NNSA under contract DE-AC04-94-AL85000. BY
and NH are also supported by the USDOE, Office of Basic Energy Sciences
under the Energy Frontier Research Center for Combustion Science (Grant
No. DE-SC0001198). The Advanced Light Source is supported by the
Director, Office of Science, BES/USDOE under Contract No.
DE-AC02-05CH11231.
NR 47
TC 15
Z9 15
U1 5
U2 59
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 443
EP 451
DI 10.1016/j.proci.2012.05.034
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400037
ER
PT J
AU Peukert, SL
Sivaramakrishnan, R
Su, MC
Michael, JV
AF Peukert, S. L.
Sivaramakrishnan, R.
Su, M. -C.
Michael, J. V.
TI High temperature rate constants for H/D plus methyl formate and methyl
acetate
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Shock tube; Abstraction; Ab initio; Transition state theory; Kinetic
isotope effects
ID TRANSITION-STATE-THEORY; PRESSURE RATE-CONSTANT; COEFFICIENTS;
PHOTOLYSIS; MOLECULES; KINETICS; FLASH; H-2
AB The reactions of D/H with methyl formate (MF) and methyl acetate (MA) have been studied with both shock-tube experiments and ab initio transition state theoretical calculations. D-atom profiles were measured behind reflected shock waves using D-atom atomic resonance absorption spectrometry (ARAS) over the temperature range 1050-1270 K, at pressures congruent to 0.5 atm.
The title reactions have been theoretically studied at the CCSD(T)/cc-pv infinity z//MP2/aug-cc-pvtz and CCSD(T)/cc-pv infinity z//B3LYP/6-311++ G(d, p) levels of theory. Theoretical calculations suggest the dominance of the abstraction processes in comparison to addition processes in the 300-2000 K T-range. Over the T-range of the present experiments, the theoretically predicted isotope effects, k(D)/k(H), are near unity.
D-atom depletion in the present experiments is sensitive only to the reactions,
D + CH3OC(O)H -> products (A)
D + CH3OC(O)CH3 -> products (B)
Simulations of the measured D-atom profiles allow for determinations of total rate constants for the processes (A) and (B). In combination with results obtained from recent H-ARAS experiments from our laboratory on MF decomposition, total experimental rate constants k(A) can be described by the Arrhenius equation,
k(A) = (4.47 +/- 1.54) x 10(-10) exp(-5843 +/- 416 K/T) cm(3) molecule(-1) s(-1) (1050-1270)
For H/D + MF, total experimental rate constants, k(A), and branching ratios agree well with theoretical predictions.
For D/H + MA, total rate constants predicted by theory are in reasonable agreement with the experimental data. The theoretical predictions are preferred for use, with k(B) represented by the modified Arrhenius equation,
k(B) = 3.078 x 10 T-19(2.78) exp(-3261 K/T) cm(3) molecule(-1) s(-1) (500-2000 K)
To our knowledge, the present experiments are the first direct measurements for the title reactions and the rate constants from this combined experimental/theoretical effort are recommended for use in combustion modeling. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Peukert, S. L.; Sivaramakrishnan, R.; Su, M. -C.; Michael, J. V.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Sivaramakrishnan, R (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM raghu@anl.gov; jmichael@anl.gov
RI SIVARAMAKRISHNAN, RAGHU/C-3481-2008; Michael, Joe/E-3907-2010
OI SIVARAMAKRISHNAN, RAGHU/0000-0002-1867-1254;
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
Chemical Sciences, Geosciences, and Biosciences [DE-AC02-06CH11357]
FX This work was supported by the U.S. Department of Energy, Office of
Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and
Biosciences, under Contract No. DE-AC02-06CH11357.
NR 31
TC 7
Z9 7
U1 4
U2 24
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 463
EP 471
DI 10.1016/j.proci.2012.06.006
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400039
ER
PT J
AU Welz, O
Savee, JD
Eskola, AJ
Sheps, L
Osborn, DL
Taatjes, CA
AF Welz, Oliver
Savee, John D.
Eskola, Arkke J.
Sheps, Leonid
Osborn, David L.
Taatjes, Craig A.
TI Low-temperature combustion chemistry of biofuels: Pathways in the
low-temperature (550-700 K) oxidation chemistry of isobutanol and
tert-butanol
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Low-temperature oxidation; Synchrotron photoionization mass
spectrometry; Alcohols; Butanol; Kinetics
ID N-BUTANOL; OXYGENATED HYDROCARBONS; ELEMENTARY REACTIONS;
MASS-SPECTROMETRY; LOW-PRESSURE; RADICALS; KINETICS; IGNITION; O-2;
DECOMPOSITION
AB Butanol isomers are promising next-generation biofuels. Their use in internal combustion applications, especially those relying on low-temperature autoignition, requires an understanding of their low-temperature combustion chemistry. Whereas the high-temperature oxidation chemistry of all four butanol isomers has been the subject of substantial experimental and theoretical efforts, their low-temperature oxidation chemistry remains underexplored. In this work we report an experimental study on the fundamental low-temperature oxidation chemistry of two butanol isomers, tert-butanol and isobutanol, in low-pressure (4-5.1 Torr) experiments at 550 and 700 K. We use pulsed-photolytic chlorine atom initiation to generate hydroxyalkyl radicals derived from tert-butanol and isobutanol, and probe the chemistry of these radicals in the presence of an excess of O-2 by multiplexed time-resolved tunable synchrotron photoionization mass spectrometry. Isomer-resolved yields of stable products are determined, providing insight into the chemistry of the different hydroxyalkyl radicals. In isobutanol oxidation, we find that the reaction of the alpha-hydroxyalkyl radical with O-2 is predominantly linked to chain-terminating formation of HO2. The Waddington mechanism, associated with chain-propagating formation of OH, is the main product channel in the reactions of O-2 with beta-hydroxyalkyl radicals derived from both tert-butanol and isobutanol. In the tert-butanol case, direct HO2 elimination is not possible in the beta-hydroxyalkyl + O-2 reaction because of the absence of a beta C-H bond; this channel is available in the beta-hydroxyalkyl + O-2 reaction for isobutanol, but we find that it is strongly suppressed. Observed evolution of the main products from 550 to 700 K can be qualitatively explained by an increasing role of hydroxyalkyl radical decomposition at 700 K. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Welz, Oliver; Savee, John D.; Eskola, Arkke J.; Sheps, Leonid; Osborn, David L.; Taatjes, Craig A.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Welz, O (reprint author), Sandia Natl Labs, Combust Res Facil, Mail Stop 9055, Livermore, CA 94551 USA.
EM onwelz@sandia.gov; cataatj@sandia.gov
RI Welz, Oliver/C-1165-2013
OI Welz, Oliver/0000-0003-1978-2412
FU Division of Chemical Sciences, Geosciences, and Biosciences, the Office
of Basic Energy Sciences, United States Department of Energy (U.S. DOE);
U.S. DOE [DE-AC04-94AL85000]; Office of Science, Office of Basic Energy
Sciences, Materials Sciences Division, of the U.S. DOE
[DE-AC02-05CH11231]; Lawrence Berkeley National Laboratory; U.S. DOE
FX We thank Howard Johnsen (Sandia) and the staff at the Chemical Dynamics
Beamline for technical support. This work is funded by the Division of
Chemical Sciences, Geosciences, and Biosciences, the Office of Basic
Energy Sciences, United States Department of Energy (U.S. DOE). Sandia
is a multiprogram laboratory operated by Sandia Corporation, a Lockheed
Martin Company, for the U.S. DOE, under contract DE-AC04-94AL85000. The
Advanced Light Source is supported by the Director, Office of Science,
Office of Basic Energy Sciences, Materials Sciences Division, of the U.
S. DOE, also under contract DE-AC02-05CH11231 between Lawrence Berkeley
National Laboratory and the U.S. DOE.
NR 38
TC 25
Z9 25
U1 4
U2 57
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 493
EP 500
DI 10.1016/j.proci.2012.05.058
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400042
ER
PT J
AU Zhou, CW
Klippenstein, SJ
Simmie, JM
Curran, HJ
AF Zhou, Chong-Wen
Klippenstein, Stephen J.
Simmie, John M.
Curran, Henry J.
TI Theoretical kinetics for the decomposition of iso-butanol and related
(CH3)(2) (C) over dotH plus (C) over dotH(2)OH reactions
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Iso-butanol; Thermal decomposition; Ab initio;
Variable-reaction-coordinate transition state theory
ID TRANSITION-STATE THEORY; GAUSSIAN-BASIS SETS; THERMAL-DECOMPOSITION;
MOLECULAR CALCULATIONS; PREDICTIVE THEORY; REACTION-PATH; LOOSENESS;
RADICALS; ETHANOL; DISSOCIATIONS
AB The potential energy surface for the thermal decomposition of iso-butanol has been investigated using high level ab initio electronic structure methods. Temperature and pressure dependent rate coefficients for the three channels with the lower energy barriers, forming (CH3)(2)(C)over dotH + (C) over dotH(2)OH (k(1)), CH3(C)over dotHCH(2)OH + (C) over dotH(3) (k(2)) and (CH3)(2)C=CH2 + H2O (k(3)) were computed with the master equation method employing ab initio transition state theory estimates for the microcanonical rate coefficients. The two radical forming channels were treated with variable-reaction-coordinate transition state theory employing directly sampled CASPT2(2e, 2o)/cc-pVDZ orientation dependent interaction energies coupled with one-dimensional basis set and relaxation corrections. The other channel was treated with conventional TST including Eckart tunneling and one-dimensional hindered rotor corrections. For temperatures higher than 1000 K and pressures of 1 Torr or greater, the direct C-C bond fission forming (CH3)(2)(C) over dotH + CH2OH is dominant, while the formations of CH3(C)HCH2OH vertical bar (C) over dot H-3 and (CH3)(2)C = CH2 + H-2 together contribute less than 20%. The bi-molecular recombination of (CH3)(2) (C) over dotH + (C) over dotH(2)OH has also been investigated, with the formation of iso-butanol found to be dominant at high pressure and the production of CH3(C) over dotHCH(2)OH + (C) over dot H-3 favored at low pressure. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Zhou, Chong-Wen; Simmie, John M.; Curran, Henry J.] NUI Galway, Combust Chem Ctr, Galway, Ireland.
[Klippenstein, Stephen J.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Zhou, CW (reprint author), NUI Galway, Combust Chem Ctr, Galway, Ireland.
EM chongwen.zhou@nuigalway.ie
FU Science Foundation Ireland [08/IN1./I2055]; Combustion Energy Frontier
Research Center by the Division of Chemical Sciences, Geosciences, and
Biosciences, the Office of Basic Energy Sciences, the U.S. Department of
Energy [DE-SC0001198, DE-AC02-06CH11357]
FX This material is based upon works supported by Science Foundation
Ireland under Grant No. [08/IN1./I2055]. Computational resources were
provided by the e-Irish National Infra Structure, e-INIS, programme,
and, the Irish Centre for High-End Computing, ICHEC. The work at Argonne
was supported as part of the Combustion Energy Frontier Research Center
under award number DE-SC0001198 by the Division of Chemical Sciences,
Geosciences, and Biosciences, the Office of Basic Energy Sciences, the
U.S. Department of Energy, under contract number DE-AC02-06CH11357.
NR 41
TC 11
Z9 11
U1 1
U2 37
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 501
EP 509
DI 10.1016/j.proci.2012.06.034
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400043
ER
PT J
AU Zador, J
Miller, JA
AF Zador, Judit
Miller, James A.
TI Unimolecular dissociation of hydroxypropyl and propoxy radicals
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Propanol; Master equation; Pressure-dependence; Formally direct; Alcohol
ID TRANSITION-STATE THEORY; STIRRED REACTOR JSR; RATE CONSTANTS; COMBUSTION
BOMB; MASTER EQUATION; N-PROPANOL; DECOMPOSITION; TEMPERATURE; OH;
AUTOIGNITION
AB Unimolecular pressure- and temperature-dependent decomposition rate coefficients of radicals derived from n- and i-propanol by H-atom abstraction are calculated using a time-dependent master equation in the 300-2000 K temperature range. The calculations are based on a C3H7O potential energy surface, which was previously tested successfully for the propene + OH reaction. All rate coefficients are obtained with internal consistency with particular attention paid to shallow wells. After minor adjustments very good agreement with the few available experimental results is obtained. Several interesting pathways are uncovered, such as the catalytic dehydration, well-skipping reactions and reactions forming enols. The results of the calculations can be readily used in CHEMKIN simulations or to assess important channels for higher alcohols. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Zador, Judit] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
[Miller, James A.] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA.
RP Zador, J (reprint author), Sandia Natl Labs, Combust Res Facil, Mail Stop 9055, Livermore, CA 94551 USA.
EM jzador@sandia.gov
RI Zador, Judit/A-7613-2008
OI Zador, Judit/0000-0002-9123-8238
FU Division of Chemical Sciences, Geosciences, and Biosciences, the Office
of Basic Energy Sciences, the U.S. Department of Energy under DOE
[DE-AC04-94AL85000]; ASC-HPCC [DE-AC02-2006CH11357, 59044]
FX J. Z. is supported by the Division of Chemical Sciences, Geosciences,
and Biosciences, the Office of Basic Energy Sciences, the U.S.
Department of Energy under DOE Contract Number DE-AC04-94AL85000. J. A.
M. is supported under Contract Number DE-AC02-2006CH11357 of the same
agency as part of the ASC-HPCC (ANL FWP # 59044). Sandia is a
multiprogram laboratory operated by Sandia Corporation, a Lockheed
Martin Company, for the National Nuclear Security Administration.
NR 36
TC 5
Z9 5
U1 1
U2 33
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 519
EP 526
DI 10.1016/j.proci.2012.06.172
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400045
ER
PT J
AU Burke, MP
Klippenstein, SJ
Harding, LB
AF Burke, Michael P.
Klippenstein, Stephen J.
Harding, Lawrence B.
TI A quantitative explanation for the apparent anomalous temperature
dependence of OH + HO2 = H2O + O-2 through multi-scale modeling
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Optimization; Uncertainty quantification; Multi-scale modeling; Hydrogen
peroxide; Ab initio transition state theory
ID DETAILED KINETIC-MODEL; RATE-CONSTANT; SHOCK-TUBE; PRESSURE-DEPENDENCE;
COMBUSTION; HO2; OPTIMIZATION; UNCERTAINTY; PARAMETERS; METHANE
AB Kinetic models for complex chemical mechanisms are comprised of tens to thousands of reactions with rate constants informed by data from a wide variety of sources - rate constant measurements, global combustion experiments, and theoretical kinetics calculations. In order to integrate information from distinct data types in a self-consistent manner, a framework for combustion model development is presented that encapsulates behavior across a wide range of chemically relevant scales from fundamental molecular interactions to global combustion phenomena. The resulting kinetic model consists of a set of theoretical kinetics parameters (with constrained uncertainties), which are related through kinetics calculations to temperature/pressure/bath-gas-dependent rate constants (with propagated uncertainties), which in turn are related through physical models to combustion behavior (with propagated uncertainties). Direct incorporation of theory in combustion model development is expected to yield more reliable extrapolation of limited data to conditions outside the validation set, which is particularly useful for extrapolating to engine-relevant conditions where relatively limited data are available. Several key features of the approach are demonstrated for the H2O2 decomposition mechanism, where a number of its constituent reactions continue to have large uncertainties in their temperature and pressure dependence despite their relevance to high-pressure, low-temperature combustion of a variety of fuels. Here, we use the approach to provide a quantitative explanation for the apparent anomalous temperature dependence of OH + HO2 = H2O + O-2 - in a manner consistent with experimental data from the entire temperature range and ab initio transition-state theory within their associated uncertainties. Interestingly, we do find a rate minimum near 1200 K, although the temperature dependence is substantially less pronounced than previously suggested. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Burke, Michael P.; Klippenstein, Stephen J.; Harding, Lawrence B.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Burke, MP (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM mpburke@anl.gov
OI Klippenstein, Stephen/0000-0001-6297-9187
FU Argonne National Lab; U.S. Department of Energy, Office of Basic Energy
Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
[DE-AC02-06CH11357]
FX This work was supported by a Director's Post-doctoral Fellowship from
Argonne National Lab and by the U.S. Department of Energy, Office of
Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and
Biosciences, under Contract No. DE-AC02-06CH11357. The authors would
also like to thank Dr. Zekai Hong for providing the raw data from
[27,36,37].
NR 51
TC 24
Z9 24
U1 2
U2 61
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 547
EP 555
DI 10.1016/j.proci.2012.05.041
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400048
ER
PT J
AU Prager, J
Najm, HN
Zador, J
AF Prager, Jens
Najm, Habib N.
Zador, Judit
TI Uncertainty quantification in the ab initio rate-coefficient calculation
for the CH3CH(OH)CH3 + OH -> CH3C center dot(OH)CH3 + H2O reaction
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Uncertainty analysis; Bayesian inference; H-abstraction; Alcohol;
Autoignition
ID MOLECULE REACTIONS; CHEMICAL KINETICS; OH; DECOMPOSITION; 2-PROPANOL;
ALCOHOLS; ETHANOL; MODEL
AB Theoretical methods to obtain rate coefficients are essential to fundamental combustion chemistry research, yet the associated uncertainties are largely unexplored in a systematic manner. In this paper we focus on the study of parametric uncertainties for a hydrogen-atom-abstraction reaction, CH3CH(OH)CH3 + OH -> CH3C center dot(OH)CH3 + H2O, which bears significant importance in low-temperature alcohol combustion and especially in autoignition models. After identifying the parameters causing significant uncertainty in the rate-coefficient calculations, Bayesian inference is employed to determine the joint probability density function (PDF) thereof using the experimental data of Dunlop and Tully (1993) [6] on isopropanol + OH. The inferred PDFs are compared to the various parameter values obtained from high-level electronic-structure calculations in order to assess the limitations of current methodologies. To gain insight on modeling the kinetic isotope effect (KIE), the reaction of the hydroxyl radical with deuterated isopropanol is also investigated. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Prager, Jens; Najm, Habib N.; Zador, Judit] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Zador, J (reprint author), Sandia Natl Labs, Combust Res Facil, Mail Stop 9055, Livermore, CA 94551 USA.
EM jzador@sandia.gov
RI Zador, Judit/A-7613-2008
OI Zador, Judit/0000-0002-9123-8238
FU Division of Chemical Sciences, Geosciences, and Biosciences, the Office
of Basic Energy Sciences, the U.S. Department of Energy under DOE
[DE-AC02-06CH11357]
FX This work is supported by the Division of Chemical Sciences,
Geosciences, and Biosciences, the Office of Basic Energy Sciences, the
U.S. Department of Energy under DOE Contract Numbers DE-AC02-06CH11357.
Sandia is a multiprogram laboratory operated by Sandia Corporation, a
Lockheed Martin Company, for the National Nuclear Security
Administration. The authors thank Dr. Khachik Sargsyan for providing the
software library used for the Bayesian analysis, and JZ is grateful for
the stimulating discussions with Dr. Ahren W. Jasper.
NR 31
TC 13
Z9 13
U1 4
U2 38
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 583
EP 590
DI 10.1016/j.proci.2012.06.078
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400052
ER
PT J
AU Tranter, RS
Lynch, PT
Yang, XL
AF Tranter, Robert S.
Lynch, Patrick T.
Yang, Xueliang
TI Dissociation of dimethyl ether at high temperatures
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Dimethyl ether; Shock tube; Roaming
ID THERMAL-DECOMPOSITION; SHOCK-WAVES; REACTION-KINETICS; FLOW REACTORS;
PYROLYSIS; OXIDATION; TUBE; RADICALS
AB The decomposition of dimethyl ether (CH3OCH3) has been investigated behind incident shock waves in a diaphragmless shock tube using laser schlieren densitometry, LS (T = 1500-2450 K, P = 57 +/- 4, 125 +/- 5 and 253 +/- 12 Torr). The LS density gradient profiles were simulated and excellent agreement was found between the simulations and experimental profiles. Rate coefficients for CH3OCH3 -> CH3O + CH3 were obtained. They showed strong fall-off, and at the lower end of the experimental temperature range are close to the low pressure limit. First order rate coefficient expressions were determined over 1500 < T < 2450 K. k(57Torr) = (3.10 +/- 1.0) x 10(79)T(-19.03) exp(-54417/T) s(-1), k(125Torr) = (1.12 +/- 0.3) x 10(83) T-19.94 exp(-55554/T) s(-1) and k(253Torr) = (1.02 +/- 0.3) x 10(73)T(-17.09) exp(-51500/T) s(-1). The effect of a roaming channel for decomposition of dimethyl ether was assessed and the best agreement was obtained with 1% dissociation of DME via the roaming path. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Tranter, Robert S.; Lynch, Patrick T.; Yang, Xueliang] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Tranter, RS (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Bldg 200, Argonne, IL 60439 USA.
EM tranter@anl.gov
FU Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences, and Biosciences, U.S. Department of Energy
[DE-AC02-06CH11357]
FX This work was performed under the auspices of the Office of Basic Energy
Sciences, Division of Chemical Sciences, Geosciences, and Biosciences,
U.S. Department of Energy, under contract number DE-AC02-06CH11357.
NR 27
TC 9
Z9 9
U1 1
U2 52
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 591
EP 598
DI 10.1016/j.proci.2012.05.021
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400053
ER
PT J
AU Veloo, PS
Dagaut, P
Togbe, C
Dayma, G
Sarathy, SM
Westbrook, CK
Egolfopoulos, FN
AF Veloo, P. S.
Dagaut, P.
Togbe, C.
Dayma, G.
Sarathy, S. M.
Westbrook, C. K.
Egolfopoulos, F. N.
TI Jet-stirred reactor and flame studies of propanal oxidation
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Kinetics; Jet-stirred reactor; Flame propagation; Modeling; Propanal
ID GAS-PHASE; COMBUSTION; PROPIONALDEHYDE; 1-PROPANOL; ALDEHYDES
AB There is a strong drive towards utilizing oxygenated biofuels in blends with existing fossil fuels. Improving the kinetic modeling of the oxidation of these bio-derived oxygenates requires further investigation of their key stable intermediates such as the aldehydes. In this study, an experimental and chemical kinetic modeling investigation of propanal oxidation was carried out. Experiments were conducted in a jet stirred reactor and in counterflow flames over a wide range of equivalence ratios, temperatures, and ambient pressures. Stable species concentration profiles were measured in the jet stirred reactor and laminar flame speeds were measured. A detailed chemical kinetic reaction model was validated using the present experimental results and existing literature data. The model was used also to provide insight into the controlling reaction pathways for propanal oxidation in both the low- and high-temperature kinetic regimes. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Veloo, P. S.] Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA.
[Dagaut, P.; Togbe, C.; Dayma, G.] CNRS INSIS, 1C, F-45071 Orleans 2, France.
[Sarathy, S. M.; Westbrook, C. K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
[Egolfopoulos, F. N.] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA.
RP Veloo, PS (reprint author), Princeton Univ, Dept Mech & Aerosp Engn, Princeton, NJ 08544 USA.
EM pveloo@princeton.edu
RI Veloo, Peter/G-1196-2010; Dagaut, Philippe/C-1709-2008; Sarathy, S.
Mani/M-5639-2015;
OI Veloo, Peter/0000-0003-1135-4018; Dagaut, Philippe/0000-0003-4825-3288;
Sarathy, S. Mani/0000-0002-3975-6206; Egolfopoulos,
Fokion/0000-0002-7115-5304; Dayma, Guillaume/0000-0003-2761-657X
FU ERC [291049-2G-Csafe]; U.S. Department of Energy [DE-AC52-07NA27344];
CEFRC, an Energy Frontier Research Center; U.S. Department of Energy,
Office of Science, Office of Basic Energy Sciences [DE-SC0001198]
FX The work at CNRS was supported by the ERC Advanced Researcher Grant No.
291049-2G-Csafe. The work at LLNL was performed under the auspices of
the U.S. Department of Energy under Contract DE-AC52-07NA27344. The work
performed at USC was supported as part of the CEFRC, an Energy Frontier
Research Center funded by the U.S. Department of Energy, Office of
Science, Office of Basic Energy Sciences under Award Number
DE-SC0001198. Discussions with Drs. Pascal Dievart and David A. Sheen
are greatly appreciated.
NR 30
TC 22
Z9 22
U1 3
U2 37
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 599
EP 606
DI 10.1016/j.proci.2012.06.138
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400054
ER
PT J
AU Goos, E
Sickfeld, C
Mauss, F
Seidel, L
Ruscic, B
Burcat, A
Zeuch, T
AF Goos, Elke
Sickfeld, Christina
Mauss, Fabian
Seidel, Lars
Ruscic, Branko
Burcat, Alexander
Zeuch, Thomas
TI Prompt NO formation in flames: The influence of NCN thermochemistry
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE NCN heat of formation; NCN thermochemistry; Prompt NO formation; Methane
flames; Acetylene flame
ID CHEMISTRY-GUIDED-REDUCTION; INITIO CHEMICAL-KINETICS; AB-INITIO;
COMBUSTION CHEMISTRY; REACTION-MECHANISM; RATE-CONSTANT; OXIDATION;
PRESSURE; SINGLET; TABLES
AB The influence of the route via the NCN radical on NO formation in flames was examined from a thermochemistry and reaction kinetics perspective. A detailed analysis of available experimental and theoretical thermochemical data combined with an Active Thermochemical Tables analysis suggests a heat of formation of 457.8 +/- 2.0 kJ/mol for NCN, consistent with carefully executed theoretical work of Harding et al. (2008) [5]. This value is significantly different from other previously reported experimental and theoretical values. A combination of an extensively validated comprehensive hydrocarbon oxidation model extended by the GDFkin3.0_NCN-NOx sub-mechanism reproduced NCN and NO mole fraction profiles in a recently characterized fuel-rich methane flame only when heat of formation values in the range of 445-453 kJ/mol are applied. Sensitivity analysis revealed that the sensitivities of contributing steps to NO and NCN formation are strongly dependent on the absolute value of the heat of formation of NCN being used. In all flames under study the applied NCN thermochemistry highly influences simulated NO and NCN mole fractions. The results of this work illustrate the thermochemistry constraints in the context of NCN chemistry which have to be taken into account for improving model predictions of NO concentrations in flames. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Goos, Elke] DLR, German Aerosp Ctr, Inst Combust Technol, D-70569 Stuttgart, Germany.
[Sickfeld, Christina; Zeuch, Thomas] Univ Gottingen, Inst Phys Chem, D-37077 Gottingen, Germany.
[Mauss, Fabian; Seidel, Lars] Brandenburg Tech Univ Cottbus, D-03046 Cottbus, Germany.
[Ruscic, Branko] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
[Burcat, Alexander] Technion Israel Inst Technol, Fac Aerosp Engn, IL-32000 Haifa, Israel.
RP Goos, E (reprint author), DLR, German Aerosp Ctr, Inst Combust Technol, Pfaffenwaldring 38-40, D-70569 Stuttgart, Germany.
EM Elke.Goos@dlr.de; tzeuch1@gwdg.de
RI Goos, Elke/D-5372-2009; Ruscic, Branko/A-8716-2008
OI Ruscic, Branko/0000-0002-4372-6990
FU Energy Program of the German Aerospace Center (DLR); Fonds der
Chemischen Industrie; U.S. Department of Energy, Office of Basic Energy
Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
[DE-AC02-06CH11357]; COST Action [CM0901]
FX Funding by the Energy Program of the German Aerospace Center (DLR) is
gratefully acknowledged by E.G. Funding by the Fonds der Chemischen
Industrie is gratefully acknowledged by T.Z. The work at Argonne
National Laboratory was performed under the auspices of the U.S.
Department of Energy, Office of Basic Energy Sciences, Division of
Chemical Sciences, Geosciences, and Biosciences, under Contract No.
DE-AC02-06CH11357. E.G., F.M., L.S. and T.Z. acknowledge support from
COST Action CM0901: "Detailed chemical kinetic models for cleaner
combustion".
NR 65
TC 13
Z9 14
U1 0
U2 17
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 657
EP 666
DI 10.1016/j.proci.2012.06.128
PN 1
PG 10
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400061
ER
PT J
AU Goldsborough, SS
Mittal, G
Banyon, C
AF Goldsborough, S. S.
Mittal, G.
Banyon, C.
TI Methodology to account for multi-stage ignition phenomena during
simulations of RCM experiments
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Multi-stage ignition; RCM; Reduced order model
ID RAPID-COMPRESSION MACHINE; TEMPERATURE-FIELDS; ELEVATED PRESSURES; JET
FUEL; AUTOIGNITION; OXIDATION; COMBUSTION; MECHANISM; SURROGATE;
MIXTURES
AB RCM experiments are used to investigate the ignition behavior of fuels at engine relevant conditions. Modern designs utilize pistons with crevice volumes machined around the circumference of the crown in order to suppress boundary layer effects during the volumetric compression process. While piston crevices have been successful in controlling heat loss from the reaction chamber gases and improving the overall homogeneity of the reacting mixture, multi-stage ignition events can be sufficiently perturbed by spatial non-uniformities and there can be substantial gas flow into the crevice volume due to the preliminary, or low-temperature heat releases. Ignition delay times can be lengthened by up to 25% as a result of these effects. These features are difficult to incorporate into 0D chemical kinetic simulations where volumetric expansion curves from non-reacting experiments are often used to prescribe the heat loss characteristics of reacting chamber mixtures. A new methodology is presented here to account for multi-stage ignition phenomena during simulations of RCM experiments. The approach and a range of demonstrative examples are presented in this study. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Goldsborough, S. S.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
[Mittal, G.] Univ Akron, Dept Mech Engn, Akron, OH 44325 USA.
[Goldsborough, S. S.; Banyon, C.] Marquette Univ, Dept Mech Engn, Milwaukee, WI 53201 USA.
RP Goldsborough, SS (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM scott.goldsborough@anl.gov
FU NSF [CBET-0968080]; University of Akron, College of Engineering;
Argonne, a U.S. Department of Energy Office of Science laboratory
[DE-AC02-06CH11357]
FX Funding for this work has been provided in part through NSF CBET-0968080
and the University of Akron, College of Engineering. This manuscript has
been created in part by UChicago Argonne, LLC, Operator of Argonne
National Laboratory ("Argonne"). Argonne, a U.S. Department of Energy
Office of Science laboratory, is operated under Contract No.
DE-AC02-06CH11357. the U.S. Government retains for itself, and others
acting on its behalf, a paid-up non-exclusive, irrevocable worldwide
license in said article to reproduce, prepare derivative works,
distribute copies to the public, and perform publicly and display
publicly, by or on behalf of the Government.
NR 50
TC 9
Z9 9
U1 1
U2 13
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 685
EP 693
DI 10.1016/j.proci.2012.05.094
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400064
ER
PT J
AU Ji, CS
Zhao, RH
Li, B
Egolfopoulos, FN
AF Ji, Chunsheng
Zhao, Runhua
Li, Bo
Egolfopoulos, Fokion N.
TI Propagation and extinction of cyclopentadiene flames
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Flame propagation; Flame extinction; Cyclopentadiene; Aromatics;
Kinetics
ID SURROGATE MIXTURES; CHEMICAL-KINETICS; DIFFUSION FLAMES; FLOW REACTOR;
SHOCK-TUBE; COMBUSTION; OXIDATION; JP-8; DECOMPOSITION; DERIVATIVES
AB Laminar flame speeds and extinction strain rates of cyclopentadiene/air mixture were determined in the counterflow configuration at atmospheric pressure, unburned mixture temperature of 353 K, and for a wide range of equivalence ratios. The experiments were modeled using recently developed kinetic models. Sensitivity analyses showed that both flame propagation and extinction of cyclopentadiene/air mixtures flames depend notably on the fuel kinetics and subsequent intermediates such as cyclopentadienyl, cyclopentadienone, and cyclopentadienoxy. Analyses of the computed flame structures revealed that the high temperature oxidation of cyclopentadiene depends in general on the kinetics of first few intermediates in the oxidation process following the fuel consumption. The potential reaction pathways of the consumption of cyclopentadienyl radicals were discussed and further investigation and validation is recommended for two relevant reactions that could improve the high temperature oxidation kinetic model of cyclopentadiene. The experimental flame data of this study are the first ones to be reported. (C) 2012 Published by Elsevier Inc. on behalf of The Combustion Institute.
C1 [Ji, Chunsheng; Zhao, Runhua; Li, Bo; Egolfopoulos, Fokion N.] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA.
[Ji, Chunsheng] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Ji, CS (reprint author), Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
EM cji@sandia.gov
OI Egolfopoulos, Fokion/0000-0002-7115-5304
FU Air Force Office of Scientific Research [FA9550-10-1-0087,
FA9550-11-1-0217]
FX The work was performed under the support on the Air Force Office of
Scientific Research (Grants Nos. FA9550-10-1-0087 and FA9550-11-1-0217)
under the technical supervision of Dr. Chiping Li. The authors thank
Prof. R. P. Lindstedt and Dr. S.-W. Park of Imperial College London for
providing their simulation results, as well as Prof. H. Wang of the
University of Southern California for useful discussions regarding both
the experimental and modeling aspects of this study.
NR 41
TC 2
Z9 2
U1 5
U2 25
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 787
EP 794
DI 10.1016/j.proci.2012.07.047
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400076
ER
PT J
AU Zhang, HY
Hawkes, ER
Chen, JH
Kook, S
AF Zhang, Haoyang
Hawkes, Evatt R.
Chen, Jacqueline H.
Kook, Sanghoon
TI A numerical study of the autoignition of dimethyl ether with temperature
inhomogeneities
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Autoignition; Dimethyl ether; Direct numerical simulation; Homogeneous
charge compression ignition; Thermal stratification
ID IGNITION FRONT PROPAGATION; HYDROGEN-AIR MIXTURE; CONSTANT VOLUME;
SIMULATION; ENGINES
AB The autoignition of dimethyl ether (DME) with temperature inhomogeneities is investigated by one-dimensional numerical simulations with detailed chemistry at high pressure and a constant volume. The primary purpose of the study is to provide an understanding of the autoignition of DME in a simplified configuration that is relevant to homogeneous charge compression ignition (HCCI) engines. The ignition structure and the negative temperature coefficient (NTC) behaviour are characterised in a homogeneous domain and one-dimensional domains with thermal stratification, at different initial mean temperatures and length scales. The thermal stratification is shown to strongly affect the spatial structure and temporal progress of ignition. The importance of diffusion and conduction on the ignition progress is assessed. It is shown that the effects of molecular diffusion decay relative to those of chemical reaction as the length-scale increases. This is to be expected, however the present study shows that these characteristics also depend on the mean temperature due to NTC behaviour. For the range of conditions studied here, which encompass a range of stratification length scales expected in HCCI engines, the effects of molecular transport are found to be small compared with chemical reaction effects for mean temperatures within the NTC regime. This is in contrast to previous work with fuels with single-stage ignition behaviour where practically realisable temperature gradients can lead to molecular transport effects becoming important. In addition, thermal stratification is demonstrated to result in significant reductions of the pressure-rise rate (PRR), even for the present fuel with two-stage ignition and NTC behaviour. The reduction of PRR is however strongly dependent on the mean initial temperature. The stratification length-scale is also shown to have an important influence on the pressure oscillations, with large-amplitude oscillations possible for larger length scales typical of integral scales in HCCI engines. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Zhang, Haoyang; Hawkes, Evatt R.] Univ New S Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia.
[Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
[Hawkes, Evatt R.; Kook, Sanghoon] Univ New S Wales, Sch Mech & Mfg Engn, Sydney, NSW 2052, Australia.
RP Zhang, HY (reprint author), Univ New S Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia.
EM haoyang.zhang@unsw.edu.au
RI Kook, Sanghoon/C-5372-2009; Hawkes, Evatt/C-5307-2012
OI Kook, Sanghoon/0000-0002-7620-9789; Hawkes, Evatt/0000-0003-0539-7951
FU Australian Research Council [DP110104763, FT100100536]
FX This work was supported by the Australian Research Council under Grant
numbers DP110104763 and FT100100536. In addition, this research
benefited from the resources of the National Computational
Infrastructure, Australia.
NR 31
TC 14
Z9 15
U1 1
U2 29
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 803
EP 812
DI 10.1016/j.proci.2012.07.026
PN 1
PG 10
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400078
ER
PT J
AU Liu, N
Sarathy, SM
Westbrook, CK
Egolfopoulos, FN
AF Liu, Ning
Sarathy, S. Mani
Westbrook, Charles K.
Egolfopoulos, Fokion N.
TI Ignition of non-premixed counterflow flames of octane and decane isomers
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Flame ignition; Octane isomers; Decane isomers; Non-premixed flames;
Kinetic modeling
ID CONCENTRATION-TIME HISTORIES; SHOCK-TUBE MEASUREMENTS; HCCI ENGINE
COMBUSTION; ISOOCTANE IGNITION; RAPID COMPRESSION; CHEMICAL-KINETICS;
HEPTANE; FUELS; INTERMEDIATE; AUTOIGNITION
AB Ignition temperatures of non-premixed flames of octane and decane isomers were determined in the counterflow configuration at atmospheric pressure, a free-stream fuel/N-2 mixture temperature of 401 K, a local strain rate of 130 s(-1), and fuel mole fractions ranging from 1% to 6%. The experiments were modeled using detailed chemical kinetic mechanisms for all isomers that were combined with established H-2, CO, and n-alkane models, and close agreements were found for all flames considered. The results confirmed that increasing the degree of branching lowers the ignition propensity. On the other hand, increasing the straight chain length by two carbons was found to have no measurable effect on flame ignition for symmetric branched fuel structures. Detailed sensitivity analyses showed that flame ignition is sensitive primarily to the H-2/CO and C-1-C-3 hydrocarbon kinetics for low degrees of branching, and to fuel-related reactions for the more branched molecules. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Liu, Ning; Egolfopoulos, Fokion N.] Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA.
[Sarathy, S. Mani; Westbrook, Charles K.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
RP Liu, N (reprint author), Univ So Calif, Dept Aerosp & Mech Engn, Los Angeles, CA 90089 USA.
EM ningl@usc.edu
RI Sarathy, S. Mani/M-5639-2015;
OI Sarathy, S. Mani/0000-0002-3975-6206; Egolfopoulos,
Fokion/0000-0002-7115-5304
FU Air Force Office of Scientific Research [FA9550-10-1-0087,
FA9550-11-1-0217]; U.S. Department of Energy by Lawrence Livermore
National Laboratory [DE-AC52-07NA27344]; US Department of Energy; Office
of Vehicle Technologies; Office of Naval Research
FX The work was performed under the support on the Air Force Office of
Scientific Research (Grants Nos. FA9550-10-1-0087 and FA9550-11-1-0217)
under the technical supervision of Dr. Chiping Li, and under the
auspices of the U.S. Department of Energy by Lawrence Livermore National
Laboratory (Contract DE-AC52-07NA27344), with additional support from
the US Department of Energy, Office of Vehicle Technologies (program
manager Gurpreet Singh), and the Office of Naval Research (program
manager Sharon Beermann-Curtin).
NR 51
TC 12
Z9 13
U1 1
U2 21
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 903
EP 910
DI 10.1016/j.proci.2012.05.040
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400090
ER
PT J
AU Sarathy, SM
Niemann, U
Yeung, C
Gehmlich, R
Westbrook, CK
Plomer, M
Luo, ZY
Mehl, M
Pitz, WJ
Seshadri, K
Thomson, MJ
Lu, TF
AF Sarathy, S. Mani
Niemann, Ulrich
Yeung, Coleman
Gehmlich, Ryan
Westbrook, Charles K.
Plomer, Max
Luo, Zhaoyu
Mehl, Marco
Pitz, William J.
Seshadri, Kalyanasundaram
Thomson, Murray J.
Lu, Tianfeng
TI A counterflow diffusion flame study of branched octane isomers
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE 3-Methylheptane; 2,5-Dimethylhexane; Counterflow diffusion flame;
Ignition; Extinction
ID NON-PREMIXED FLOWS; RAPID COMPRESSION; HEPTANE; SURROGATES; EXTINCTION;
COMBUSTION; MECHANISM; IGNITION
AB Conventional petroleum, Fischer-Tropsch (FT), and other alternative hydrocarbon fuels typically contain a high concentration of lightly methylated iso-alkanes. However, until recently little work has been done on this important class of hydrocarbon components. In order to better understand the combustion characteristics of real fuels, this study presents new experimental data for 3-methylheptane and 2,5-dimethylhexane in counterflow diffusion flames. This new dataset includes flame ignition, extinction, and speciation profiles. The high temperature oxidation of these fuels has been modeled using an extended transport database and a high temperature skeletal chemical kinetic model. The skeletal model is generated from a detailed model reduced using the directed relation graph with expert knowledge (DRG-X) methodology. The proposed skeletal model contains sufficient chemical fidelity to accurately predict the experimental speciation data in flames. The predictions are compared to elucidate the effects of number and location of the methyl substitutions. The location is found to have little effect on ignition and extinction in these counterflow diffusion flames. However, increasing the number of methyl substitutions was found to inhibit ignition and promote extinction. Chemical kinetic modelling simulations were used to correlate a fuel's extinction propensity with its ability to populate the H radical concentration. Species composition measurements indicate that the location and number of methyl substitutions was found to particularly affect the amount and type of alkenes observed. Published by Elsevier Inc. on behalf of The Combustion Institute.
C1 [Sarathy, S. Mani; Westbrook, Charles K.; Mehl, Marco; Pitz, William J.] Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, Div Chem Sci, Livermore, CA USA.
[Niemann, Ulrich; Gehmlich, Ryan; Seshadri, Kalyanasundaram] Univ Calif San Diego, San Diego, CA 92103 USA.
[Yeung, Coleman; Thomson, Murray J.] Univ Toronto, Dept Mech & Ind Engn, Toronto, ON M5S 1A1, Canada.
[Plomer, Max; Luo, Zhaoyu; Lu, Tianfeng] Univ Connecticut, Storrs, CT USA.
RP Sarathy, SM (reprint author), 7000 E Ave,L-367, Livermore, CA 94658 USA.
EM sarathy1@llnl.gov
RI Lu, Tianfeng/D-7455-2014; Niemann, Ulrich/E-4737-2015; Sarathy, S.
Mani/M-5639-2015; Mehl, Marco/A-8506-2009;
OI Lu, Tianfeng/0000-0001-7536-1976; Niemann, Ulrich/0000-0001-9268-5040;
Sarathy, S. Mani/0000-0002-3975-6206; Mehl, Marco/0000-0002-2227-5035;
Gehmlich, Ryan/0000-0003-0903-2992
FU US. Department of Energy by Lawrence Livermore National Laboratory
[DE-AC52-07NA27344]; Office of Vehicle Technologies; Office of Naval
Research; US Army Research Office Grant [W911NF-09-1-0108]; NSERC of
Canada; National Science Foundation [0904771]
FX We express gratitude to Dr. Sang Hee Won for fruitful discussions. This
work was performed under the auspices of the US. Department of Energy by
Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344
and acknowledges the support of the Office of Vehicle Technologies
(program manager Gurpreet Singh) and the Office of Naval Research
(program manager Sharon Beermann-Curtin). The research at the University
of California at San Diego is supported by the US Army Research Office
Grant #W911NF-09-1-0108 (Program Manager Dr. Ralph A. Anthenien Jr.) The
co-authors S.M.S., C.Y., and M.J.T. acknowledge support from NSERC of
Canada. The work at University of Connecticut was supported by the
National Science Foundation under Grant 0904771.
NR 16
TC 16
Z9 16
U1 3
U2 22
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1015
EP 1023
DI 10.1016/j.proci.2012.05.106
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400103
ER
PT J
AU Skeen, SA
Yang, B
Michelsen, HA
Miller, JA
Violi, A
Hansen, N
AF Skeen, S. A.
Yang, B.
Michelsen, H. A.
Miller, J. A.
Violi, A.
Hansen, N.
TI Studies of laminar opposed-flow diffusion flames of acetylene at
low-pressures with photoionization mass spectrometry
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Non-premixed opposed-flow flames; Flame-sampling molecular-beam mass
spectrometry; Acetylene combustion chemistry; Low-pressure combustion
ID RESONANCE-STABILIZED RADICALS; CROSS-SECTIONS; COMBUSTION CHEMISTRY;
BENZENE FORMATION; ALIPHATIC FUELS; HYDROCARBONS; EXTINCTION; PROPANE
AB We have designed an opposed-flow flame system to investigate the chemical composition of non-premixed flames using in situ flame-sampling molecular-beam mass spectrometry with synchrotron-generated tunable vacuum-ultraviolet light as an ionization source. This paper provides details of the experimental apparatus, sampling method, and data-reduction procedures. To test the system, we have investigated the chemical composition of three low-pressure (30-50 Torr), non-premixed, opposed-flow acetylene(Ar)/O-2(Ar) flames. We measured quantitative mole-fraction profiles as a function of the distance from the fuel outlet for the major species and several intermediates, including the methyl and propargyl radicals. We determined the temperature profiles of these flames by normalizing a sampling-instrument function to thermocouple measurements near the fuel outlet. A comparison of the experimental temperature and major species profiles with modeling results indicates that flame perturbations caused by the sampling probe are minimal. The observed agreement between experimental and modeled results, apparent for most combustion species, is similar to corresponding studies of premixed flames. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Skeen, S. A.; Michelsen, H. A.; Hansen, N.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
[Yang, B.] Princeton Univ, Combust Energy Frontier Res Ctr, Princeton, NJ 08540 USA.
[Miller, J. A.] Argonne Natl Lab, Div Chem, Argonne, IL 60439 USA.
[Violi, A.] Univ Michigan, Dept Mech Engn, Ann Arbor, MI 48109 USA.
RP Hansen, N (reprint author), PO 969 MS 9055, Livermore, CA 94551 USA.
EM nhansen@sandia.gov
RI Hansen, Nils/G-3572-2012; Yang, Bin/A-7158-2008;
OI Yang, Bin/0000-0001-7333-0017; Skeen, Scott/0000-0002-4444-0759
FU U.S Department of Energy (DOE), Office of Basic Energy Sciences (BES)
under the Single Investigator Small Group Research (SISGR)
[DE-SC0002619]; National Nuclear Security Administration
[DE-AC04-94-AL85000]; ASC-HPCC [DE-AC02-2006CH11357, 59044]; Office of
Science, BES of the DOE [DE-AC02-05CH11231]
FX We gratefully acknowledge the expert technical assistance of Sarah
Ferrell and Paul Fugazzi. This work was supported by the U.S Department
of Energy (DOE), Office of Basic Energy Sciences (BES) under the Single
Investigator Small Group Research (SISGR, Grant No. DE-SC0002619) and
under separate grants to Sandia and Argonne from the Division of
Chemical Sciences, Geosciences, and Biosciences. Sandia is a
multi-program laboratory operated by Sandia Corporation, a Lockheed
Martin Company, for the National Nuclear Security Administration under
contract DE-AC04-94-AL85000. The work at Argonne was supported under
contract no. DE-AC02-2006CH11357 as part of the ASC-HPCC (ANL FWP #
59044). The measurements were performed at the Advanced Light Source
(ALS) of the Lawrence Berkeley National Laboratory. The ALS is supported
by the Director, Office of Science, BES of the DOE under Contract no.
DE-AC02-05CH11231.
NR 43
TC 5
Z9 8
U1 3
U2 53
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1067
EP 1075
DI 10.1016/j.proci.2012.06.075
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400108
ER
PT J
AU Chakraborty, N
Kolla, H
Sankaran, R
Hawkes, ER
Chen, JH
Swaminathan, N
AF Chakraborty, N.
Kolla, H.
Sankaran, R.
Hawkes, E. R.
Chen, J. H.
Swaminathan, N.
TI Determination of three-dimensional quantities related to scalar
dissipation rate and its transport from two-dimensional measurements:
Direct Numerical Simulation based validation
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Scalar dissipation rate (SDR); Two-dimensional experimental
measurements; Direct Numerical Simulation; Isotropy; Reynolds-Averaged
Navier-Stokes (RANS) simulation
ID TURBULENT PREMIXED FLAMES; SURFACE-DENSITY; LEWIS NUMBER; STRAIN-RATE;
COMBUSTION; EQUATION; CURVATURE; EVOLUTION; GRADIENT; MODEL
AB Three-dimensional compressible Direct Numerical Simulation (DNS) data of freely propagating statistically planar and statistically stationary slot-jet turbulent premixed flames has been used to assess the accuracy of the isotropy-derived correction factors, which relate the two-dimensional projections of the different terms of the Favre-averaged scalar dissipation rate transport equation with their corresponding actual three-dimensional counterparts. The accuracy of these correction factors is assessed using both simplified and detailed chemistry-based DNS data, for a range of values of Karlovitz number Ka, heat release parameter tau, and turbulent Reynolds number Re-t. It is shown that the isotropic distribution of the probability density function (pdf) of the angle, phi, between the normal vectors of the measurement plane and of the flame surface provides a simple algebraic relation between the scalar dissipation rates evaluated in two and three dimensions (i.e. (N) over tilde (c) and (N) over tilde (2D)(c)), independent of the considered values of Ka, tau and Re-t. The isotropic relations between two-dimensional and three-dimensional counterparts of the curvature and propagation terms in the transport equation of (N) over tilde (c) are also found to work well for all the values of Ka, tau and Re-t considered here. However, the relation between the value obtained from two-dimensional projection and the true three-dimensional value for the strain rate term in the (N) over tilde (c) transport equation works well only for large values of Re-t and the reasons for this behaviour are explained in detail. It is found that the threshold value of Ret above which the assumption of isotropy yields an accurate relation between two-dimensional projection and three-dimensional values for the strain rate term of the dissipation rate transport equation depends on the regime of the prevailing combustion process. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Chakraborty, N.] Newcastle Univ, Sch Mech & Syst Engn, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England.
[Kolla, H.; Chen, J. H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
[Sankaran, R.] Oak Ridge Natl Lab, Natl Ctr Computat Sci, Oak Ridge, TN 37831 USA.
[Hawkes, E. R.] Univ New S Wales, Sch Photovolta & Renewable Energy Engn, Sydney, NSW 2052, Australia.
[Hawkes, E. R.] Univ New S Wales, Sch Mech & Mfg Engn, Sydney, NSW 2052, Australia.
[Swaminathan, N.] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England.
RP Kolla, H (reprint author), Sandia Natl Labs, Combust Res Facil, MS 9051,POB 969, Livermore, CA 94551 USA.
EM nilanjan.chakraborty@ncl.ac.uk; hnkolla@sandia.gov; sankaranr@ornl.gov;
evatt.hawkes.unsw@gmail.com; jhchen@sandia.gov; ns341@eng.cam.ac.uk
RI Swaminathan, N/A-7468-2008; Kolla, Hemanth/L-2142-2013; Sankaran,
Ramanan/D-9254-2015; Hawkes, Evatt/C-5307-2012;
OI Swaminathan, N/0000-0003-3338-0698; Kolla, Hemanth/0000-0003-4969-5870;
Sankaran, Ramanan/0000-0002-5352-9915; Hawkes,
Evatt/0000-0003-0539-7951; Chakraborty, Nilanjan/0000-0003-1690-2036
FU ESPRC; Division of Chemical Sciences, Geosciences and Biosciences, the
Office of Basic Energy Sciences, the U. S. Department of Energy (DOE);
Office of Science of the DOE [DE-AC05-00OR22725]; Australian Research
Council
FX NC and NS acknowledge the support of ESPRC. The work at Sandia National
Laboratories was supported by the Division of Chemical Sciences,
Geosciences and Biosciences, the Office of Basic Energy Sciences, the U.
S. Department of Energy (DOE). This research used resources of the
National Center for Computational Sciences at Oak Ridge National
Laboratory (NCCS/ORNL) which is supported by the Office of Science of
the DOE under contract No. DE-AC05-00OR22725. ERH acknowledges the
support of the Australian Research Council.
NR 37
TC 12
Z9 12
U1 1
U2 23
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
EI 1873-2704
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1151
EP 1162
DI 10.1016/j.proci.2012.06.040
PN 1
PG 12
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400118
ER
PT J
AU Bell, JB
Day, MS
Lijewski, MJ
AF Bell, J. B.
Day, M. S.
Lijewski, M. J.
TI Simulation of nitrogen emissions in a premixed hydrogen flame stabilized
on a low swirl burner
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Turbulent premixed combustion; Low Mach number flow; Adaptive mesh
refinement; Emissions
ID NUMERICAL-SIMULATION; TURBULENT FLAMES; METHANE; COMBUSTION; CHEMISTRY;
MIXTURES; INJECTOR
AB There is considerable interest in developing fuel-flexible, low emissions turbines for power generation. One approach is based on burning a variety of lean premixed fuels with relatively low flame temperatures. Such flames can be stabilized in a low swirl burner configuration, for example, using a variety of fuels such as pure hydrogen and hydrogen-seeded hydrocarbon mixtures. However, many hydrogen-rich fuels are thermodiffusively unstable and burn in cellular flame structures, which can have a significant impact on the local nitrogen chemistry. These cellular burning patterns are characterized by a local enhancement of fuel concentration and a corresponding increase in local flame temperature just downstream. In turn, these regions become sites for enhanced thermal NOx production. The structure of these cells, and their impact on the net emissions of a flame is influenced by the global flame stabilization mechanisms and by local turbulence properties. Here we investigate the role of thermodiffusive instabilities on NOx emissions in the context of a laboratory-scale low swirl burner fueled with a lean hydrogen-air mixture at atmospheric pressure. The simulations show how the cellular burning structures characteristic of lean premixed hydrogen combustion lead to local and global enhancements in the NOx emissions. We quantify the chemical pathways that lead to the formation of NO and N2O, and how they are enhanced within local regions of intense burning. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Bell, J. B.; Day, M. S.; Lijewski, M. J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Bell, JB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mail Stop 50A-1148,1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM JBBell@lbl.gov
FU DOE Office of Advanced Scientific Computing Research under the U.S.
Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the DOE Applied Mathematics Research Program
of the DOE Office of Advanced Scientific Computing Research under the
U.S. Department of Energy Contract No. DE-AC02-05CH11231. The authors
thank Peter Glarborg for providing them with the emissions chemistry
used in this work.
NR 22
TC 7
Z9 7
U1 0
U2 21
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1173
EP 1182
DI 10.1016/j.proci.2012.07.046
PN 1
PG 10
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400120
ER
PT J
AU Yang, Y
Wang, HF
Pope, SB
Chen, JH
AF Yang, Yue
Wang, Haifeng
Pope, Stephen B.
Chen, Jacqueline H.
TI Large-eddy simulation/probability density function modeling of a
non-premixed CO/H-2 temporally evolving jet flame
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Large-eddy simulation; Probability density function methods; Turbulent
non-premixed jet flame; Multi-scalar mixing
ID DIRECT NUMERICAL SIMULATIONS; TURBULENT REACTING FLOWS; SCALAR
DISSIPATION; MIXING MODELS; COMBUSTION; FORMULATION; CHEMISTRY;
DIFFUSION; SCHEME
AB We report a large-eddy simulation (LES)/probability density function (PDF) study of a non-premixed CO/H-2 temporally-evolving turbulent planar jet flame, which has previously been studied using direct numerical simulations (DNS) with a skeletal chemical mechanism. The flame exhibits strong turbulence-chemistry interactions resulting in local extinction followed by re-ignition. In this study, the filtered velocity field in LES and the PDF transport equations with the interaction-by-exchange with the mean (IEM) mixing model (with molecular transport) are solved by the highly-scalable NGA/HPDF codes with second-order accuracy in space and time. The performance of the hybrid LES/PDF methodology is assessed through detailed a posteriori comparisons with DNS of the same flame. The comparison shows overall good agreement of the temporal evolution of the temperature and mass fractions of major chemical species, as well as the prediction of local extinction and re-ignition. The modeling of multi-scalar mixing is analyzed using the DNS and LES/PDF results. The DNS results exhibit an attracting manifold of the streamlines of the diffusion velocity in composition space, and the LES/PDF results show qualitative agreement on the manifold and joint PDFs of compositions. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Yang, Yue; Wang, Haifeng; Pope, Stephen B.] Cornell Univ, Sibley Sch Mech & Aerosp Engn, Ithaca, NY 14853 USA.
[Yang, Yue; Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 96551 USA.
RP Yang, Y (reprint author), Cornell Univ, Sibley Sch Mech & Aerosp Engn, 138 Upson Hall, Ithaca, NY 14853 USA.
EM yy463@cornell.edu
RI Yang, Yue/C-7873-2009; Wang, Haifeng/H-9529-2013
OI Wang, Haifeng/0000-0003-0285-8783
FU US Department of Energy (DOE), Office of Science, Office of Basic Energy
Sciences [DE-SC0001198]; Office of Science of the US DOE
[DE-AC05-00OR22725]
FX The authors are grateful to O. Desjardins for the help of the NGA code,
E.R. Hawkes and H. Kolla for the support on the post-processing of the
DNS data, and P.P. Popov for the help of the two-way coupling algorithm.
This research is supported by the Combustion Energy Frontier Research
Center, an Energy Frontier Research Center funded by the US Department
of Energy (DOE), Office of Science, Office of Basic Energy Sciences
under Award No. DE-SC0001198. Computer allocations were awarded by DOE's
Innovative and Novel Computational Impact on Theory and Experiments
(INCITE) Program. This research used resources of the National Center
for Computational Sciences at Oak Ridge National Laboratory (NCCS/ORNL)
which is supported by the Office of Science of the US DOE under Contract
No. DE-AC05-00OR22725.
NR 35
TC 22
Z9 23
U1 5
U2 30
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
EI 1873-2704
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1241
EP 1249
DI 10.1016/j.proci.2012.08.015
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400127
ER
PT J
AU Kaul, CM
Raman, V
Knudsen, E
Richardson, ES
Chen, JH
AF Kaul, Colleen M.
Raman, Venkat
Knudsen, Edward
Richardson, Edward S.
Chen, Jacqueline H.
TI Large eddy simulation of a lifted ethylene flame using a dynamic
nonequilibrium model for subfilter scalar variance and dissipation rate
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Large eddy simulation; Subfilter modeling; Dynamic modeling; Lifted
flame
ID CONDITIONAL MOMENT CLOSURE; TURBULENT REACTING FLOWS; HIGHLY-HEATED
COFLOW; DENSITY-FUNCTION; DIFFERENTIAL DIFFUSION; JET FLAME; COMBUSTION;
FORMULATION; VELOCITY; SCHEME
AB Accurate prediction of nonpremixed turbulent combustion using large eddy simulation (LES) requires detailed modeling of the mixing between fuel and oxidizer at scales finer than the LES filter resolution. In conserved scalar combustion models, the small scale mixing process is quantified by two parameters, the subfilter scalar variance and the subfilter scalar dissipation rate. The most commonly used models for these quantities assume a local equilibrium exists between production and dissipation of variance. Such an assumption has limited validity in realistic, technically relevant flow configurations. However, nonequilibrium models for variance and dissipation rate typically contain a model coefficient whose optimal value is unknown a priori for a given simulation. Furthermore, conventional dynamic procedures are not useful for estimating the value of this coefficient. In this work, an alternative dynamic procedure based on the transport equation for subfilter scalar variance is presented. This dynamic nonequilibrium modeling approach is used for simulation of a turbulent lifted ethylene flame, previously studied using DNS by Yoo et al. (2011). The predictions of the new model are compared to those of a static nonequilibrium modeling approach using an assumed model coefficient, as well as those of the equilibrium modeling approach. The equilibrium models are found to systematically underpredict both subfilter scalar variance and dissipation rate. Use of the dynamic procedure is shown to increase the accuracy of the nonequilibrium modeling approach. However, numerical errors that arise as a consequence of grid-based implicit filtering appear to degrade the accuracy of all three modeling options. Thus, while these results confirm the usefulness of the new dynamic model, they also show that the quality of subfilter model predictions depends on several factors extrinsic to the formulation of the subfilter model itself. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Kaul, Colleen M.; Raman, Venkat] Univ Texas Austin, Dept Aerosp Engn & Engn Mech, Austin, TX 78712 USA.
[Kaul, Colleen M.] Stanford Univ, Ctr Turbulence Res, Stanford, CA 94305 USA.
[Knudsen, Edward] Stanford Univ, Dept Mech Engn, Stanford, CA 94305 USA.
[Richardson, Edward S.] Univ Southampton, Fac Engn & Environm, Southampton, Hants, England.
[Chen, Jacqueline H.] Sandia Natl Labs, Combust Res Facil, Livermore, CA USA.
RP Kaul, CM (reprint author), Stanford Univ, Ctr Turbulence Res, Bldg 500, Stanford, CA 94305 USA.
EM cmkaul@stanford.edu
RI Raman, Venkat/F-5744-2011
FU NASA [NNX07AB92A, NNX08AB41A]; US Department of Energy, the Division of
Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy
Sciences; Office of Advanced Scientific Computing Research
FX Support from NASA through grants NNX07AB92A and NNX08AB41A and resources
provided by the High Performance Computing Center at Stanford University
are gratefully acknowledged.; The work at Sandia National Laboratories
(SNL) was supported by the US Department of Energy, the Division of
Chemical Sciences, Geosciences, and Biosciences, Office of Basic Energy
Sciences, and Office of Advanced Scientific Computing Research.
NR 34
TC 11
Z9 11
U1 2
U2 37
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1289
EP 1297
DI 10.1016/j.proci.2012.06.079
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400132
ER
PT J
AU Dunn, MJ
Barlow, RS
AF Dunn, Matthew J.
Barlow, Robert S.
TI Effects of preferential transport and strain in bluff body stabilized
lean and rich premixed CH4/air flames
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Turbulent premixed flames; Bluff-body flames; Differential diffusion;
Preferential transport; Multiscalar diagnostics
ID METHANE-AIR FLAMES; TURBULENT COMBUSTION; RAMAN/RAYLEIGH SCATTERING;
STRATIFIED FLAMES; LEWIS NUMBER; TEMPERATURES; DIFFUSION; LAMINAR
AB The effects of preferential transport and strain on the scalar structure of turbulent premixed bluff body stabilized flames are examined using Raman-Rayleigh-LIF diagnostics. Bulk flowrate and equivalence ratio are varied parametrically. Comparisons with laminar flame calculations are used both to validate the quality of the experimental measurements and to facilitate interpretation of the measured response of the bluff body flames to changes in equivalence ratio and flow conditions. Strong effects of preferential species transport on the internal flame structure and the product composition of the recirculation zone are observed in lean, stoichiometric, and rich flames. Contrary to the standard view of differential diffusion effects in turbulent flow becoming negligible at sufficiently high Reynolds number, the preferential diffusion effects in the premixed bluff body flames reported here initially increase with the Reynolds number then saturate and persist at higher Reynolds numbers. Measurements in a rich bluff body flame are suggestive of high strain, but instantaneous profiles in the turbulent flame for this shear-flow geometry are thicker than calculated for an unstrained laminar flame. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Dunn, Matthew J.; Barlow, Robert S.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA.
RP Dunn, MJ (reprint author), Univ Sydney, AMME, Blg J07, Sydney, NSW 2006, Australia.
EM matthewdunn2009@gmail.com
RI Barlow, Robert/C-2364-2013
FU Division of Chemical Sciences, Geosciences and Biosciences, Office of
Basic Energy Sciences, US Department of Energy; United States Department
of Energy [DE-AC04-94-AL85000]
FX Work was supported by the Division of Chemical Sciences, Geosciences and
Biosciences, Office of Basic Energy Sciences, US Department of Energy.
Sandia National Laboratories is a multiprogram laboratory operated by
Sandia Corporation, a Lockheed Martin Company, for the United States
Department of Energy under contract DE-AC04-94-AL85000. Contributions by
Bob Harmon in support of these experiments are gratefully acknowledged.
NR 23
TC 14
Z9 15
U1 0
U2 12
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1411
EP 1419
DI 10.1016/j.proci.2012.06.070
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400145
ER
PT J
AU Dahms, RN
Manin, J
Pickett, LM
Oefelein, JC
AF Dahms, Rainer N.
Manin, Julien
Pickett, Lyle M.
Oefelein, Joseph C.
TI Understanding high-pressure gas-liquid interface phenomena in Diesel
engines
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Direct injection; Diesel engine; Supercritical flow; Real fluid model
ID LINEAR GRADIENT THEORY; LARGE-EDDY SIMULATION; BINARY-MIXTURES;
SURFACE-TENSION; SUPERCRITICAL ENVIRONMENTS; CORRESPONDING STATES;
TRANSPORT-PROPERTIES; CRYOGENIC FLAMES; MIXING LAYERS; PURE FLUIDS
AB Injection of liquid fuel (or oxidizer in the case of liquid rockets) in systems where the working fluid exceeds the thermodynamic critical condition of the liquid phase is not well understood. Under some conditions when operating pressures exceed the liquid phase critical pressure, surface tension forces become diminished so that the classical low-pressure gas-liquid interface is replaced by a diffusion dominated mixing layer. These two extremes have been well recognized in the liquid rocket community for years. In other systems, however, the significance of surface tension forces is not clear. Here we focus on this topic in the context of Diesel engine fuel injection processes. We derive a coupled model to obtain a theoretical analysis that quantifies under what conditions the interfacial dynamics transition between the classical non-continuum "jump" conditions associated with two phase flows and a continuous gas-liquid interfacial diffusion layer. We present high-speed imaging from the Sandia non-reacting n-dodecane experiment that provides corroborating evidence that continuous gas-liquid interfacial mixing dynamics occur at high-pressure Diesel engine conditions. At constant chamber density and supercritical fuel pressures, liquid structures affected by surface tension such as ligaments and drops develop at low ambient temperatures. But at engine-relevant high-temperature conditions, a different, more diffusive mixture preparation process without measurable fuel drops is found. These two conditions are studied using our model. It applies a real-fluid model that accounts for the relevant thermodynamic non-ideal multicomponent mixture states in the system and combines this with Linear Gradient Theory, which facilitates the calculation of the detailed vapor-liquid interfacial structure. At high ambient temperature, our model shows interfaces with substantially increased thicknesses in comparison to the low temperature condition. Our analysis reveals that gas-liquid interfacial diffusion layers develop, contrary to conventional wisdom, not necessarily because of vanishing surface tension forces, but because of the combination of a reduction in mean free molecular path and broadening interfaces, which then enter the continuum length scale regime. Then, instead of inter-molecular forces, transport processes dominate. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Dahms, Rainer N.; Manin, Julien; Pickett, Lyle M.; Oefelein, Joseph C.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94550 USA.
RP Dahms, RN (reprint author), Sandia Natl Labs, Combust Res Facil, 7011 E Ave,MS9051, Livermore, CA 94550 USA.
EM Rndahms@sandia.gov
FU US Department of Energy, Office of Energy Efficiency and Renewable
Energy, Vehicle Technologies Program; United States Department of
Energy's National Nuclear Security Administration [DE-AC-94AL85000]
FX Support provided by the US Department of Energy, Office of Energy
Efficiency and Renewable Energy, Vehicle Technologies Program, is
gratefully acknowledged. This research was performed at the Combustion
Research Facility, Sandia National Laboratories, Livermore, CA. Sandia
is a multiprogramming laboratory operated by the Sandia Corporation, a
Lockheed Martin Company, for the United States Department of Energy's
National Nuclear Security Administration under contract DE-AC-94AL85000.
NR 40
TC 33
Z9 34
U1 7
U2 58
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
EI 1873-2704
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1667
EP 1675
DI 10.1016/j.proci.2012.06.169
PN 1
PG 9
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400175
ER
PT J
AU Edwards, DE
You, XQ
Zubarev, DY
Lester, WA
Frenklach, M
AF Edwards, David E.
You, Xiaoqing
Zubarev, Dmitry Yu.
Lester, William A., Jr.
Frenklach, Michael
TI Thermal decomposition of graphene armchair oxyradicals
SO PROCEEDINGS OF THE COMBUSTION INSTITUTE
LA English
DT Article
DE Soot; Graphene; PAH; Oxidation; Reaction mechanisms
ID SOOT FORMATION; EDGE GROWTH; AROMATIC-HYDROCARBONS; LAYER GROWTH;
FLAMES; SIMULATIONS; CHEMISTRY; MECHANISM; MIGRATION; OXIDATION
AB Energetics and kinetics of the thermal decomposition of oxyradicals with oxygen bonded to a graphene armchair edge were investigated. Phenanthrene, benzoperylene, and an 11-ring polycyclic aromatic hydrocarbon (PAH) were selected as substrates to model the armchair edge, with a total of five different oxyradicals studied. The elementary steps of the reaction pathways were analyzed using density functional theory. Rate coefficients over the ranges of 1500-2500 K and 0.01-10 atm were obtained by solving the master equations. The computed rate coefficients were found to be temperature, pressure, and substrate-size dependent. The results revealed that the decomposition rate of an oxyradical with oxygen positioned on the outside of a corner armchair edge is faster than the rate with oxygen positioned to the inside of the edge. The trends in the computed oxyradical decomposition rates could be rationalized by the structural characteristics of the substrates. The decomposition rates computed for the armchair edge oxyradicals are shown to be similar to those previously obtained for corner zigzag edge oxyradicals. This implies that given an arbitrary shaped PAH, oxidation should preferentially occur at armchair and corner-zigzag sites, leaving resistant to oxidation inner zigzag sites essentially intact. Considering that growth of both armchair and zigzag edges proceeds at effectively the same rate, we expect to find proliferation of zigzag-edge surfaces on soot particles formed in flame environments. (C) 2012 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
C1 [Edwards, David E.; You, Xiaoqing; Frenklach, Michael] Univ Calif Berkeley, Dept Mech Engn, Berkeley, CA 94720 USA.
[Edwards, David E.; Frenklach, Michael] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
[Zubarev, Dmitry Yu.; Lester, William A., Jr.] Univ Calif Berkeley, Dept Chem, Kenneth S Pitzer Ctr Theoret Chem, Berkeley, CA 94720 USA.
[Lester, William A., Jr.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Edwards, DE (reprint author), Univ Calif Berkeley, Dept Mech Engn, 244 Hesse Hall, Berkeley, CA 94720 USA.
EM david.edwards@berkeley.edu
RI You, Xiaoqing/B-1240-2015
FU US Army Corps of Engineers, Humphreys Engineering Center Support
Activity [W912HQ-07-C-0044]; National Science Foundation [NSF
CHE-0809969]; Office of Energy Research, Office of Basic Energy
Sciences, Chemical Sciences, Geosciences and Biosciences Division of the
US Department of Energy [DE-AC03-76F00098]; Office of Science of the US
Department of Energy [DE-AC02-05CH11231]
FX XY and MF were supported by the US Army Corps of Engineers, Humphreys
Engineering Center Support Activity, under Contract No.
W912HQ-07-C-0044. DYZ was supported by the National Science Foundation
under grant NSF CHE-0809969. DEE, WAL, and MF were supported by the
Director, Office of Energy Research, Office of Basic Energy Sciences,
Chemical Sciences, Geosciences and Biosciences Division of the US
Department of Energy, under Contract No. DE-AC03-76F00098. This research
used computational resources of the National Energy Research Scientific
Computing Center, which is supported by the Office of Science of the US
Department of Energy under Contract No. DE-AC02-05CH11231. The authors
are indebted to Professors David Golden and John Barker for their help
with the use of the MultiWell code.
NR 37
TC 8
Z9 8
U1 0
U2 27
PU ELSEVIER SCIENCE INC
PI NEW YORK
PA 360 PARK AVE SOUTH, NEW YORK, NY 10010-1710 USA
SN 1540-7489
EI 1873-2704
J9 P COMBUST INST
JI Proc. Combust. Inst.
PY 2013
VL 34
BP 1759
EP 1766
DI 10.1016/j.proci.2012.05.031
PN 1
PG 8
WC Thermodynamics; Energy & Fuels; Engineering, Chemical; Engineering,
Mechanical
SC Thermodynamics; Energy & Fuels; Engineering
GA 065CN
UT WOS:000313125400183
ER
PT J
AU Leigh, J
Johnson, A
Renambot, L
Peterka, T
Jeong, B
Sandin, DJ
Talandis, J
Jagodic, R
Nam, S
Hur, H
Sun, YW
AF Leigh, Jason
Johnson, Andrew
Renambot, Luc
Peterka, Tom
Jeong, Byungil
Sandin, Daniel J.
Talandis, Jonas
Jagodic, Ratko
Nam, Sungwon
Hur, Hyejung
Sun, Yiwen
TI Scalable Resolution Display Walls
SO PROCEEDINGS OF THE IEEE
LA English
DT Article
DE Computer graphics; stereo vision; virtual reality; visualization
ID COLLABORATIVE VISUALIZATION
AB This article will describe the progress since 2000 on research and development in 2-D and 3-D scalable resolution display walls that are built from tiling individual lower resolution flat panel displays. The article will describe approaches and trends in display hardware construction, middleware architecture, and user-interaction design. The article will also highlight examples of use cases and the benefits the technology has brought to their respective disciplines.
C1 [Leigh, Jason; Johnson, Andrew; Renambot, Luc; Sandin, Daniel J.; Talandis, Jonas; Jagodic, Ratko; Nam, Sungwon; Hur, Hyejung; Sun, Yiwen] Univ Illinois, Elect Visualizat Lab, Chicago, IL 60607 USA.
[Peterka, Tom] Argonne Natl Lab, Argonne, IL 60439 USA.
[Jeong, Byungil] Texas Adv Comp Ctr, Austin, TX 78758 USA.
RP Leigh, J (reprint author), Univ Illinois, Elect Visualizat Lab, Chicago, IL 60607 USA.
EM spiff@uic.edu
FU National Science Foundation [CNS-0935919, 0959053]; King Abdullah
University of Science and Technology (KAUST) [US-2008-107/SA-C0064];
U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences [DE-AC02-06CH11357]
FX This work was supported in part by the National Science Foundation under
Awards CNS-0935919 and 0959053, and by the King Abdullah University of
Science and Technology (KAUST) under Award US-2008-107/SA-C0064. Work at
the Center for Nanoscale Materials was supported by the U.S. Department
of Energy, Office of Science, Office of Basic Energy Sciences, under
Contract DE-AC02-06CH11357.
NR 38
TC 11
Z9 11
U1 0
U2 8
PU IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC
PI PISCATAWAY
PA 445 HOES LANE, PISCATAWAY, NJ 08855-4141 USA
SN 0018-9219
EI 1558-2256
J9 P IEEE
JI Proc. IEEE
PD JAN
PY 2013
VL 101
IS 1
SI SI
BP 115
EP 129
DI 10.1109/JPROC.2012.2191609
PG 15
WC Engineering, Electrical & Electronic
SC Engineering
GA 063MI
UT WOS:000313002800011
ER
PT J
AU Hay, BP
Chagnes, A
Cote, G
AF Hay, Benjamin P.
Chagnes, Alexandre
Cote, Gerard
TI On the Metal Ion Selectivity of Oxoacid Extractants
SO SOLVENT EXTRACTION AND ION EXCHANGE
LA English
DT Article
DE Liquid-liquid extraction; cation exchange; ligand basicity; metal ion
acidity; LFER
ID PREDICTING STABILITY-CONSTANTS; COMPLEXATION; HYDROLYSIS; ACIDS
AB Relationships between metal chelate stability, ligand basicity, and metal ion acidity are reviewed and the general applicability is illustrated by linear correlations between aqueous stability constants and ligand pKa values for 35 metals with 26 ligands. The results confirm that most individual ligands of this type exhibit a stability ordering that correlates with the Lewis acidity of the metal ion. It is concluded that the general metal ion selectivity exhibited by liquid-liquid oxoacid extractants such as carboxylic acids, beta-diketones, and organophosphorus acids reflects the intrinsic affinity of the metal ion for the negative oxygen donor ligand.
C1 [Hay, Benjamin P.] Oak Ridge Natl Lab, Div Chem Sci, Chem Separat Grp, Oak Ridge, TN 37831 USA.
[Chagnes, Alexandre; Cote, Gerard] Chim ParisTech, LECIME, Paris, France.
[Chagnes, Alexandre; Cote, Gerard] CNRS, Paris, France.
RP Hay, BP (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Chem Separat Grp, Oak Ridge, TN 37831 USA.
EM haybp@ornl.gov
RI CHAGNES, Alexandre/A-7441-2011
OI CHAGNES, Alexandre/0000-0002-4345-6812
FU Division of Chemical Sciences, Geosciences, and Biosciences, Office of
Basic Energy Sciences, U.S. DOE at Oak Ridge National Laboratory
FX BPH was supported by the Division of Chemical Sciences, Geosciences, and
Biosciences, Office of Basic Energy Sciences, U.S. DOE at Oak Ridge
National Laboratory.
NR 20
TC 3
Z9 3
U1 2
U2 18
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0736-6299
J9 SOLVENT EXTR ION EXC
JI Solvent Extr. Ion Exch.
PD JAN 1
PY 2013
VL 31
IS 1
BP 95
EP 105
DI 10.1080/07366299.2012.709452
PG 11
WC Chemistry, Multidisciplinary
SC Chemistry
GA 052GW
UT WOS:000312186700006
ER
PT J
AU Harp, DR
Vesselinov, VV
AF Harp, Dylan R.
Vesselinov, Velimir V.
TI Contaminant remediation decision analysis using information gap theory
SO STOCHASTIC ENVIRONMENTAL RESEARCH AND RISK ASSESSMENT
LA English
DT Article
DE Hydrogeology; Decision analysis; Information gap theory; Transport
ID RADIOACTIVE-WASTES; UNCERTAINTY; MANAGEMENT; MODELS; PERSPECTIVE;
TRANSPORT; CRITERIA
AB Decision making under severe lack of information is a ubiquitous situation in nearly every applied field of engineering, policy, and science. A severe lack of information precludes our ability to determine a frequency of occurrence of events or conditions that impact the decision; therefore, decision uncertainties due to a severe lack of information cannot be characterized probabilistically. To circumvent this problem, information gap (info-gap) theory has been developed to explicitly recognize and quantify the implications of a severe lack of information in decision making. This paper presents a decision analysis based on info-gap theory developed for a contaminant remediation scenario. The analysis provides decision support in determining the fraction of contaminant mass to remove from the environment. An info-gap uncertainty model is developed to characterize uncertainty due to a lack of information concerning the contaminant flux. The info-gap uncertainty model groups nested, convex sets of functions defining contaminant flux over time based on their level of deviation from a nominal contaminant flux. The nominal contaminant flux defines a best estimate of contaminant flux over time based on existing, though incomplete, information. A robustness function is derived to quantify the maximum level of deviation from nominal that still ensures compliance for alternative decisions. An opportuneness function is derived to characterize the possibility of meeting a desired contaminant concentration level. The decision analysis evaluates how the robustness and opportuneness change as a function of time since remediation and as a function of the fraction of contaminant mass removed.
C1 [Harp, Dylan R.; Vesselinov, Velimir V.] Los Alamos Natl Lab, Los Alamos, NM USA.
RP Harp, DR (reprint author), Los Alamos Natl Lab, TA-3,Bldg 261,Room F200E, Los Alamos, NM USA.
EM dharp@lanl.gov; vvv@lanl.gov
RI Vesselinov, Velimir/P-4724-2016;
OI Vesselinov, Velimir/0000-0002-6222-0530; Harp, Dylan/0000-0001-9777-8000
FU Environmental Programs Directorate of the Los Alamos National Laboratory
FX This research was funded by the Environmental Programs Directorate of
the Los Alamos National Laboratory. The authors extend their gratitude
to Phoolendra K. Mishra, Greg M. Chavez, James R. Langenbrunner, Yakov
Ben-Haim, Andy Wolfsberg, and Kay Birdsell for constructive discussions
during the development of this paper.
NR 30
TC 8
Z9 8
U1 0
U2 3
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1436-3240
J9 STOCH ENV RES RISK A
JI Stoch. Environ. Res. Risk Assess.
PD JAN
PY 2013
VL 27
IS 1
BP 159
EP 168
DI 10.1007/s00477-012-0573-1
PG 10
WC Engineering, Environmental; Engineering, Civil; Environmental Sciences;
Statistics & Probability; Water Resources
SC Engineering; Environmental Sciences & Ecology; Mathematics; Water
Resources
GA 059UH
UT WOS:000312730500012
ER
PT J
AU Iacovella, CR
Varga, G
Sallai, J
Mukherjee, S
Ledeczi, A
Cummings, PT
AF Iacovella, Christopher R.
Varga, Gergely
Sallai, Janos
Mukherjee, Siladitya
Ledeczi, Akos
Cummings, Peter T.
TI A model-integrated computing approach to nanomaterials simulation
SO THEORETICAL CHEMISTRY ACCOUNTS
LA English
DT Article
DE Model integrated computing; Nanoparticles; Polymers; Phase equilibria
ID POLYHEDRAL OLIGOMERIC SILSESQUIOXANES; MOLECULAR-DYNAMICS SIMULATIONS;
GOLD NANOPARTICLES; AGGREGATION BEHAVIOR; CRYSTALLIZATION;
HYBRIDIZATION; AMPHIPHILES; NANOSPHERES; PREDICTIONS; ALGORITHMS
AB The functionalization of nanoparticles with polymers to form "tethered nanoparticles'' (TNPs) is a promising approach to control the structure and properties of nanomaterials. However, the vast landscape of possible building blocks makes predicting the final behavior of tethered nanoparticles a priori a challenging task. Concepts from the computer science field of modeling integrated computing may provide an efficient means to optimize this complex design problem. Here, we investigate the use of model integrated computing for the simulation of tethered nanoparticles. We outline our development of a "meta-programming'' tool that enables the creation of a domain specific modeling language for tethered nanoparticle simulation and also provides tools for the creation and synthesis of simulation workflows. To test these tools and provide insight into their behavior, we report calculations of the vapor-liquid equilibrium of tethered nanoparticles as a function of grafting density and grafting length.
C1 [Iacovella, Christopher R.; Mukherjee, Siladitya; Cummings, Peter T.] Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37212 USA.
[Varga, Gergely; Sallai, Janos; Ledeczi, Akos] Vanderbilt Univ, Inst Software Integrated Syst, Nashville, TN USA.
[Ledeczi, Akos] Vanderbilt Univ, Dept Elect Engn & Comp Sci, Nashville, TN USA.
[Cummings, Peter T.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA.
RP Iacovella, CR (reprint author), Vanderbilt Univ, Dept Chem & Biomol Engn, Nashville, TN 37212 USA.
EM christopher.r.iacovella@vanderbilt.edu; gergely.varga@vanderbilt.edu;
janos.sallai@vanderbilt.edu; siladitya.mukherjee@vanderbilt.edu;
akos.ledeczi@vanderbilt.edu; peter.cummings@vanderbilt.edu
RI Iacovella, Christopher/D-2050-2011; Cummings, Peter/B-8762-2013
OI Cummings, Peter/0000-0002-9766-2216
FU National Science Foundation [NSF CBET-1028374]; National Institute for
Computational Sciences [UT-TNEDU014]; US Civilian Research and
Development Foundation CREST [UKC1-9201-LV-09]
FX Funding provided by the National Science Foundation grant NSF
CBET-1028374, with computational time provided by the National Institute
for Computational Sciences, Project ID UT-TNEDU014 and US Civilian
Research and Development Foundation CREST II Junior Scientist Research
Collaboration Program Grant, Award Number UKC1-9201-LV-09.
NR 56
TC 0
Z9 0
U1 1
U2 43
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 1432-881X
J9 THEOR CHEM ACC
JI Theor. Chem. Acc.
PD JAN
PY 2013
VL 132
IS 1
AR 1315
DI 10.1007/s00214-012-1315-7
PG 9
WC Chemistry, Physical
SC Chemistry
GA 062BZ
UT WOS:000312895400012
ER
PT J
AU Kullgren, B
Jarvis, EE
An, DD
Abergel, RJ
AF Kullgren, Birgitta
Jarvis, Erin E.
An, Dahlia D.
Abergel, Rebecca J.
TI Actinide chelation: biodistribution and in vivo complex stability of the
targeted metal ions
SO TOXICOLOGY MECHANISMS AND METHODS
LA English
DT Article
DE Actinides; internal contamination; decorporation; in vivo distribution;
chelating agents
ID DECORPORATION AGENTS; HYDROXYPYRIDINONATE LIGANDS; PU(IV);
3,4,3-LI(1,2-HOPO); PLUTONIUM; NP-237; MOUSE; NP(V)
AB Because of the continuing use of nuclear fuel sources and heightened threats of nuclear weapon use, the amount of produced and released radionuclides is increasing daily, as is the risk of larger human exposure to fission product actinides. A rodent model was used to follow the in vivo distribution of representative actinides, administered as free metal ions or complexed with chelating agents including diethylenetriamine pentaacetic acid ( DTPA) and the hydroxypyridinonate ligands 3,4,3-LI(1,2-HOPO) and 5-LIO(Me-3,2-HOPO). Different metabolic pathways for the different metal ions were evidenced, resulting in intricate ligand- and metal-dependent decorporation mechanisms. While the three studied chelators are known for their unrivaled actinide decorporation efficiency, the corresponding metal complexes may undergo in vivo decomposition and release metal ions in various biological pools. This study sets the basis to further explore the metabolism and in vivo coordination properties of internalized actinides for the future development of viable therapeutic chelating agents.
C1 [Kullgren, Birgitta; Jarvis, Erin E.; An, Dahlia D.; Abergel, Rebecca J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Glenn T Seaborg Ctr, Berkeley, CA 94720 USA.
RP Abergel, RJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Glenn T Seaborg Ctr, 1 Cyclotron Rd,MS 70A-1150, Berkeley, CA 94720 USA.
EM rjabergel@lbl.gov
FU National Institutes of Health from the National Institute of Allergy and
Infectious Diseases [1RC2AI087604-01, 5RC2AI087604-02]
FX This work was supported by National Institutes of Health grants
1RC2AI087604-01 and 5RC2AI087604-02 from the National Institute of
Allergy and Infectious Diseases.
NR 32
TC 10
Z9 10
U1 1
U2 24
PU INFORMA HEALTHCARE
PI LONDON
PA TELEPHONE HOUSE, 69-77 PAUL STREET, LONDON EC2A 4LQ, ENGLAND
SN 1537-6516
J9 TOXICOL MECH METHOD
JI Toxicol. Mech. Methods
PD JAN
PY 2013
VL 23
IS 1
BP 18
EP 26
DI 10.3109/15376516.2012.728641
PG 9
WC Toxicology
SC Toxicology
GA 059MH
UT WOS:000312709100004
PM 22957518
ER
PT J
AU Park, JM
Liu, XY
Leung, W
Constant, K
Russell, A
Ho, KM
AF Park, Joong-Mok
Liu, Xinyu
Leung, Wai
Constant, Kristen
Russell, Alan
Ho, Kai-Ming
BE Rahman, F
TI High-Aspect-Ratio Metallic Nanostructures for Transparent Electrodes
SO VISTAS IN NANOFABRICATION
LA English
DT Article; Book Chapter
ID GRAIN-GROWTH; NANOWIRES
AB Metallic nanowire arrays having high optical transmission and electric conductivity show promise for use as transparent electrodes. Transparent electrodes require high transmission of visible light and good electrical conductivity for charge transfer. High-aspect-ratio metallic nanowires for transparent electrode applications can be fabricated by e-beam angular deposition on polymer templates. These polymer templates are made with interference holography and nanoimprinting using a polydimethylsiloxane (PDMS) mold. The details of the fabrication processes including interference holography, micro-transfer molding, nanoimprint, and shadow angle depositions will be discussed.
C1 [Park, Joong-Mok; Liu, Xinyu; Leung, Wai; Constant, Kristen; Russell, Alan; Ho, Kai-Ming] US DOE, Ames Lab, Ames, IA 50011 USA.
[Constant, Kristen; Russell, Alan] Iowa State Univ, Dept Mat Sci, Ames, IA 50011 USA.
[Ho, Kai-Ming] Iowa State Univ Sci & Technol, Dept Phys & Astron, Ames, IA 50011 USA.
RP Park, JM (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.
EM joongmok@iastate.edu
RI Constant, Kristen/C-3673-2014
OI Constant, Kristen/0000-0001-7138-9365
NR 16
TC 0
Z9 0
U1 0
U2 1
PU PAN STANFORD PUBLISHING PTE LTD
PI SINGAPORE
PA PENTHOUSE LEVEL, SUNTEC TOWER 3, 8 TEMASEK BLVD, SINGAPORE, 038988,
SINGAPORE
BN 978-981-4364-57-7
PY 2013
BP 133
EP 146
PG 14
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA BDD30
UT WOS:000312771400008
ER
PT J
AU Urgun-Demirtas, M
Gillenwater, P
Negri, MC
Lin, YP
Snyder, S
Doctor, R
Pierce, L
Alvarado, J
AF Urgun-Demirtas, Meltem
Gillenwater, Patricia
Negri, M. Cristina
Lin, YuPo
Snyder, Seth
Doctor, Richard
Pierce, Linda
Alvarado, Jorge
TI Achieving the Great Lakes Initiative Mercury Limits in Oil Refinery
Effluent
SO WATER ENVIRONMENT RESEARCH
LA English
DT Article
DE low level mercury removal; refinery wastewater; Great Lakes Initiative
mercury (Hg) criterion
ID SEPARATION; MEMBRANE
AB To meet the stringent Great Lakes Initiative (GLI) wastewater discharge mercury (Hg) limit of 1.3 ppt (ng /L), mercury removal technologies need to be identified and investigated. The goals of this study were to (1) identify and assess available wastewater treatment technologies for mercury removal from an oil refinery wastewater; and (2) conduct bench-scale tests to provide comparable, transparent, and uniform results to assess their performance at low mercury concentrations. The study found that many tested technologies were able to achieve the GLI mercury target concentration at the bench- scale, albeit with different efficiencies and engineering implications. These results demonstrate that at this scale there is no fundamental physical or chemical barrier to achieving,1.3 ng Hg/L in the tested wastewater. The study also found that some technologies were effective on particulate mercury whereas others were effective on dissolved mercury. One emerging treatment technology was found to be effective on both particulate and dissolved mercury. Three mercury-removal technologies-ultrafiltration (particulate mercury), adsorption (dissolved mercury), and an emerging reactive filtration technology (particulate and dissolved mercury)-are recommended for further study. This research offers treatment alternatives for different forms of mercury in an oil refinery wastewater, which might be applicable to other types of mercury-containing wastewater. Water Environ. Res., 85, 77 (2013).
C1 [Urgun-Demirtas, Meltem; Gillenwater, Patricia; Negri, M. Cristina; Lin, YuPo; Snyder, Seth; Doctor, Richard; Pierce, Linda] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
[Alvarado, Jorge] Argonne Natl Lab, Div Environm Sci, Argonne, IL 60439 USA.
RP Urgun-Demirtas, M (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM negri@anl.gov
FU Purdue University by BP North America, Inc. [85V09]; University of
Chicago, Argonne LLC. [85V09]; Argonne, a U.S. Department of Energy
Office of Science Laboratory [DE-AC02-06CH11357]
FX This research was sponsored via Purdue University by BP North America,
Inc. through Agreement No. 85V09 with the University of Chicago, Argonne
LLC. This paper was prepared 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 24
TC 0
Z9 0
U1 1
U2 15
PU WATER ENVIRONMENT FEDERATION
PI ALEXANDRIA
PA 601 WYTHE ST, ALEXANDRIA, VA 22314-1994 USA
SN 1061-4303
J9 WATER ENVIRON RES
JI Water Environ. Res.
PD JAN
PY 2013
VL 85
IS 1
BP 77
EP 86
DI 10.2175/106143012X13373575831033
PG 10
WC Engineering, Environmental; Environmental Sciences; Limnology; Water
Resources
SC Engineering; Environmental Sciences & Ecology; Marine & Freshwater
Biology; Water Resources
GA 058WW
UT WOS:000312666600008
PM 23409456
ER
PT J
AU Mason, TE
Gawne, TJ
Nagler, SE
Nestor, MB
Carpenter, JM
AF Mason, T. E.
Gawne, T. J.
Nagler, S. E.
Nestor, M. B.
Carpenter, J. M.
TI The early development of neutron diffraction: science in the wings of
the Manhattan Project
SO ACTA CRYSTALLOGRAPHICA SECTION A
LA English
DT Article
ID SLOW-NEUTRONS; URANIUM; ICE
AB Although neutron diffraction was first observed using radioactive decay sources shortly after the discovery of the neutron, it was only with the availability of higher intensity neutron beams from the first nuclear reactors, constructed as part of the Manhattan Project, that systematic investigation of Bragg scattering became possible. Remarkably, at a time when the war effort was singularly focused on the development of the atomic bomb, groups working at Oak Ridge and Chicago carried out key measurements and recognized the future utility of neutron diffraction quite independent of its contributions to the measurement of nuclear cross sections. Ernest O. Wollan, Lyle B. Borst and Walter H. Zinn were all able to observe neutron diffraction in 1944 using the X-10 graphite reactor and the CP-3 heavy water reactor. Subsequent work by Wollan and Clifford G. Shull, who joined Wollan's group at Oak Ridge in 1946, laid the foundations for widespread application of neutron diffraction as an important research tool.
C1 [Mason, T. E.; Gawne, T. J.; Nagler, S. E.; Nestor, M. B.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Carpenter, J. M.] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Mason, TE (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
EM masont@ornl.gov
RI Mason, Thomas/M-5809-2014; Nagler, Stephen/E-4908-2010
OI Mason, Thomas/0000-0003-1880-3971; Nagler, Stephen/0000-0002-7234-2339
FU US Department of Energy [DE-AC05-00OR22725, DE-AC02-06CH11357]; US
Department of Energy Office of Basic Energy Sciences, Division of
Scientific User Facilities
FX Oak Ridge National Laboratory is managed by UT-Battelle, LLC for the US
Department of Energy under contract DE-AC05-00OR22725. Argonne National
Laboratory is managed by UChicago Argonne, LLC for the US Department of
Energy under contract DE-AC02-06CH11357. SEN is supported by the US
Department of Energy Office of Basic Energy Sciences, Division of
Scientific User Facilities.
NR 60
TC 10
Z9 10
U1 2
U2 34
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0108-7673
J9 ACTA CRYSTALLOGR A
JI Acta Crystallogr. Sect. A
PD JAN
PY 2013
VL 69
BP 37
EP 44
DI 10.1107/S0108767312036021
PN 1
PG 8
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA 057JZ
UT WOS:000312560800008
PM 23250059
ER
PT J
AU Srivatsan, TS
Manigandan, K
Petraroli, M
Trejo, RM
Sudarshan, TS
AF Srivatsan, T. S.
Manigandan, K.
Petraroli, M.
Trejo, Rosa M.
Sudarshan, T. S.
TI Influence of size of nanoparticles and plasma pressure compaction on
microstructural development and hardness of bulk tungsten samples
SO ADVANCED POWDER TECHNOLOGY
LA English
DT Article
DE Tungsten; Nanosize powders; Consolidation; Plasma pressure compaction;
Microstructure; Microhardness; Nano-hardness
ID GRAIN-SIZE; NANOCRYSTALLINE MATERIALS; MECHANICAL-PROPERTIES;
NANOSTRUCTURED METAL; TIB2-B4C COMPOSITE; CONSOLIDATION; POWDERS;
DUCTILITY; COPPER; TEMPERATURE
AB Bulk tungsten samples were prepared by consolidating nanosize tungsten powders using the technique of plasma pressure compaction. This innovative sintering technique offers the intrinsic capability of producing bulk samples having near theoretical density. Five different powder particle sizes, in the nanoscale, were chosen and bulk samples obtained by consolidating the powders under identical conditions of temperature, pressure and time using the technique of plasma pressure compaction. Microstructural observations and density measurement provide evidence for the presence of minimal porosity following consolidation. The influence of initial size of the powder particles on microstructural development to include the presence and distribution of porosity, density, micro-hardness, stiffness and nano-hardness is presented and discussed. (C) 2012 Published by Elsevier B.V. on behalf of The Society of Powder Technology Japan. All rights reserved.
C1 [Srivatsan, T. S.; Manigandan, K.] Univ Akron, Dept Mech Engn, Akron, OH 44325 USA.
[Petraroli, M.] Timken Res, Canton, OH 44706 USA.
[Trejo, Rosa M.] Oak Ridge Natl Lab, High Temp Mat Lab, Oak Ridge, TN 37831 USA.
[Sudarshan, T. S.] Mat Modificat Inc, Fairfax, VA 22031 USA.
RP Srivatsan, TS (reprint author), Univ Akron, Dept Mech Engn, Akron, OH 44325 USA.
EM srivatsants@yahoo.com
FU Department of Mechanical Engineering at The University of Akron
FX Mr. K. Manigandan (Graduate student: Department of Mechanical
Engineering at The University of Akron) acknowledges support of the
University through a Graduate Teaching Assistantship during the course
of this research study.
NR 48
TC 8
Z9 8
U1 2
U2 27
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0921-8831
J9 ADV POWDER TECHNOL
JI Adv. Powder Technol.
PD JAN
PY 2013
VL 24
IS 1
BP 190
EP 199
DI 10.1016/j.apt.2012.05.008
PG 10
WC Engineering, Chemical
SC Engineering
GA 056EW
UT WOS:000312472200024
ER
PT J
AU Abreu, P
Aglietta, M
Ahlers, M
Ahn, EJ
Albuquerque, IFM
Allard, D
Allekotte, I
Allen, J
Allison, P
Almela, A
Castillo, JA
Alvarez-Muniz, J
Batista, RA
Ambrosio, M
Aminaei, A
Anchordoqui, L
Andringa, S
Antici'c, T
Aramo, C
Arganda, E
Arqueros, F
Asorey, H
Assis, P
Aublin, J
Ave, M
Avenier, M
Avila, G
Badescu, AM
Balzer, M
Barber, KB
Barbosa, AF
Bardenet, R
Barroso, SLC
Baughman, B
Baeuml, J
Baus, C
Beatty, JJ
Becker, KH
Belletoile, A
Bellido, JA
BenZvi, S
Berat, C
Bertou, X
Biermann, PL
Billoir, P
Blanco, F
Blanco, M
Bleve, C
Blumer, H
Bohacova, M
Boncioli, D
Bonifazi, C
Bonino, R
Borodai, N
Brack, J
Brancus, I
Brogueira, P
Brown, WC
Bruijn, R
Buchholz, P
Bueno, A
Buroker, L
Burton, RE
Caballero-Mora, KS
Caccianiga, B
Caramete, L
Caruso, R
Castellina, A
Catalano, O
Cataldi, G
Cazon, L
Cester, R
Chauvin, J
Cheng, SH
Chiavassa, A
Chinellato, JA
Diaz, JC
Chudoba, J
Cilmo, M
Clay, RW
Cocciolo, G
Collica, L
Coluccia, MR
Conceicao, R
Contreras, F
Cook, H
Cooper, MJ
Coppens, J
Cordier, A
Coutu, S
Covault, CE
Creusot, A
Criss, A
Cronin, J
Curutiu, A
Dagoret-Campagne, S
Dallier, R
Daniel, B
Dasso, S
Daumiller, K
Dawson, BR
de Almeida, RM
De Domenico, M
De Donato, C
de Jong, SJ
De La Vega, G
de Mello, WJM
Neto, JRTD
De Mitri, I
de Souza, V
de Vries, KD
del Peral, L
del Rio, M
Deligny, O
Dembinski, H
Dhital, N
Di Giulio, C
Castro, MLD
Diep, PN
Diogo, F
Dobrigkeit, C
Docters, W
D'Olivo, JC
Dong, PN
Dorofeev, A
dos Anjos, JC
Dova, MT
D'Urso, D
Dutan, I
Ebr, J
Engel, R
Erdmann, M
Escobar, CO
Espadanal, J
Etchegoyen, A
San Luis, P
Falcke, H
Fang, K
Farrar, G
Fauth, AC
Fazzini, N
Ferguson, AP
Fick, B
Figueira, JM
Filevich, A
Filipcic, A
Fliescher, S
Fracchiolla, CE
Fraenkel, ED
Fratu, O
Froehlich, U
Fuchs, B
Gaior, R
Gamarra, RF
Gambetta, S
Garcia, B
Roca, STG
Garcia-Gamez, D
Garcia-Pinto, D
Garilli, G
Bravo, AG
Gemmeke, H
Ghia, PL
Giller, M
Gitto, J
Glass, H
Gold, MS
Golup, G
Albarracin, FG
Berisso, MG
Vitale, PF
Goncalves, P
Gonzalez, JG
Gookin, B
Gorgi, A
Gouffon, P
Grashorn, E
Grebe, S
Griffith, N
Grillo, AF
Guardincerri, Y
Guarino, F
Guedes, GP
Hansen, P
Harari, D
Harrison, TA
Harton, JL
Haungs, A
Hebbeker, T
Heck, D
Herve, AE
Hill, GC
Hojvat, C
Hollon, N
Holmes, VC
Homola, P
Horandel, JR
Horvath, P
Hrabovsky, M
Huber, D
Huege, T
Insolia, A
Ionita, F
Italiano, A
Jansen, S
Jarne, C
Jiraskova, S
Josebachuili, M
Kadija, K
Kampert, KH
Karhan, P
Kasper, P
Katkov, I
Kegl, B
Keilhauer, B
Keivani, A
Kelley, JL
Kemp, E
Kieckhafer, RM
Klages, HO
Kleifges, M
Kleinfeller, J
Knapp, J
Koang, DH
Kotera, K
Krohm, N
Kroemer, O
Kruppke-Hansen, D
Kuempel, D
Kulbartz, JK
Kunka, N
La Rosa, G
Lachaud, C
LaHurd, D
Latronico, L
Lauer, R
Lautridou, P
Le Coz, S
Leao, MSAB
Lebrun, D
Lebrun, P
de Oliveira, MAL
Letessier-Selvon, A
Lhenry-Yvon, I
Link, K
Lopez, R
Aguera, AL
Louedec, K
Bahilo, JL
Lu, L
Lucero, A
Ludwig, M
Lyberis, H
Maccarone, MC
Macolino, C
Maldera, S
Maller, J
Mandat, D
Mantsch, P
Mariazzi, AG
Marin, J
Marin, V
Maris, IC
Falcon, HRM
Marsella, G
Martello, D
Martin, L
Martinez, H
Bravo, OM
Martraire, D
Meza, JJM
Mathes, HJ
Matthews, J
Matthews, JAJ
Matthiae, G
Maurel, D
Maurizio, D
Mazur, PO
Medina-Tanco, G
Melissas, M
Melo, D
Menichetti, E
Menshikov, A
Mertsch, P
Messina, S
Meurer, C
Meyhandan, R
Mi'canovi'c, S
Micheletti, MI
Minaya, IA
Miramonti, L
Molina-Bueno, L
Mollerach, S
Monasor, M
Ragaigne, DM
Montanet, F
Morales, B
Morello, C
Moreno, E
Moreno, JC
Mostafa, M
Moura, CA
Muller, MA
Mueller, G
Muenchmeyer, M
Mussa, R
Navarra, G
Navarro, JL
Navas, S
Necesal, P
Nellen, L
Nelles, A
Neuser, J
Nhung, PT
Niechciol, M
Niemietz, L
Nierstenhoefer, N
Nitz, D
Nosek, D
Nozka, L
Oehlschlaeger, J
Olinto, A
Ortiz, M
Pacheco, N
Selmi-Dei, DP
Palatka, M
Pallotta, J
Palmieri, N
Parente, G
Parizot, E
Parra, A
Pastor, S
Paul, T
Pech, M
Pekala, J
Pelayo, R
Pepe, IM
Perrone, L
Pesce, R
Petermann, E
Petrera, S
Petrolini, A
Petrov, Y
Pfendner, C
Piegaia, R
Pierog, T
Pieroni, P
Pimenta, M
Pirronello, V
Platino, M
Plum, M
Ponce, VH
Pontz, M
Porcelli, A
Privitera, P
Prouza, M
Quel, EJ
Querchfeld, S
Rautenberg, J
Ravel, O
Ravignani, D
Revenu, B
Ridky, J
Riggi, S
Risse, M
Ristori, P
Rivera, H
Rizi, V
Roberts, J
de Carvalho, WR
Rodriguez, G
Cabo, IR
Martino, JR
Rojo, J
Rodriguez-Frias, MD
Ros, G
Rosado, J
Rossler, T
Roth, M
Rouille-d'Orfeuil, B
Roulet, E
Rovero, AC
Ruehle, C
Saftoiu, A
Salamida, F
Salazar, H
Greus, FS
Salina, G
Sanchez, F
Santo, CE
Santos, E
Santos, EM
Sarazin, F
Sarkar, B
Sarkar, S
Sato, R
Scharf, N
Scherini, V
Schieler, H
Schiffer, P
Schmidt, A
Scholten, O
Schoorlemmer, H
Schovancova, J
Schovanek, P
Schroeder, F
Schuster, D
Sciutto, SJ
Scuderi, M
Segreto, A
Settimo, M
Shadkam, A
Shellard, RC
Sidelnik, I
Sigl, G
Lopez, HHS
Sima, O
'Smiallkowski, A
Smida, R
Snow, GR
Sommers, P
Sorokin, J
Spinka, H
Squartini, R
Srivastava, YN
Stanic, S
Stapleton, J
Stasielak, J
Stephan, M
Stutz, A
Suarez, F
Suomijaervi, T
Supanitsky, AD
Susa, T
Sutherland, MS
Swain, J
Szadkowski, Z
Szuba, M
Tapia, A
Tartare, M
Tascau, O
Tcaciuc, R
Thao, NT
Thomas, D
Tiffenberg, J
Timmermans, C
Tkaczyk, W
Peixoto, CJT
Toma, G
Tomankova, L
Tome, B
Tonachini, A
Elipe, GT
Travnicek, P
Tridapalli, DB
Tristram, G
Trovato, E
Tueros, M
Ulrich, R
Unger, M
Urban, M
Galicia, JFV
Valino, I
Valore, L
van Aar, G
van den Berg, AM
van Velzen, S
van Vliet, A
Varela, E
Cardenas, BV
Vazquez, JR
Vazquez, RA
Veberic, D
Verzi, V
Vicha, J
Videla, M
Villasenor, L
Wahlberg, H
Wahrlich, P
Wainberg, O
Walz, D
Watson, AA
Weber, M
Weidenhaupt, K
Weindl, A
Werner, F
Westerhoff, S
Whelan, BJ
Widom, A
Wieczorek, G
Wiencke, L
Wilczynska, B
Wilczynski, H
Will, M
Williams, C
Winchen, T
Wommer, M
Wundheiler, B
Yamamoto, T
Yapici, T
Younk, P
Yuan, G
Yushkov, A
Garcia, BZ
Zas, E
Zavrtanik, D
Zavrtanik, M
Zaw, I
Zepeda, A
Zhou, J
Zhu, Y
Silva, MZ
Ziolkowski, M
AF Abreu, P.
Aglietta, M.
Ahlers, M.
Ahn, E. J.
Albuquerque, I. F. M.
Allard, D.
Allekotte, I.
Allen, J.
Allison, P.
Almela, A.
Alvarez Castillo, J.
Alvarez-Muniz, J.
Alves Batista, R.
Ambrosio, M.
Aminaei, A.
Anchordoqui, L.
Andringa, S.
Antici'c, T.
Aramo, C.
Arganda, E.
Arqueros, F.
Asorey, H.
Assis, P.
Aublin, J.
Ave, M.
Avenier, M.
Avila, G.
Badescu, A. M.
Balzer, M.
Barber, K. B.
Barbosa, A. F.
Bardenet, R.
Barroso, S. L. C.
Baughman, B.
Baeuml, J.
Baus, C.
Beatty, J. J.
Becker, K. H.
Belletoile, A.
Bellido, J. A.
BenZvi, S.
Berat, C.
Bertou, X.
Biermann, P. L.
Billoir, P.
Blanco, F.
Blanco, M.
Bleve, C.
Bluemer, H.
Bohacova, M.
Boncioli, D.
Bonifazi, C.
Bonino, R.
Borodai, N.
Brack, J.
Brancus, I.
Brogueira, P.
Brown, W. C.
Bruijn, R.
Buchholz, P.
Bueno, A.
Buroker, L.
Burton, R. E.
Caballero-Mora, K. S.
Caccianiga, B.
Caramete, L.
Caruso, R.
Castellina, A.
Catalano, O.
Cataldi, G.
Cazon, L.
Cester, R.
Chauvin, J.
Cheng, S. H.
Chiavassa, A.
Chinellato, J. A.
Chirinos Diaz, J.
Chudoba, J.
Cilmo, M.
Clay, R. W.
Cocciolo, G.
Collica, L.
Coluccia, M. R.
Conceicao, R.
Contreras, F.
Cook, H.
Cooper, M. J.
Coppens, J.
Cordier, A.
Coutu, S.
Covault, C. E.
Creusot, A.
Criss, A.
Cronin, J.
Curutiu, A.
Dagoret-Campagne, S.
Dallier, R.
Daniel, B.
Dasso, S.
Daumiller, K.
Dawson, B. R.
de Almeida, R. M.
De Domenico, M.
De Donato, C.
de Jong, S. J.
De La Vega, G.
de Mello, W. J. M., Jr.
de Mello Neto, J. R. T.
De Mitri, I.
de Souza, V.
de Vries, K. D.
del Peral, L.
del Rio, M.
Deligny, O.
Dembinski, H.
Dhital, N.
Di Giulio, C.
Diaz Castro, M. L.
Diep, P. N.
Diogo, F.
Dobrigkeit, C.
Docters, W.
D'Olivo, J. C.
Dong, P. N.
Dorofeev, A.
dos Anjos, J. C.
Dova, M. T.
D'Urso, D.
Dutan, I.
Ebr, J.
Engel, R.
Erdmann, M.
Escobar, C. O.
Espadanal, J.
Etchegoyen, A.
Facal San Luis, P.
Falcke, H.
Fang, K.
Farrar, G.
Fauth, A. C.
Fazzini, N.
Ferguson, A. P.
Fick, B.
Figueira, J. M.
Filevich, A.
Filipcic, A.
Fliescher, S.
Fracchiolla, C. E.
Fraenkel, E. D.
Fratu, O.
Froehlich, U.
Fuchs, B.
Gaior, R.
Gamarra, R. F.
Gambetta, S.
Garcia, B.
Garcia Roca, S. T.
Garcia-Gamez, D.
Garcia-Pinto, D.
Garilli, G.
Gascon Bravo, A.
Gemmeke, H.
Ghia, P. L.
Giller, M.
Gitto, J.
Glass, H.
Gold, M. S.
Golup, G.
Gomez Albarracin, F.
Gomez Berisso, M.
Gomez Vitale, P. F.
Goncalves, P.
Gonzalez, J. G.
Gookin, B.
Gorgi, A.
Gouffon, P.
Grashorn, E.
Grebe, S.
Griffith, N.
Grillo, A. F.
Guardincerri, Y.
Guarino, F.
Guedes, G. P.
Hansen, P.
Harari, D.
Harrison, T. A.
Harton, J. L.
Haungs, A.
Hebbeker, T.
Heck, D.
Herve, A. E.
Hill, G. C.
Hojvat, C.
Hollon, N.
Holmes, V. C.
Homola, P.
Hoerandel, J. R.
Horvath, P.
Hrabovsky, M.
Huber, D.
Huege, T.
Insolia, A.
Ionita, F.
Italiano, A.
Jansen, S.
Jarne, C.
Jiraskova, S.
Josebachuili, M.
Kadija, K.
Kampert, K. H.
Karhan, P.
Kasper, P.
Katkov, I.
Kegl, B.
Keilhauer, B.
Keivani, A.
Kelley, J. L.
Kemp, E.
Kieckhafer, R. M.
Klages, H. O.
Kleifges, M.
Kleinfeller, J.
Knapp, J.
Koang, D. -H.
Kotera, K.
Krohm, N.
Kroemer, O.
Kruppke-Hansen, D.
Kuempel, D.
Kulbartz, J. K.
Kunka, N.
La Rosa, G.
Lachaud, C.
LaHurd, D.
Latronico, L.
Lauer, R.
Lautridou, P.
Le Coz, S.
Leao, M. S. A. B.
Lebrun, D.
Lebrun, P.
Leigui de Oliveira, M. A.
Letessier-Selvon, A.
Lhenry-Yvon, I.
Link, K.
Lopez, R.
Lopez Agueera, A.
Louedec, K.
Lozano Bahilo, J.
Lu, L.
Lucero, A.
Ludwig, M.
Lyberis, H.
Maccarone, M. C.
Macolino, C.
Maldera, S.
Maller, J.
Mandat, D.
Mantsch, P.
Mariazzi, A. G.
Marin, J.
Marin, V.
Maris, I. C.
Marquez Falcon, H. R.
Marsella, G.
Martello, D.
Martin, L.
Martinez, H.
Martinez Bravo, O.
Martraire, D.
Masias Meza, J. J.
Mathes, H. J.
Matthews, J.
Matthews, J. A. J.
Matthiae, G.
Maurel, D.
Maurizio, D.
Mazur, P. O.
Medina-Tanco, G.
Melissas, M.
Melo, D.
Menichetti, E.
Menshikov, A.
Mertsch, P.
Messina, S.
Meurer, C.
Meyhandan, R.
Mi'canovi'c, S.
Micheletti, M. I.
Minaya, I. A.
Miramonti, L.
Molina-Bueno, L.
Mollerach, S.
Monasor, M.
Monnier Ragaigne, D.
Montanet, F.
Morales, B.
Morello, C.
Moreno, E.
Moreno, J. C.
Mostafa, M.
Moura, C. A.
Muller, M. A.
Mueller, G.
Muenchmeyer, M.
Mussa, R.
Navarra, G.
Navarro, J. L.
Navas, S.
Necesal, P.
Nellen, L.
Nelles, A.
Neuser, J.
Nhung, P. T.
Niechciol, M.
Niemietz, L.
Nierstenhoefer, N.
Nitz, D.
Nosek, D.
Nozka, L.
Oehlschlaeger, J.
Olinto, A.
Ortiz, M.
Pacheco, N.
Selmi-Dei, D. Pakk
Palatka, M.
Pallotta, J.
Palmieri, N.
Parente, G.
Parizot, E.
Parra, A.
Pastor, S.
Paul, T.
Pech, M.
Pekala, J.
Pelayo, R.
Pepe, I. M.
Perrone, L.
Pesce, R.
Petermann, E.
Petrera, S.
Petrolini, A.
Petrov, Y.
Pfendner, C.
Piegaia, R.
Pierog, T.
Pieroni, P.
Pimenta, M.
Pirronello, V.
Platino, M.
Plum, M.
Ponce, V. H.
Pontz, M.
Porcelli, A.
Privitera, P.
Prouza, M.
Quel, E. J.
Querchfeld, S.
Rautenberg, J.
Ravel, O.
Ravignani, D.
Revenu, B.
Ridky, J.
Riggi, S.
Risse, M.
Ristori, P.
Rivera, H.
Rizi, V.
Roberts, J.
Rodrigues de Carvalho, W.
Rodriguez, G.
Rodriguez Cabo, I.
Rodriguez Martino, J.
Rodriguez Rojo, J.
Rodriguez-Frias, M. D.
Ros, G.
Rosado, J.
Rossler, T.
Roth, M.
Rouille-d'Orfeuil, B.
Roulet, E.
Rovero, A. C.
Ruehle, C.
Saftoiu, A.
Salamida, F.
Salazar, H.
Salesa Greus, F.
Salina, G.
Sanchez, F.
Santo, C. E.
Santos, E.
Santos, E. M.
Sarazin, F.
Sarkar, B.
Sarkar, S.
Sato, R.
Scharf, N.
Scherini, V.
Schieler, H.
Schiffer, P.
Schmidt, A.
Scholten, O.
Schoorlemmer, H.
Schovancova, J.
Schovanek, P.
Schroeder, F.
Schuster, D.
Sciutto, S. J.
Scuderi, M.
Segreto, A.
Settimo, M.
Shadkam, A.
Shellard, R. C.
Sidelnik, I.
Sigl, G.
Silva Lopez, H. H.
Sima, O.
'Smiallkowski, A.
Smida, R.
Snow, G. R.
Sommers, P.
Sorokin, J.
Spinka, H.
Squartini, R.
Srivastava, Y. N.
Stanic, S.
Stapleton, J.
Stasielak, J.
Stephan, M.
Stutz, A.
Suarez, F.
Suomijaervi, T.
Supanitsky, A. D.
Susa, T.
Sutherland, M. S.
Swain, J.
Szadkowski, Z.
Szuba, M.
Tapia, A.
Tartare, M.
Tascau, O.
Tcaciuc, R.
Thao, N. T.
Thomas, D.
Tiffenberg, J.
Timmermans, C.
Tkaczyk, W.
Todero Peixoto, C. J.
Toma, G.
Tomankova, L.
Tome, B.
Tonachini, A.
Torralba Elipe, G.
Travnicek, P.
Tridapalli, D. B.
Tristram, G.
Trovato, E.
Tueros, M.
Ulrich, R.
Unger, M.
Urban, M.
Valdes Galicia, J. F.
Valino, I.
Valore, L.
van Aar, G.
van den Berg, A. M.
van Velzen, S.
van Vliet, A.
Varela, E.
Vargas Cardenas, B.
Vazquez, J. R.
Vazquez, R. A.
Veberic, D.
Verzi, V.
Vicha, J.
Videla, M.
Villasenor, L.
Wahlberg, H.
Wahrlich, P.
Wainberg, O.
Walz, D.
Watson, A. A.
Weber, M.
Weidenhaupt, K.
Weindl, A.
Werner, F.
Westerhoff, S.
Whelan, B. J.
Widom, A.
Wieczorek, G.
Wiencke, L.
Wilczynska, B.
Wilczynski, H.
Will, M.
Williams, C.
Winchen, T.
Wommer, M.
Wundheiler, B.
Yamamoto, T.
Yapici, T.
Younk, P.
Yuan, G.
Yushkov, A.
Zamorano Garcia, B.
Zas, E.
Zavrtanik, D.
Zavrtanik, M.
Zaw, I.
Zepeda, A.
Zhou, J.
Zhu, Y.
Zimbres Silva, M.
Ziolkowski, M.
CA Pierre Auger Collaboration
TI CONSTRAINTS ON THE ORIGIN OF COSMIC RAYS ABOVE 10(18) eV FROM
LARGE-SCALE ANISOTROPY SEARCHES IN DATA OF THE PIERRE AUGER OBSERVATORY
SO ASTROPHYSICAL JOURNAL LETTERS
LA English
DT Article
DE astroparticle physics; cosmic rays
ID MAGNETIC-FIELDS
AB A thorough search for large-scale anisotropies in the distribution of arrival directions of cosmic rays detected above 10(18) eV at the Pierre Auger Observatory is reported. For the first time, these large-scale anisotropy searches are performed as a function of both the right ascension and the declination and expressed in terms of dipole and quadrupole moments. Within the systematic uncertainties, no significant deviation from isotropy is revealed. Upper limits on dipole and quadrupole amplitudes are derived under the hypothesis that any cosmic ray anisotropy is dominated by such moments in this energy range. These upper limits provide constraints on the production of cosmic rays above 10(18) eV, since they allow us to challenge an origin from stationary galactic sources densely distributed in the galactic disk and emitting predominantly light particles in all directions.
C1 [Abreu, P.; Andringa, S.; Assis, P.; Brogueira, P.; Cazon, L.; Conceicao, R.; Diogo, F.; Espadanal, J.; Goncalves, P.; Pimenta, M.; Santo, C. E.; Santos, E.; Tome, B.] Univ Tecn Lisboa, LIP, Lisbon, Portugal.
[Abreu, P.; Andringa, S.; Assis, P.; Brogueira, P.; Cazon, L.; Conceicao, R.; Diogo, F.; Espadanal, J.; Goncalves, P.; Pimenta, M.; Santo, C. E.; Santos, E.; Tome, B.] Univ Tecn Lisboa, Inst Super Tecn, Lisbon, Portugal.
[Aglietta, M.; Bonino, R.; Castellina, A.; Chiavassa, A.; Gorgi, A.; Latronico, L.; Maldera, S.; Marin, J.; Morello, C.; Navarra, G.] Univ Turin, Ist Fis Spazio Interplanetario INAF, Turin, Italy.
[Aglietta, M.; Bonino, R.; Castellina, A.; Chiavassa, A.; Gorgi, A.; Latronico, L.; Maldera, S.; Marin, J.; Morello, C.; Navarra, G.] Seze INFN, Turin, Italy.
[Ahlers, M.; BenZvi, S.; Pfendner, C.; Westerhoff, S.] Univ Wisconsin, Madison, WI USA.
[Ahn, E. J.; Escobar, C. O.; Fazzini, N.; Glass, H.; Hojvat, C.; Kasper, P.; Lebrun, P.; Mantsch, P.; Mazur, P. O.; Spinka, H.] Fermilab Natl Accelerator Lab, Batavia, IL USA.
[Albuquerque, I. F. M.; Gouffon, P.; Tridapalli, D. B.] Univ Sao Paulo, Inst Fis, BR-01498 Sao Paulo, Brazil.
[Allard, D.; Creusot, A.; Lachaud, C.; Parizot, E.; Tristram, G.] Univ Paris 07, CNRS, IN2P3, APC, Paris, France.
[Allekotte, I.; Asorey, H.; Bertou, X.; Golup, G.; Gomez Berisso, M.; Harari, D.; Mollerach, S.; Ponce, V. H.; Roulet, E.] Ctr Atom Bariloche, San Carlos De Bariloche, Rio Negro, Argentina.
[Allekotte, I.; Asorey, H.; Bertou, X.; Golup, G.; Gomez Berisso, M.; Harari, D.; Mollerach, S.; Ponce, V. H.; Roulet, E.] Inst Balseiro CNEA UNCuyo CONICET, San Carlos De Bariloche, Rio Negro, Argentina.
[Allen, J.; Farrar, G.; Roberts, J.; Zaw, I.] NYU, New York, NY USA.
[Allison, P.; Baughman, B.; Beatty, J. J.; Grashorn, E.; Griffith, N.; Stapleton, J.] Ohio State Univ, Columbus, OH 43210 USA.
[Almela, A.; Etchegoyen, A.; Wainberg, O.; Zaw, I.; Zepeda, A.] Univ Tecnol Nacl, Fac Reg Buenos Aires, Buenos Aires, DF, Argentina.
[Almela, A.; Etchegoyen, A.; Figueira, J. M.; Filevich, A.; Gamarra, R. F.; Josebachuili, M.; Lucero, A.; Melo, D.; Platino, M.; Ravignani, D.; Sanchez, F.; Sidelnik, I.; Suarez, F.; Tapia, A.; Wainberg, O.; Wundheiler, B.] UNSAM, CONICET, CNEA, Inst Tecnol Detecc & Astroparticulas, Buenos Aires, DF, Argentina.
[Alvarez Castillo, J.; De Donato, C.; D'Olivo, J. C.; Medina-Tanco, G.; Morales, B.; Nellen, L.; Silva Lopez, H. H.; Valdes Galicia, J. F.; Vargas Cardenas, B.] Univ Nacl Autonoma Mexico, Mexico City 04510, DF, Mexico.
[Alvarez-Muniz, J.; Garcia Roca, S. T.; Lopez Agueera, A.; Parente, G.; Parra, A.; Pelayo, R.; Riggi, S.; Rodrigues de Carvalho, W.; Rodriguez, G.; Rodriguez Cabo, I.; Torralba Elipe, G.; Tueros, M.; Valino, I.; Vazquez, R. A.; Yushkov, A.; Zas, E.] Univ Santiago de Compostela, Santiago De Compostela, Spain.
[Alves Batista, R.; Chinellato, J. A.; Daniel, B.; de Mello, W. J. M., Jr.; Dobrigkeit, C.; Escobar, C. O.; Fauth, A. C.; Kemp, E.; Muller, M. A.; Selmi-Dei, D. Pakk; Zimbres Silva, M.] Univ Estadual Campinas, IFGW, Campinas, SP, Brazil.
[Ambrosio, M.; Aramo, C.; Cilmo, M.; D'Urso, D.; Guarino, F.; Valore, L.] Univ Naples Federico II, Naples, Italy.
[Ambrosio, M.; Aramo, C.; Cilmo, M.; D'Urso, D.; Guarino, F.; Valore, L.] Sezione Ist Nazl Fis Nucl, Naples, Italy.
[Aminaei, A.; Coppens, J.; de Jong, S. J.; Falcke, H.; Grebe, S.; Hoerandel, J. R.; Jansen, S.; Jiraskova, S.; Kelley, J. L.; Nelles, A.; Schoorlemmer, H.; Timmermans, C.; van Aar, G.; van Velzen, S.] Radboud Univ Nijmegen, IMAPP, Nijmegen, Netherlands.
[Anchordoqui, L.; Buroker, L.] Univ Wisconsin, Milwaukee, WI 53201 USA.
[Antici'c, T.; Kadija, K.; Mi'canovi'c, S.; Susa, T.] Rudjer Boskovic Inst, Zagreb 10000, Croatia.
[Arganda, E.; Dova, M. T.; Gomez Albarracin, F.; Hansen, P.; Jarne, C.; Mariazzi, A. G.; Moreno, J. C.; Sciutto, S. J.; Wahlberg, H.] Univ Nacl La Plata, IFLP, La Plata, Buenos Aires, Argentina.
[Arganda, E.; Dasso, S.; Dova, M. T.; Gomez Albarracin, F.; Guardincerri, Y.; Hansen, P.; Jarne, C.; Mariazzi, A. G.; Masias Meza, J. J.; Moreno, J. C.; Piegaia, R.; Pieroni, P.; Sciutto, S. J.; Tiffenberg, J.; Wahlberg, H.] Consejo Nacl Invest Cient & Tecn, La Plata, Buenos Aires, Argentina.
[Arganda, E.; Arqueros, F.; Blanco, F.; Garcia-Pinto, D.; Minaya, I. A.; Ortiz, M.; Rosado, J.; Vazquez, J. R.] Univ Complutense Madrid, Madrid, Spain.
[Aublin, J.; Billoir, P.; Blanco, M.; Bonifazi, C.; Gaior, R.; Ghia, P. L.; Letessier-Selvon, A.; Macolino, C.; Maris, I. C.; Muenchmeyer, M.] Univ Paris 06, LPNHE, Paris, France.
[Ave, M.; Baus, C.; Bluemer, H.; Dembinski, H.; Fuchs, B.; Huber, D.; Katkov, I.; Link, K.; Ludwig, M.; Melissas, M.; Palmieri, N.] Karlsruhe Inst Technol, Inst Expt Kernphys IEKP, Karlsruhe, Germany.
[Avenier, M.; Berat, C.; Chauvin, J.; Koang, D. -H.; Le Coz, S.; Lebrun, D.; Louedec, K.; Montanet, F.; Stutz, A.; Tartare, M.] Univ Grenoble 1, Grenoble INP, CNRS, IN2P3,LPSC, F-38041 Grenoble, France.
[Avila, G.; Contreras, F.; del Rio, M.; Gomez Vitale, P. F.; Kleinfeller, J.; Marin, J.; Rodriguez Martino, J.; Rodriguez Rojo, J.; Sato, R.; Squartini, R.] Observ Pierre Auger, Malargue, Argentina.
[Avila, G.; Gomez Vitale, P. F.] Comis Nacl Energia Atom, Malargue, Argentina.
[Badescu, A. M.; Fratu, O.] Univ Politehn Bucuresti, Bucharest, Romania.
[Balzer, M.; Gemmeke, H.; Kleifges, M.; Kroemer, O.; Kunka, N.; Menshikov, A.; Ruehle, C.; Schmidt, A.; Weber, M.; Zhu, Y.] Karlsruhe Inst Technol, Inst Prozessdatenverarbeitung & Elekt, Karlsruhe, Germany.
[Barber, K. B.; Bellido, J. A.; Clay, R. W.; Cooper, M. J.; Dawson, B. R.; Harrison, T. A.; Herve, A. E.; Hill, G. C.; Holmes, V. C.; Sorokin, J.; Wahrlich, P.; Whelan, B. J.] Univ Adelaide, Adelaide, SA, Australia.
[Barbosa, A. F.; Diaz Castro, M. L.; dos Anjos, J. C.; Maurizio, D.; Shellard, R. C.] Ctr Brasileiro Pesquisas Fis, Rio De Janeiro, RJ, Brazil.
[Bardenet, R.; Cordier, A.; Dagoret-Campagne, S.; Garcia-Gamez, D.; Kegl, B.; Louedec, K.; Monnier Ragaigne, D.; Urban, M.] Univ Paris 11, CNRS, IN2P3, LAL, Paris, France.
[Barroso, S. L. C.] Univ Estadual Sudoeste Bahia, Vitoria Da Conquista, BA, Brazil.
[Baeuml, J.; Bluemer, H.; Daumiller, K.; Engel, R.; Gonzalez, J. G.; Haungs, A.; Heck, D.; Huege, T.; Keilhauer, B.; Klages, H. O.; Kleinfeller, J.; Mathes, H. J.; Maurel, D.; Oehlschlaeger, J.; Pierog, T.; Porcelli, A.; Roth, M.; Schieler, H.; Schroeder, F.; Smida, R.; Szuba, M.; Ulrich, R.; Unger, M.; Weindl, A.; Werner, F.; Will, M.; Wommer, M.] Karlsruhe Inst Technol, Inst Kernphys, Karlsruhe, Germany.
[Becker, K. H.; Bleve, C.; Kampert, K. H.; Krohm, N.; Kruppke-Hansen, D.; Neuser, J.; Niemietz, L.; Nierstenhoefer, N.; Querchfeld, S.; Rautenberg, J.; Sarkar, B.; Tascau, O.; Zimbres Silva, M.] Berg Univ Wuppertal, Wuppertal, Germany.
[Belletoile, A.; Dallier, R.; Lautridou, P.; Maller, J.; Marin, V.; Martin, L.; Ravel, O.; Revenu, B.] Univ Nantes, CNRS, IN2P3, Ecole Mines Nantes,SUBATECH, F-44035 Nantes, France.
[Biermann, P. L.; Caramete, L.; Curutiu, A.; Dutan, I.] Max Planck Inst Radioastron, Bonn, Germany.
[Blanco, M.; del Peral, L.; Pacheco, N.; Rodriguez-Frias, M. D.; Ros, G.] Univ Alcala de Henares, Alcala De Henares, Madrid, Spain.
[Bohacova, M.; Chudoba, J.; Ebr, J.; Hrabovsky, M.; Mandat, D.; Necesal, P.; Nozka, L.; Palatka, M.; Pech, M.; Prouza, M.; Ridky, J.; Schovancova, J.; Schovanek, P.; Tomankova, L.; Travnicek, P.; Vicha, J.] Acad Sci Czech Republic, Inst Phys, Prague, Czech Republic.
[Boncioli, D.; del Rio, M.; Di Giulio, C.; Matthiae, G.; Salina, G.; Verzi, V.] Univ Roma Tor Vergata, I-00173 Rome, Italy.
[Boncioli, D.; del Rio, M.; Di Giulio, C.; Matthiae, G.; Salina, G.; Verzi, V.] Sezione Ist Nazl Fis Nucl, Rome, Italy.
[Bonifazi, C.; de Mello Neto, J. R. T.; Lyberis, H.; Santos, E. M.] Univ Fed Rio de Janeiro, Inst Fis, Rio De Janeiro, RJ, Brazil.
[Borodai, N.; Homola, P.; Pekala, J.; Stasielak, J.; Wilczynska, B.; Wilczynski, H.] Inst Nucl Phys PAN, Krakow, Poland.
[Brack, J.; Dorofeev, A.; Fracchiolla, C. E.; Gookin, B.; Harton, J. L.; Mostafa, M.; Petrov, Y.; Salesa Greus, F.; Thomas, D.] Colorado State Univ, Ft Collins, CO 80523 USA.
[Brancus, I.; Saftoiu, A.; Toma, G.] Horia Hulubei Natl Inst Phys & Nucl Engn, Bucharest, Romania.
[Brown, W. C.] Colorado State Univ, Pueblo, CO USA.
[Bruijn, R.; Cook, H.; Knapp, J.; Lu, L.; Watson, A. A.] Univ Leeds, Sch Phys & Astron, Leeds LS2 9JT, W Yorkshire, England.
[Buchholz, P.; Froehlich, U.; Kuempel, D.; Niechciol, M.; Pontz, M.; Risse, M.; Settimo, M.; Tcaciuc, R.; Younk, P.; Ziolkowski, M.] Univ Siegen, Siegen, Germany.
[Bueno, A.; Gascon Bravo, A.; Lozano Bahilo, J.; Molina-Bueno, L.; Navarro, J. L.; Navas, S.; Zamorano Garcia, B.] Univ Granada, Granada, Spain.
[Bueno, A.; Gascon Bravo, A.; Lozano Bahilo, J.; Molina-Bueno, L.; Navarro, J. L.; Navas, S.; Zamorano Garcia, B.] CAFPE, Granada, Spain.
[Burton, R. E.; Covault, C. E.; Ferguson, A. P.; LaHurd, D.] Case Western Reserve Univ, Cleveland, OH 44106 USA.
[Caballero-Mora, K. S.; Cheng, S. H.; Coutu, S.; Criss, A.; Sommers, P.; Whelan, B. J.] Penn State Univ, University Pk, PA 16802 USA.
[Caccianiga, B.; Collica, L.; Miramonti, L.; Rivera, H.; Scherini, V.] Univ Milan, Milan, Italy.
[Caccianiga, B.; Collica, L.; Miramonti, L.; Rivera, H.; Scherini, V.] Sezione Ist Nazl Fis Nucl, Milan, Italy.
[Caruso, R.; De Domenico, M.; Garilli, G.; Insolia, A.; Italiano, A.; Pirronello, V.; Scuderi, M.; Trovato, E.] Univ Catania, Catania, Italy.
[Caruso, R.; De Domenico, M.; Garilli, G.; Insolia, A.; Italiano, A.; Pirronello, V.; Scuderi, M.; Trovato, E.] Sezione Ist Nazl Fis Nucl, Catania, Italy.
[Catalano, O.; La Rosa, G.; Maccarone, M. C.; Segreto, A.] Ist Astrofis Spaziale & Fis Cosm Palermo INAF, Palermo, Italy.
[Chirinos Diaz, J.; Dhital, N.; Fick, B.; Kieckhafer, R. M.; Nitz, D.; Yapici, T.] Michigan Technol Univ, Houghton, MI 49931 USA.
[Coppens, J.; de Jong, S. J.; Falcke, H.; Grebe, S.; Hoerandel, J. R.; Jansen, S.; Nelles, A.; Schoorlemmer, H.; Timmermans, C.] NIKHEF H, NL-1009 DB Amsterdam, Netherlands.
[Cronin, J.; Facal San Luis, P.; Fang, K.; Hollon, N.; Ionita, F.; Kotera, K.; Monasor, M.; Olinto, A.; Privitera, P.; Rouille-d'Orfeuil, B.; Williams, C.; Yamamoto, T.; Zhou, J.] Univ Chicago, Enrico Fermi Inst, Chicago, IL 60637 USA.
[Dasso, S.; Rovero, A. C.; Supanitsky, A. D.] CONICET UBA, Inst Astron & Fis Espacio, Buenos Aires, DF, Argentina.
[Dasso, S.; Guardincerri, Y.; Masias Meza, J. J.; Piegaia, R.; Pieroni, P.; Tiffenberg, J.] Univ Buenos Aires, FCEyN, Dept Fis, RA-1053 Buenos Aires, DF, Argentina.
[de Almeida, R. M.] Univ Fed Fluminense, EEIMVR, Volta Redonda, RJ, Brazil.
[De La Vega, G.; Garcia, B.; Gitto, J.; Videla, M.] Natl Technol Univ, Fac Mendoza CONICET CNEA, Mendoza, Argentina.
[de Souza, V.; Todero Peixoto, C. J.] Univ Sao Paulo, Inst Fis, Sao Carlos, SP, Brazil.
[de Vries, K. D.; Docters, W.; Fraenkel, E. D.; Messina, S.; Scholten, O.; van den Berg, A. M.] Univ Groningen, Kernfys Versneller Inst, Groningen, Netherlands.
[Deligny, O.; Dong, P. N.; Lhenry-Yvon, I.; Lyberis, H.; Martraire, D.; Salamida, F.; Suomijaervi, T.] Univ Paris 11, CNRS, IN2P3, IPNO, F-91405 Orsay, France.
[Di Giulio, C.; Petrera, S.; Rizi, V.] Univ Aquila, I-67100 Laquila, Italy.
[Grillo, A. F.] Ist Nazl Fis Nucl, Lab Nazl Gran Sasso, Laquila, Italy.
[Diep, P. N.; Dong, P. N.; Nhung, P. T.; Thao, N. T.] Inst Nucl Sci & Technol, Hanoi, Vietnam.
[Erdmann, M.; Fliescher, S.; Hebbeker, T.; Kuempel, D.; Meurer, C.; Mueller, G.; Plum, M.; Scharf, N.; Schiffer, P.; Stephan, M.; Walz, D.; Weidenhaupt, K.; Winchen, T.] Rhein Westfal TH Aachen, Phys Inst A3, Aachen, Germany.
[Falcke, H.] ASTRON, Dwingeloo, Netherlands.
[Filipcic, A.; Veberic, D.; Zavrtanik, D.; Zavrtanik, M.] Jozef Stefan Inst, Ljubljana, Slovenia.
[Filipcic, A.; Stanic, S.; Veberic, D.; Zavrtanik, D.; Zavrtanik, M.] Univ Nova Gorica, Lab Astroparticle Phys, Nova Gorica, Slovenia.
[Gambetta, S.; Pesce, R.; Petrolini, A.] Univ Genoa, Dipartimento Fis, Genoa, Italy.
[Gambetta, S.; Pesce, R.; Petrolini, A.] Ist Nazl Fis Nucl, I-16146 Genoa, Italy.
[Giller, M.; 'Smiallkowski, A.; Szadkowski, Z.; Tkaczyk, W.; Wieczorek, G.] Univ Lodz, PL-90131 Lodz, Poland.
[Gold, M. S.; Lauer, R.; Matthews, J. A. J.] Univ New Mexico, Albuquerque, NM 87131 USA.
[Horvath, P.; Hrabovsky, M.; Rossler, T.] Palacky Univ, RCPTM, CR-77147 Olomouc, Czech Republic.
[Karhan, P.; Nosek, D.] Charles Univ Prague, Fac Math & Phys, Inst Particle & Nucl Phys, Prague, Czech Republic.
[Keivani, A.; Matthews, J.; Shadkam, A.; Sutherland, M. S.; Yuan, G.] Louisiana State Univ, Baton Rouge, LA 70803 USA.
[Kulbartz, J. K.; Schiffer, P.; Sigl, G.; van Vliet, A.] Univ Hamburg, Hamburg, Germany.
[Leao, M. S. A. B.; Leigui de Oliveira, M. A.; Moura, C. A.] Univ Fed ABC, Santo Andre, SP, Brazil.
[Lopez, R.; Martinez Bravo, O.; Moreno, E.; Pelayo, R.; Salazar, H.; Varela, E.] Benemerita Univ Autonoma Puebla, Puebla, Mexico.
[Marquez Falcon, H. R.; Villasenor, L.] Univ Michoacana, Morelia, Michoacan, Mexico.
[Martinez, H.; Zepeda, A.] IPN CINVESTAV, Ctr Invest & Estudios Avanzados, Mexico City, DF, Mexico.
[Mertsch, P.; Sarkar, S.] Univ Oxford, Rudolf Peierls Ctr Theoret Phys, Oxford, England.
[Meyhandan, R.] Univ Hawaii, Honolulu, HI 96822 USA.
[Micheletti, M. I.] UNR, CONICET, Inst Fis Rosario IFIR, Rosario, Santa Fe, Argentina.
[Micheletti, M. I.] UNR, Fac Ciencias Bioquim & Farmaceut, Rosario, Santa Fe, Argentina.
[Pallotta, J.; Quel, E. J.; Ristori, P.] CITEDEF, Ctr Invest Laseres& Aplicac, Buenos Aires, DF, Argentina.
[Pastor, S.] Univ Valencia, CSIC, Inst Fis Corpuscular, Valencia, Spain.
[Paul, T.; Srivastava, Y. N.; Swain, J.; Widom, A.] Northeastern Univ, Boston, MA 02115 USA.
[Pepe, I. M.] Univ Fed Bahia, Salvador, BA, Brazil.
[Petermann, E.; Snow, G. R.] Univ Nebraska, Lincoln, NE USA.
[Sarazin, F.; Schuster, D.; Wiencke, L.] Colorado Sch Mines, Golden, CO 80401 USA.
[Sima, O.] Univ Bucharest, Dept Phys, Bucharest, Romania.
[Spinka, H.] Argonne Natl Lab, Argonne, IL 60439 USA.
[Younk, P.] Los Alamos Natl Lab, Los Alamos, NM USA.
RP Abreu, P (reprint author), Univ Tecn Lisboa, LIP, Lisbon, Portugal.
RI Rodriguez Frias, Maria /A-7608-2015; Inst. of Physics, Gleb
Wataghin/A-9780-2017; De Mitri, Ivan/C-1728-2017; Rodriguez Fernandez,
Gonzalo/C-1432-2014; Nosek, Dalibor/F-1129-2017; Moura Santos,
Edivaldo/K-5313-2016; Gouffon, Philippe/I-4549-2012; de Almeida,
Rogerio/L-4584-2016; De Domenico, Manlio/B-5826-2014; Abreu,
Pedro/L-2220-2014; Navas, Sergio/N-4649-2014; Blanco,
Francisco/F-1131-2015; Sao Carlos Institute of Physics,
IFSC/USP/M-2664-2016; Conceicao, Ruben/L-2971-2014; Bueno,
Antonio/F-3875-2015; Beatty, James/D-9310-2011; Bonino,
Raffaella/S-2367-2016; Espadanal, Joao/I-6618-2015; De Donato,
Cinzia/J-9132-2015; Vazquez, Jose Ramon/K-2272-2015; Martello,
Daniele/J-3131-2012; Insolia, Antonio/M-3447-2015; Petrolini,
Alessandro/H-3782-2011; de Mello Neto, Joao/C-5822-2013; Lozano-Bahilo,
Julio/F-4881-2016; scuderi, mario/O-7019-2014; zas, enrique/I-5556-2015;
Arqueros, Fernando/K-9460-2014; Guarino, Fausto/I-3166-2012; Brogueira,
Pedro/K-3868-2012; Alves Batista, Rafael/K-6642-2012; Dutan,
Ioana/C-2337-2011; Sima, Octavian/C-3565-2011; Torralba Elipe,
Guillermo/A-9524-2015; Di Giulio, Claudio/B-3319-2015; Albuquerque,
Ivone/H-4645-2012; Parente, Gonzalo/G-8264-2015; Alvarez-Muniz,
Jaime/H-1857-2015; Valino, Ines/J-8324-2012; Carvalho Jr.,
Washington/H-9855-2015; Travnicek, Petr/G-8814-2014; Smida,
Radomir/G-6314-2014; Ridky, Jan/H-6184-2014; Chudoba, Jiri/G-7737-2014;
Horvath, Pavel/G-6334-2014; Garcia Pinto, Diego/J-6724-2014; Pastor,
Sergio/J-6902-2014; Rosado, Jaime/K-9109-2014; Espirito Santo, Maria
Catarina/L-2341-2014; Pimenta, Mario/M-1741-2013; Ros,
German/L-4764-2014; Yushkov, Alexey/A-6958-2013; Bleve,
Carla/J-2521-2012; Falcke, Heino/H-5262-2012; Fauth,
Anderson/F-9570-2012; Sarkar, Subir/G-5978-2011; Caramete,
Laurentiu/C-2328-2011; Nierstenhofer, Nils/H-3699-2013; Chinellato,
Carola Dobrigkeit /F-2540-2011; Badescu, Alina/B-6087-2012; de souza,
Vitor/D-1381-2012; Ebr, Jan/H-8319-2012; Anjos, Joao/C-8335-2013;
Goncalves, Patricia /D-8229-2013; Assis, Pedro/D-9062-2013; Tome,
Bernardo/J-4410-2013; dos Santos, Eva/N-6351-2013; Todero Peixoto,
Carlos Jose/G-3873-2012; Prouza, Michael/F-8514-2014; Mandat,
Dusan/G-5580-2014; Pech, Miroslav/G-5760-2014; Bohacova,
Martina/G-5898-2014; Cazon, Lorenzo/G-6921-2014; Schovanek,
Petr/G-7117-2014; Vicha, Jakub/G-8440-2014
OI Del Peral, Luis/0000-0003-2580-5668; Dembinski,
Hans/0000-0003-3337-3850; Salamida, Francesco/0000-0002-9306-8447;
Ravignani, Diego/0000-0001-7410-8522; Mussa,
Roberto/0000-0002-0294-9071; Ulrich, Ralf/0000-0002-2535-402X; Kampert,
Karl-Heinz/0000-0002-2805-0195; Zamorano, Bruno/0000-0002-4286-2835;
Bonino, Raffaella/0000-0002-4264-1215; Knapp,
Johannes/0000-0003-1519-1383; La Rosa, Giovanni/0000-0002-3931-2269;
Asorey, Hernan/0000-0002-4559-8785; Rizi, Vincenzo/0000-0002-5277-6527;
Petrera, Sergio/0000-0002-6029-1255; Andringa,
Sofia/0000-0002-6397-9207; Aramo, Carla/0000-0002-8412-3846; Maccarone,
Maria Concetta/0000-0001-8722-0361; Kothandan,
Divay/0000-0001-9048-7518; Castellina, Antonella/0000-0002-0045-2467;
maldera, simone/0000-0002-0698-4421; Matthews,
James/0000-0002-1832-4420; Mertsch, Philipp/0000-0002-2197-3421;
Marsella, Giovanni/0000-0002-3152-8874; Gomez Berisso,
Mariano/0000-0001-5530-0180; Catalano, Osvaldo/0000-0002-9554-4128;
Segreto, Alberto/0000-0001-7341-6603; Aglietta,
Marco/0000-0001-8354-5388; Rodriguez Frias, Maria /0000-0002-2550-4462;
De Mitri, Ivan/0000-0002-8665-1730; Rodriguez Fernandez,
Gonzalo/0000-0002-4683-230X; Nosek, Dalibor/0000-0001-6219-200X; de
Jong, Sijbrand/0000-0002-3120-3367; Sigl, Guenter/0000-0002-4396-645X;
Cataldi, Gabriella/0000-0001-8066-7718; Navarro Quirante, Jose
Luis/0000-0002-9915-1735; Mantsch, Paul/0000-0002-8382-7745; Moura
Santos, Edivaldo/0000-0002-2818-8813; Gouffon,
Philippe/0000-0001-7511-4115; de Almeida, Rogerio/0000-0003-3104-2724;
De Domenico, Manlio/0000-0001-5158-8594; Abreu,
Pedro/0000-0002-9973-7314; Navas, Sergio/0000-0003-1688-5758; Blanco,
Francisco/0000-0003-4332-434X; Conceicao, Ruben/0000-0003-4945-5340;
Bueno, Antonio/0000-0002-7439-4247; Beatty, James/0000-0003-0481-4952;
Espadanal, Joao/0000-0002-1301-8061; De Donato,
Cinzia/0000-0002-9725-1281; Vazquez, Jose Ramon/0000-0001-9217-5219;
Martello, Daniele/0000-0003-2046-3910; Insolia,
Antonio/0000-0002-9040-1566; Petrolini, Alessandro/0000-0003-0222-7594;
de Mello Neto, Joao/0000-0002-3234-6634; Lozano-Bahilo,
Julio/0000-0003-0613-140X; scuderi, mario/0000-0001-9026-5317; zas,
enrique/0000-0002-4430-8117; Arqueros, Fernando/0000-0002-4930-9282;
Guarino, Fausto/0000-0003-1427-9885; Brogueira,
Pedro/0000-0001-6069-4073; Alves Batista, Rafael/0000-0003-2656-064X;
Torralba Elipe, Guillermo/0000-0001-8738-194X; Di Giulio,
Claudio/0000-0002-0597-4547; Albuquerque, Ivone/0000-0001-7328-0136;
Parente, Gonzalo/0000-0003-2847-0461; Alvarez-Muniz,
Jaime/0000-0002-2367-0803; Valino, Ines/0000-0001-7823-0154; Carvalho
Jr., Washington/0000-0002-2328-7628; Ridky, Jan/0000-0001-6697-1393;
Horvath, Pavel/0000-0002-6710-5339; Garcia Pinto,
Diego/0000-0003-1348-6735; Rosado, Jaime/0000-0001-8208-9480; Espirito
Santo, Maria Catarina/0000-0003-1286-7288; Pimenta,
Mario/0000-0002-2590-0908; Ros, German/0000-0001-6623-1483; Falcke,
Heino/0000-0002-2526-6724; Fauth, Anderson/0000-0001-7239-0288; Sarkar,
Subir/0000-0002-3542-858X; Chinellato, Carola Dobrigkeit
/0000-0002-1236-0789; Ebr, Jan/0000-0001-8807-6162; Goncalves, Patricia
/0000-0003-2042-3759; Assis, Pedro/0000-0001-7765-3606; Tome,
Bernardo/0000-0002-7564-8392; dos Santos, Eva/0000-0002-0474-8863;
Todero Peixoto, Carlos Jose/0000-0003-3669-8212; Prouza,
Michael/0000-0002-3238-9597; Cazon, Lorenzo/0000-0001-6748-8395;
FU Comision Nacional de Energia Atomica; Fundacion Antorchas; Gobierno De
La Provincia de Mendoza; Municipalidad de Malargue; NDM Holdings; Valle
Las Lenas; Australian Research Council; Conselho Nacional de
Desenvolvimento Cientifico e Tecnologico (CNPq); Financiadora de Estudos
e Projetos (FINEP); Fundacao de Amparo a Pesquisa do Estado de Rio de
Janeiro (FAPERJ); Fundacao de Amparo a Pesquisa do Estado de Sao Paulo
(FAPESP); Ministerio de Ciencia e Tecnologia (MCT), Brazil; AVCR
[AV0Z10100502, AV0Z10100522]; GAAV [KJB100100904]; MSMT-CR [LA08016,
LG11044, MEB111003, MSM0021620859, LA08015]; TACR, Czech Republic
[TA01010517]; Centre de Calcul IN2P3/CNRS; Centre National de la
Recherche Scientifique (CNRS); Conseil Regional Ile-de-France;
Departement Physique Nucleaire et Corpusculaire (PNC-IN2P3/CNRS);
Departement Sciences de l'Univers (SDU-INSU/CNRS), France;
Bundesministerium fur Bildung und Forschung (BMBF); Deutsche
Forschungsgemeinschaft (DFG); Finanzministerium Baden-Wurttemberg;
Helmholtz-Gemeinschaft Deutscher Forschungszentren (HGF); Ministerium
fur Wissenschaft und Forschung; Nordrhein-Westfalen; Ministerium fur
Wissenschaft; Forschung und Kunst; Baden-Wurttemberg, Germany; Istituto
Nazionale di Fisica Nucleare (INFN); Ministero dell'Istruzione,
dell'Universita e della Ricerca (MIUR), Italy; Consejo Nacional de
Ciencia y Tecnologia (CONACYT), Mexico; Ministerie van Onderwijs,
Cultuur en Wetenschap; Nederlandse Organisatie voor Wetenschappelijk
Onderzoek (NWO); Stichting voor Fundamenteel Onderzoek der Materie
(FOM), Netherlands; Ministry of Science and Higher Education, Poland [N
N202 200239, N N202 207238]; Portuguese national funds; FEDER funds
within COMPETE - Programa Operacional Factores de Competitividade
through Fundacao para a Ciencia e a Tecnologia, Portugal; Romanian
Authority for Scientific Research, UEFICDI, Romania [Ctr.Nr.1/ASPERA2
ERA-NET]; Ministry for Higher Education, Science, and Technology;
Slovenian Research Agency, Slovenia; Comunidad de Madrid; FEDER funds;
Ministerio de Ciencia e Innovacion and Consolider-Ingenio (CPAN), Xunta
de Galicia, Spain; Science and Technology Facilities Council, United
Kingdom; Department of Energy [DE-AC02-07CH11359, DE-FR02-04ER41300];
National Science Foundation [0450696]; Grainger Foundation USA;
NAFOSTED, Vietnam; Marie Curie-IRSES/EPLANET, European Particle Physics
Latin American Network, European Union 7th Framework Program
[PIRSES-2009-GA-246806]; UNESCO
FX We are very grateful to the following agencies and organizations for
financial support: Comision Nacional de Energia Atomica, Fundacion
Antorchas, Gobierno De La Provincia de Mendoza, Municipalidad de
Malargue, NDM Holdings, and Valle Las Lenas, in gratitude for their
continuing cooperation over land access, Argentina; the Australian
Research Council; Conselho Nacional de Desenvolvimento Cientifico e
Tecnologico (CNPq), Financiadora de Estudos e Projetos (FINEP), Fundacao
de Amparo a Pesquisa do Estado de Rio de Janeiro (FAPERJ), Fundacao de
Amparo a Pesquisa do Estado de Sao Paulo (FAPESP), Ministerio de Ciencia
e Tecnologia (MCT), Brazil; AVCR AV0Z10100502 and AV0Z10100522, GAAV
KJB100100904, MSMT-CR LA08016, LG11044, MEB111003, MSM0021620859,
LA08015 and TACR TA01010517, Czech Republic; Centre de Calcul
IN2P3/CNRS, Centre National de la Recherche Scientifique (CNRS), Conseil
Regional Ile-de-France, Departement Physique Nucleaire et Corpusculaire
(PNC-IN2P3/CNRS), Departement Sciences de l'Univers (SDU-INSU/CNRS),
France; Bundesministerium fur Bildung und Forschung (BMBF), Deutsche
Forschungsgemeinschaft (DFG), Finanzministerium Baden-Wurttemberg,
Helmholtz-Gemeinschaft Deutscher Forschungszentren (HGF), Ministerium
fur Wissenschaft und Forschung, Nordrhein-Westfalen, Ministerium fur
Wissenschaft, Forschung und Kunst, Baden-Wurttemberg, Germany; Istituto
Nazionale di Fisica Nucleare (INFN), Ministero dell'Istruzione,
dell'Universita e della Ricerca (MIUR), Italy; Consejo Nacional de
Ciencia y Tecnologia (CONACYT), Mexico; Ministerie van Onderwijs,
Cultuur en Wetenschap, Nederlandse Organisatie voor Wetenschappelijk
Onderzoek (NWO), Stichting voor Fundamenteel Onderzoek der Materie
(FOM), Netherlands; Ministry of Science and Higher Education, grant Nos.
N N202 200239 and N N202 207238, Poland; Portuguese national funds and
FEDER funds within COMPETE - Programa Operacional Factores de
Competitividade through Fundacao para a Ciencia e a Tecnologia,
Portugal; Romanian Authority for Scientific Research, UEFICDI,
Ctr.Nr.1/ASPERA2 ERA-NET, Romania; Ministry for Higher Education,
Science, and Technology, Slovenian Research Agency, Slovenia; Comunidad
de Madrid, FEDER funds, Ministerio de Ciencia e Innovacion and
Consolider-Ingenio 2010 (CPAN), Xunta de Galicia, Spain; Science and
Technology Facilities Council, United Kingdom; Department of Energy,
Contract Nos. DE-AC02-07CH11359, DE-FR02-04ER41300, National Science
Foundation, grant No. 0450696, The Grainger Foundation USA; NAFOSTED,
Vietnam; Marie Curie-IRSES/EPLANET, European Particle Physics Latin
American Network, European Union 7th Framework Program, grant No.
PIRSES-2009-GA-246806; and UNESCO.
NR 24
TC 14
Z9 15
U1 4
U2 90
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 2041-8205
J9 ASTROPHYS J LETT
JI Astrophys. J. Lett.
PD JAN 1
PY 2013
VL 762
IS 1
AR L13
DI 10.1088/2041-8205/762/1/L13
PG 8
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 056KS
UT WOS:000312488400013
ER
PT J
AU Whalen, DJ
Fryer, CL
Holz, DE
Heger, A
Woosley, SE
Stiavelli, M
Even, W
Frey, LH
AF Whalen, Daniel J.
Fryer, Chris L.
Holz, Daniel E.
Heger, Alexander
Woosley, S. E.
Stiavelli, Massimo
Even, Wesley
Frey, Lucille H.
TI SEEING THE FIRST SUPERNOVAE AT THE EDGE OF THE UNIVERSE WITH JWST
SO ASTROPHYSICAL JOURNAL LETTERS
LA English
DT Article
DE early universe; galaxies: high-redshift; hydrodynamics; radiative
transfer; stars: early-type; supernovae: general
ID PAIR-INSTABILITY SUPERNOVAE; POPULATION III STARS; SHOCK BREAKOUT;
PRIMORDIAL SUPERNOVAE; MASSIVE STARS; LIGHT CURVES; EVOLUTION; BINARIES;
REDSHIFT
AB The first stars ended the cosmic dark ages and created the first heavy elements necessary for the formation of planets and life. The properties of these stars remain uncertain, and it may be decades before individual Population III (Pop III) stars are directly observed. Their masses, however, can be inferred from their supernova explosions, which may soon be found in both deep-field surveys by the James Webb Space Telescope (JWST) and in all-sky surveys by the Wide Field Infrared Survey Telescope (WFIRST). We have performed radiation hydrodynamical simulations of the near-infrared signals of Pop III pair-instability supernovae in realistic circumstellar environments with Lyman absorption by the neutral intergalactic medium. We find that JWST and WFIRST will detect these explosions out to z similar to 30 and 20, respectively, unveiling the first generation of stars in the universe.
C1 [Whalen, Daniel J.] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA.
[Fryer, Chris L.] Los Alamos Natl Lab, CCS 2, Los Alamos, NM 87545 USA.
[Holz, Daniel E.] Univ Chicago, Dept Phys, Enrico Fermi Inst, Chicago, IL 60637 USA.
[Holz, Daniel E.] Univ Chicago, Kavli Inst Cosmol Phys, Chicago, IL 60637 USA.
[Heger, Alexander] Monash Univ, Monash Ctr Astrophys, Clayton, Vic 3800, Australia.
[Woosley, S. E.] Univ Calif Santa Cruz, Dept Astron & Astrophys, Santa Cruz, CA 95064 USA.
[Stiavelli, Massimo] Space Telescope Sci Inst, Baltimore, MD 21218 USA.
[Even, Wesley; Frey, Lucille H.] Los Alamos Natl Lab, XTD 6, Los Alamos, NM 87545 USA.
[Frey, Lucille H.] Univ New Mexico, Dept Comp Sci, Albuquerque, NM 87131 USA.
RP Whalen, DJ (reprint author), Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA.
OI Frey, Lucille/0000-0002-5478-2293; Even, Wesley/0000-0002-5412-3618
FU Bruce and Astrid McWilliams Center for Cosmology at Carnegie Mellon
University; National Science Foundation [PHY-1151836, AST 0909129]; US
Department of Energy [DE-FC02-01ER41176, FC02-09ER41618,
DE-FG02-87ER40328]; NASA Theory Program [NNX09AK36G]; NASA JWST
[NAG5-12458]; National Nuclear Security Administration of the U.S.
Department of Energy at Los Alamos National Laboratory
[DE-AC52-06NA25396]
FX The authors thank the anonymous referee, whose comments improved the
quality of this Letter. D.J.W. was supported by the Bruce and Astrid
McWilliams Center for Cosmology at Carnegie Mellon University. D. E. H.
acknowledges support from the National Science Foundation CAREER grant
PHY-1151836. A. H. was supported by the US Department of Energy under
contracts DE-FC02-01ER41176, FC02-09ER41618 (SciDAC), and
DE-FG02-87ER40328. S. E. W. was supported by the National Science
Foundation grant AST 0909129 and the NASA Theory Program grant
NNX09AK36G. M. S. thanks Marcia Rieke for making available the NIRCam
filter curves, and was partially supported by NASA JWST grant
NAG5-12458. Work at LANL was done 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 29
TC 37
Z9 37
U1 1
U2 11
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 2041-8205
J9 ASTROPHYS J LETT
JI Astrophys. J. Lett.
PD JAN 1
PY 2013
VL 762
IS 1
AR L6
DI 10.1088/2041-8205/762/1/L6
PG 5
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 056KS
UT WOS:000312488400006
ER
PT J
AU Zhang, L
Tong, HM
Garewal, M
Ren, G
AF Zhang, Lei
Tong, Huimin
Garewal, Mark
Ren, Gang
TI Optimized negative-staining electron microscopy for lipoprotein studies
SO BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS
LA English
DT Review
DE Protein structure; Lipoprotein structure; Electron microscopy;
Negative-staining; Optimized negative-staining protocol;
Individual-particle electron tomography
ID HIGH-DENSITY-LIPOPROTEIN; ESTER TRANSFER PROTEIN; APOLIPOPROTEIN-A-I;
LECITHIN-CHOLESTEROL ACYLTRANSFERASE; LIMPET HEMOCYANIN KLH;
LIPID-BINDING; VITREOUS ICE; CRYOELECTRON MICROSCOPY; PHOSPHOTUNGSTIC
ACID; STRUCTURAL-ANALYSIS
AB Background: Negative-staining (NS), a rapid, simple and conventional technique of electron microscopy (EM), has been commonly used to initially study the morphology and structure of proteins for half a century. Certain NS protocols however can cause artifacts, especially for structurally flexible or lipid-related proteins, such as lipoproteins. Lipoproteins were often observed in the form of rouleau as lipoprotein particles appeared to be stacked together by conventional NS protocols. The flexible components of lipoproteins, i.e. lipids and amphipathic apolipoproteins, resulted in the lipoprotein structure being sensitive to the NS sample preparation parameters, such as operational procedures, salt concentrations, and the staining reagents.
Scope of review: The most popular NS protocols that have been used to examine lipoprotein morphology and structure were reviewed.
Major conclusions: The comparisons show that an optimized NS (OpNS) protocol can eliminate the rouleau artifacts of lipoproteins, and that the lipoproteins are similar in size and shape as statistically measured from two EM methods, OpNS and cryo-electron microscopy (cryo-EM). OpNS is a high-throughput, high-contrast and high-resolution (near 1 nm, but rarely better than 1 nm) method which has been used to discover the mechanics of a small protein, 53 kDa cholesterol ester transfer protein (CETP), and the structure of an individual particle of a single protein by individual-particle electron tomography (IPET), i.e. a 14 angstrom-resolution IgG antibody three-dimensional map.
General significance: It is suggested that OpNS can be used as a general protocol to study the structure of proteins, especially highly dynamic proteins with equilibrium-fluctuating structures. Published by Elsevier B.V.
C1 [Zhang, Lei; Tong, Huimin; Garewal, Mark; Ren, Gang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Ren, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM gren@lbl.gov
RI Foundry, Molecular/G-9968-2014; Zhang, Lei/G-6427-2012
OI Zhang, Lei/0000-0002-4880-824X
FU Office of Science, Office of Basic Energy Sciences of the United States
Department of Energy [DE-AC02-05CH11231]; National Heart, Lung, And
Blood Institute of the National Institutes of Health [R01HL115153]
FX We thank Mr. Matthew J. Rames for editing comments. This work was
supported by the Office of Science, Office of Basic Energy Sciences of
the United States Department of Energy (contract no. DE-AC02-05CH11231)
and the National Heart, Lung, And Blood Institute of the National
Institutes of Health (no. R01HL115153).
NR 93
TC 11
Z9 11
U1 5
U2 34
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 0304-4165
J9 BBA-GEN SUBJECTS
JI Biochim. Biophys. Acta-Gen. Subj.
PD JAN
PY 2013
VL 1830
IS 1
BP 2150
EP 2159
DI 10.1016/j.bbagen.2012.09.016
PG 10
WC Biochemistry & Molecular Biology; Biophysics
SC Biochemistry & Molecular Biology; Biophysics
GA 056EE
UT WOS:000312470400005
PM 23032862
ER
PT J
AU Surace, C
Archibald, R
Saxena, R
AF Surace, Cecilia
Archibald, Richard
Saxena, Rishu
TI On the use of the polynomial annihilation edge detection for locating
cracks in beam-like structures
SO COMPUTERS & STRUCTURES
LA English
DT Article
DE Cracked cantilever beam; Bending vibration; Mode shapes first
derivative; Discontinuity; Polynomial annihilation edge detection
ID WAVELET-BASED APPROACH; DAMAGE DETECTION; MODE SHAPES; IDENTIFICATION;
FREQUENCY; ROTATION
AB A crack in a structure causes a discontinuity in the first derivative of the mode shapes: On this basis, a numerical method for detecting discontinuities in smooth piecewise functions and their derivatives, based on a polynomial annihilation technique, has been applied to the problem of crack detection and localisation in beam-like structures for which only post-damage mode shapes are available. Using a finite-element model of a cracked beam, the performance of this methodology has been analysed for different crack depths and increasing amounts of noise. Given the crack position, a procedure to estimate its depth is also proposed and corresponding results shown. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Surace, Cecilia] Politecn Torino, Dept Struct Bldg & Geotech Engn, I-10129 Turin, Italy.
[Archibald, Richard] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Saxena, Rishu] Univ Calif San Diego, Dept Math, La Jolla, CA 92093 USA.
RP Surace, C (reprint author), Politecn Torino, Dept Struct Bldg & Geotech Engn, I-10129 Turin, Italy.
EM cecilia.surace@polito.it
RI Archibald, Rick/I-6238-2016
OI Archibald, Rick/0000-0002-4538-9780
NR 28
TC 12
Z9 12
U1 0
U2 14
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0045-7949
J9 COMPUT STRUCT
JI Comput. Struct.
PD JAN
PY 2013
VL 114
BP 72
EP 83
DI 10.1016/j.compstruc.2012.10.008
PG 12
WC Computer Science, Interdisciplinary Applications; Engineering, Civil
SC Computer Science; Engineering
GA 056DC
UT WOS:000312467600007
ER
PT J
AU Houde, S
Todd, A
Sudarshan, A
Flora, JA
Armel, KC
AF Houde, Sebastien
Todd, Annika
Sudarshan, Anant
Flora, June A.
Armel, K. Carrie
TI Real-time Feedback and Electricity Consumption: A Field Experiment
Assessing the Potential for Savings and Persistence
SO ENERGY JOURNAL
LA English
DT Article
DE Feedback Technology; Residential Electricity Consumption; Field
Experiment
ID ENERGY
AB Real-time information feedback delivered via technology has been reported to produce up to 20 percent declines in residential energy consumption. There are however large differences in estimates of the effect of real-time feedback technologies on energy use. In this study, we conduct a field experiment to obtain an estimate of the impact of a real-time feedback technology. Access to feedback leads to an average reduction in household electricity consumption of 5.7 percent. Significant declines persist for up to four weeks. In examining time of day reduction effects, we find that the largest reductions were observed initially at all times of the day but as time passes, morning and evening intervals show larger reductions. We find no convincing evidence that household characteristics explain heterogeneity in our treatment effects; we examine demographics, housing characteristics and psychological variables.
C1 [Houde, Sebastien] Stanford Univ, Dept Management Sci & Engn, Stanford, CA 94305 USA.
[Todd, Annika] Lawrence Berkeley Natl Lab, Berkeley, CA 94703 USA.
[Sudarshan, Anant] Harvard Univ, Harvard Kenney Sch Govt, Cambridge, MA 02138 USA.
[Flora, June A.] Stanford Univ, H STAR Human Sci & Technol Adv Res Inst, Stanford, CA 94305 USA.
[Armel, K. Carrie] Stanford Univ, Precourt Energy Efficiency Ctr, Stanford, CA 94305 USA.
RP Houde, S (reprint author), Stanford Univ, Dept Management Sci & Engn, Stanford, CA 94305 USA.
EM shoude@stanford.edu; ATodd@lbl.gov; anant_sudarshan@hks.harvard.edu;
j.flora@sitia.org; kcarmel@stanford.edu
RI Houde, Sebastien/C-1335-2015
OI Houde, Sebastien/0000-0002-2889-6692
NR 10
TC 11
Z9 11
U1 2
U2 27
PU INT ASSOC ENERGY ECONOMICS
PI CLEVELAND
PA 28790 CHAGRIN BLVD, STE 210, CLEVELAND, OH 44122 USA
SN 0195-6574
J9 ENERG J
JI Energy J.
PY 2013
VL 34
IS 1
BP 87
EP 102
DI 10.5547/01956574.34.1.4
PG 16
WC Economics; Energy & Fuels; Environmental Studies
SC Business & Economics; Energy & Fuels; Environmental Sciences & Ecology
GA 056CP
UT WOS:000312466300004
ER
PT J
AU Balbus, JM
Boxall, ABA
Fenske, RA
McKone, TE
Zeise, L
AF Balbus, John M.
Boxall, Alistair B. A.
Fenske, Richard A.
McKone, Thomas E.
Zeise, Lauren
TI Implications of global climate change for the assessment and management
of human health risks of chemicals in the natural environment
SO ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY
LA English
DT Review
DE Toxicology; Exposure pathway; Risk assessment; Vulnerability
ID SAN-FRANCISCO BAY; POLYCHLORINATED-BIPHENYLS; PARTICULATE MATTER;
AIR-POLLUTION; TEMPERATURE MODIFY; UNITED-STATES; NMMAPS DATA;
HEAT-WAVE; MORTALITY; OZONE
AB Global climate change (GCC) is likely to alter the degree of human exposure to pollutants and the response of human populations to these exposures, meaning that risks of pollutants could change in the future. The present study, therefore, explores how GCC might affect the different steps in the pathway from a chemical source in the environment through to impacts on human health and evaluates the implications for existing risk-assessment and management practices. In certain parts of the world, GCC is predicted to increase the level of exposure of many environmental pollutants due to direct and indirect effects on the use patterns and transport and fate of chemicals. Changes in human behavior will also affect how humans come into contact with contaminated air, water, and food. Dietary changes, psychosocial stress, and coexposure to stressors such as high temperatures are likely to increase the vulnerability of humans to chemicals. These changes are likely to have significant implications for current practices for chemical assessment. Assumptions used in current exposure-assessment models may no longer apply, and existing monitoring methods may not be robust enough to detect adverse episodic changes in exposures. Organizations responsible for the assessment and management of health risks of chemicals therefore need to be more proactive and consider the implications of GCC for their procedures and processes. Environ. Toxicol. Chem. 2013;32:6278. (c) 2012 SETAC
C1 [Balbus, John M.] NIEHS, Bethesda, MD USA.
[Boxall, Alistair B. A.] Univ York, Dept Environm, York YO10 5DD, N Yorkshire, England.
[Fenske, Richard A.] Univ Washington, Sch Publ Hlth, Seattle, WA 98195 USA.
[McKone, Thomas E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Zeise, Lauren] Calif Environm Protect Agcy, Off Environm Hlth Hazard Assessment, Sacramento, CA USA.
RP Balbus, JM (reprint author), NIEHS, Bethesda, MD USA.
EM john.balbus@nih.gov
FU U.S. Department of Energy (DOE) [DE-AC02-05CH11231]; American Chemistry
Council; Conestoga-Rover and Associates; E.I. du Pont de Nemours Co.;
Environ Corp; Exponent; NIEHS Superfund Research Program; National
Oceanic and Atmospheric Administration; National Council for Air and
Stream Improvement; Norwegian Institute for Water Research; Research
Council of Norway; Society of Environ Toxicol Chem; Johnson Foundation
at Wingspread; Unilever; U.S. Department of Interior Natural Resource
Damage Assessment and Restoration Program; U.S. Environmental Protection
Agency; U.S. Fish and Wildlife Service; U.S. Geological Survey
FX This article is the work of an employee or group of employees of the
National Institute of Environmental Health Sciences (NIEHS), National
Institutes of Health (NIH), the California Office of Environmental
Health Hazard Assessment (OEHHA), and the Lawrence Berkeley National
Laboratory, which is operated by the U.S. Department of Energy (DOE)
under contract DE-AC02-05CH11231; however, the statements, opinions, or
conclusions contained here do not necessarily represent the statements,
opinions, or conclusions of the NIEHS, NIH, DOE, U.S. government, OEHHA,
California Environmental Protection Agency, or the state of California.
The authors acknowledge funding for the Society of Environmental
Toxicology and Chemistry international workshop, The Influence of Global
Climate Change, on the Scientific Foundations and Applications of
Environ Toxicol Chem, which was provided by the American Chemistry
Council, Conestoga-Rover and Associates, E.I. du Pont de Nemours & Co.,
Environ Corp, Exponent, NIEHS Superfund Research Program, National
Oceanic and Atmospheric Administration, National Council for Air and
Stream Improvement, Norwegian Institute for Water Research, Research
Council of Norway, Society of Environ Toxicol Chem, Johnson Foundation
at Wingspread, Unilever, U.S. Department of Interior Natural Resource
Damage Assessment and Restoration Program, U.S. Environmental Protection
Agency, U.S. Fish and Wildlife Service, and U.S. Geological Survey. The
authors would like to thank J. Lee of MDB, Inc. for her outstanding
assistance with manuscript preparation and submission.
NR 105
TC 27
Z9 28
U1 5
U2 128
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0730-7268
J9 ENVIRON TOXICOL CHEM
JI Environ. Toxicol. Chem.
PD JAN
PY 2013
VL 32
IS 1
BP 62
EP 78
DI 10.1002/etc.2046
PG 17
WC Environmental Sciences; Toxicology
SC Environmental Sciences & Ecology; Toxicology
GA 057EQ
UT WOS:000312545700009
PM 23147420
ER
PT J
AU Marsh, GE
AF Marsh, Gerald E.
TI The problem of the 'prebiotic and never born proteins'
SO INTERNATIONAL JOURNAL OF ASTROBIOLOGY
LA English
DT Article
DE Protein evolution; RNA-world
ID RNA; CHEMISTRY; EVOLUTION; ENZYMES
AB It has been argued that the limited set of proteins used by life as we know could not have arisen by the process of Darwinian selection from all possible proteins. This probabilistic argument has a number of implicit assumptions that may not be warranted. A variety of considerations are presented to show that the number of amino acid sequences that need to have been sampled during the evolution of proteins is far smaller than assumed by the argument.
C1 [Marsh, Gerald E.] Argonne Natl Lab, Chicago, IL 60615 USA.
EM gemarsh@uchicago.edu
NR 25
TC 1
Z9 1
U1 3
U2 16
PU CAMBRIDGE UNIV PRESS
PI NEW YORK
PA 32 AVENUE OF THE AMERICAS, NEW YORK, NY 10013-2473 USA
SN 1473-5504
J9 INT J ASTROBIOL
JI Int. J. Astrobiol.
PD JAN
PY 2013
VL 12
IS 1
BP 94
EP 98
DI 10.1017/S1473550412000468
PG 5
WC Astronomy & Astrophysics; Biology; Geosciences, Multidisciplinary
SC Astronomy & Astrophysics; Life Sciences & Biomedicine - Other Topics;
Geology
GA 056YE
UT WOS:000312526700013
ER
PT J
AU Burnett, JD
Xu, TH
Sorescu, M
Strohmeier, BR
Sturgeon, J
Gourdon, O
Baroudi, K
Yao, JL
Aitken, JA
AF Burnett, Johanna D.
Xu, Tianhong
Sorescu, Monica
Strohmeier, Brian R.
Sturgeon, Jacqueline
Gourdon, Olivier
Baroudi, Kristen
Yao, Jin-lei
Aitken, Jennifer A.
TI Location and oxidation state of iron in Fe-substituted CuInS2
chalcopyrites
SO JOURNAL OF SOLID STATE CHEMISTRY
LA English
DT Article
DE CuInS2; X-ray powder diffraction; Neutron powder diffraction; XPS;
Mossbauer; Oxidation state
ID X-RAY PHOTOELECTRON; THIN-FILMS; ELECTRONIC-STRUCTURE; SEMICONDUCTORS;
SPECTROSCOPY; SPECTRA; XPS; MN; CUIN1-ZFEZS2; SPINTRONICS
AB CuIn1-xFexS2(x=0-0.30) was synthesized via high-temperature, solid-state synthesis. Phase-pure materials were found in samples where x=0-0.15, after which a secondary phase became apparent. The materials were characterized with the use of X-ray powder diffraction (XRPD), and Reitveld refinement revealed a linear decrease in unit cell volume as the amount of iron substitution increases in accordance with Vegard's Law. Inductively coupled plasma (ICP) confirms that the actual stoichiometry is close to the nominal composition of the materials. The temperature for both the chalcopyrite-to-sphalerite and the sphalerite-to-wurtzite phase transitions decreases with increasing iron substitution for indium. These findings suggest that the Fe is being randomly incorporated into the crystal structure of the CuInS2. X-ray photoelectron spectroscopy (XPS) measurements were used to determine the oxidation state of the ions (Cu1+, In3+, and S2-), and Fe-57 Mossbauer spectroscopy verified that the iron is in the 3(+) oxidation state. Band gaps of the solid solution were estimated to be in the range of 0.70-0.85 eV. Rietveld refinement of neutron diffraction data indicates that the iron is occupying the In site within the chalcopyrite structure. (C) 2012 Elsevier Inc. All rights reserved.
C1 [Burnett, Johanna D.; Baroudi, Kristen; Yao, Jin-lei; Aitken, Jennifer A.] Duquesne Univ, Dept Chem & Biochem, Pittsburgh, PA 15282 USA.
[Xu, Tianhong; Sorescu, Monica] Duquesne Univ, Dept Phys, Pittsburgh, PA 15282 USA.
[Strohmeier, Brian R.; Sturgeon, Jacqueline] RJ Lee Grp Inc, Monroeville, PA 15146 USA.
[Strohmeier, Brian R.] Thermo Fisher Sci, Madison, WI 53711 USA.
[Gourdon, Olivier] Oak Ridge Natl Lab, Spallat Neutron Source, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA.
RP Aitken, JA (reprint author), Duquesne Univ, Dept Chem & Biochem, 600 Forbes Ave, Pittsburgh, PA 15282 USA.
EM aitkenj@duq.edu
RI Yao, Jinlei/D-4977-2012;
OI Aitken, Jennifer/0000-0001-8281-5091
FU Scientific User Facilities Division, Office of Basic Energy Sciences, U.
S. Department of Energy; National Science Foundation (NSF) [DMR-0511444,
DMR-1201729]
FX The authors thank Oak Ridge National Laboratory's (ORNL) Spallation
Neutron Source (SNS) which is sponsored by the Scientific User
Facilities Division, Office of Basic Energy Sciences, U. S. Department
of Energy. POWGEN workshop, IPTS-5857. We also thank Ashfia Huq from
ORNL's SNS for her valuable help. This work has been made possible
through the following grants: National Science Foundation (NSF), Grant
No. DMR-0511444 (providing funds for the X-ray powder diffractometer),
and DMR-1201729.
NR 61
TC 9
Z9 9
U1 1
U2 58
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0022-4596
EI 1095-726X
J9 J SOLID STATE CHEM
JI J. Solid State Chem.
PD JAN
PY 2013
VL 197
BP 279
EP 287
DI 10.1016/j.jssc.2012.08.043
PG 9
WC Chemistry, Inorganic & Nuclear; Chemistry, Physical
SC Chemistry
GA 053NZ
UT WOS:000312281000040
ER
PT J
AU Nichols, EJ
Shi, JWJ
Huq, A
Vogel, SC
Misture, ST
AF Nichols, Eric J.
Shi, Jiawanjun
Huq, Ashfia
Vogel, Sven C.
Misture, Scott T.
TI Controlling structure distortions in 3-layer ferroelectric Aurivillius
oxides
SO JOURNAL OF SOLID STATE CHEMISTRY
LA English
DT Article
DE Aurivillius; Ferroelectric; Photocatalyst; Multiferroic; Octahedral
distortion
ID NEUTRON POWDER DIFFRACTION; CATION DISORDER; VISIBLE-LIGHT;
PHOTOCATALYTIC ACTIVITIES; NIOBATE NANOSHEETS; CRYSTAL-STRUCTURES;
LAYERED TITANATE; THIN-FILMS; PHASES; CA
AB Combined Rietveld refinements of x-ray and neutron powder diffraction data were used to understand the subtle structure distortions in 3-layer Aurivillius oxides that yield off-centering displacements in ferroelectric and multiferroic compositions. Ferroelectric phases including Bi(2)A(2)Ti(3)O(12) (A=La, Pr, Nd, La/Pr, La/Nd, Pr/Nd), Bi(2)A(2)TiNb(2)O(12) (A=Ca/Sr, Sr. and Sr/Ba) and Bi(2)A(2)TiTa(2)O(12) (A=Ca/Sr, and Sr/Ba) were studied to separate the effects of cation size and charge on the structure distortions and properties. A new approach to describing the local coordination around the Ti, Nb, and/or Ta ions is presented, where the oxygen octahedra are characterized as containing kinks in three dimensions. The kink angles follow trends with the A-site ionic radius and the ferroelectric polarization. The driving force for extensive cation site mixing between the Bi and A-site cations has been clearly established, with site mixing required to maintain interlayer bonding. (C) 2012 Elsevier Inc. All rights reserved.
C1 [Nichols, Eric J.; Shi, Jiawanjun; Misture, Scott T.] Alfred Univ, Kazuo Inamori Sch Engn, Alfred, NY 14802 USA.
[Huq, Ashfia] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
[Vogel, Sven C.] Los Alamos Natl Lab, Manuel Lujan Jr Neutron Scattering Ctr, Los Alamos, NM 87545 USA.
RP Misture, ST (reprint author), Alfred Univ, Kazuo Inamori Sch Engn, Alfred, NY 14802 USA.
EM misture@alfred.edu
RI Lujan Center, LANL/G-4896-2012; Huq, Ashfia/J-8772-2013;
OI Huq, Ashfia/0000-0002-8445-9649; Vogel, Sven C./0000-0003-2049-0361
FU National Science Foundation [DMR 0606246]; US Department of Energy
[W-7405-ENG-36]; US Department of Energy, Office of Science, Office of
Basic Energy Sciences [DE-AC02-98CH10886]; Scientific User Facilities
Division, Office of Basic Energy Sciences, US Department of Energy
FX This material is based upon work supported by the National Science
Foundation under Grant no. DMR 0606246. This work has benefited from the
use of the Los Alamos Neutron Science Center (LANSCE) at the Los Alamos
National Laboratory. LANSCE is funded by the US Department of Energy
under Contract W-7405-ENG-36. Use of the National Synchrotron Light
Source, Brookhaven National Laboratory, was supported by the US
Department of Energy, Office of Science, Office of Basic Energy
Sciences, under Contract no. DE-AC02-98CH10886. The research at Oak
Ridge National Laboratory's Spallation Neutron Source was sponsored by
the Scientific User Facilities Division, Office of Basic Energy
Sciences, US Department of Energy.
NR 62
TC 3
Z9 3
U1 3
U2 90
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 0022-4596
J9 J SOLID STATE CHEM
JI J. Solid State Chem.
PD JAN
PY 2013
VL 197
BP 475
EP 482
DI 10.1016/j.jssc.2012.09.025
PG 8
WC Chemistry, Inorganic & Nuclear; Chemistry, Physical
SC Chemistry
GA 053NZ
UT WOS:000312281000068
ER
PT J
AU Curtis, T
Daran, JM
Pronk, JT
Frey, J
Jansson, JK
Robbins-Pianka, A
Knight, R
Schnurer, A
Smets, BF
Smid, EJ
Abee, T
Vicente, M
Zengler, K
AF Curtis, Tom
Daran, Jean-Marc
Pronk, Jack T.
Frey, Joachim
Jansson, Janet K.
Robbins-Pianka, Adam
Knight, Rob
Schnurer, Anna
Smets, Barth F.
Smid, E. J.
Abee, T.
Vicente, Miguel
Zengler, Karsten
TI Crystal ball-2013
SO MICROBIAL BIOTECHNOLOGY
LA English
DT Article
ID ESCHERICHIA-COLI; CELL-DIVISION; LISTERIA-MONOCYTOGENES; YEAST
TRANSFORMATION; PROTEIN; GENOME; MODEL; FTSZ; DNA; RECOMBINATION
C1 [Curtis, Tom] Newcastle Univ, Sch Civil Engn & Geosci, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England.
Delft Univ Technol, Dept Biotechnol, NL-2628 BC Delft, Netherlands.
Kluyver Ctr Genom Ind Fermentat, NL-2628 BC Delft, Netherlands.
[Frey, Joachim] Univ Bern, Inst Vet Bacteriol, CH-3001 Bern, Switzerland.
[Jansson, Janet K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Ecol, Div Earth Sci, Berkeley, CA 94720 USA.
[Knight, Rob] Howard Hughes Med Inst, Boulder, CO 80309 USA.
[Knight, Rob] Univ Colorado, Dept Comp Sci, BioFrontiers Inst, Dept Chem & Biochem, Boulder, CO 80309 USA.
[Schnurer, Anna] Swedish Univ Agr Sci, Dept Microbiol, Bioctr, S-75007 Uppsala, Sweden.
[Smets, Barth F.] Tech Univ Denmark, Dept Environm Engn, DK-2800 Lyngby, Denmark.
[Smid, E. J.; Abee, T.] Wageningen Univ, Food Microbiol Lab, NL-6700 EV Wageningen, Netherlands.
[Vicente, Miguel] CNB CSIC, E-28049 Madrid, Spain.
[Zengler, Karsten] Tech Univ Denmark, Novo Nordisk Fdn, Ctr Biosustainabil, DK-2800 Lyngby, Denmark.
[Zengler, Karsten] Univ Calif San Diego, Dept Bioengn, San Diego, CA 92103 USA.
RP Curtis, T (reprint author), Newcastle Univ, Sch Civil Engn & Geosci, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England.
RI Smets, Barth/A-5076-2014; Knight, Rob/D-1299-2010
OI Smets, Barth/0000-0003-4119-6292;
NR 75
TC 6
Z9 6
U1 0
U2 67
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1751-7907
J9 MICROB BIOTECHNOL
JI Microb. Biotechnol.
PD JAN
PY 2013
VL 6
IS 1
BP 3
EP 16
DI 10.1111/1751-7915.12014
PG 14
WC Biotechnology & Applied Microbiology; Microbiology
SC Biotechnology & Applied Microbiology; Microbiology
GA 058TK
UT WOS:000312656900002
ER
PT J
AU Shao, XM
Lay, EH
Jacobson, AR
AF Shao, Xuan-Min
Lay, Erin H.
Jacobson, Abram R.
TI Reduction of electron density in the night-time lower ionosphere in
response to a thunderstorm
SO NATURE GEOSCIENCE
LA English
DT Article
ID GRAVITY-WAVES; IONIZATION; DISCHARGES
AB Tropospheric thunderstorms have been reported to disturb the lower ionosphere, at altitudes of 65-90 km, by convective atmospheric gravity waves(1-5) and by electric field changes produced by lightning discharges(6-15). Theoretical simulations suggest that lightning electric fields enhance electron attachment to O-2 and reduce electron density in the lower ionosphere(7,8). Owing to the low electron density in the lower ionosphere, active probing of its electron distribution is difficult(16,17), and the various perturbative effects are poorly understood. However, it is now possible to probe the lower ionosphere in a spatially and temporally resolved manner by using remotely detected time waveforms of lightning radio signals(4,5,18,19). Here we report such observations of the night-time ionosphere above a small thunderstorm. We find that electron density in the lower ionosphere decreased in response to lightning discharges. The extent of the reduction is closely related in time and space to the rate of lightning discharges, supporting the idea that the enhanced electron attachment is responsible for the reduction. We conclude that ionospheric electron density variations corresponding to lightning discharges should be considered in future simulations of the ionosphere and the initiation of sprite discharges.
C1 [Shao, Xuan-Min; Lay, Erin H.] Los Alamos Natl Lab, Space & Remote Sensing Grp, Los Alamos, NM 87545 USA.
[Jacobson, Abram R.] Univ Washington, Earth & Space Sci Dept, Seattle, WA 98195 USA.
RP Shao, XM (reprint author), Los Alamos Natl Lab, Space & Remote Sensing Grp, ISR-2,MS D436, Los Alamos, NM 87545 USA.
EM xshao@lanl.gov
OI Lay, Erin/0000-0002-1310-9035
FU Los Alamos National Laboratory by Laboratory Directed Research and
Development project [20110184ER]
FX This research was supported by the Los Alamos National Laboratory by
Laboratory Directed Research and Development project 20110184ER. We
thank P.Colestock and J.Zinn for useful discussions on air chemistry.
NR 30
TC 18
Z9 21
U1 2
U2 23
PU NATURE PUBLISHING GROUP
PI NEW YORK
PA 75 VARICK ST, 9TH FLR, NEW YORK, NY 10013-1917 USA
SN 1752-0894
J9 NAT GEOSCI
JI Nat. Geosci.
PD JAN
PY 2013
VL 6
IS 1
BP 29
EP 33
DI 10.1038/NGEO1668
PG 5
WC Geosciences, Multidisciplinary
SC Geology
GA 058KQ
UT WOS:000312633000023
ER
PT J
AU Bale, HA
Haboub, A
MacDowell, AA
Nasiatka, JR
Parkinson, DY
Cox, BN
Marshall, DB
Ritchie, RO
AF Bale, Hrishikesh A.
Haboub, Abdel
MacDowell, Alastair A.
Nasiatka, James R.
Parkinson, Dilworth Y.
Cox, Brian N.
Marshall, David B.
Ritchie, Robert O.
TI Real-time quantitative imaging of failure events in materials under load
at temperatures above 1,600 degrees C
SO NATURE MATERIALS
LA English
DT Article
ID STRENGTH DISTRIBUTION; FIBER COMPOSITES; MATRIX CRACKING; TOMOGRAPHY
AB Ceramic matrix composites are the emerging material of choice for structures that will see temperatures above similar to 1,500 degrees C in hostile environments, as for example in next-generation gas turbines and hypersonic-flight applications. The safe operation of applications depends on how small cracks forming inside the material are restrained by its microstructure. As with natural tissue such as bone and seashells, the tailored microstructural complexity of ceramic matrix composites imparts them with mechanical toughness, which is essential to avoiding failure. Yet gathering three-dimensional observations of damage evolution in extreme environments has been a challenge. Using synchrotron X-ray computed microtomography, we have fully resolved sequences of microcrack damage as cracks grow under load at temperatures up to 1,750 degrees C. Our observations are key ingredients for the high-fidelity simulations used to compute failure risks under extreme operating conditions.
C1 [Bale, Hrishikesh A.; Ritchie, Robert O.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Haboub, Abdel; MacDowell, Alastair A.; Nasiatka, James R.; Parkinson, Dilworth Y.; Ritchie, Robert O.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Cox, Brian N.; Marshall, David B.] Teledyne Sci Co, Thousand Oaks, CA 91360 USA.
RP Ritchie, RO (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
EM roritchie@lbl.gov
RI Ritchie, Robert/A-8066-2008; Parkinson, Dilworth/A-2974-2015
OI Ritchie, Robert/0000-0002-0501-6998; Parkinson,
Dilworth/0000-0002-1817-0716
FU Air Force Office of Scientific Research; NASA under the National
Hypersonics Science Center for Materials and Structures (AFOSR)
[FA9550-09-1-0477]; Office of Science of the US Department of Energy
[DE-AC02-05CH11231]
FX Work supported by the Air Force Office of Scientific Research (A. Sayir)
and NASA (A. Calomino) under the National Hypersonics Science Center for
Materials and Structures (AFOSR Contract No. FA9550-09-1-0477). We
acknowledge the use of the X-ray synchrotron micro-tomography beam line
(8.3.2) at the Advanced Light Source (ALS) at the Lawrence Berkeley
National Laboratory, which is supported by the Office of Science of the
US Department of Energy under contract no. DE-AC02-05CH11231.
NR 23
TC 39
Z9 40
U1 7
U2 128
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 JAN
PY 2013
VL 12
IS 1
BP 40
EP 46
DI 10.1038/NMAT349
PG 7
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Applied; Physics, Condensed Matter
SC Chemistry; Materials Science; Physics
GA 057WA
UT WOS:000312593600018
PM 23223124
ER
PT J
AU Shi, XY
Logvenov, G
Bollinger, AT
Bozovic, I
Panagopoulos, C
Popovic, D
AF Shi, Xiaoyan
Logvenov, G.
Bollinger, A. T.
Bozovic, I.
Panagopoulos, C.
Popovic, Dragana
TI Emergence of superconductivity from the dynamically heterogeneous
insulating state in La2-xSrxCuO4
SO NATURE MATERIALS
LA English
DT Article
ID TEMPERATURE; TRANSITION; MAGNETORESISTANCE; RESISTANCE; OXIDES; FIELD
AB A central issue for copper oxides is the nature of the insulating ground state at low carrier densities and the emergence of high-temperature superconductivity from that state with doping. Even though this superconductor-insulator transition (SIT) is a zero-temperature transition, measurements are not usually carried out at low temperatures. Here we use magnetoresistance to probe both the insulating state at very low temperatures and the presence of superconducting fluctuations in La2-xSrxCuO4 films, for doping levels that range from the insulator to the superconductor (x = 0.03-0.08). We observe that the charge glass behaviour, characteristic of the insulating state, is suppressed with doping, but it coexists with superconducting fluctuations that emerge already on the insulating side of the SIT. The unexpected quenching of the superconducting fluctuations by the competing charge order at low temperatures provides a new perspective on the mechanism for the SIT.
C1 [Shi, Xiaoyan; Popovic, Dragana] Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA.
[Shi, Xiaoyan; Popovic, Dragana] Florida State Univ, Dept Phys, Tallahassee, FL 32310 USA.
[Logvenov, G.; Bollinger, A. T.; Bozovic, I.] Brookhaven Natl Lab, Upton, NY 11973 USA.
[Logvenov, G.] Max Planck Inst Solid State Res, D-70569 Stuttgart, Germany.
[Panagopoulos, C.] Univ Crete, Dept Phys, GR-71003 Iraklion, Greece.
[Panagopoulos, C.] FORTH, GR-71003 Iraklion, Greece.
[Panagopoulos, C.] Nanyang Technol Univ, Div Phys & Appl Phys, Singapore 637371, Singapore.
RP Popovic, D (reprint author), Florida State Univ, Natl High Magnet Field Lab, Tallahassee, FL 32310 USA.
EM dragana@magnet.fsu.edu
RI PANAGOPOULOS, CHRISTOS/G-8754-2011; Shi, Xiaoyan/L-4893-2015
OI Shi, Xiaoyan/0000-0002-9974-4637
FU NHMFL; State of Florida; US Department of Energy, Basic Energy Sciences,
Materials Sciences and Engineering; EURYI [MEXT-CT-2006-039047];
National Research Foundation, Singapore; [NSF/DMR-0905843];
[NSF/DMR-0654118]
FX We thank V. Dobrosavljevic for discussions. The work by X.S. and D.P.
was supported by NSF/DMR-0905843 and the NHMFL, which is supported by
NSF/DMR-0654118 and the State of Florida. I.B., G.L. and A.T.B. were
supported by the US Department of Energy, Basic Energy Sciences,
Materials Sciences and Engineering. C.P. was supported by EURYI,
MEXT-CT-2006-039047 and the National Research Foundation, Singapore.
NR 37
TC 17
Z9 17
U1 4
U2 108
PU NATURE PUBLISHING GROUP
PI LONDON
PA MACMILLAN BUILDING, 4 CRINAN ST, LONDON N1 9XW, ENGLAND
SN 1476-1122
J9 NAT MATER
JI Nat. Mater.
PD JAN
PY 2013
VL 12
IS 1
BP 47
EP 51
DI 10.1038/NMAT3487
PG 5
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Applied; Physics, Condensed Matter
SC Chemistry; Materials Science; Physics
GA 057WA
UT WOS:000312593600019
PM 23160270
ER
PT J
AU Jailaubekov, AE
Willard, AP
Tritsch, JR
Chan, WL
Sai, N
Gearba, R
Kaake, LG
Williams, KJ
Leung, K
Rossky, PJ
Zhu, XY
AF Jailaubekov, Askat E.
Willard, Adam P.
Tritsch, John R.
Chan, Wai-Lun
Sai, Na
Gearba, Raluca
Kaake, Loren G.
Williams, Kenrick J.
Leung, Kevin
Rossky, Peter J.
Zhu, X-Y.
TI Hot charge-transfer excitons set the time limit for charge separation at
donor/acceptor interfaces in organic photovoltaics
SO NATURE MATERIALS
LA English
DT Article
ID HETEROJUNCTION SOLAR-CELLS; OPEN-CIRCUIT VOLTAGE; TRANSIENT ABSORPTION;
TRANSFER STATE; ENERGY; POLYMER; DISSOCIATION; GENERATION; BETAINE-30;
DYNAMICS
AB Photocurrent generation in organic photovoltaics (OPVs) relies on the dissociation of excitons into free electrons and holes at donor/acceptor heterointerfaces. The low dielectric constant of organic semiconductors leads to strong Coulomb interactions between electron-hole pairs that should in principle oppose the generation of free charges. The exact mechanism by which electrons and holes overcome this Coulomb trapping is still unsolved, but increasing evidence points to the critical role of hot charge-transfer (CT) excitons in assisting this process. Here we provide a real-time view of hot CT exciton formation and relaxation using femtosecond nonlinear optical spectroscopies and non-adiabatic mixed quantum mechanics/molecular mechanics simulations in the phthalocyanine-fullerene model OPV system. For initial excitation on phthalocyanine, hot CT excitons are formed in 10(-13) s, followed by relaxation to lower energies and shorter electron-hole distances on a 10(-12) s timescale. This hot CT exciton cooling process and collapse of charge separation sets the fundamental time limit for competitive charge separation channels that lead to efficient photocurrent generation.
C1 [Leung, Kevin] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Jailaubekov, Askat E.; Willard, Adam P.; Tritsch, John R.; Chan, Wai-Lun; Sai, Na; Gearba, Raluca; Kaake, Loren G.; Williams, Kenrick J.; Rossky, Peter J.; Zhu, X-Y.] Univ Texas Austin, Energy Frontier Res Ctr EFRC CST, Austin, TX 78712 USA.
RP Zhu, XY (reprint author), Columbia Univ, Dept Chem, New York, NY 10027 USA.
EM peter.rossky@austin.utexas.edu; xyzhu@columbia.edu
RI Chan, Wai-Lun/A-7833-2008
OI Chan, Wai-Lun/0000-0001-8697-9894
FU Understanding Charge Separation and Transfer at Interfaces in Energy
Materials (EFRC:CST), an Energy Frontier Research Center; US Department
of Energy, Office of Science, Office of Basic Energy Sciences
[DE-SC0001091]; US Department of Energy's National Nuclear Security
Administration [DE-AC04-94AL85000]
FX The results reported here were based on work supported as part of the
Understanding Charge Separation and Transfer at Interfaces in Energy
Materials (EFRC:CST), an Energy Frontier Research Center funded by the
US Department of Energy, Office of Science, Office of Basic Energy
Sciences under Award Number DE-SC0001091. Sandia National Laboratories
is a multi-program laboratory managed and operated by Sandia
Corporation, a wholly owned subsidiary of Lockheed Martin Corporation,
for the US Department of Energy's National Nuclear Security
Administration under contract DE-AC04-94AL85000. Computational resources
were provided by TACC and NERSC.
NR 45
TC 268
Z9 270
U1 28
U2 611
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 JAN
PY 2013
VL 12
IS 1
BP 66
EP 73
DI 10.1038/NMAT3500
PG 8
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Applied; Physics, Condensed Matter
SC Chemistry; Materials Science; Physics
GA 057WA
UT WOS:000312593600022
PM 23223125
ER
PT J
AU Volkow, ND
Wang, GJ
Tomasi, D
Baler, RD
AF Volkow, N. D.
Wang, G. -J.
Tomasi, D.
Baler, R. D.
TI Obesity and addiction: neurobiological overlaps
SO OBESITY REVIEWS
LA English
DT Review
DE Addiction; dopamine; obesity; prefrontal cortex
ID VENTRAL TEGMENTAL AREA; BODY-MASS INDEX; DOPAMINE D2 RECEPTORS;
NUCLEUS-ACCUMBENS DOPAMINE; MESSENGER-RNA EXPRESSION; DIET-INDUCED
OBESITY; HIGH-CALORIE FOODS; ORBITOFRONTAL CORTEX; PREFRONTAL CORTEX;
CENTRAL AMYGDALA
AB Drug addiction and obesity appear to share several properties. Both can be defined as disorders in which the saliency of a specific type of reward (food or drug) becomes exaggerated relative to, and at the expense of others rewards. Both drugs and food have powerful reinforcing effects, which are in part mediated by abrupt dopamine increases in the brain reward centres. The abrupt dopamine increases, in vulnerable individuals, can override the brain's homeostatic control mechanisms. These parallels have generated interest in understanding the shared vulnerabilities between addiction and obesity. Predictably, they also engendered a heated debate. Specifically, brain imaging studies are beginning to uncover common features between these two conditions and delineate some of the overlapping brain circuits whose dysfunctions may underlie the observed deficits. The combined results suggest that both obese and drug-addicted individuals suffer from impairments in dopaminergic pathways that regulate neuronal systems associated not only with reward sensitivity and incentive motivation, but also with conditioning, self-control, stress reactivity and interoceptive awareness. In parallel, studies are also delineating differences between them that centre on the key role that peripheral signals involved with homeostatic control exert on food intake. Here, we focus on the shared neurobiological substrates of obesity and addiction.
C1 [Volkow, N. D.; Baler, R. D.] NIDA, NIH, Bethesda, MD 20892 USA.
[Wang, G. -J.; Tomasi, D.] Brookhaven Natl Lab, Dept Med, Upton, NY 11973 USA.
RP Volkow, ND (reprint author), NIDA, NIH, 6001 Execut Blvd,Room 5274, Bethesda, MD 20892 USA.
EM nvokowl@nida.nih.gov
RI Tomasi, Dardo/J-2127-2015
FU Intramural NIH HHS [ZIA AA000550-09]
NR 225
TC 182
Z9 185
U1 10
U2 119
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 1467-7881
J9 OBES REV
JI Obes. Rev.
PD JAN
PY 2013
VL 14
IS 1
BP 2
EP 18
DI 10.1111/j.1467-789X.2012.01031.x
PG 17
WC Endocrinology & Metabolism
SC Endocrinology & Metabolism
GA 057FB
UT WOS:000312546900002
PM 23016694
ER
PT J
AU Meier, D
Lilienblum, M
Becker, P
Bohaty, L
Spaldin, NA
Ramesh, R
Fiebig, M
AF Meier, D.
Lilienblum, M.
Becker, P.
Bohaty, L.
Spaldin, N. A.
Ramesh, R.
Fiebig, M.
TI Translation domains in multiferroics
SO PHASE TRANSITIONS
LA English
DT Article
DE multiferroics; domains; order parameter; antiferromagnetic; improper
ferroelectric
ID BILBAO CRYSTALLOGRAPHIC SERVER; 2ND-HARMONIC GENERATION; PHASE;
CRYSTALS; WALLS; YMNO3; SYMMETRY; ORIGIN
AB We describe the behavior of translation domains that is domains resulting from the breaking of translation rather than point symmetries in multiferroics with simultaneous magnetic and ferroelectric order. First, we review the structure of order parameters describing translation domains. Then, we report our spatially resolved measurements of translation domains using piezoresponse force microscopy and optical second harmonic generation in two types of multiferroics. In the split-order-parameter multiferroic hexagonal YMnO3, we show that commensurate structural translation domains are rigidly coupled to the ferroelectric orientation domains so that the orientation domains adopt the translation domain structure. In contrast, in the joint-order-parameter multiferroic MnWO4, incommensurate magnetic translation domains are largely decoupled from the ferroelectric orientation but nevertheless limited by stability criteria. These pronounced manifestations of the generally hidden translation domains emphasize that their presence should be taken into account when discussing the physical properties and functionalities of multiferroics.
C1 [Lilienblum, M.; Spaldin, N. A.; Fiebig, M.] ETH, Dept Mat, CH-8093 Zurich, Switzerland.
[Meier, D.; Ramesh, R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Meier, D.; Ramesh, R.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Becker, P.; Bohaty, L.] Univ Cologne, Inst Kristallog, D-50939 Cologne, Germany.
[Ramesh, R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Fiebig, M (reprint author), ETH, Dept Mat, Wolfgang Pauli Str 10, CH-8093 Zurich, Switzerland.
EM manfred.fiebig@mat.ethz.ch
RI Spaldin, Nicola/A-1017-2010
OI Spaldin, Nicola/0000-0003-0709-9499
FU IMI Program of the National Science Foundation [DMR-0843934]; Alexander
von Humboldt Foundation; NSF Science and Technology Center (E3S); DFG
[SFB 608]
FX The authors thank Pierre Toledano and Morgan Trassin for many fruitful
discussions and helpful comments. M.F. thanks the IMI Program of the
National Science Foundation under Award No. DMR-0843934, managed by the
International Center for Materials Research, UC Santa Barbara, for
sabbatical support. D.M. acknowledges support by the Alexander von
Humboldt Foundation and the NSF Science and Technology Center (E3S). M.
F. and M. L. thank the SFB 608 of the DFG for financial support.
NR 67
TC 10
Z9 10
U1 4
U2 122
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0141-1594
EI 1029-0338
J9 PHASE TRANSIT
JI Phase Transit.
PD JAN 1
PY 2013
VL 86
IS 1
SI SI
BP 33
EP 52
DI 10.1080/01411594.2012.696116
PG 20
WC Crystallography; Physics, Condensed Matter
SC Crystallography; Physics
GA 057TK
UT WOS:000312586700005
ER
PT J
AU Seidel, J
Singh-Bhalla, G
He, Q
Yang, SY
Chu, YH
Ramesh, R
AF Seidel, Jan
Singh-Bhalla, Guneeta
He, Qing
Yang, Seung-Yeul
Chu, Ying-Hao
Ramesh, Ramamoorthy
TI Domain wall functionality in BiFeO3
SO PHASE TRANSITIONS
LA English
DT Article
DE ferroelectrics; domain walls; scanning probe methods; optics;
photovoltaics; nanoscale characterization
ID ROOM-TEMPERATURE; SINGLE-CRYSTALS; DOPED BIFEO3; CONDUCTION; PHYSICS;
FILMS; FERROELECTRICS; MULTIFERROICS; POLARIZATION; MODULATION
AB In this article we provide an overview of phenomena involving domain walls in BiFeO3 as nanoscale functional elements. Because ferroelectric domain walls can be routinely modified using electric fields, our results suggest a new degree of flexibility for domain boundary engineering and oxide-based nanoelectronics.
C1 [Seidel, Jan; Singh-Bhalla, Guneeta; He, Qing; Ramesh, Ramamoorthy] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Seidel, Jan; Ramesh, Ramamoorthy] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Seidel, Jan] Univ New S Wales, Sch Mat Sci & Engn, Sydney, NSW, Australia.
[Yang, Seung-Yeul; Ramesh, Ramamoorthy] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Chu, Ying-Hao] Natl Chiao Tung Univ, Hsinchu, Taiwan.
RP Seidel, J (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM jan.seidel@unsw.edu.au
RI Ying-Hao, Chu/A-4204-2008; He, Qing/E-3202-2010
OI Ying-Hao, Chu/0000-0002-3435-9084;
FU Office of Science, Office of Basic Energy Sciences, Materials Sciences
Division of the US Department of Energy [DE-AC02-05CH1123]; Alexander
von Humboldt Foundation
FX This work was supported by the Director, Office of Science, Office of
Basic Energy Sciences, Materials Sciences Division of the US Department
of Energy under contract No DE-AC02-05CH1123. J.S. acknowledges support
from the Alexander von Humboldt Foundation.
NR 61
TC 23
Z9 23
U1 3
U2 113
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0141-1594
J9 PHASE TRANSIT
JI Phase Transit.
PD JAN 1
PY 2013
VL 86
IS 1
SI SI
BP 53
EP 66
DI 10.1080/01411594.2012.695371
PG 14
WC Crystallography; Physics, Condensed Matter
SC Crystallography; Physics
GA 057TK
UT WOS:000312586700006
ER
PT J
AU Yakovlev, S
Downing, KH
AF Yakovlev, Sergey
Downing, Kenneth H.
TI Visualization of clusters in polymer electrolyte membranes by electron
microscopy
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID X-RAY-SCATTERING; PERFLUORINATED IONOMER MEMBRANES; SULFONATED
POLYSTYRENE IONOMERS; ENERGY-LOSS SPECTROSCOPY; SOFT MATERIALS; NAFION
MEMBRANES; ACID) IONOMERS; FUEL-CELLS; MORPHOLOGY; ANGLE
AB The morphology of ionic clusters that form in polyelectrolyte membranes has a strong effect on transport and electrical properties. In spite of considerable research effort the link between morphology and properties has not been clearly established, mainly due to difficulties in assessing nanoscale morphology. Electron microscopy (EM) has the potential to visualize morphology. However success in visualization has so far been moderate. In this review we focus on the potential of EM techniques to characterize the ionic domains. We use both experimental data and models to compare the capabilities of several EM techniques: BF TEM, HAADF, core-loss EELS, and low-loss EELS in projection imaging and STEM modes. The main problems common for all these EM modes are radiation damage and overlap of features in projection. Our models show that core loss EELS with exposures that are below the typical damage threshold is incapable of resolving 2 nm diameter sulfur-rich clusters in PEMs. While low loss EELS requires lower exposure, the insight it can provide is quite limited. HAADF and BF TEM present the most effective modes for imaging the sulfur clusters in PEMs. While BF TEM uses scattered electrons more efficiently, HAADF using slightly higher doses can provide unique information due to in-focus imaging and transparent interpretation of the images. Fortunately, in at least some interesting cases the clusters themselves are much more radiation resistant than the polymer and can be studied at exposures high enough to obtain clear images. Our simulations also show that tomographic 3D reconstruction provides the best approach for solving the overlap problem. In spite of the abilities of electron tomography, data obtained from all EM techniques improve if thin sections are studied. We briefly discuss methods for obtaining such sections.
C1 [Downing, Kenneth H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, Berkeley, CA 94720 USA.
[Yakovlev, Sergey] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Downing, KH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Life Sci, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM syakovlev@lbl.gov; khdowning@lbl.gov
RI Foundry, Molecular/G-9968-2014
FU U.S. Department of Energy [DE-AC02-05CH11231]; Office of Basic Energy
Sciences, Materials Sciences and Engineering Division; Office of
Science, Office of Basic Energy Sciences of the U.S. Department of
Energy [DE-AC02-05CH11231]
FX Funding for this work was provided by the U.S. Department of Energy
under Contract No. DE-AC02-05CH11231 through the Electron Microscopy of
Soft Matter Program (electrolyte imaging) supported by the Office of
Basic Energy Sciences, Materials Sciences and Engineering Division. Part
of this work was performed at National Center for Electron Microscopy
and the Molecular Foundry at Lawrence Berkeley National Lab, which are
supported by the Office of Science, Office of Basic Energy Sciences of
the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
NR 58
TC 6
Z9 6
U1 3
U2 86
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 4
BP 1052
EP 1064
DI 10.1039/c2cp42969a
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 056BR
UT WOS:000312462400001
PM 23165242
ER
PT J
AU Li, B
Zhang, JM
Kaspar, T
Shutthanandan, V
Ewing, RC
Lian, J
AF Li, Bin
Zhang, Jiaming
Kaspar, Tiffany
Shutthanandan, Vaithiyalingam
Ewing, Rodney C.
Lian, Jie
TI Multilayered YSZ/GZO films with greatly enhanced ionic conduction for
low temperature solid oxide fuel cells
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID YTTRIA-STABILIZED ZIRCONIA; DOPED CERIA; ELECTROLYTES; FABRICATION;
CHALLENGES; BATTERIES; TRANSPORT; SOFCS
AB Strain confinement in heterostructured films significantly affects ionic conductivity of the electrolytes for solid oxide fuel cells based on a multi-layered design strategy. Nearly ideal tensile strain can be achieved by a dedicated manipulation of the lattice mismatch between adjacent layers and fine control of the layer thicknesses to minimize the formation of dislocations and thus to achieve optimized ionic conduction. This strategy was demonstrated by a model system of multilayered 8 mol%Y2O3 stabilized ZrO2 (YSZ) with Gd2Zr2O7 (GZO) films, which were epitaxially grown on Al2O3 (0001) substrates by pulsed laser deposition (PLD) with the {111} planes of YSZ/GZO along the Al2O3 [0 1 -1 0] direction. The tensile strain (3%) resulting from the lattice mismatch can be confined in individual YSZ layers with the formation of a coherent, dislocation-free interface upon the manipulation of the layer thickness below a critical value, e. g., down to 5 nm. The strained heterostructure displays a two order-of-magnitude increase in oxide-ion conductivity as compared with bulk YSZ, and a high ionic conductivity of 0.01 S cm(-1) at 475 degrees C can be achieved, five times greater than that of Gd-doped ceria/zirconia. The approach of strain confinement by fine control of lattice mismatch and layer thickness represents a promising strategy in developing advanced electrolytes enabling the miniaturization of solid-state ionic devices that can be operated at low temperatures below 500 degrees C.
C1 [Li, Bin; Lian, Jie] Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, Troy, NY 12180 USA.
[Li, Bin] Pacific NW Natl Lab, Phys Sci Lab, Richland, WA 99352 USA.
[Zhang, Jiaming; Ewing, Rodney C.] Univ Michigan, Dept Earth & Environm Sci, Ann Arbor, MI 48109 USA.
[Zhang, Jiaming; Ewing, Rodney C.] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA.
[Kaspar, Tiffany; Shutthanandan, Vaithiyalingam] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Lian, J (reprint author), Rensselaer Polytech Inst, Dept Mech Aerosp & Nucl Engn, Troy, NY 12180 USA.
EM lianj@rpi.edu
RI Albe, Karsten/F-1139-2011
FU NSF DMR Ceramic program under the award of DMR [0906349]; NSF career
award of DMR [1151028]
FX This work was financially supported by the NSF DMR Ceramic program under
the award of DMR 0906349 and a NSF career award of DMR 1151028. The
synthesis of multilayered heterostructured film by pulsed laser
deposition was supported by user proposal 46398 at Environmental
Molecular Sciences Laboratory, Pacific Northwest National Laboratory.
NR 33
TC 26
Z9 26
U1 3
U2 100
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 4
BP 1296
EP 1301
DI 10.1039/c2cp42964k
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 056BR
UT WOS:000312462400029
PM 23232452
ER
PT J
AU Dewar, RL
Hudson, SR
Gibson, AM
AF Dewar, R. L.
Hudson, S. R.
Gibson, A. M.
TI Generalized action-angle coordinates defined on island chains
SO PLASMA PHYSICS AND CONTROLLED FUSION
LA English
DT Article; Proceedings Paper
CT 18th International Stellarator Hellotron Workshop and 10th Asia Pacific
Plasma Theory Conference
CY JAN 30-FEB 03, 2012
CL Australian Natl Univ, Canberra, AUSTRALIA
SP Ampegon, Australian Inst Nucl Sci & Engn, Australian Nucl Sci & Technol Org, Int Atom Energy Agcy (IAEA)
HO Australian Natl Univ
ID MAGNETIC-SURFACES; FIELDS
AB Straight-field-line coordinates are very useful for representing magnetic fields in toroidally confined plasmas, but fundamental problems arise regarding their definition in 3D geometries because of the formation of islands and chaotic field regions, i.e. non-integrability. In Hamiltonian dynamical systems terminology these coordinates are similar to action-angle variables, but these are normally defined only for integrable systems. In order to describe 3D magnetic field systems, a generalization of this concept was proposed recently by the present authors that unified the concepts of ghost surfaces and quadratic-flux-minimizing (QFMin) surfaces. This was based on a simple canonical transformation generated by a change of variable theta = theta(Theta, zeta), where theta and zeta are poloidal and toroidal angles, respectively, with Theta a new poloidal angle chosen to give pseudo-orbits that are (a) straight when plotted in the zeta, Theta plane and (b) QFMin pseudo-orbits in the transformed coordinate. These two requirements ensure that the pseudo-orbits are also (c) ghost pseudo-orbits. In this paper, it is demonstrated that these requirements do not uniquely specify the transformation owing to a relabelling symmetry. A variational method of solution that removes this lack of uniqueness is proposed.
C1 [Dewar, R. L.; Hudson, S. R.; Gibson, A. M.] Australian Natl Univ, Res Sch Phys & Engn, Canberra, ACT 0200, Australia.
[Dewar, R. L.; Hudson, S. R.; Gibson, A. M.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
RP Dewar, RL (reprint author), Australian Natl Univ, Res Sch Phys & Engn, GPO Box 4, Canberra, ACT 0200, Australia.
EM robert.dewar@anu.edu.au
RI Hudson, Stuart/H-7186-2013; Dewar, Robert/B-1300-2008
OI Hudson, Stuart/0000-0003-1530-2733; Dewar, Robert/0000-0002-9518-7087
NR 15
TC 1
Z9 1
U1 1
U2 7
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0741-3335
J9 PLASMA PHYS CONTR F
JI Plasma Phys. Control. Fusion
PD JAN
PY 2013
VL 55
IS 1
AR 014004
DI 10.1088/0741-3335/55/1/014004
PG 5
WC Physics, Fluids & Plasmas
SC Physics
GA 057TD
UT WOS:000312586000006
ER
PT J
AU Geiger, J
Wolf, RC
Beidler, C
Cardella, A
Chlechowitz, E
Erckmann, V
Gantenbein, G
Hathiramani, D
Hirsch, M
Kasparek, W
Kisslinger, J
Konig, R
Kornejew, P
Laqua, HP
Lechte, C
Lore, J
Lumsdaine, A
Maassberg, H
Marushchenko, NB
Michel, G
Otte, M
Peacock, A
Pedersen, TS
Thumm, M
Turkin, Y
Werner, A
Zhang, D
AF Geiger, J.
Wolf, R. C.
Beidler, C.
Cardella, A.
Chlechowitz, E.
Erckmann, V.
Gantenbein, G.
Hathiramani, D.
Hirsch, M.
Kasparek, W.
Kisslinger, J.
Koenig, R.
Kornejew, P.
Laqua, H. P.
Lechte, C.
Lore, J.
Lumsdaine, A.
Maassberg, H.
Marushchenko, N. B.
Michel, G.
Otte, M.
Peacock, A.
Pedersen, T. Sunn
Thumm, M.
Turkin, Y.
Werner, A.
Zhang, D.
CA W7-X Team
TI Aspects of steady-state operation of the Wendelstein 7-X stellarator
SO PLASMA PHYSICS AND CONTROLLED FUSION
LA English
DT Article; Proceedings Paper
CT 18th International Stellarator Hellotron Workshop and 10th Asia Pacific
Plasma Theory Conference
CY JAN 30-FEB 03, 2012
CL Australian Natl Univ, Canberra, AUSTRALIA
SP Ampegon, Australian Inst Nucl Sci & Engn, Australian Nucl Sci & Technol Org, Int Atom Energy Agcy (IAEA)
HO Australian Natl Univ
ID PHYSICS; W7-X; OPTIMIZATION
AB The objective of Wendelstein 7-X is to demonstrate steady-state operation at beta-values of up to 5%, at ion temperatures of several keV and plasma densities of up to 2 x 10(20) m(-3). The second operational phase foresees a fully steady-state high heat flux (HHF) divertor. Preparations are underway to cope with residual bootstrap currents, either by electron cyclotron current drive or by HHF protection elements. The main steady-state heating system is an electron cyclotron resonance heating facility. Various technical improvements of the gyrotrons have been implemented recently. They enable a reliable operation at the 1 MW power level. Some of the technical issues preparing plasma diagnostics for steady-state operation are exemplified. This includes the protection against non-absorbed microwave radiation.
C1 [Geiger, J.; Wolf, R. C.; Beidler, C.; Cardella, A.; Chlechowitz, E.; Erckmann, V.; Hathiramani, D.; Hirsch, M.; Kisslinger, J.; Koenig, R.; Kornejew, P.; Laqua, H. P.; Maassberg, H.; Marushchenko, N. B.; Michel, G.; Otte, M.; Peacock, A.; Pedersen, T. Sunn; Turkin, Y.; Werner, A.; Zhang, D.] Max Planck Inst Plasma Phys, EURATOM Assoc, D-8046 Garching, Germany.
[Geiger, J.; Wolf, R. C.; Beidler, C.; Cardella, A.; Chlechowitz, E.; Erckmann, V.; Hathiramani, D.; Hirsch, M.; Kisslinger, J.; Koenig, R.; Kornejew, P.; Laqua, H. P.; Maassberg, H.; Marushchenko, N. B.; Michel, G.; Otte, M.; Peacock, A.; Pedersen, T. Sunn; Turkin, Y.; Werner, A.; Zhang, D.] Max Planck Inst Plasma Phys, EURATOM Assoc, Greifswald, Germany.
[Gantenbein, G.; Thumm, M.] EURATOM, Karlsruhe Inst Technol, IHM, Karlsruhe, Germany.
[Kasparek, W.; Lechte, C.] Univ Stuttgart, Inst Plasma Res, Stuttgart, Germany.
[Lore, J.; Lumsdaine, A.] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Geiger, J (reprint author), Max Planck Inst Plasma Phys, EURATOM Assoc, Boltzmannstr 2, D-8046 Garching, Germany.
EM robert.wolf@ipp.mpg.de
OI Marushchenko, Nikolai/0000-0002-5110-9343; Lore,
Jeremy/0000-0002-9192-465X
NR 22
TC 9
Z9 9
U1 0
U2 15
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0741-3335
J9 PLASMA PHYS CONTR F
JI Plasma Phys. Control. Fusion
PD JAN
PY 2013
VL 55
IS 1
AR 014006
DI 10.1088/0741-3335/55/1/014006
PG 6
WC Physics, Fluids & Plasmas
SC Physics
GA 057TD
UT WOS:000312586000008
ER
PT J
AU Gorelenkov, NN
White, RB
AF Gorelenkov, N. N.
White, R. B.
TI Perturbative study of energetic particle redistribution by Alfven
eigenmodes in ITER
SO PLASMA PHYSICS AND CONTROLLED FUSION
LA English
DT Article
ID CODE
AB The modification of particle distributions by magnetohydrodynamic modes is an important topic for magnetically confined plasmas. Low amplitude modes are known to be capable of producing significant modification of injected neutral beam profiles. Flattening of a distribution due to phase mixing in an island or due to portions of phase space becoming stochastic is a process extremely rapid on the time scale of equilibrium parameter changes in an experiment. In this paper, we examine the effect of toroidal Alfven eigenmodes (TAE) and reversed shear Alfven eigenmodes (RSAE) in ITER on alpha particle and injected beam distributions using theoretically predicted mode amplitudes using perturbative linear theory. It is found that for the equilibrium of a hybrid scenario even at ten times the predicted saturation level the modes have negligible effect on these distributions. A strongly reversed shear (or advanced) scenario, having a spectrum of modes that are much more global, is somewhat more susceptible to induced loss due to mode resonance, with alpha particle losses of over 1% with predicted amplitudes and somewhat larger with the assistance of toroidal field ripple. The elevated q profile contributes to stronger TAE (RSAE) drive and more unstable modes. An analysis of the existing mode-particle resonances is carried out to determine which modes are responsible for the profile modification and induced loss. We find that losses are entirely due to resonance with the counter-moving and trapped particle populations, with co-moving passing particles participating in resonances only deep within the plasma core and not leading to loss.
C1 [Gorelenkov, N. N.; White, R. B.] Princeton Univ, Plasma Phys Lab, Princeton, NJ 08543 USA.
RP Gorelenkov, NN (reprint author), Princeton Univ, Plasma Phys Lab, POB 451, Princeton, NJ 08543 USA.
RI White, Roscoe/D-1773-2013
OI White, Roscoe/0000-0002-4239-2685
NR 21
TC 6
Z9 6
U1 0
U2 6
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0741-3335
EI 1361-6587
J9 PLASMA PHYS CONTR F
JI Plasma Phys. Control. Fusion
PD JAN
PY 2013
VL 55
IS 1
AR 015007
DI 10.1088/0741-3335/55/1/015007
PG 9
WC Physics, Fluids & Plasmas
SC Physics
GA 057TD
UT WOS:000312586000027
ER
PT J
AU Hole, MJ
Blackwell, BD
Zarnstorff, M
AF Hole, M. J.
Blackwell, B. D.
Zarnstorff, M.
TI Selected papers from the Joint 18th International Stellarator Heliotron
Workshop and the 10th Asia Pacific Plasma Theory Conference
SO PLASMA PHYSICS AND CONTROLLED FUSION
LA English
DT Editorial Material
C1 [Hole, M. J.; Blackwell, B. D.] Australian Natl Univ, Canberra, ACT 0200, Australia.
[Zarnstorff, M.] Princeton Plasma Phys Lab, Princeton, NJ USA.
RP Hole, MJ (reprint author), Australian Natl Univ, Canberra, ACT 0200, Australia.
RI Blackwell, Boyd/M-2717-2015
OI Blackwell, Boyd/0000-0002-9091-9269
NR 0
TC 0
Z9 0
U1 1
U2 2
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0741-3335
J9 PLASMA PHYS CONTR F
JI Plasma Phys. Control. Fusion
PD JAN
PY 2013
VL 55
IS 1
AR 010201
DI 10.1088/0741-3335/55/1/010201
PG 1
WC Physics, Fluids & Plasmas
SC Physics
GA 057TD
UT WOS:000312586000001
ER
PT J
AU Bhat, KS
Birdsell, SA
Hamada, MS
AF Bhat, K. Sham
Birdsell, Stephen A.
Hamada, Michael S.
TI The Interplay Between Science and Statistics in Modeling Stress-Strain
Curve Data
SO QUALITY ENGINEERING
LA English
DT Article
DE Bayesian analysis; exploratory data analysis; prediction
AB Data obtained from an archived 9-year aging study on S5370 foam were used to develop a stressstrain aging model using a strategy that first fits separate stressstrain curve data based on a form from polymer science. Then, exploratory data analysis of the model coefficients from these separate fits was used to develop a full model. This article illustrates this strategy and demonstrates how the full model can be fit and subsequent predictions can be made.
C1 [Bhat, K. Sham; Hamada, Michael S.] Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Stat Sci Grp, Los Alamos, NM 87545 USA.
[Birdsell, Stephen A.] Los Alamos Natl Lab, Mat Sci & Technol Div, Polymers & Coatings Grp, Los Alamos, NM 87545 USA.
RP Hamada, MS (reprint author), Los Alamos Natl Lab, Comp Computat & Stat Sci Div, Stat Sci Grp, MS F600, Los Alamos, NM 87545 USA.
EM hamada@lanl.gov
FU National Nuclear Security Administration through the Enhanced
Surveillance Campaign at Los Alamos National Laboratory
FX We thank C. C. Essix for her support and encouragement of this work.
This work was funded by the National Nuclear Security Administration
through the Enhanced Surveillance Campaign at Los Alamos National
Laboratory. We thank an anonymous referee for helpful comments that
improved the exposition of this article.
NR 7
TC 1
Z9 1
U1 1
U2 2
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0898-2112
J9 QUAL ENG
JI Qual. Eng.
PY 2013
VL 25
IS 1
BP 11
EP 22
DI 10.1080/08982112.2012.725494
PG 12
WC Engineering, Industrial; Statistics & Probability
SC Engineering; Mathematics
GA 055YM
UT WOS:000312454000003
ER
PT J
AU Snee, RD
Piepel, GF
AF Snee, Ronald D.
Piepel, Greg F.
TI Assessing Component Effects in Formulation Systems
SO QUALITY ENGINEERING
LA English
DT Article
DE component effects; component effect directions; formulation systems;
mixture experiment models; mixture experiments; Scheffe linear mixture
model
ID MIXTURES
AB The purpose of Snee () was to discuss and illustrate how using Six Sigma concepts and approaches can lead to a better understanding of formulation systems. Central to the recommended approach is estimating and interpreting the effects of the components in the formulation on the response variable. Knowledge of components that have no effect, small or large effects (positive or negative), and similar effects is very helpful in understanding how the formulation system works. This understanding helps one decide (1) which components having large effects should be increased or decreased and (2) what to do about components with no effects or similar effects. Correspondence between the authors following Snee (), along with further review of the literature, has pointed out that the approaches discussed in Snee (), and the interpretation of component effects in general, need further clarification. That is the focus of this article.
C1 [Snee, Ronald D.] Snee Associates LLC, Newark, DE 19711 USA.
[Piepel, Greg F.] Pacific NW Natl Lab, Appl Stat & Computat Modeling Grp, Richland, WA 99352 USA.
RP Snee, RD (reprint author), Snee Associates LLC, 10 Creek Crossing, Newark, DE 19711 USA.
EM Ron@SneeAssociates.com
NR 11
TC 1
Z9 1
U1 0
U2 3
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 325 CHESTNUT ST, SUITE 800, PHILADELPHIA, PA 19106 USA
SN 0898-2112
J9 QUAL ENG
JI Qual. Eng.
PY 2013
VL 25
IS 1
BP 46
EP 53
DI 10.1080/08982112.2012.731628
PG 8
WC Engineering, Industrial; Statistics & Probability
SC Engineering; Mathematics
GA 055YM
UT WOS:000312454000006
ER
PT J
AU Cooper, CA
Cooley, LD
AF Cooper, C. A.
Cooley, L. D.
TI Mirror-smooth surfaces and repair of defects in superconducting RF
cavities by mechanical polishing
SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY
LA English
DT Article
ID NIOBIUM; DEPOSITION
AB Mechanical techniques for polishing the inside surface of niobium superconducting radio-frequency (SRF) cavities have been systematically explored. By extending known techniques to fine polishing, mirror-like finishes were produced, with <15 nm RMS (root mean square) roughness over 1 mm(2) scan area. This is an order of magnitude less than the typical roughness produced by the electropolishing of niobium cavities. The extended mechanical polishing (XMP) process was applied to several SRF cavities which exhibited equator defects that caused quench at <20 MV m(-1) and were not improved by further electropolishing. Cavity optical inspection equipment verified the complete removal of these defects, and minor acid processing, which dulled the mirror finish, restored performance of the defective cells to the high gradients and quality factors measured for adjacent cells when tested with other harmonics. This innate repair feature of XMP could be used to increase manufacturing yield. Excellent superconducting properties resulted after initial process optimization, with quality factor Q of 3 x 10(10) and accelerating gradient of 43 MV m(-1) being attained for a single-cell TESLA cavity, which are both close to practical limits. Several repaired nine-cell cavities also attained Q > 8 x 10(9) at 35 MV m(-1), which is the specification for the International Linear Collider. Future optimization of the process and pathways for eliminating requirements for acid processing are also discussed.
C1 [Cooper, C. A.; Cooley, L. D.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Cooper, CA (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
EM ccooper@fnal.gov
RI Cooley, Lance/E-7377-2015
OI Cooley, Lance/0000-0003-3488-2980
FU Fermi Research Alliance, LLC [DE-AC02-07CH11359]; United States
Department of Energy
FX This work was performed in accordance with Fermi Research Alliance, LLC
under Contract No. DE-AC02-07CH11359 with the United States Department
of Energy. The authors thank D Burk, G Steuer, C Thompson, D Sergatskov,
E Toropov, M Champion, C Ginsburg, and J Ozelis for technical
assistance, characterization assistance, and testing. Reidar Hahn of
Fermilab took the photograph seen in figure 4(b). We also express our
thanks to numerous colleagues in the ILC Americas Regional Team and the
TESLA Technology Collaboration for motivation and guidance.
NR 36
TC 3
Z9 3
U1 2
U2 13
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0953-2048
J9 SUPERCOND SCI TECH
JI Supercond. Sci. Technol.
PD JAN
PY 2013
VL 26
IS 1
AR 015011
DI 10.1088/0953-2048/26/1/015011
PG 9
WC Physics, Applied; Physics, Condensed Matter
SC Physics
GA 053EJ
UT WOS:000312253200012
ER
PT J
AU Solovyov, V
Dimitrov, IK
Li, Q
AF Solovyov, Vyacheslav
Dimitrov, Ivo K.
Li, Qiang
TI Growth of thick YBa2Cu3O7 layers via a barium fluoride process
SO SUPERCONDUCTOR SCIENCE & TECHNOLOGY
LA English
DT Review
ID CRITICAL-CURRENT DENSITY; YBCO COATED CONDUCTORS; EX-SITU CONVERSION;
TFA-MOD PROCESS; POSTDEPOSITION REACTION PROCESS; ELECTRON-BEAM
EVAPORATION; 2ND-GENERATION HTS WIRES; RESEARCH-AND-DEVELOPMENT; HIGH
CRITICAL CURRENTS; PRECURSOR FILMS
AB The ex situ process has emerged as a popular technology for growing epitaxial YBa2Cu3O7 (YBCO) for the second generation of coated conductors. The process combines low cost, ease of scale-up, the possibility of achieving high critical currents in relatively thick YBCO layers, as well as high tolerances to substrate misalignment. All of these factors explain why the process is increasingly becoming adapted by manufacturing companies for the production of YBCO wires. Studies of the barium fluoride variant of the ex situ process have offered rare insights into the structure, chemistry and pinning in ultra-thick, 5 mu m, ex situ YBCO layers. The transition to thick YBCO layers is viewed as one of the key ingredients of the commercial success of the YBCO wire technology, which makes these studies especially relevant. This review is intended to be a comprehensive introduction into the history, physics and chemistry of barium fluoride processing, discussed concomitantly with recent results and trends in this field. Furthermore, comparisons are made between YBCO films made by ex situ and in situ deposition processes.
C1 [Solovyov, Vyacheslav; Dimitrov, Ivo K.; Li, Qiang] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Solovyov, V (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, 76 Cornell Ave, Upton, NY 11973 USA.
EM solov@bnl.gov
OI Solovyov, Vyacheslav/0000-0003-1879-9802
FU Brookhaven Science Associates, LLC [DE-AC02-98CH10886]; New York State
Energy Research and Development Authority (NYSERDA) [NF-10-21]; US
Department of Energy, Office of Basic Energy Science, Materials Sciences
and Engineering Division
FX This manuscript has been authored by Brookhaven Science Associates, LLC
under Contract No. DE-AC02-98CH10886 with the US Department of Energy.
The work at Brookhaven National Laboratory was supported by New York
State Energy Research and Development Authority (NYSERDA) under
agreement NF-10-21 (VFS) and the US Department of Energy, Office of
Basic Energy Science, Materials Sciences and Engineering Division (IKD
and QL). The authors wish to thank Ron Feenstra for valuable comments
and corrections.
NR 149
TC 16
Z9 18
U1 5
U2 76
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0953-2048
J9 SUPERCOND SCI TECH
JI Supercond. Sci. Technol.
PD JAN
PY 2013
VL 26
IS 1
AR 013001
DI 10.1088/0953-2048/26/1/013001
PG 19
WC Physics, Applied; Physics, Condensed Matter
SC Physics
GA 053EJ
UT WOS:000312253200001
ER
PT J
AU Srinivasan, G
Lipnikov, K
AF Srinivasan, G.
Lipnikov, K.
TI On the Reconstruction of Darcy Velocity in Finite-Volume Methods
SO TRANSPORT IN POROUS MEDIA
LA English
DT Article
DE Mimetic finite differences; Streamlines; Velocity reconstruction; Finite
volume
ID POLYHEDRAL MESHES; DIFFUSION-PROBLEMS; ELEMENT-METHOD; TRANSPORT; GRIDS;
STREAMLINES; MECHANISMS
AB The accuracy of particle tracking methods for advective transport in porous media depends in turn upon the accuracy of the computed velocity. In many advanced finite-volume methods used in practical applications, the velocity field is often only accurate up to the first order, and is typically defined only on mesh edges. We develop an inexpensive method for reconstructing a quasi-optimal accuracy-preserving velocity field inside the elements of a polygonal mesh. Numerical verification on quadrilateral meshes shows reduction of L (2)-error in comparison with conventional reconstruction strategies.
C1 [Srinivasan, G.; Lipnikov, K.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Srinivasan, G (reprint author), Los Alamos Natl Lab, Div Theoret, POB 1663, Los Alamos, NM 87545 USA.
EM gowri@lanl.gov
FU Los Alamos National Laboratory; DOE Office of Science Advanced
Scientific Computing Research (ASCR) program in Applied Mathematical
Sciences
FX This research was performed under the auspices of the Los Alamos
National Laboratory and supported by the DOE Office of Science Advanced
Scientific Computing Research (ASCR) program in Applied Mathematical
Sciences.
NR 22
TC 1
Z9 1
U1 1
U2 4
PU SPRINGER
PI NEW YORK
PA 233 SPRING ST, NEW YORK, NY 10013 USA
SN 0169-3913
J9 TRANSPORT POROUS MED
JI Transp. Porous Media
PD JAN
PY 2013
VL 96
IS 2
BP 337
EP 351
DI 10.1007/s11242-012-0091-0
PG 15
WC Engineering, Chemical
SC Engineering
GA 058KY
UT WOS:000312633800008
ER
PT J
AU Dawson, KS
Schlegel, DJ
Ahn, CP
Anderson, SF
Aubourg, E
Bailey, S
Barkhouser, RH
Bautista, JE
Beifiori, A
Berlind, AA
Bhardwaj, V
Bizyaev, D
Blake, CH
Blanton, MR
Blomqvist, M
Bolton, AS
Borde, A
Bovy, J
Brandt, WN
Brewington, H
Brinkmann, J
Brown, PJ
Brownstein, JR
Bundy, K
Busca, NG
Carithers, W
Carnero, AR
Carr, MA
Chen, YM
Comparat, J
Connolly, N
Cope, F
Croft, RAC
Cuesta, AJ
da Costa, LN
Davenport, JRA
Delubac, T
de Putter, R
Dhital, S
Ealet, A
Ebelke, GL
Eisenstein, DJ
Escoffier, S
Fan, XH
Ak, NF
Finley, H
Font-Ribera, A
Genova-Santos, R
Gunn, JE
Guo, H
Haggard, D
Hall, PB
Hamilton, JC
Harris, B
Harris, DW
Ho, S
Hogg, DW
Holder, D
Honscheid, K
Huehnerhoff, J
Jordan, B
Jordan, WP
Kauffmann, G
Kazin, EA
Kirkby, D
Klaene, MA
Kneib, JP
Le Goff, JM
Lee, KG
Long, DC
Loomis, CP
Lundgren, B
Lupton, RH
Maia, MAG
Makler, M
Malanushenko, E
Malanushenko, V
Mandelbaum, R
Manera, M
Maraston, C
Margala, D
Masters, KL
McBride, CK
McDonald, P
McGreer, ID
McMahon, RG
Mena, O
Miralda-Escude, J
Montero-Dorta, AD
Montesano, F
Muna, D
Myers, AD
Naugle, T
Nichol, RC
Noterdaeme, P
Nuza, SE
Olmstead, MD
Oravetz, A
Oravetz, DJ
Owen, R
Padmanabhan, N
Palanque-Delabrouille, N
Pan, K
Parejko, JK
Paris, I
Percival, WJ
Perez-Fournon, I
Perez-Rafols, I
Petitjean, P
Pfaffenberger, R
Pforr, J
Pieri, MM
Prada, F
Price-Whelan, AM
Raddick, MJ
Rebolo, R
Rich, J
Richards, GT
Rockosi, CM
Roe, NA
Ross, AJ
Ross, NP
Rossi, G
Rubino-Martin, JA
Samushia, L
Sanchez, AG
Sayres, C
Schmidt, SJ
Schneider, DP
Scoccola, CG
Seo, HJ
Shelden, A
Sheldon, E
Shen, Y
Shu, YP
Slosar, A
Smee, SA
Snedden, SA
Stauffer, F
Steele, O
Strauss, MA
Streblyanska, A
Suzuki, N
Swanson, MEC
Tal, T
Tanaka, M
Thomas, D
Tinker, JL
Tojeiro, R
Tremonti, CA
Magana, MV
Verde, L
Viel, M
Wake, DA
Watson, M
Weaver, BA
Weinberg, DH
Weiner, BJ
West, AA
White, M
Wood-Vasey, WM
Yeche, C
Zehavi, I
Zhao, GB
Zheng, Z
AF Dawson, Kyle S.
Schlegel, David J.
Ahn, Christopher P.
Anderson, Scott F.
Aubourg, Eric
Bailey, Stephen
Barkhouser, Robert H.
Bautista, Julian E.
Beifiori, Alessandra
Berlind, Andreas A.
Bhardwaj, Vaishali
Bizyaev, Dmitry
Blake, Cullen H.
Blanton, Michael R.
Blomqvist, Michael
Bolton, Adam S.
Borde, Arnaud
Bovy, Jo
Brandt, W. N.
Brewington, Howard
Brinkmann, Jon
Brown, Peter J.
Brownstein, Joel R.
Bundy, Kevin
Busca, N. G.
Carithers, William
Carnero, Aurelio R.
Carr, Michael A.
Chen, Yanmei
Comparat, Johan
Connolly, Natalia
Cope, Frances
Croft, Rupert A. C.
Cuesta, Antonio J.
da Costa, Luiz N.
Davenport, James R. A.
Delubac, Timothee
de Putter, Roland
Dhital, Saurav
Ealet, Anne
Ebelke, Garrett L.
Eisenstein, Daniel J.
Escoffier, S.
Fan, Xiaohui
Ak, N. Filiz
Finley, Hayley
Font-Ribera, Andreu
Genova-Santos, R.
Gunn, James E.
Guo, Hong
Haggard, Daryl
Hall, Patrick B.
Hamilton, Jean-Christophe
Harris, Ben
Harris, David W.
Ho, Shirley
Hogg, David W.
Holder, Diana
Honscheid, Klaus
Huehnerhoff, Joe
Jordan, Beatrice
Jordan, Wendell P.
Kauffmann, Guinevere
Kazin, Eyal A.
Kirkby, David
Klaene, Mark A.
Kneib, Jean-Paul
Le Goff, Jean-Marc
Lee, Khee-Gan
Long, Daniel C.
Loomis, Craig P.
Lundgren, Britt
Lupton, Robert H.
Maia, Marcio A. G.
Makler, Martin
Malanushenko, Elena
Malanushenko, Viktor
Mandelbaum, Rachel
Manera, Marc
Maraston, Claudia
Margala, Daniel
Masters, Karen L.
McBride, Cameron K.
McDonald, Patrick
McGreer, Ian D.
McMahon, Richard G.
Mena, Olga
Miralda-Escude, Jordi
Montero-Dorta, Antonio D.
Montesano, Francesco
Muna, Demitri
Myers, Adam D.
Naugle, Tracy
Nichol, Robert C.
Noterdaeme, Pasquier
Nuza, Sebastian E.
Olmstead, Matthew D.
Oravetz, Audrey
Oravetz, Daniel J.
Owen, Russell
Padmanabhan, Nikhil
Palanque-Delabrouille, Nathalie
Pan, Kaike
Parejko, John K.
Paris, Isabelle
Percival, Will J.
Perez-Fournon, Ismael
Perez-Rafols, Ignasi
Petitjean, Patrick
Pfaffenberger, Robert
Pforr, Janine
Pieri, Matthew M.
Prada, Francisco
Price-Whelan, Adrian M.
Raddick, M. Jordan
Rebolo, Rafael
Rich, James
Richards, Gordon T.
Rockosi, Constance M.
Roe, Natalie A.
Ross, Ashley J.
Ross, Nicholas P.
Rossi, Graziano
Rubino-Martin, J. A.
Samushia, Lado
Sanchez, Ariel G.
Sayres, Conor
Schmidt, Sarah J.
Schneider, Donald P.
Scoccola, C. G.
Seo, Hee-Jong
Shelden, Alaina
Sheldon, Erin
Shen, Yue
Shu, Yiping
Slosar, Anze
Smee, Stephen A.
Snedden, Stephanie A.
Stauffer, Fritz
Steele, Oliver
Strauss, Michael A.
Streblyanska, Alina
Suzuki, Nao
Swanson, Molly E. C.
Tal, Tomer
Tanaka, Masayuki
Thomas, Daniel
Tinker, Jeremy L.
Tojeiro, Rita
Tremonti, Christy A.
Magana, M. Vargas
Verde, Licia
Viel, Matteo
Wake, David A.
Watson, Mike
Weaver, Benjamin A.
Weinberg, David H.
Weiner, Benjamin J.
West, Andrew A.
White, Martin
Wood-Vasey, W. M.
Yeche, Christophe
Zehavi, Idit
Zhao, Gong-Bo
Zheng, Zheng
TI THE BARYON OSCILLATION SPECTROSCOPIC SURVEY OF SDSS-III
SO ASTRONOMICAL JOURNAL
LA English
DT Article
DE cosmology: observations; surveys
ID DIGITAL-SKY-SURVEY; LY-ALPHA FOREST; BROAD-ABSORPTION-LINE; LUMINOUS RED
GALAXIES; ACTIVE GALACTIC NUCLEI; LARGE-AREA TELESCOPE; PRINCIPAL
COMPONENT ANALYSIS; QUASAR TARGET SELECTION; HIGH-REDSHIFT QUASARS;
PROBING DARK ENERGY
AB The Baryon Oscillation Spectroscopic Survey (BOSS) is designed to measure the scale of baryon acoustic oscillations (BAO) in the clustering of matter over a larger volume than the combined efforts of all previous spectroscopic surveys of large-scale structure. BOSS uses 1.5 million luminous galaxies as faint as i = 19.9 over 10,000 deg(2) to measure BAO to redshifts z < 0.7. Observations of neutral hydrogen in the Ly alpha forest in more than 150,000 quasar spectra (g < 22) will constrain BAO over the redshift range 2.15 < z < 3.5. Early results from BOSS include the first detection of the large-scale three-dimensional clustering of the Ly alpha forest and a strong detection from the Data Release 9 data set of the BAO in the clustering of massive galaxies at an effective redshift z = 0.57. We project that BOSS will yield measurements of the angular diameter distance d(A) to an accuracy of 1.0% at redshifts z = 0.3 and z = 0.57 and measurements of H(z) to 1.8% and 1.7% at the same redshifts. Forecasts for Ly alpha forest constraints predict a measurement of an overall dilation factor that scales the highly degenerate D-A(z) and H-1(z) parameters to an accuracy of 1.9% at z similar to 2.5 when the survey is complete. Here, we provide an overview of the selection of spectroscopic targets, planning of observations, and analysis of data and data quality of BOSS.
C1 [Dawson, Kyle S.; Ahn, Christopher P.; Bolton, Adam S.; Brown, Peter J.; Brownstein, Joel R.; Harris, David W.; Montero-Dorta, Antonio D.; Olmstead, Matthew D.; Shu, Yiping; Zheng, Zheng] Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA.
[Schlegel, David J.; Bailey, Stephen; Carithers, William; Font-Ribera, Andreu; Ho, Shirley; McDonald, Patrick; Roe, Natalie A.; Ross, Nicholas P.; Suzuki, Nao; White, Martin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Anderson, Scott F.; Bhardwaj, Vaishali; Davenport, James R. A.; Owen, Russell; Sayres, Conor; Schmidt, Sarah J.] Univ Washington, Dept Astron, Seattle, WA 98195 USA.
[Aubourg, Eric; Bautista, Julian E.; Busca, N. G.; Hamilton, Jean-Christophe; Magana, M. Vargas] Univ Paris Diderot, APC, CNRS, IN2P3,IRFU,CEA,Observ Paris,Sorbonne Paris Cite, Paris, France.
[Barkhouser, Robert H.; Smee, Stephen A.] Johns Hopkins Univ, Dept Phys & Astron, Baltimore, MD 21218 USA.
[Beifiori, Alessandra; Montesano, Francesco; Sanchez, Ariel G.] Max Planck Inst Extraterr Phys, D-85748 Garching, Germany.
[Berlind, Andreas A.; Dhital, Saurav] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
[Bizyaev, Dmitry; Brewington, Howard; Brinkmann, Jon; Cope, Frances; Ebelke, Garrett L.; Harris, Ben; Holder, Diana; Huehnerhoff, Joe; Jordan, Beatrice; Jordan, Wendell P.; Klaene, Mark A.; Long, Daniel C.; Malanushenko, Elena; Malanushenko, Viktor; Naugle, Tracy; Oravetz, Audrey; Oravetz, Daniel J.; Pan, Kaike; Pfaffenberger, Robert; Shelden, Alaina; Snedden, Stephanie A.; Stauffer, Fritz] Apache Point Observ, Sunspot, NM 88349 USA.
[Blake, Cullen H.; Carr, Michael A.; Gunn, James E.; Loomis, Craig P.; Lupton, Robert H.; Mandelbaum, Rachel; Strauss, Michael A.] Princeton Univ, Dept Astrophys Sci, Princeton, NJ 08544 USA.
[Blanton, Michael R.; Hogg, David W.; Muna, Demitri; Tinker, Jeremy L.; Weaver, Benjamin A.] NYU, Dept Phys, Ctr Cosmol & Particle Phys, New York, NY 10003 USA.
[Blomqvist, Michael; Kirkby, David; Margala, Daniel] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA.
[Borde, Arnaud; Delubac, Timothee; Le Goff, Jean-Marc; Palanque-Delabrouille, Nathalie; Rich, James; Yeche, Christophe] CEA, Ctr Saclay, Irfu SPP, F-91191 Gif Sur Yvette, France.
[Bovy, Jo] Inst Adv Study, Princeton, NJ 08540 USA.
[Brandt, W. N.; Ak, N. Filiz; Schneider, Donald P.] Penn State Univ, Dept Astron & Astrophys, Davey Lab 525, University Pk, PA 16802 USA.
[Brandt, W. N.; Ak, N. Filiz; Schneider, Donald P.] Penn State Univ, Inst Gravitat & Cosmos, University Pk, PA 16802 USA.
[Brown, Peter J.] Texas A&M Univ, Dept Phys & Astron, George P & Cynthia Woods Mitchell Inst Fundamenta, College Stn, TX 77843 USA.
[Bundy, Kevin; Tanaka, Masayuki] Univ Tokyo, Kavli Inst Phys & Math Universe, Todai Inst Adv Study, Kashiwa, Chiba 2778583, Japan.
[Carnero, Aurelio R.; da Costa, Luiz N.; Maia, Marcio A. G.] Observ Nacl, BR-20921400 Rio De Janeiro, RJ, Brazil.
[Carnero, Aurelio R.; da Costa, Luiz N.; Maia, Marcio A. G.; Makler, Martin] LIneA, BR-20921400 Rio De Janeiro, RJ, Brazil.
[Chen, Yanmei] Nanjing Univ, Dept Astron, Nanjing 210093, Jiangsu, Peoples R China.
[Chen, Yanmei] Nanjing Univ, Minist Educ, Key Lab Modern Astron & Astrophys, Nanjing 210093, Jiangsu, Peoples R China.
[Comparat, Johan; Kneib, Jean-Paul] Aix Marseille Univ, CNRS, LAM, UMR 7326, F-13388 Marseille, France.
[Connolly, Natalia] Hamilton Coll, Dept Phys, Clinton, NY 13323 USA.
[Croft, Rupert A. C.; Ho, Shirley; Mandelbaum, Rachel] Carnegie Mellon Univ, Dept Phys, Bruce & Astrid McWilliams Ctr Cosmol, Pittsburgh, PA 15213 USA.
[Cuesta, Antonio J.; Lundgren, Britt; Padmanabhan, Nikhil; Parejko, John K.] Yale Univ, Yale Ctr Astron & Astrophys, New Haven, CT 06520 USA.
[de Putter, Roland; Miralda-Escude, Jordi; Perez-Rafols, Ignasi; Verde, Licia] Univ Barcelona, IEEC, Inst Ciencies Cosmos, E-08028 Barcelona, Spain.
[de Putter, Roland; Mena, Olga] Univ Valencia, CSIC, Inst Fis Corpuscular, E-46971 Valencia, Spain.
[Dhital, Saurav; West, Andrew A.] Boston Univ, Dept Astron, Boston, MA 02215 USA.
[Ealet, Anne; Escoffier, S.] Aix Marseille Univ, CNRS, IN2P3, Ctr Phys Particules Marseille, F-13288 Marseille, France.
[Eisenstein, Daniel J.; McBride, Cameron K.; Shen, Yue; Swanson, Molly E. C.] Harvard Univ, Harvard Smithsonian Ctr Astrophys, Cambridge, MA 02138 USA.
[Fan, Xiaohui; McGreer, Ian D.; Weiner, Benjamin J.] Univ Arizona, Steward Observ, Tucson, AZ 85721 USA.
[Finley, Hayley; Noterdaeme, Pasquier; Paris, Isabelle; Petitjean, Patrick] Inst Astrophys Paris, UPMC CNRS, UMR7095, F-75014 Paris, France.
[Font-Ribera, Andreu] Univ Zurich, Inst Theoret Phys, CH-8057 Zurich, Switzerland.
[Genova-Santos, R.; Perez-Fournon, Ismael; Rebolo, Rafael; Rubino-Martin, J. A.; Scoccola, C. G.; Streblyanska, Alina] Inst Astrofis Canarias, E-38200 San Cristobal la Laguna, Tenerife, Spain.
[Genova-Santos, R.; Perez-Fournon, Ismael; Rubino-Martin, J. A.; Scoccola, C. G.; Streblyanska, Alina] Univ La Laguna, Dpto Astrofis, E-38206 Tenerife, Spain.
[Guo, Hong; Zehavi, Idit] Case Western Reserve Univ, Dept Astron, Cleveland, OH 44106 USA.
[Haggard, Daryl] Northwestern Univ, Dept Phys & Astron, Ctr Interdisciplinary Explorat & Res Astrophys, Evanston, IL 60208 USA.
[Hall, Patrick B.] York Univ, Dept Phys & Astron, Toronto, ON M3J 1P3, Canada.
[Honscheid, Klaus] Ohio State Univ, Dept Phys, Columbus, OH 43210 USA.
[Honscheid, Klaus; Weinberg, David H.] Ohio State Univ, Ctr Cosmol & Astroparticle Phys, Columbus, OH 43210 USA.
[Kauffmann, Guinevere] Max Planck Inst Astrophys, D-85748 Garching, Germany.
[Kazin, Eyal A.] Swinburne Univ Technol, Ctr Astrophys & Supercomp, Hawthorn, Vic 3122, Australia.
[Lee, Khee-Gan] Max Planck Inst Astron, D-69117 Heidelberg, Germany.
[Makler, Martin] ICRA Ctr Brasileiro Pesquisas Fis, BR-22290180 Rio De Janeiro, RJ, Brazil.
[Manera, Marc; Maraston, Claudia; Masters, Karen L.; Nichol, Robert C.; Percival, Will J.; Pforr, Janine; Pieri, Matthew M.; Ross, Ashley J.; Samushia, Lado; Steele, Oliver; Thomas, Daniel; Tojeiro, Rita; Zhao, Gong-Bo] Univ Portsmouth, Inst Cosmol & Gravitat, Portsmouth PO1 3FX, Hants, England.
[McMahon, Richard G.] Univ Cambridge, Inst Astron, Cambridge CB3 0HA, England.
[McMahon, Richard G.] Univ Cambridge, Kavli Inst Cosmol, Cambridge CB3 0HA, England.
[Miralda-Escude, Jordi; Verde, Licia] Inst Catalana Recerca & Estudis Avancats, E-08010 Barcelona, Spain.
[Montero-Dorta, Antonio D.; Prada, Francisco] Inst Astrofis Andalucia CSIC, E-18080 Granada, Spain.
[Myers, Adam D.] Univ Wyoming, Dept Phys & Astron, Laramie, WY 82071 USA.
[Nuza, Sebastian E.] Leibniz Inst Astrophys Potsdam AIP, D-14482 Potsdam, Germany.
[Paris, Isabelle] Univ Chile, Dept Astron, Santiago, Chile.
[Pforr, Janine] Natl Opt Astron Observ, Tucson, AZ 85719 USA.
[Prada, Francisco] Campus Int Excellence UAM CSIC, E-28049 Madrid, Spain.
[Prada, Francisco] Univ Autonoma Madrid, Inst Fis Teor, UAM CSIC, E-28049 Madrid, Spain.
[Price-Whelan, Adrian M.] Columbia Univ, Dept Astron, New York, NY 10027 USA.
[Raddick, M. Jordan] Johns Hopkins Univ, Dept Phys & Astron, Ctr Astrophys Sci, Baltimore, MD 21218 USA.
[Rebolo, Rafael] CSIC, E-28006 Madrid, Spain.
[Richards, Gordon T.] Drexel Univ, Dept Phys, Philadelphia, PA 19104 USA.
[Rockosi, Constance M.] Univ Calif Santa Cruz, UCO Lick Observ, Santa Cruz, CA 95064 USA.
[Rossi, Graziano] Korea Inst Adv Study, Sch Phys, Seoul 130722, South Korea.
[Samushia, Lado] Ilia State Univ, Natl Abastumani Astrophys Observ, GE-1060 Tbilisi, Rep of Georgia.
[Seo, Hee-Jong] Univ Calif Berkeley, LBL, Berkeley Ctr Cosmol Phys, Berkeley, CA 94720 USA.
[Seo, Hee-Jong; Suzuki, Nao; White, Martin] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Sheldon, Erin; Slosar, Anze] Brookhaven Natl Lab, Upton, NY 11973 USA.
[Tal, Tomer; Wake, David A.] Yale Univ, Dept Astron, New Haven, CT 06520 USA.
[Tremonti, Christy A.] Univ Wisconsin Madison, Dept Astron, Madison, WI 53703 USA.
[Viel, Matteo] Osserv Astron Trieste, INAF, I-34131 Trieste, Italy.
[Viel, Matteo] INFN Natl Inst Nucl Phys, I-34127 Trieste, Italy.
[Watson, Mike] Univ Leicester, Dept Phys & Astron, Leicester LE1 7RH, Leics, England.
[Weinberg, David H.] Ohio State Univ, Dept Astron, Columbus, OH 43210 USA.
[White, Martin] Univ Calif Berkeley, Dept Astron, Berkeley, CA 94720 USA.
[Wood-Vasey, W. M.] Univ Pittsburgh, Dept Phys & Astron, PITT PACC, Pittsburgh, PA 15260 USA.
[Zhao, Gong-Bo] Chinese Acad Sci, Natl Astron Observ, Beijing 100012, Peoples R China.
RP Dawson, KS (reprint author), Univ Utah, Dept Phys & Astron, Salt Lake City, UT 84112 USA.
EM kdawson@astro.utah.edu
RI Guo, Hong/J-5797-2015; Le Goff, Jean-Marc/E-7629-2013; West,
Andrew/H-3717-2014; Mandelbaum, Rachel/N-8955-2014; Ho,
Shirley/P-3682-2014; Makler, Martin/G-2639-2012; White,
Martin/I-3880-2015; Brandt, William/N-2844-2015; Croft,
Rupert/N-8707-2014; Filiz Ak, Nurten/C-9686-2015; Kneib,
Jean-Paul/A-7919-2015; Pforr, Janine/J-3967-2015;
OI Rubino-Martin, Jose Alberto/0000-0001-5289-3021; Kirkby,
David/0000-0002-8828-5463; Viel, Matteo/0000-0002-2642-5707; Escoffier,
Stephanie/0000-0002-2847-7498; Masters, Karen/0000-0003-0846-9578;
Schmidt, Sarah/0000-0002-7224-7702; Finley, Hayley/0000-0002-1216-8914;
Cuesta Vazquez, Antonio Jose/0000-0002-4153-9470; Bovy,
Jo/0000-0001-6855-442X; Verde, Licia/0000-0003-2601-8770; McMahon,
Richard/0000-0001-8447-8869; Guo, Hong/0000-0003-4936-8247; Mandelbaum,
Rachel/0000-0003-2271-1527; Ho, Shirley/0000-0002-1068-160X; Makler,
Martin/0000-0003-2206-2651; White, Martin/0000-0001-9912-5070; Brandt,
William/0000-0002-0167-2453; Croft, Rupert/0000-0003-0697-2583;
Miralda-Escude, Jordi/0000-0002-2316-8370; Filiz Ak,
Nurten/0000-0003-3016-5490; Kneib, Jean-Paul/0000-0002-4616-4989; Pforr,
Janine/0000-0002-3414-8391; Hogg, David/0000-0003-2866-9403; Davenport,
James/0000-0002-0637-835X; McDonald, Patrick/0000-0001-8346-8394
FU Alfred P. Sloan Foundation; University of Arizona; Brazilian
Participation Group; Brookhaven National Laboratory; University of
Cambridge; Carnegie Mellon University; University of Florida; French
Participation Group; German Participation Group; Harvard University;
Instituto de Astrofisica de Canarias; Michigan State/Notre Dame/JINA
Participation Group; Johns Hopkins University; Lawrence Berkeley
National Laboratory; Max Planck Institute for Astrophysics; Max Planck
Institute for Extraterrestrial Physics; New Mexico State University; New
York University; Ohio State University; Pennsylvania State University;
University of Portsmouth; Princeton University; Spanish Participation
Group; University of Tokyo; University of Utah; Vanderbilt University;
University of Virginia; University of Washington; Yale University;
National Science Foundation; U.S. Department of Energy Office of Science
FX Funding for SDSS-III has been provided by the Alfred P. Sloan
Foundation, the Participating Institutions, the National Science
Foundation, and the U.S. Department of Energy Office of Science. The
SDSS-III Web site is http://www.sdss3.org/.; SDSS-III is managed by the
Astrophysical Research Consortium for the Participating Institutions of
the SDSS-III Collaboration including the University of Arizona, the
Brazilian Participation Group, Brookhaven National Laboratory,
University of Cambridge, Carnegie Mellon University, University of
Florida, the French Participation Group, the German Participation Group,
Harvard University, the Instituto de Astrofisica de Canarias, the
Michigan State/Notre Dame/JINA Participation Group, Johns Hopkins
University, Lawrence Berkeley National Laboratory, Max Planck Institute
for Astrophysics, Max Planck Institute for Extraterrestrial Physics, New
Mexico State University, New York University, Ohio State University,
Pennsylvania State University, University of Portsmouth, Princeton
University, the Spanish Participation Group, University of Tokyo,
University of Utah, Vanderbilt University, University of Virginia,
University of Washington, and Yale University.
NR 222
TC 502
Z9 503
U1 7
U2 64
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 0004-6256
EI 1538-3881
J9 ASTRON J
JI Astron. J.
PD JAN
PY 2013
VL 145
IS 1
AR 10
DI 10.1088/0004-6256/145/1/10
PG 41
WC Astronomy & Astrophysics
SC Astronomy & Astrophysics
GA 053DQ
UT WOS:000312251100010
ER
PT J
AU Lapidus, SH
Manson, JL
Park, H
Clement, AJ
Ghannadzadeh, S
Goddard, P
Lancaster, T
Moller, JS
Blundell, SJ
Telling, MTF
Kang, J
Whangbo, MH
Schlueter, JA
AF Lapidus, Saul H.
Manson, Jamie L.
Park, Hyunsoo
Clement, Alexander J.
Ghannadzadeh, Saman
Goddard, Paul
Lancaster, Tom
Moeller, Johannes S.
Blundell, Stephen J.
Telling, Mark T. F.
Kang, Jinhee
Whangbo, Myung-Hwan
Schlueter, John A.
TI Antiferromagnetic ordering through a hydrogen-bonded network in the
molecular solid CuF2(H2O)(2)(3-chloropyridine)
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID MAGNETIC MODEL SYSTEMS; PYRAZINE; PHYSICS; PYZ
AB CuF2(H2O)(2)(3-chloropyridine) possesses a five-coordinate Cu2+ center with a slightly distorted trigonal bypyramidal coordination geometry. Strong intermolecular F center dot center dot center dot H-O hydrogen bonds enable the formation of 2D layers and provide the primary magnetic exchange path that leads to the stabilization of long-range antiferromagnetic (AFM) order below T-N = 2.1 K.
C1 [Lapidus, Saul H.; Park, Hyunsoo; Clement, Alexander J.; Schlueter, John A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
[Manson, Jamie L.] Eastern Washington Univ, Dept Chem & Biochem, Cheney, WA 99004 USA.
[Ghannadzadeh, Saman; Goddard, Paul; Moeller, Johannes S.; Blundell, Stephen J.] Univ Oxford, Dept Phys, Clarendon Lab, Oxford OX1 3PU, England.
[Lancaster, Tom] Univ Durham, Ctr Phys Mat, Durham DH1 3LE, England.
[Telling, Mark T. F.] Rutherford Appleton Lab, ISIS Facil, Chilton OX11 0QX, Oxon, England.
[Telling, Mark T. F.] Univ Oxford, Dept Mat, Oxford OX1 3PH, England.
[Kang, Jinhee; Whangbo, Myung-Hwan] N Carolina State Univ, Dept Chem, Raleigh, NC 27695 USA.
RP Schlueter, JA (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM JASchlueter@anl.gov
RI Moller, Johannes/A-4093-2012; Goddard, Paul/A-8638-2015; Telling,
Mark/F-3294-2014
OI Moller, Johannes/0000-0003-4369-3890; Goddard, Paul/0000-0002-0666-5236;
FU UChicago Argonne, LLC; U.S. National Science Foundation [DMR-1005825];
EPSRC; U.S. Department of Energy Office of Science laboratory
[DE-AC02-06CH11357]
FX Work at Argonne National Laboratory was supported 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. Work at EWU was supported by the
U.S. National Science Foundation under Grant No. DMR-1005825. Work in
the UK is funded by the EPSRC and a beamtime allocation from the STFC
ISIS Facility. MHW thanks the NERSC Center and the HPC Center of NCSU
for computing resources.
NR 13
TC 8
Z9 8
U1 0
U2 20
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
J9 CHEM COMMUN
JI Chem. Commun.
PY 2013
VL 49
IS 5
BP 499
EP 501
DI 10.1039/c2cc37444g
PG 3
WC Chemistry, Multidisciplinary
SC Chemistry
GA 052JE
UT WOS:000312193100019
PM 23203152
ER
PT J
AU Haso, F
Fang, XK
Yin, PC
Li, D
Ross, JL
Liu, TB
AF Haso, Fadi
Fang, Xikui
Yin, Panchao
Li, Dong
Ross, Jennifer L.
Liu, Tianbo
TI The self-assembly of a macroion with anisotropic surface charge density
distribution
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID POLYOXOMETALATE; POLYELECTROLYTES; ASSOCIATION; MACROANIONS; TRANSITION;
VESICLES; CLUSTERS; METAL
AB A macroion, having anisotropic surface charge density distribution, shows unique self-assembly behaviour in polar solvents. Regular "blackberry"-like assemblies form in methanol-water mixtures due to counter-ion mediated attraction and the strong contribution of hydrogen bonding. However, rod-like assemblies form in acetone-water mixtures as the charge inhomogeneity effect overcomes the non-directional hydrogen bonding.
C1 [Haso, Fadi; Yin, Panchao; Li, Dong; Ross, Jennifer L.; Liu, Tianbo] Lehigh Univ, Dept Chem, Bethlehem, PA 18015 USA.
[Fang, Xikui] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA.
[Fang, Xikui] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
RP Liu, TB (reprint author), Lehigh Univ, Dept Chem, Bethlehem, PA 18015 USA.
EM xfang@Ameslab.gov; Liu@Lehigh.edu
RI Yin, Panchao/J-3322-2013; Li, Dong/D-9221-2015; Liu, Tianbo/D-8915-2017
OI Yin, Panchao/0000-0003-2902-8376; Li, Dong/0000-0002-5282-6918; Liu,
Tianbo/0000-0002-8181-1790
FU NSF [CHE1026505]; Department of Energy-Basic Energy Sciences
[DE-AC02-07CH11358]
FX We acknowledge the support of NSF (CHE1026505) and the Department of
Energy-Basic Energy Sciences (Contract No. DE-AC02-07CH11358).
NR 27
TC 11
Z9 11
U1 2
U2 64
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
J9 CHEM COMMUN
JI Chem. Commun.
PY 2013
VL 49
IS 6
BP 609
EP 611
DI 10.1039/c2cc37235e
PG 3
WC Chemistry, Multidisciplinary
SC Chemistry
GA 052JN
UT WOS:000312194000022
PM 23212390
ER
PT J
AU Rivest, JB
Jain, PK
AF Rivest, Jessy B.
Jain, Prashant K.
TI Cation exchange on the nanoscale: an emerging technique for new material
synthesis, device fabrication, and chemical sensing
SO CHEMICAL SOCIETY REVIEWS
LA English
DT Review
ID SOLID PHASE-TRANSITION; CORE/SHELL NANOCRYSTALS; CDSE NANOCRYSTALS;
SEEDED GROWTH; QUANTUM DOTS; COLLOIDAL NANOCRYSTALS; IONIC NANOCRYSTALS;
SIZE DEPENDENCE; II-VI; NANORODS
AB Cation exchange is an age-old technique for the chemical conversion of liquids or extended solids by place-exchanging the cations in an ionic material with a different set of cations. The technique is undergoing a major revival with the advent of high-quality nanocrystals: researchers are now able to overcome the limitations in bulk systems and fully exploit cation exchange for materials synthesis and discovery via rapid, low-temperature transformations in the solid state. In this tutorial review, we discuss cation exchange as a promising materials synthesis and discovery tool. Exchange on the nanoscale exhibits some unique attributes: rapid kinetics at room temperature (orders of magnitude faster than in the bulk) and the tuning of reactivity via control of nanocrystal size, shape, and surface faceting. These features make cation exchange a convenient tool for accessing nanocrystal compositions and morphologies for which conventional synthesis may not be established. A simple exchange reaction allows extension of nanochemistry to a larger part of the periodic table, beyond the typical gamut of II-VI, IV-VI, and III-V materials. Cation exchange transformations in nanocrystals can be topotactic and size-and shape-conserving, allowing nanocrystals synthesized by conventional methods to be used as templates for production of compositionally novel, multicomponent, or doped nanocrystals. Since phases and compositions resulting from an exchange reaction can be kinetically controlled, rather than governed by the phase diagram, nanocrystals of metastable and hitherto inaccessible compositions are attainable. Outside of materials synthesis, applications for cation exchange exist in water purification, chemical staining, and sensing. Since nanoscale cation exchange occurs rapidly at room temperature, it can be integrated with sensitive environments such as those in biological systems. Cation exchange is already allowing access to a variety of new materials and processes. With better mechanistic understanding and control, researchers may be able to advance the field to a stage where a custom nanostructure of arbitrary complexity would be achievable by simple cation exchange chemistry and a basic understanding of the periodic table.
C1 [Jain, Prashant K.] Univ Illinois, Dept Chem, Urbana, IL 61801 USA.
[Jain, Prashant K.] Univ Illinois, Beckman Inst Adv Sci & Technol, Urbana, IL 61801 USA.
[Rivest, Jessy B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Mol Foundry, Berkeley, CA 94720 USA.
RP Jain, PK (reprint author), Univ Illinois, Dept Chem, 1209 W Calif St, Urbana, IL 61801 USA.
EM jain@illinois.edu
RI Jain, Prashant/A-4779-2009
OI Jain, Prashant/0000-0002-7306-3972
FU UIUC Beckman Institute
FX P. K. Jain thanks UIUC Beckman Institute for support. We acknowledge the
research contributions of A. P. Alivisatos, L.-K. Fong, B. Sadtler, B.
Beberwyck, L. Amirav, and J. Luther. G. Girolami and E. Chan provided
helpful reading of the manuscript.
NR 59
TC 154
Z9 154
U1 16
U2 331
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0306-0012
EI 1460-4744
J9 CHEM SOC REV
JI Chem. Soc. Rev.
PY 2013
VL 42
IS 1
BP 89
EP 96
DI 10.1039/c2cs35241a
PG 8
WC Chemistry, Multidisciplinary
SC Chemistry
GA 049FV
UT WOS:000311968700007
PM 22968228
ER
PT J
AU Zou, GF
Zhao, J
Luo, HM
McCleskey, TM
Burrell, AK
Jia, QX
AF Zou, G. F.
Zhao, J.
Luo, H. M.
McCleskey, T. M.
Burrell, A. K.
Jia, Q. X.
TI Polymer-assisted-deposition: a chemical solution route for a wide range
of materials
SO CHEMICAL SOCIETY REVIEWS
LA English
DT Review
ID OXIDE THIN-FILMS; VAPOR-DEPOSITION; EPITAXIAL STABILIZATION; GROWTH;
SILICON; TEMPERATURE; FABRICATION; NITRIDES; CARBIDE; SCIENCE
AB In this tutorial article, the recent development of polymer assisted deposition (PAD) for the growth of a wide range of materials, in particular in thin films, is reviewed. Specifically, we describe the unique chemistry and processes of PAD for the deposition of metals, metal-oxides, metal-nitrides, metal-carbides, and their derived composites. Many examples are given not only to illustrate the powerfulness of PAD for high quality coatings, but also to give readers an opportunity to evaluate this technique for specific applications. The challenging issues related to PAD, based on the authors' experience, are also discussed in this review article.
C1 [Zou, G. F.; Zhao, J.] Soochow Univ, Sch Energy, Jiangsu Key Lab Thin Films, Suzhou, Peoples R China.
[Luo, H. M.] New Mexico State Univ, Dept Chem Engn, Las Cruces, NM 88003 USA.
[McCleskey, T. M.; Jia, Q. X.] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
[Burrell, A. K.] Argonne Natl Lab, Div Chem, Dept CSE, Electctrochem Energy Storage Dept, Argonne, IL 60439 USA.
RP Zou, GF (reprint author), Soochow Univ, Sch Energy, Jiangsu Key Lab Thin Films, Suzhou, Peoples R China.
EM zouguifu@suda.edu.cn
RI Jie, Zhao/B-9939-2013; ZOU, GUIFU/C-8498-2011; Jia, Q. X./C-5194-2008;
OI Mccleskey, Thomas/0000-0003-3750-3245
FU National Natural Science Foundation of China [21101110]; Key Program of
Science and Technology of Ministry of Education of China [212063];
"Jiangsu Specially-Appointed Professor'' Program [SR1080042]; Priority
Academic Program Development of Jiangsu Higher Education Institutions
(PAPD); U.S. Department of Energy (DOE) through the LANL/LDRD program;
Center for Integrated Nanotechnologies, a U.S. Department of Energy,
Office of Basic Energy Sciences user facility at Los Alamos National
Laboratory [DE-AC52-06NA25396]; NSF [1131290]
FX This work was supported by the National Natural Science Foundation of
China (21101110), Key Program of Science and Technology of Ministry of
Education of China (212063), "Jiangsu Specially-Appointed Professor''
Program (SR1080042), and the Priority Academic Program Development of
Jiangsu Higher Education Institutions (PAPD). The work at Los Alamos was
supported by the U.S. Department of Energy (DOE) through the LANL/LDRD
program and the Center for Integrated Nanotechnologies, a U.S.
Department of Energy, Office of Basic Energy Sciences user facility at
Los Alamos National Laboratory (Contract DE-AC52-06NA25396). HL
acknowledges funding support from NSF under award number 1131290.
NR 58
TC 28
Z9 29
U1 9
U2 161
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0306-0012
J9 CHEM SOC REV
JI Chem. Soc. Rev.
PY 2013
VL 42
IS 2
BP 439
EP 449
DI 10.1039/c2cs35283d
PG 11
WC Chemistry, Multidisciplinary
SC Chemistry
GA 056AZ
UT WOS:000312460600002
PM 23038606
ER
PT J
AU Luo, W
Neiner, D
Karkamkar, A
Parab, K
Garner, EB
Dixon, DA
Matson, D
Autrey, T
Liu, SY
AF Luo, Wei
Neiner, Doinita
Karkamkar, Abhi
Parab, Kshitij
Garner, Edward B., III
Dixon, David A.
Matson, Dean
Autrey, Tom
Liu, Shih-Yuan
TI 3-Methyl-1,2-BN-cyclopentane: a promising H-2 storage material?
SO DALTON TRANSACTIONS
LA English
DT Article
ID CHEMICAL HYDROGEN STORAGE; AMMONIA BORANE; THERMAL-DECOMPOSITION;
BASIS-SETS; DENSITY; FUEL; REGENERATION; EXCHANGE; SYSTEMS; BORON
AB We provide detailed characterization of properties for 3-methyl-1,2-BN-cyclopentane 1 that are relevant to H-2 storage applications such as viscosity, thermal stability, H-2 gas stream purity, and polarity. The viscosity of 1 at room temperature is 25 +/- 5 cP, about one fourth the viscosity of olive oil. TGA/MS analysis indicates that liquid carrier 1 is thermally stable at 30 degrees C but decomposes slowly at 50 degrees C. RGA data suggest that the H-2 desorption from 1 is a clean process, producing relatively pure H-2 gas. Compound 1 is a polar zwitterionic-type liquid consistent with theoretical predictions and solvatochromic studies.
C1 [Luo, Wei; Liu, Shih-Yuan] Univ Oregon, Dept Chem, Eugene, OR 97403 USA.
[Neiner, Doinita; Karkamkar, Abhi; Parab, Kshitij; Matson, Dean; Autrey, Tom] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Garner, Edward B., III; Dixon, David A.] Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA.
RP Liu, SY (reprint author), Univ Oregon, Dept Chem, Eugene, OR 97403 USA.
EM lsy@uoregon.edu
RI Liu, Shih-Yuan/J-7813-2012
OI Liu, Shih-Yuan/0000-0003-3148-9147
FU U.S. Department of Energy [DE-EE-0005658]; NSF [CHE-0923589]; Fuel Cell
Technology Program at U.S. DOE, Office of Energy Efficiency and
Renewable Energy; University of Alabama
FX S.-Y.L. and D. A. D. gratefully acknowledge the U.S. Department of
Energy (DE-EE-0005658) for financial support. Funding for the University
of Oregon Chemistry Research and Instrumentation Services was furnished
in part by the NSF (CHE-0923589). T. A. acknowledges support from the
Fuel Cell Technology Program at U.S. DOE, Office of Energy Efficiency
and Renewable Energy. Pacific Northwest National Laboratory is operated
by Battelle. D. A. D. thanks the Robert Ramsay Chair Fund of The
University of Alabama for support.
NR 39
TC 16
Z9 16
U1 0
U2 53
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
J9 DALTON T
JI Dalton Trans.
PY 2013
VL 42
IS 3
BP 611
EP 614
DI 10.1039/c2dt31617j
PG 4
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA 052TF
UT WOS:000312220700003
PM 22992627
ER
PT J
AU Karkamkar, A
Parab, K
Camaioni, DM
Neiner, D
Cho, HM
Nielsen, TK
Autrey, T
AF Karkamkar, Abhi
Parab, Kshitij
Camaioni, Donald M.
Neiner, Doinita
Cho, Herman
Nielsen, Thomas K.
Autrey, Tom
TI A thermodynamic and kinetic study of the heterolytic activation of
hydrogen by frustrated borane-amine Lewis pairs
SO DALTON TRANSACTIONS
LA English
DT Article
ID FREE CATALYTIC-HYDROGENATION; H-2 ACTIVATION; DIHYDROGEN ACTIVATION;
REACTIVITY
AB Calorimetry is used to measure the reaction enthalpies of hydrogen (H-2) activation by 2,6-lutidine (Lut), 2,2,6,6-tetramethylpiperidine (TMP), N-methyl-2,2,6,6-tetramethylpiperidine (MeTMP), and tri-tert-butylphosphine (TBP) with tris(pentafluorophenyl) borane (BCF). At 6.6 bar H-2 the conversion of the Lewis acid Lewis base pair to the corresponding ionic pair in bromobenzene at 294 K was quantitative in under 60 min. Integration of the heat release from the reaction of the Frustrated Lewis Pair (FLP) with H-2 as a function of time yields a relative rate of hydrogenation in addition to the enthalpy of hydrogenation. The half-lives of hydrogenation range from 230 s with TMP, Delta H-H2 = -31.5(0.2) kcal mol(-1), to 1400 s with Lut, Delta H-H2 = -23.4(0.4) kcal mol(-1). The B-11 nuclear magnetic resonance (NMR) spectrum of B(C6F5)(3) in bromobenzene exhibits three distinct traits depending on the sterics of the Lewis base; (1) in the presence of pyridine, only the dative bond adduct pyridine-B(C6F5)(3) is observed; (2) in the presence of TMP and MeTMP, only the free B(C6F5)(3) is observed; and (3) in the presence of Lut, both the free B(C6F5)(3) and the Lut-B(C6F5)(3) adduct appear in equilibrium. A measure of the change in K-eq of Lut + B(C6F5)(3) double left right arrow Lut-B(C6F5)(3) as a function of temperature provides thermodynamic properties of the Lewis acid Lewis base adduct, Delta H = -17.9(1.0) kcal mol(-1) and a Delta S = -49.2(2.5) cal mol(-1) K, suggesting the Lut-B(C6F5)(3) adduct is more stable in bromobenzene than in toluene.
C1 [Karkamkar, Abhi; Parab, Kshitij; Camaioni, Donald M.; Neiner, Doinita; Cho, Herman; Autrey, Tom] Pacific NW Natl Lab, Richland, WA 99354 USA.
[Nielsen, Thomas K.] Aarhus Univ, Dept Chem, DK-8000 Aarhus, Denmark.
RP Autrey, T (reprint author), Pacific NW Natl Lab, 902 Battelle Blvd, Richland, WA 99354 USA.
EM tom.autrey@pnnl.gov
FU U.S. Department of Energy's Basic Energy Sciences, Division of Chemical
Sciences, Biosciences and Geosciences; Laboratory Directed Research and
Development Program at Pacific Northwest National Laboratory (PNNL); DOE
Office of Biological and Environmental Research
FX This research was supported by the U.S. Department of Energy's Basic
Energy Sciences, Division of Chemical Sciences, Biosciences and
Geosciences. D. M. C. and A. K. acknowledge support by the Laboratory
Directed Research and Development Program at Pacific Northwest National
Laboratory (PNNL), which provided funding for the kinetic analyses of
the calorimetry data. The work was performed in part at the
Environmental Molecular Sciences Laboratory (EMSL), a national
scientific user facility sponsored by the DOE Office of Biological and
Environmental Research. EMSL is located at Pacific Northwest National
Laboratory (PNNL), which is operated by Battelle for DOE. The authors
are grateful to Drs I. Papai (Hungarian Academy of Sciences), T. Repo
(Univ. of Helsinki), D. W. Stephan (Univ. of Toronto) and Z.M. Heiden
(PNNL) for many insightful discussions.
NR 24
TC 22
Z9 22
U1 1
U2 56
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
J9 DALTON T
JI Dalton Trans.
PY 2013
VL 42
IS 3
BP 615
EP 619
DI 10.1039/c2dt31628e
PG 5
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA 052TF
UT WOS:000312220700004
PM 22996636
ER
PT J
AU Nielsen, TK
Karkamkar, A
Bowden, M
Besenbacher, F
Jensen, TR
Autrey, T
AF Nielsen, Thomas K.
Karkamkar, Abhi
Bowden, Mark
Besenbacher, Flemming
Jensen, Torben R.
Autrey, Tom
TI Methods to stabilize and destabilize ammonium borohydride
SO DALTON TRANSACTIONS
LA English
DT Article
ID HYDROGEN-STORAGE MATERIALS; ACTIVATION; BORANE; RELAXATION; COMPLEXES;
KINETICS; RELEASE; VOLUMES; LIBH4
AB Ammonium borohydride, NH4BH4, has a high hydrogen content of rho(m) = 24.5 wt% H-2 and releases 18 wt% H-2 below T = 160 degrees C. However, the half-life of bulk NH4BH4 at ambient temperatures and pressures, similar to 6 h, is insufficient for practical applications. The decomposition of NH4BH4 (ABH(2)) was studied at variable hydrogen and argon back pressures to investigate possible pressure mediated stabilization effects. The hydrogen release rate from solid ABH(2) at ambient temperatures is reduced by similar to 16% upon increasing the hydrogen back pressure from 5 to 54 bar. Similar results were obtained using argon pressure and the observed stabilization may be explained by a positive volume of activation, ca. 73 +/- 17 cc mol(-1), in the transition state leading to hydrogen release. Nanoconfinement in mesoporous silica, MCM-41, was investigated as alternative means to stabilize NH4BH4. However, other factors appear to significantly destabilize NH4BH4 and it rapidly decomposes at ambient temperatures into [(NH3)(2)BH2][BH4] (DADB) in accordance with the bulk reaction scheme. The hydrogen desorption kinetics from nanoconfined [(NH3)(2)BH2][BH4] is moderately enhanced as evidenced by a reduction in the DSC decomposition peak temperature of Delta T = -13 degrees C as compared to the bulk material. Finally, we note a surprising result, storage of DADB at temperature <-30 degrees C transformed, reversibly, the [(NH3)(2)BH2][BH4] into a new low temperature polymorph as revealed by both XRD and solid state MAS B-11 MAS NMR.
C1 [Karkamkar, Abhi; Bowden, Mark; Autrey, Tom] Pacific NW Natl Lab, Richland, WA 99354 USA.
[Nielsen, Thomas K.; Jensen, Torben R.] Aarhus Univ, Ctr Energy Mat, Interdisciplinary Nanosci Ctr iNano, DK-8000 Aarhus, Denmark.
[Nielsen, Thomas K.; Jensen, Torben R.] Aarhus Univ, Dept Chem, DK-8000 Aarhus, Denmark.
[Besenbacher, Flemming] Aarhus Univ, Interdisciplinary Nanosci Ctr iNANO, DK-8000 Aarhus C, Denmark.
[Besenbacher, Flemming] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus C, Denmark.
RP Autrey, T (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA.
EM tom.autrey@pnnl.gov
OI Jensen, Torben Rene/0000-0002-4278-3221
FU Danish Strategic Research Council (Centre for Energy Materials); U.S.
Department of Energy's Basic Energy Sciences, Division of Chemical
Sciences, Biosciences and Geosciences; DOE Office of Biological and
Environmental Research
FX TKN was supported by the Danish Strategic Research Council (Centre for
Energy Materials). TA, AK and MB were supported by the U.S. Department
of Energy's Basic Energy Sciences, Division of Chemical Sciences,
Biosciences and Geosciences. TA thanks for useful discussion. The work
was performed in part at the Environmental Molecular Sciences Laboratory
(EMSL), a national scientific user facility sponsored by the DOE Office
of Biological and Environmental Research. EMSL is located at Pacific
Northwest National Laboratory (PNNL), which is operated by Battelle for
DOE. The authors are grateful to Drs H. Hagemann (University Geneva) and
C. Ratcliffe (NRC) for useful discussion.
NR 33
TC 5
Z9 5
U1 2
U2 44
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
J9 DALTON T
JI Dalton Trans.
PY 2013
VL 42
IS 3
BP 680
EP 687
DI 10.1039/c2dt31591b
PG 8
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA 052TF
UT WOS:000312220700012
PM 22976038
ER
PT J
AU Saiz, E
Zimmermann, EA
Lee, JS
Wegst, UGK
Tomsia, AP
AF Saiz, Eduardo
Zimmermann, Elizabeth A.
Lee, Janice S.
Wegst, Ulrike G. K.
Tomsia, Antoni P.
TI Perspectives on the role of nanotechnology in bone tissue engineering
SO DENTAL MATERIALS
LA English
DT Article
DE Bone; Nanotechnology; Bone scaffolds; Composites; Drug delivery; Cell
seeding
ID MESENCHYMAL STEM-CELL; DRUG-DELIVERY SYSTEMS; 3-DIMENSIONAL BIOMIMETIC
MINERALIZATION; GLYCOL) FUMARATE) HYDROGELS; GROWTH-FACTOR DELIVERY;
BIOACTIVE GLASS; IN-VITRO; CALCIUM-PHOSPHATE; TRANSFORMING
GROWTH-FACTOR-BETA-1; OSTEOBLAST DIFFERENTIATION
AB Objective. This review surveys new developments in bone tissue engineering, specifically focusing on the promising role of nanotechnology and describes future avenues of research.
Methods. The review first reinforces the need to fabricate scaffolds with multi-dimensional hierarchies for improved mechanical integrity. Next, new advances to promote bioactivity by manipulating the nanolevel internal surfaces of scaffolds are examined followed by an evaluation of techniques using scaffolds as a vehicle for local drug delivery to promote bone regeneration/integration and methods of seeding cells into the scaffold.
Results. Through a review of the state of the field, critical questions are posed to guide future research toward producing materials and therapies to bring state-of-the-art technology to clinical settings.
Significance. The development of scaffolds for bone regeneration requires a material able to promote rapid bone formation while possessing sufficient strength to prevent fracture under physiological loads. Success in simultaneously achieving mechanical integrity and sufficient bioactivity with a single material has been limited. However, the use of new tools to manipulate and characterize matter down to the nano-scale may enable a new generation of bone scaffolds that will surpass the performance of autologous bone implants. Published by Elsevier Ltd on behalf of Academy of Dental Materials.
C1 [Zimmermann, Elizabeth A.; Tomsia, Antoni P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Saiz, Eduardo] Univ London Imperial Coll Sci Technol & Med, Dept Mat, Ctr Adv Struct Ceram, London SW7 2AZ, England.
[Lee, Janice S.] Univ Calif San Francisco, Dept Oral & Maxillofacial Surg, San Francisco, CA 94143 USA.
[Wegst, Ulrike G. K.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA.
RP Tomsia, AP (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, 1 Cyclotron Rd,Bldg 62-219, Berkeley, CA 94720 USA.
EM aptomsia@lbl.gov
RI Zimmermann, Elizabeth/A-4010-2015;
OI Wegst, Ulrike G.K./0000-0002-9057-415X; Zimmermann,
Elizabeth/0000-0001-9927-3372
FU National Institute of Health (NIH/NIDCR) [5R01 DE015633]
FX This work was supported by the National Institute of Health (NIH/NIDCR)
under grant No. 5R01 DE015633.
NR 133
TC 36
Z9 37
U1 3
U2 103
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0109-5641
J9 DENT MATER
JI Dent. Mater.
PD JAN
PY 2013
VL 29
IS 1
BP 103
EP 115
DI 10.1016/j.dental.2012.08.001
PG 13
WC Dentistry, Oral Surgery & Medicine; Materials Science, Biomaterials
SC Dentistry, Oral Surgery & Medicine; Materials Science
GA 053KA
UT WOS:000312269000009
PM 22901861
ER
PT J
AU Alonso, DM
Wettstein, SG
Mellmer, MA
Gurbuz, EI
Dumesic, JA
AF Alonso, David Martin
Wettstein, Stephanie G.
Mellmer, Max A.
Gurbuz, Elif I.
Dumesic, James A.
TI Integrated conversion of hemicellulose and cellulose from
lignocellulosic biomass
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID LEVULINIC ACID; GAMMA-VALEROLACTONE; SELECTIVE HYDROGENATION; CATALYTIC
CONVERSION; FURFURYL ALCOHOL; CORN STOVER; LIQUID; PRETREATMENT;
BIOFUELS; TECHNOLOGIES
AB Using gamma-valerolactone (GVL) as solvent, the cellulosic fraction of lignocellulosic biomass can be converted into levulinic acid (LA), while at the same conditions the hemicellulose fraction can be converted into furfural. This process allows for the conversion of hemicellulose and cellulose simultaneously in a single reactor, thus eliminating pre-treatment steps to fractionate biomass and simplifying product separation.
C1 [Alonso, David Martin; Wettstein, Stephanie G.; Mellmer, Max A.; Gurbuz, Elif I.; Dumesic, James A.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA.
[Wettstein, Stephanie G.; Mellmer, Max A.; Gurbuz, Elif I.; Dumesic, James A.] Univ Wisconsin, DOE Great Lakes Bioenergy Res Ctr, Madison, WI 53706 USA.
RP Alonso, DM (reprint author), Univ Wisconsin, Dept Chem & Biol Engn, 1415 Engn Dr, Madison, WI 53706 USA.
EM dumesic@engr.wisc.edu
FU DOE Great Lakes Bioenergy Research Center (DOE Office of Science) [BER
DE-FC02-07ER64494]; Defense Advanced Research Projects Agency (Surf-cat:
Catalysts for Production of JP-8 range molecules from Lignocellulosic
Biomass)
FX This work was funded in part by the DOE Great Lakes Bioenergy Research
Center (DOE Office of Science BER DE-FC02-07ER64494). In addition, this
work was supported through funding from the Defense Advanced Research
Projects Agency (Surf-cat: Catalysts for Production of JP-8 range
molecules from Lignocellulosic Biomass). The views, opinions, and/or
findings contained in this article are those of the author and should
not be interpreted as representing the official views or policies,
either expressed or implied, of the Defense Advanced Research Projects
Agency or the Department of Defense. The authors would like to thank
Prof. David Hodge from Michigan State University for providing the AHP
corn stover and thank Hui Chin Wong and Jher Hau Yeap for performing
experiments reported in this paper.
NR 30
TC 105
Z9 105
U1 14
U2 273
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PD JAN
PY 2013
VL 6
IS 1
BP 76
EP 80
DI 10.1039/c2ee23617f
PG 5
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA 054IR
UT WOS:000312337700008
ER
PT J
AU Bae, TH
Hudson, MR
Mason, JA
Queen, WL
Dutton, JJ
Sumida, K
Micklash, KJ
Kaye, SS
Brown, CM
Long, JR
AF Bae, Tae-Hyun
Hudson, Matthew R.
Mason, Jarad A.
Queen, Wendy L.
Dutton, Justin J.
Sumida, Kenji
Micklash, Ken J.
Kaye, Steven S.
Brown, Craig M.
Long, Jeffrey R.
TI Evaluation of cation-exchanged zeolite adsorbents for post-combustion
carbon dioxide capture
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; NEUTRON PROFILE REFINEMENT; CO2 CAPTURE;
FLUE-GAS; ADSORPTION EQUILIBRIA; CRYSTAL-STRUCTURE; CH4; STORAGE; 5A;
COORDINATION
AB A series of zeolite adsorbents has been evaluated for potential application in post-combustion CO2 capture using a new high-throughput gas adsorption instrument capable of measuring 28 samples in parallel. Among the zeolites tested, Ca-A exhibits the highest CO2 uptake (3.72 mmol g(-1) and 5.63 mmol cm(-3)) together with an excellent CO2 selectivity over N-2 under conditions relevant to capture from the dry flue gas stream of a coal-fired power plant. The large initial isosteric heat of adsorption of -58 kJ mol(-1) indicates the presence of strong interactions between CO2 and the Ca-A framework. Neutron and X-ray powder diffraction studies reveal the precise location of the adsorption sites for CO2 in Ca-A and Mg-A. A detailed study of CO2 adsorption kinetics further shows that the performance of Ca-A is not limited by slow CO2 diffusion within the pores. Significantly, Ca-A exhibited a higher volumetric CO2 uptake and CO2/N-2 selectivity than Mg-2(dobdc) (dobdc(4-) = 1,4-dioxido-2,5-benzenedicarboxylate; Mg-MOF-74, CPO-27-Mg), one of the best performing adsorbents. The exceptional performance of Ca-A was maintained in CO2 breakthrough simulations.
C1 [Bae, Tae-Hyun; Mason, Jarad A.; Sumida, Kenji; Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Bae, Tae-Hyun; Mason, Jarad A.; Sumida, Kenji; Long, Jeffrey R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Hudson, Matthew R.; Queen, Wendy L.; Brown, Craig M.] NIST, Ctr Neutron Res, Gaithersburg, MD 20899 USA.
[Hudson, Matthew R.] Univ Maryland, Dept Mat Sci & Engn, College Pk, MD 20742 USA.
[Dutton, Justin J.; Micklash, Ken J.; Kaye, Steven S.] Wildcat Discovery Technol Inc, San Diego, CA 92121 USA.
RP Bae, TH (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM jrlong@berkeley.edu
RI Bae, Tae-Hyun/B-9839-2012; Brown, Craig/B-5430-2009;
OI Bae, Tae-Hyun/0000-0003-0033-2526; Brown, Craig/0000-0002-9637-9355;
Queen, Wendy/0000-0002-8375-2341; Sumida, Kenji/0000-0003-0215-5922
FU Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of
Energy (DoE); U.S. DoE [DE-AC02-06CH11357]; NSF; NIST National Research
Council Postdoctoral Fellowship Research Associate program
FX This research was funded by the Advanced Research Projects Agency-Energy
(ARPA-E), U.S. Department of Energy (DoE). Use of the Advanced Photon
Source (APS), an Office of Science User Facility operated for the U.S.
DoE Office of Science by Argonne National Laboratory, was supported by
the U.S. DoE under Contract DE-AC02-06CH11357. We thank Dr Greg Halder
for help with the diffraction data collection on 1-BM-C at the APS and
Dr Trudy Bolin and Dr Michael Pape for the use of the helium glovebox in
APS Sector 9. We also thank NSF for providing graduate fellowship
support for J.A.M., and the NIST National Research Council Postdoctoral
Fellowship Research Associate program for support of M.R.H. and W.L.Q.
NR 75
TC 95
Z9 96
U1 12
U2 211
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PD JAN
PY 2013
VL 6
IS 1
BP 128
EP 138
DI 10.1039/c2ee23337a
PG 11
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA 054IR
UT WOS:000312337700017
ER
PT J
AU Wu, YB
Lazic, P
Hautier, G
Persson, K
Ceder, G
AF Wu, Yabi
Lazic, Predrag
Hautier, Geoffroy
Persson, Kristin
Ceder, Gerbrand
TI First principles high throughput screening of oxynitrides for
water-splitting photocatalysts
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID VISIBLE-LIGHT-DRIVEN; AUGMENTED-WAVE METHOD; LI-ION BATTERIES;
ELECTRONIC-STRUCTURE; METAL-OXIDES; BAND; IRRADIATION; CATHODES; DESIGN;
ZRO2
AB In this paper, we present a first principles high throughput screening system to search for new water-splitting photocatalysts. We use the approach to screen through nitrides and oxynitrides. Most of the known photocatalytic materials in the screened chemical space are reproduced. In addition, sixteen new materials are suggested by the screening approach as promising photocatalysts, including three binary nitrides, two ternary oxynitrides and eleven quaternary oxynitrides.
C1 [Wu, Yabi; Lazic, Predrag; Hautier, Geoffroy; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
[Persson, Kristin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Wu, YB (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
RI Hautier, Geoffroy/A-8357-2011; Lazic, Predrag/K-1908-2012
FU Eni S.p.A. under the Eni-MIT Alliance Solar Frontiers Program; National
Science Foundation through TeraGrid resources; Pittsburgh Supercomputing
Center; Department of Energy [DE-FG02-96ER4557]; Texas Advanced
Computing Center [TG-DMR970008S]
FX This work was supported by Eni S.p.A. under the Eni-MIT Alliance Solar
Frontiers Program, and the National Science Foundation through TeraGrid
resources provided by the Pittsburgh Supercomputing Center and Texas
Advanced Computing Center under grant number TG-DMR970008S. Some
methodological work has been supported by the Department of Energy under
contract DE-FG02-96ER4557.
NR 67
TC 59
Z9 59
U1 16
U2 158
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PD JAN
PY 2013
VL 6
IS 1
BP 157
EP 168
DI 10.1039/c2ee23482c
PG 12
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA 054IR
UT WOS:000312337700020
ER
PT J
AU Arruda, TM
Heon, M
Presser, V
Hillesheim, PC
Dai, S
Gogotsi, Y
Kalinin, SV
Balke, N
AF Arruda, Thomas M.
Heon, Min
Presser, Volker
Hillesheim, Patrick C.
Dai, Sheng
Gogotsi, Yury
Kalinin, Sergei V.
Balke, Nina
TI In situ tracking of the nanoscale expansion of porous carbon electrodes
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID ATOMIC-FORCE MICROSCOPY; CARBIDE-DERIVED CARBON; DOUBLE-LAYER
CAPACITORS; NANOPOROUS CARBON; IONIC LIQUIDS; TITANIUM CARBIDE;
ELECTROLYTES; INTERFACE; DILATOMETRY; ADSORPTION
AB Electrochemical double layer capacitors (EDLC) are rapidly emerging as a promising energy storage technology offering extremely large power densities. Despite significant experimental progress, nanoscale operation mechanisms of the EDLCs remain poorly understood and it is difficult to separate processes at multiple time and length scales involved in operation including that of double layer charging and ionic mass transport. Here we explore the functionality of EDLC microporous carbon electrodes using a combination of classical electrochemical measurements and scanning probe microscopy based dilatometry, thus separating individual stages in charge/discharge processes based on strain generation. These methods allowed us to observe two distinct modes of EDLC charging, one fast charging of the double layer unassociated with strain, and another much slower mass transport related charging exhibiting significant sample volume changes. These studies open the pathway for the exploration of electrochemical systems with multiple processes involved in the charge and discharge, and investigation of the kinetics of those processes.
C1 [Arruda, Thomas M.; Kalinin, Sergei V.; Balke, Nina] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Heon, Min; Presser, Volker; Gogotsi, Yury] Drexel Univ, Dept Mat Sci & Engn, Philadelphia, PA 19104 USA.
[Heon, Min; Presser, Volker; Gogotsi, Yury] Drexel Univ, AJ Drexel Nanotechnol Inst, Philadelphia, PA 19104 USA.
[Presser, Volker] INM Leibniz Inst New Mat, Energy Mat Grp, D-66123 Saarbrucken, Germany.
[Hillesheim, Patrick C.; Dai, Sheng] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA.
RP Arruda, TM (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM balken@ornl.gov
RI Presser, Volker/F-1975-2010; Gogotsi, Yury/B-2167-2008; Kalinin,
Sergei/I-9096-2012; Arruda, Thomas/C-6134-2012; Balke, Nina/Q-2505-2015;
Dai, Sheng/K-8411-2015
OI Presser, Volker/0000-0003-2181-0590; Gogotsi, Yury/0000-0001-9423-4032;
Kalinin, Sergei/0000-0001-5354-6152; Arruda, Thomas/0000-0002-6165-2024;
Balke, Nina/0000-0001-5865-5892; Dai, Sheng/0000-0002-8046-3931
FU Fluid Interface Reactions, Structures and Transport (FIRST), a National
Laboratory Energy Frontier Research Center; U.S. Department of Energy,
Office of Science, Office of Basic Energy Sciences; Center for Nanophase
Materials Sciences; Oak Ridge National Laboratory by the Scientific User
Facilities Division, Office of Basic Energy Sciences, U.S. Department of
Energy; German Federal Ministry for Research and Education (BMBF);
nanoEES3D project [03EK3013]
FX Support was provided by the Fluid Interface Reactions, Structures and
Transport (FIRST), a National Laboratory Energy Frontier Research Center
funded by the U.S. Department of Energy, Office of Science, Office of
Basic Energy Sciences and the Center for Nanophase Materials Sciences,
which is sponsored at Oak Ridge National Laboratory by the Scientific
User Facilities Division, Office of Basic Energy Sciences, U.S.
Department of Energy. VP acknowledges funding from the German Federal
Ministry for Research and Education (BMBF) in support of the nanoEES3D
project (award number 03EK3013) as part of the strategic funding
initiative energy storage framework. We are thankful to J. Hettinger
(Rowan University) for help with TiC film sputtering. The authors would
also like to thank Jennifer M. Black for insightful discussions.
NR 39
TC 26
Z9 26
U1 5
U2 118
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PD JAN
PY 2013
VL 6
IS 1
BP 225
EP 231
DI 10.1039/c2ee23707e
PG 7
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA 054IR
UT WOS:000312337700027
ER
PT J
AU Lu, XC
Kirby, BW
Xu, W
Li, GS
Kim, JY
Lemmon, JP
Sprenkle, VL
Yang, ZG
AF Lu, Xiaochuan
Kirby, Brent W.
Xu, Wu
Li, Guosheng
Kim, Jin Y.
Lemmon, John P.
Sprenkle, Vincent L.
Yang, Zhenguo
TI Advanced intermediate-temperature Na-S battery
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID SODIUM-SULFUR BATTERIES; RAMAN-SPECTROSCOPY; BETA ALUMINA; ENERGY;
CHALLENGES; CONVERSION; ANIONS
AB In this study, we reported an intermediate-temperature (similar to 150 degrees C) sodium-sulfur (Na-S) battery. With a relatively low operating temperature, this novel battery could reduce the cost and safety issues associated with the conventional high-temperature (300-350 degrees C) Na- S battery. A dense beta ''-Al2O3 solid membrane and tetraglyme were utilized as the electrolyte separator and catholyte solvent in this battery. Solubility tests indicated that a cathode mixture of Na2S4 and S exhibited extremely high solubility in tetraglyme (e.g., >4.1 M for Na2S4 + 4 S). CV scans of Na2S4 in tetraglyme revealed two pairs of redox couples with peaks at around 2.22 and 1.75 V, corresponding to the redox reactions of polysulfide species. The discharge/charge profiles of the Na-S battery showed a slope region and a plateau, indicating multiple steps and cell reactions. In situ Raman measurements during battery operation suggested that polysulfide species were formed in the sequence of Na2S5 + S -> Na2S5 + Na2S4 -> Na2S4 + Na2S2 during discharge and in a reverse order during charge. This battery showed dramatic improvement in rate capacity and cycling stability over room-temperature Na- S batteries, which makes it more attractive for renewable energy integration and other grid related applications.
C1 [Lu, Xiaochuan; Kirby, Brent W.; Xu, Wu; Li, Guosheng; Kim, Jin Y.; Lemmon, John P.; Sprenkle, Vincent L.; Yang, Zhenguo] Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA.
RP Lu, XC (reprint author), Pacific NW Natl Lab, Energy & Environm Directorate, Richland, WA 99354 USA.
EM Xiaochuan.Lu@pnnl.gov; Jin.Kim@pnnl.gov
OI Xu, Wu/0000-0002-2685-8684
FU Laboratory-Directed Research and Development (LDRD) Program of the
Pacific Northwest National Laboratory (PNNL); U.S. Department of
Energy's (DOE's) Office of Electricity Delivery & Energy Reliability
(OE); Department of Energy [DE-AC05-76RL01830]
FX The work was supported by the Laboratory-Directed Research and
Development (LDRD) Program of the Pacific Northwest National Laboratory
(PNNL) and the U.S. Department of Energy's (DOE's) Office of Electricity
Delivery & Energy Reliability (OE). We appreciate useful discussions
with Dr Imre Gyuk of the DOE-OE Grid Storage Program. PNNL is a
multi-program laboratory operated by Battelle Memorial Institute for the
Department of Energy under contract DE-AC05-76RL01830.
NR 30
TC 30
Z9 33
U1 18
U2 228
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PD JAN
PY 2013
VL 6
IS 1
BP 299
EP 306
DI 10.1039/c2ee23606k
PG 8
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA 054IR
UT WOS:000312337700034
ER
PT J
AU Waller, BH
Olson, DG
Currie, DH
Guss, AM
Lynd, LR
AF Waller, Benjamin H.
Olson, Daniel G.
Currie, Devin H.
Guss, Adam M.
Lynd, Lee R.
TI Exchange of type II dockerin-containing subunits of the Clostridium
thermocellum cellulosome as revealed by SNAP-tags
SO FEMS MICROBIOLOGY LETTERS
LA English
DT Article
DE dockerin; cohesin; cellulosome; Clostridium thermocellum; SNAP-tag
ID QUANTITATIVE PROTEOMIC ANALYSIS; EXPRESSION; CELLULASE; ETHANOL; GENES
AB Clostridium thermocellum is a thermophilic anaerobic bacterium which efficiently hydrolyzes and metabolizes cellulose to ethanol through the action of its cellulosome, a multiprotein enzymatic complex. A fluorescent protein probe, consisting of a type II dockerin module fused to a SNAP-tag, was developed in order to gain insight into the quaternary configuration of the cellulosome and to investigate the effect of deleting cipA, the protein scaffold on which the cellulosome is built. Fluorescence microscopy suggested that the probe had localized to polycellulosomal protuberances on the cell surface. Surprisingly, fluorescence intensity did not substantially change in the cipA deletion mutants. Sequential labeling experiments suggested that this was a result of bound type II dockerins from CipA being replaced by unbound type II dockerins from the fluorophore-SNAP-XDocII probe. This mechanism of dockerin exchange could represent an efficient means for modifying cellulosome composition.
C1 [Waller, Benjamin H.; Currie, Devin H.; Lynd, Lee R.] Dartmouth Coll, Dept Biol Sci, Hanover, NH 03755 USA.
[Waller, Benjamin H.; Olson, Daniel G.; Currie, Devin H.; Guss, Adam M.; Lynd, Lee R.] BioEnergy Sci Ctr, Oak Ridge, TN USA.
[Olson, Daniel G.; Lynd, Lee R.] Dartmouth Coll, Thayer Sch Engn, Hanover, NH 03755 USA.
[Guss, Adam M.] Oak Ridge Natl Lab, Biosci Div, 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 Lynd, Lee/N-1260-2013; Guss, Adam/A-6204-2011; Olson, Daniel/F-2058-2011
OI Lynd, Lee/0000-0002-5642-668X; Guss, Adam/0000-0001-5823-5329; Olson,
Daniel/0000-0001-5393-6302
NR 21
TC 6
Z9 7
U1 0
U2 21
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0378-1097
J9 FEMS MICROBIOL LETT
JI FEMS Microbiol. Lett.
PD JAN
PY 2013
VL 338
IS 1
BP 46
EP 53
DI 10.1111/1574-6968.12029
PG 8
WC Microbiology
SC Microbiology
GA 053WA
UT WOS:000312304700007
PM 23082914
ER
PT J
AU Freed, AD
Einstein, DR
AF Freed, Alan D.
Einstein, Daniel R.
TI An implicit elastic theory for lung parenchyma
SO INTERNATIONAL JOURNAL OF ENGINEERING SCIENCE
LA English
DT Article
DE Biomechanics; Soft solids; Compressible solids; Constitutive equations;
Deviatoric strain; Elastic moduli; Tangent moduli; Thermodynamics
ID CONSTITUTIVE LAW; MODEL; MECHANICS; DISTORTION; BIOMEMBRANES;
DEFORMATION; RESPIRATION; MEMBRANE; STRESS; STRAIN
AB The airways and parenchyma of lung experience large deformations during normal respiration. Spatially accurate predictions of airflow patterns and aerosol transport therefore require respiration to be modeled as a fluid-structure interaction problem. Such computational models in turn require constitutive models for the parencyhma that are both accurate and efficient. Herein, an implicit theory of elasticity is derived from thermodynamics to meet this need, leading to a generic template for strain-energy that is shown to be an exact analogue for the well-known Fung model that is the root of modern constitutive theory of tissues. To support this theory, we also propose a novel definition of Lagrangian strain rate. Unlike the classic definition of Lagrangian strain rate, this new definition is separable into volumetric and deviatoric terms, a separation that is both mathematically and physically justified. Within this framework, a novel material model capable of describing the elastic contribution of the nonlinear response of parenchyma is constructed and characterized against published data. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Freed, Alan D.] Saginaw Valley State Univ, Dept Mech Engn, University Ctr, MI 48710 USA.
[Einstein, Daniel R.] Pacific NW Natl Lab, Olympia, WA 98502 USA.
RP Freed, AD (reprint author), Saginaw Valley State Univ, Dept Mech Engn, 202 Pioneer Hall,7400 Bay Rd, University Ctr, MI 48710 USA.
EM adfreed@svsu.edu; daniel.einstein@pnnl.gov
OI Freed, Alan/0000-0002-3492-0628
FU National Heart, Lung, and Blood Institute [R01HL073598]
FX The project described was supported by Award Number R01HL073598 from the
National Heart, Lung, and Blood Institute. The content is solely the
responsibility of the authors and does not necessarily reflect the
official views of the National Heart, Lung, and Blood Institute or the
National Institutes of Health.
NR 48
TC 15
Z9 15
U1 5
U2 20
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0020-7225
J9 INT J ENG SCI
JI Int. J. Eng. Sci.
PD JAN
PY 2013
VL 62
BP 31
EP 47
DI 10.1016/j.ijengsci.2012.08.003
PG 17
WC Engineering, Multidisciplinary
SC Engineering
GA 055MZ
UT WOS:000312422300004
PM 23144500
ER
PT J
AU Borg, JP
Morrissey, MP
Perich, CA
Vogler, TJ
Chhabildas, LC
AF Borg, J. P.
Morrissey, M. P.
Perich, C. A.
Vogler, T. J.
Chhabildas, L. C.
TI In situ velocity and stress characterization of a projectile penetrating
a sand target: Experimental measurements and continuum simulations
SO INTERNATIONAL JOURNAL OF IMPACT ENGINEERING
LA English
DT Article
DE Penetration dynamics; Sand; Particle image velocimetry; Hydrodynamic
simulations
ID IMPACT; DYNAMICS; CONCRETE; EQUATION; MEDIA
AB Understanding the impact, penetration and cavity formation of heterogeneous granular systems is of fundamental importance to a wide variety of research endeavors. In this work a series of experiments were conducted in order to investigate the penetration dynamics of loose dry sand. High-speed photography coupled with a particle image velocimetry (PIV) technique was used to capture both the grain and bulk response of the penetration event, while buried quartz gages simultaneously recorded transmitted stress wave profiles. Depth of penetration was measured via postmortem examination. Experiments were conducted over a velocity range of 30-200 m/s using both cylindrical and spherical projectiles in a unique semi-infinite experimental configuration in order to directly observe a cross-section of the impact and penetration event. The experimental results are compared to simple continuum Eulerian hydrocode simulations and an analytic penetration model. The simulations are not able to resolve both stress and velocity measurements. However, the simulations do reproduce the depth of penetration for a wide variety of penetration experiments. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Borg, J. P.; Morrissey, M. P.; Perich, C. A.] Marquette Univ, Dept Mech Engn, Milwaukee, WI 53233 USA.
[Vogler, T. J.] Sandia Natl Labs, Livermore, CA 94550 USA.
[Chhabildas, L. C.] USAF, AFRL RW, Eglin, FL 32542 USA.
RP Borg, JP (reprint author), Marquette Univ, Dept Mech Engn, 1515 W Wisconsin Ave, Milwaukee, WI 53233 USA.
EM john.borg@mu.edu
FU Defense Threat Reduction Agency [HDTRA1-09-0045]
FX Funding for this work was provided by the Defense Threat Reduction
Agency under grant HDTRA1-09-0045. We would like to acknowledge
Wisconsin Space Grant Consortium (WSGC) for providing summer support for
the students to collect preliminary data, without which this research
could not have been initiated.
NR 53
TC 16
Z9 17
U1 3
U2 25
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0734-743X
EI 1879-3509
J9 INT J IMPACT ENG
JI Int. J. Impact Eng.
PD JAN
PY 2013
VL 51
BP 23
EP 35
DI 10.1016/j.ijimpeng.2012.07.009
PG 13
WC Engineering, Mechanical; Mechanics
SC Engineering; Mechanics
GA 053OM
UT WOS:000312282300004
ER
PT J
AU Ahmed, S
AF Ahmed, Shahid
TI Transient analysis of printed lines using finite-difference time-domain
method
SO INTERNATIONAL JOURNAL OF NUMERICAL MODELLING-ELECTRONIC NETWORKS DEVICES
AND FIELDS
LA English
DT Article
DE ultra-wideband; digital pulse; electromagnetic coupling (EMC);
electromagnetic interference (EMI); finite-difference time-domain
(FDTD); microstrip lines; crosstalk
ID MULTILAYER STRUCTURES; TRANSMISSION-LINES; MICROSTRIP LINES; LAYERED
MEDIA; CROSSTALK; DISTORTION; CIRCUITS; INTERCONNECTS; PROPAGATION;
DISPERSION
AB Comprehensive studies of ultra-wideband pulses and electromagnetic coupling on printed coupled lines have been performed using full-wave 3D finite-difference time-domain analysis. Effects of unequal phase velocities of coupled modes, coupling between line traces, and the frequency dispersion on the waveform fidelity and crosstalk have been investigated in detail. To discriminate the contributions of different mechanisms into pulse evolution, single and coupled microstrip lines without (?r?=?1) and with (?r?>?1) dielectric substrates have been examined. To consistently compare the performance of the coupled lines with substrates of different permittivities and transients of different characteristic times, a generic metric similar to the electrical wavelength has been introduced. The features of pulse propagation on coupled lines with layered and pedestal substrates and on the irregular traces have been explored. Physical interpretations of the simulation results are discussed in the paper. Copyright (C) 2012 John Wiley & Sons, Ltd.
C1 Thomas Jefferson Natl Accelerator Facil, Newport News, VA 23606 USA.
RP Ahmed, S (reprint author), Thomas Jefferson Natl Accelerator Facil, 12050 Jefferson Ave,Suite 704, Newport News, VA 23606 USA.
EM shahid.ahmed@ieee.org
NR 27
TC 0
Z9 0
U1 1
U2 12
PU WILEY-BLACKWELL
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN 07030-5774, NJ USA
SN 0894-3370
J9 INT J NUMER MODEL EL
JI Int. J. Numer. Model.-Electron. Netw. Device Fields
PD JAN-FEB
PY 2013
VL 26
IS 1
BP 74
EP 86
DI 10.1002/jnm.1838
PG 13
WC Engineering, Electrical & Electronic; Mathematics, Interdisciplinary
Applications
SC Engineering; Mathematics
GA 055US
UT WOS:000312443900007
ER
PT J
AU Cerreta, EK
Bingert, JF
Gray, GT
Trujillo, CP
Lopez, MF
Bronkhorst, CA
Hansen, BL
AF Cerreta, E. K.
Bingert, J. F.
Gray, G. T., III
Trujillo, C. P.
Lopez, M. F.
Bronkhorst, C. A.
Hansen, B. L.
TI Microstructural examination of quasi-static and dynamic shear in
high-purity iron
SO INTERNATIONAL JOURNAL OF PLASTICITY
LA English
DT Article
DE Dynamic fracture; Microstructures; Thermo-mechanical processes; Shear
texture
ID HIGH-STRAIN RATES; STAINLESS-STEEL; MECHANICAL-BEHAVIOR; BAND FORMATION;
TEXTURE DEVELOPMENT; PLASTIC-FLOW; LOCALIZATION; DEFORMATION; FE;
INSTABILITY
AB Numerous studies have examined the microstructural evolution of adiabatic shear bands through the utilization of the forced shear or "tophat" test specimen. While the geometry of this specimen does not allow for the microstructure to play a dominant role in the location of a shear band, the forced shear specimen has been shown to be particularly useful for characterizing the influence of parameters such as strain rate, temperature, strain, and load on the microstructural evolution within a shear band. Additionally, many studies have also utilized this geometry to advance the understanding of shear band development in a number of materials.
In this study we systematically examine the influence of integrated loading states on the dynamic shear localization response of high-purity Fe by varying the geometry of the forced shear specimen. Post-mortem characterization was performed to quantify the width of the localizations and to examine the microstructural and textural evolution of shear deformation in a body centered cubic (BCC) metal. Increased instability in mechanical response is strongly correlated with development of enhanced intergranular misorientations and high angle boundary evolution. Stress state was also critical to the localization process. Single-component, simple shear configurations were found to promote instability over multi-component stress states. In addition, these geometries resulted in traditional BCC deformation shear textures, while multi-component stress states led to less developed textures. Published by Elsevier Ltd.
C1 [Cerreta, E. K.; Bingert, J. F.; Gray, G. T., III; Trujillo, C. P.; Lopez, M. F.; Bronkhorst, C. A.; Hansen, B. L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Cerreta, EK (reprint author), Los Alamos Natl Lab, MST-8 MSG755, Los Alamos, NM 87545 USA.
EM ecerreta@lanl.gov
RI Bronkhorst, Curt/B-4280-2011
OI Bronkhorst, Curt/0000-0002-2709-1964
FU Department of Defense (DoD); Department of Energy (DOE)
FX This work has been performed under the auspices of the United States
Department of Energy and was supported by the Joint Department of
Defense (DoD) and Department of Energy (DOE) Munitions Technology
Development Program.
NR 50
TC 11
Z9 11
U1 1
U2 45
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 0749-6419
J9 INT J PLASTICITY
JI Int. J. Plast.
PD JAN
PY 2013
VL 40
BP 23
EP 38
DI 10.1016/j.ijplas.2012.06.005
PG 16
WC Engineering, Mechanical; Materials Science, Multidisciplinary; Mechanics
SC Engineering; Materials Science; Mechanics
GA 052WJ
UT WOS:000312230400002
ER
PT J
AU WoldeGabriel, G
Endale, T
White, TD
Thouveny, N
Hart, WK
Renne, PR
Asfaw, B
AF WoldeGabriel, Giday
Endale, Tamrat
White, Tim D.
Thouveny, Nicolas
Hart, William K.
Renne, Paul R.
Asfaw, Berhane
TI The role of tephra studies in African paleoanthropology as Hakoma Tuff
SO JOURNAL OF AFRICAN EARTH SCIENCES
LA English
DT Article
DE Tephra; Paleoanthropology; Afar Rift; Main Ethiopian Rift; Hominids
ID MIDDLE-AWASH VALLEY; PLEISTOCENE HOMO-SAPIENS; EARLY PLIOCENE HOMINIDS;
KOOBI-FORA FORMATION; MAIN ETHIOPIAN RIFT; WEST-CENTRAL AFAR; TULU BOR
TUFF; HADAR FORMATION; SOUTHERN ETHIOPIA; TURKANA-BASIN
AB Beginning in the 1960s, geological and paleoanthropological exploration of the Ethiopian rift system's basins have led to the discovery and assembly of the most comprehensive record of human biological and technological change during the last 6 million years. The hominid fossils, including partial skeletons, were primarily discovered in the Afar Rift, the Main Ethiopian Rift, and in the Omo Basin of the broadly rifted zone of SW Ethiopia. The paleoanthropological research areas within the SW Afar Rift that have yielded many diverse hominid species and the oldest stone tools are, from north to south, Woranso-Mille (aff. Ardipithecus and Au. afarensis), Hadar (Au. afarensis, Homo sp.), Dikika (Au. afarensis), Gona (Ar. kadabba, Ar. ramidus, H. erectus, and oldest stone tools), Middle Awash (Ar. kadabba, Ar. ramidus, Au. anamensis, Au. afarensis, Au. garhi, H. erectus, H. rhodesiensis, H. sapiens idaltu, and the oldest paleo-butchery locality), and Galili (Au. afarensis). Additional hominid remains were discovered at Melka Kunture on the banks of the Awash River near its source along the western margin of the central part of the Main Ethiopian Rift (H. erectus), at Konso (H. erectus and A. boisei), and at the southern end of the MER, and in the Omo Basin (Au. anamensis, Au. afarensis, Au. aethiopicus, Au. boisei, H. habilis, and H. erectus).
Distal and sometimes proximal tephra units interbedded within fossilifeous sedimentary deposits have become key elements in this work by providing chronological and correlative control and depositional contexts. Several regional tephra markers have been identified within the northern half of the eastern African rift valley in Ethiopia and Kenya, and in marine sediments of the Gulf of Aden Rift and the NW Indian Ocean. Out of the many regional tephra stratigraphic markers that range in age from the early Pliocene (3.97 Ma) to the late Pleistocene (0.16 Ma), the Sidi Hakoma Tuff (SHT) has been more widely identified and thoroughly characterized than any of the others.
An age of 3.446 +/- 0.041 Ma was determined on the SHT according to the most recent calibration, and it is the only regional stratigraphic marker whose source has been traced to a buried caldera in the central sector of the Main Ethiopian Rift. This paper describes new SHT occurrences and presents chemical and chronological results in the context of a broader review of the importance of this key marker. Moreover, the geographic distributions, probable dispersal mechanisms, and importance of regional tephra units in determining the tectonic and sedimentological processes in the different rift basins of the eastern African rift valleys are considered. Published by Elsevier Ltd.
C1 [WoldeGabriel, Giday] Los Alamos Natl Lab, Earth Environm Sci Div, Los Alamos, NM 87545 USA.
[Endale, Tamrat; Thouveny, Nicolas] CEREGE, F-13545 Aix En Provence 04, France.
[White, Tim D.] Univ Calif Berkeley, Dept Integrat Biol, Berkeley, CA 94720 USA.
[White, Tim D.] Univ Calif Berkeley, Human Evolut Res Ctr, Berkeley, CA 94720 USA.
[Hart, William K.] Miami Univ, Dept Geol & Environm Earth Sci, Oxford, OH 45056 USA.
[Renne, Paul R.] Berkeley Geochronol Ctr, Berkeley, CA 94709 USA.
[Renne, Paul R.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
[Asfaw, Berhane] Rift Valley Res Serv, Addis Ababa, Ethiopia.
RP WoldeGabriel, G (reprint author), Los Alamos Natl Lab, Earth Environm Sci Div, POB 1663, Los Alamos, NM 87545 USA.
EM wgiday@lanl.gov
OI THOUVENY, Nicolas/0000-0001-6601-856X
FU National Science Foundation; Institute of Geophysics and Planetary
Physics at Los Alamos National Laboratory
FX The National Science Foundation and the Institute of Geophysics and
Planetary Physics at Los Alamos National Laboratory primarily funded the
geological and paleoanthropological investigations in the past. We thank
the Authority for Research and Conservation of the Cultural Heritage of
the Ministry of Culture and Tourism, the Afar Regional Government, and
the Afar people of the Middle Awash for permission and facilitation of
the fieldwork. Many other field and laboratory workers have contributed
to the data collection and analysis. Jim Aronson, one of the pioneers in
geological investigations at paleoanthroplogical localities in the
eastern African rift provided a thoughtful and detailed review and
comments that greatly improved the manuscript. The comments of an
anonymous reviewer were also very useful. Finally, we would like to
thank Tim Horscroft and Pat Eriksson of the Journal of the African Earth
Sciences for patiently waiting for this review paper to materialize.
NR 125
TC 5
Z9 5
U1 2
U2 28
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1464-343X
J9 J AFR EARTH SCI
JI J. Afr. Earth Sci.
PD JAN
PY 2013
VL 77
BP 41
EP 58
DI 10.1016/j.jafrearsci.2012.09.004
PG 18
WC Geosciences, Multidisciplinary
SC Geology
GA 052BX
UT WOS:000312173800005
ER
PT J
AU Golan, A
Ahmed, M
Mebel, AM
Kaiser, RI
AF Golan, Amir
Ahmed, Musahid
Mebel, Alexander M.
Kaiser, Ralf I.
TI A VUV photoionization study of the multichannel reaction of phenyl
radicals with 1,3-butadiene under combustion relevant conditions
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID POLYCYCLIC AROMATIC-HYDROCARBONS; SINGLE-COLLISION CONDITIONS; AB
INITIO/RRKM-ME; 1,2-BUTADIENE; KINETICS; PROPYNE; INDENE; ISOMERIZATION;
PYROLYSIS; ETHYLENE
AB We studied the reaction of phenyl radicals (C6H5) with 1,3-butadiene (H2CCHCHCH2) exploiting a high temperature chemical reactor under combustion-like conditions (300 Torr, 873 K). The reaction products were probed in a supersonic beam by utilizing VUV radiation from the Advanced Light Source and by recording the experimental PIE curves at mass-to-charge ratios of m/z = 130 (C10H10+), 116 (C9H8+), and 104 (C8H8+). Our data suggest that the atomic hydrogen (H), methyl (CH3), and vinyl (C2H3) losses are open with estimated branching ratios of about 86 +/- 4%, 8 +/- 2%, and 6 +/- 2%, respectively. The isomer distributions were probed further by fitting the experimentally recorded PIE curves with a linear combination of the PIE curves of individual C10H10, C9H8, and C8H8 isomers. These fits indicate the formation of three C10H10 isomers (trans-1,3-butadienylbenzene, 1,4-dihydronaphthalene, 1-methylindene), three C9H8 isomers (indene, phenylallene, 1-phenyl-1-methylacetylene), and a C8H8 isomer (styrene). A comparison with results from recent crossed molecular beam studies of the 1,3-butadiene-phenyl radical reaction and electronic structure calculations suggests that trans-1,3-butadienylbenzene (130 amu), 1,4-dihydronaphthalene (130 amu), and styrene (104 amu) are reaction products formed as a consequence of a bimolecular reaction between the phenyl radical and 1,3-butadiene. 1-Methylindene (130 amu), indene (116 amu), phenylallene (116 amu), and 1-phenyl-1-methylacetylene (116 amu) are synthesized upon reaction of the phenyl radical with three C4H6 isomers: 1,2-butadiene (H2CCCH(CH3)), 1-butyne (HCCC2H5), and 2-butyne (CH3CCCH3); these C4H6 isomers can be formed from 1,3-butadiene via hydrogen atom assisted isomerization reactions or via thermal rearrangements of 1,3-butadiene involving hydrogen shifts in the high temperature chemical reactor.
C1 [Kaiser, Ralf I.] Univ Hawaii Manoa, Dept Chem, Honolulu, HI 96822 USA.
[Golan, Amir; Ahmed, Musahid] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Mebel, Alexander M.] Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA.
RP Kaiser, RI (reprint author), Univ Hawaii Manoa, Dept Chem, Honolulu, HI 96822 USA.
EM ralfk@hawaii.edu
RI Ahmed, Musahid/A-8733-2009; Mebel, Alexander/A-5234-2009
FU US Department of Energy, Basic Energy Sciences [DE-FG02-03ER15411,
DE-FG02-04ER15570]; Office of Science, Office of Basic Energy Sciences,
of the US Department of Energy through the Chemical Sciences Division
[DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences,
of the U.S. Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the US Department of Energy, Basic Energy
Sciences (DE-FG02-03ER15411 to the University of Hawaii and
DE-FG02-04ER15570 to Florida International University). MA and AG are
supported by the Office of Science, Office of Basic Energy Sciences, of
the US Department of Energy under Contract No. DE-AC02-05CH11231,
through the Chemical Sciences Division. The Advanced Light Source is
supported by the Director, Office of Science, Office of Basic Energy
Sciences, of the U.S. Department of Energy under Contract No.
DE-AC02-05CH11231. We thank Dr Fangtong Zhang (University of Hawaii) for
his assistance with the experiments.
NR 33
TC 14
Z9 14
U1 4
U2 56
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 1
BP 341
EP 347
DI 10.1039/c2cp42848b
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 049DW
UT WOS:000311963200034
PM 23165625
ER
PT J
AU Bell, F
Zimmerman, PM
Casanova, D
Goldey, M
Head-Gordon, M
AF Bell, Franziska
Zimmerman, Paul M.
Casanova, David
Goldey, Matthew
Head-Gordon, Martin
TI Restricted active space spin-flip (RAS-SF) with arbitrary number of
spin-flips
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID DENSITY-MATRIX RENORMALIZATION; COUPLED-CLUSTER THEORY; DIMENSIONAL
ORGANIC FERROMAGNETS; TRANSITION-METAL-COMPLEXES; CONSISTENT
WAVE-FUNCTIONS; BROKEN SYMMETRY APPROACH; QUANTUM-CHEMISTRY;
CONFIGURATION-INTERACTION; BOND-BREAKING; SIZE-CONSISTENT
AB The restricted active space spin-flip (RAS-SF) approach is a multistate, spin-complete, variational and size consistent method applicable to systems featuring electronic (near-) degeneracies. In contrast to CASSCF it does not involve orbital optimizations and so avoids issues such as root-flipping and state averaging. This also makes RAS-SF calculations roughly 100-1000 times faster. In this paper RAS-SF method is extended to include variable orbital active spaces and three or more spin-flips, which allows the study of polynuclear metal systems, triple bond dissociations and organic polyradicals featuring more than four unpaired electrons. Benchmark calculations on such systems are carried out and comparison to other wave-function based, multi-reference methods, such as CASSCF and DMRG yield very good agreement, provided that the same active space is employed. Where experimental values are available, RAS-SF is found to substantially underestimate the exchange coupling constants, if the minimal active space is chosen. However, the correct ground state is always obtained. Not surprisingly, inclusion of bridge orbitals into the active space can cause the magnitude of the coupling constants to increase substantially. Importantly, the ratio of exchange couplings in related systems is in much better agreement with experiment than the magnitude of the coupling. Nevertheless, the results indicate the need for the inclusion of dynamic correlation to obtain better accuracy in minimal active spaces.
C1 [Bell, Franziska; Zimmerman, Paul M.; Goldey, Matthew; Head-Gordon, Martin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Bell, Franziska; Zimmerman, Paul M.; Goldey, Matthew; Head-Gordon, Martin] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Casanova, David] Univ Barcelona, Dept Quim Fis, E-08028 Barcelona, Spain.
[Casanova, David] Univ Barcelona, Inst Quim Teor & Computac IQTCUB, E-08028 Barcelona, Spain.
RP Head-Gordon, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
EM m_headgordon@berkeley.edu
RI Casanova, David/F-9752-2011
OI Casanova, David/0000-0002-8893-7089
FU Scientific Discovery through Advanced Computing (SciDAC) program; U.S.
Department of Energy, Office of Science, Advanced Scientific Computing
Research, and Basic Energy Sciences
FX Support for this work was provided through the Scientific Discovery
through Advanced Computing (SciDAC) program funded by the U.S.
Department of Energy, Office of Science, Advanced Scientific Computing
Research, and Basic Energy Sciences.
NR 90
TC 24
Z9 24
U1 1
U2 39
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 1
BP 358
EP 366
DI 10.1039/c2cp43293e
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 049DW
UT WOS:000311963200036
PM 23169047
ER
PT J
AU Clayton, DA
McPherson, TE
Pan, SL
Chen, MY
Dixon, DA
Hu, DH
AF Clayton, Daniel A.
McPherson, Tyler E.
Pan, Shanlin
Chen, Mingyang
Dixon, David A.
Hu, Dehong
TI Spatial and temporal variation of surface-enhanced Raman scattering at
Ag nanowires in aqueous solution
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SILVER NANOWIRE; HOT-SPOTS; SINGLE MOLECULES; SPECTROSCOPY;
POLARIZATION; FILM; SPECTROELECTROCHEMISTRY; NANOPARTICLES; TRANSPARENT;
ELECTRODES
AB The spatial and temporal variation of local field enhanced Raman scattering (SERS) at Ag nanowires (NWs) in aqueous solution is presented for an improved understanding of the NW structure-SERS enhancement capability relationship. Crossed Ag NWs and Ag NW bundles are found to have SERS enhancement factors much higher than single Ag NWs because of the higher density of interstitials formed by strong surface plasmon coupling when the wires are close to each other. The role of the interstitials of Ag NWs is enhanced by using unpurified Ag NWs containing Ag nanoparticles or decorating the Ag NWs surface with gold nanoparticles using galvanic replacement reaction and electroless deposition methods. This leads to an improved SERS enhancement capability as compared to purified single Ag NWs. Raman imaging reveals a different temporal response of the SERS signal in aqueous solution in comparison to the photoluminescence background of Ag NWs in the absence of Raman-active molecules. Such a different temporal response can be potentially used to separate the SERS signal from the fluorescence background. The Discrete Dipole Approximation (DDA) method is used for the first time to calculate the local field intensity of two crossed and parallel Ag NWs. Heterogeneities in the SERS spatial distribution of the interstitials and their incident-light polarization dependence are illustrated by comparing the SEM image of a selected unpurified Ag NW bundle with its Raman image.
C1 [Clayton, Daniel A.; McPherson, Tyler E.; Pan, Shanlin; Chen, Mingyang; Dixon, David A.] Univ Alabama, Dept Chem, Tuscaloosa, AL 35487 USA.
[Hu, Dehong] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
RP Pan, SL (reprint author), Univ Alabama, Dept Chem, Box 870336, Tuscaloosa, AL 35487 USA.
EM span1@bama.ua.edu; dadixon@as.ua.edu
RI Hu, Dehong/B-4650-2010
OI Hu, Dehong/0000-0002-3974-2963
FU Department of Energy [DE-SC0005392]; University of Alabama RGC award;
National Science Foundation [CHE-1004098]; U.S. Department of Energy,
Office of Basic Energy Sciences; Argonne National Laboratory; Robert
Ramsay Fund of The University of Alabama; Department of Energy's Office
of Biological and Environmental Research
FX This work was supported in part by the Department of Energy under Award
Number (s) DE-SC0005392 and University of Alabama 2010 RGC award. We
thank Dr Yan Zhu for helping to prepare Ag NWs. T. McPherson would like
to acknowledge the National Science Foundation for funding his research
through the REU program at The University of Alabama (CHE-1004098). D.
A. Dixon thanks the U.S. Department of Energy, Office of Basic Energy
Sciences (catalysis center program), Argonne National Laboratory, and
the Robert Ramsay Fund of The University of Alabama for partial support
of this work. A portion of the work was performed at 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 The Pacific Northwest National
Laboratory. The Pacific Northwest National Laboratory is operated by
Battelle Memorial Institute.
NR 44
TC 8
Z9 8
U1 6
U2 79
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 3
BP 850
EP 859
DI 10.1039/c2cp43424e
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 052RY
UT WOS:000312217200017
PM 23202361
ER
PT J
AU Lee, L
Wooldridge, P
Nah, T
Wilson, K
Cohen, R
AF Lee, Lance
Wooldridge, Paul
Nah, Theodora
Wilson, Kevin
Cohen, Ronald
TI Observation of rates and products in the reaction of NO3 with submicron
squalane and squalene aerosol
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SECONDARY ORGANIC AEROSOL; GENERATING PARTICLE BEAMS; OLEIC-ACID
PARTICLES; HETEROGENEOUS OXIDATION; CONTROLLED DIMENSIONS; ATMOSPHERIC
AEROSOLS; AERODYNAMIC LENSES; HYDROXYL RADICALS; NOZZLE EXPANSIONS; RATE
CONSTANTS
AB The reactive uptake coefficients g, for nitrate radical, NO3, on similar to 100 nm diameter squalane and squalene aerosol were measured (1 atm pressure of N-2 and 293 K). For squalane, a branched alkane, gamma(NO3) of 2.8 x 10(-3) was estimated. For squalene which contains 6 double bonds, gNO3 was found to be a function of degree of oxidation with an initial value of 0.18 +/- 0.03 on fresh particles increasing to 0.82 +/- 0.11 on average of over 3 NO3 reactions per squalene molecule in the aerosol. Synchrotron VUV-ionization aerosol mass spectrometry was used to detect the particle phase oxidation products that include as many as 3 NO3 subunits added to the squalene backbone. The fraction of squalene remaining in the aerosol follows first order kinetics under oxidation, even at very high oxidation equivalents, which suggests that the matrix remains a liquid upon oxidation. Our calculation indicates a much shorter chemical lifetime for squalene-like particle with respect to NO3 than its atmospheric lifetime to deposition or wet removal.
C1 [Lee, Lance; Wooldridge, Paul; Nah, Theodora; Cohen, Ronald] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Wilson, Kevin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Cohen, R (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM rccohen@berkeley.edu
RI Cohen, Ronald/A-8842-2011
OI Cohen, Ronald/0000-0001-6617-7691
FU National Science Foundation [1120076]; Office of Science, Office of
Basic Energy Sciences, of the U.S. Department of Energy
[DE-AC02-05CH11231]; Office of Energy Research, Office of Basic Energy
Sciences, Chemical Sciences, Geosciences, and Biosciences Division of
the U.S. Department of Energy [DE-AC02-05CH11231]
FX The Berkeley author is supported by National Science Foundation grant,
award number 1120076. The Advanced Light Source is supported by the
Director, Office of Science, Office of Basic Energy Sciences, of the
U.S. Department of Energy under Contract No. DE-AC02-05CH11231. K. R. W.
and T.N. are also supported by the Director, Office of Energy Research,
Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and
Biosciences Division of the U.S. Department of Energy under Contract No.
DE-AC02-05CH11231.
NR 44
TC 9
Z9 9
U1 2
U2 57
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 3
BP 882
EP 892
DI 10.1039/c2cp42500a
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 052RY
UT WOS:000312217200021
PM 23202880
ER
PT J
AU Ileri, N
Faller, R
Palazoglu, A
Letant, SE
Tringe, JW
Stroeve, P
AF Ileri, Nazar
Faller, Roland
Palazoglu, Ahmet
Letant, Sonia E.
Tringe, Joseph W.
Stroeve, Pieter
TI Molecular transport of proteins through nanoporous membranes fabricated
by interferometric lithography
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SELF-ASSEMBLED MONOLAYERS; SILICON-NITRIDE; ANODIC ALUMINA; PORES; SIZE;
MACROMOLECULES; NANOPARTICLES; SEPARATION; DIFFUSION; ARRAYS
AB Millimeter sized arrays of uniformly-distributed nanopores (180-220 nm) were created in thin (200 nm) silicon nitride membranes using interferometric lithography. Molecular transport properties of the fabricated devices were investigated experimentally and compared with those of state-of-the-art polycarbonate track etched membranes. Two similarly-sized proteins, bovine serum albumin (BSA) and bovine hemoglobin (BHb), were used as permeates in the transport experiments. Up to 40 fold higher pore fluxes were achieved with unmodified silicon nitride membranes relative to thicker commercial nanoporous membranes. Similarly, in mixed protein experiments, similar to 5.0 and 1.9 fold higher BSA and BHb selectivities were obtained with fabricated thin membranes at pH 4.7 and 7.0, respectively, relative to the commercial nanoporous membranes.
C1 [Ileri, Nazar; Faller, Roland; Palazoglu, Ahmet; Stroeve, Pieter] Univ Calif Davis, Davis, CA 95616 USA.
[Ileri, Nazar; Letant, Sonia E.; Tringe, Joseph W.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Stroeve, P (reprint author), Univ Calif Davis, Davis, CA 95616 USA.
EM pstroeve@ucdavis.edu
FU University of California [2007-03]; LLNL LDRD [FS-07-001]; U.S.
Department of Energy by Lawrence Livermore National Laboratory
[DE-AC52-07NA27344]
FX This work was supported by the University of California System-wide
Biotechnology Research & Education Program GREAT Training grant 2007-03
and by LLNL LDRD FS-07-001. Special thanks are expressed to Harold Levi,
Saleem Zaidi and Phillipe Renaud. Parts 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.
NR 28
TC 5
Z9 5
U1 0
U2 43
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2013
VL 15
IS 3
BP 965
EP 971
DI 10.1039/c2cp43400h
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA 052RY
UT WOS:000312217200030
PM 23211956
ER
PT J
AU Studier, W
AF Studier, William
TI In memoriam: John Dunn, Scientist Extraordinaire (May 29, 1944-July 13,
2012): Reminiscences of John's 40 years of exhilarating scientific
research at BNL
SO PROTEIN EXPRESSION AND PURIFICATION
LA English
DT Biographical-Item
C1 Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.
RP Studier, W (reprint author), Brookhaven Natl Lab, Dept Biol, Upton, NY 11973 USA.
NR 1
TC 0
Z9 0
U1 0
U2 3
PU ACADEMIC PRESS INC ELSEVIER SCIENCE
PI SAN DIEGO
PA 525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA
SN 1046-5928
J9 PROTEIN EXPRES PURIF
JI Protein Expr. Purif.
PD JAN
PY 2013
VL 87
IS 1
BP 1
EP 2
DI 10.1016/j.pep.2012.09.005
PG 2
WC Biochemical Research Methods; Biochemistry & Molecular Biology;
Biotechnology & Applied Microbiology
SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology
GA 052ZG
UT WOS:000312238600001
PM 23323273
ER
PT J
AU Koech, PK
Zhang, J
Kutnyakov, IV
Cosimbescu, L
Lee, SJ
Bowden, ME
Smurthwaite, TD
Heldebrant, DJ
AF Koech, Phillip K.
Zhang, Jian
Kutnyakov, Igor V.
Cosimbescu, Lelia
Lee, Suh-Jane
Bowden, Mark E.
Smurthwaite, Tricia D.
Heldebrant, David J.
TI Low viscosity alkanolguanidine and alkanolamidine liquids for CO2
capture
SO RSC ADVANCES
LA English
DT Article
ID IONIC LIQUIDS; SILYLATION; AMIDINES; DIAMINES; ANIONS
AB Global carbon dioxide (CO2) emission is expected to increase tremendously with the shift to coal-powered plants for energy generation. Capture and sequestration of CO2 are needed to mitigate environmental effects. Solvents currently used for this are the energy-intensive aqueous amines. Here we present 10 advanced solvents called alkanolguanidines and alkanolamidines that are potentially energy-efficient CO2-capture solvents. These solvents were synthesized in 1-3 steps from commercially available materials. One alkanolamidine derived from a 1,8-diazabicyclo[5.4.0]-undec-7-ene (DBU) base core has a low vapor pressure and a high viscosity, resulting in low CO2 uptake capacity at standard temperature and pressure (STP). Three imidazoline base derived alkanolamidines were non-viscous but do not bind CO2 at STP, however, under mild pressure they effectively capture 7-10 wt%, making them suitable for high-pressure CO2 capture. Six novel alkanolguanidine molecules have low vapor pressure and low viscosity (<10 cP) which enable high CO2 uptake at STP. These compounds bind CO2 chemically via the alcohol moiety forming zwitterionic guanidinium and amidinium alkylcarbonate ionic liquids. These materials can be regenerated thermally by heating the alkylcarbonate to 75 degrees C. CO2 binding capacities of up to 12 wt% were achieved using several of these compounds at STP. Through this study we found that alkanolguanidines have low viscosity, are non-volatile, have high CO2 uptake at STP and are tolerant to water; thus we selected one compound for physical property testing.
C1 [Koech, Phillip K.; Zhang, Jian; Kutnyakov, Igor V.; Cosimbescu, Lelia; Lee, Suh-Jane; Bowden, Mark E.; Smurthwaite, Tricia D.; Heldebrant, David J.] Pacific NW Natl Lab, Energy Proc & Mat Div, Richland, WA 99352 USA.
RP Koech, PK (reprint author), Pacific NW Natl Lab, Energy Proc & Mat Div, Richland, WA 99352 USA.
EM david.heldebrant@pnnl.gov
OI Lee, Suh-Jane/0000-0002-3396-5859; Koech, Phillip/0000-0003-2996-0593
FU Pacific Northwest National Laboratory (PNNL) Directed Research and
Development; U.S. Department of Energy's Office of Fossil Energy
[DE-0007466]
FX The authors acknowledge internal funding from Pacific Northwest National
Laboratory (PNNL) Directed Research and Development and the U.S.
Department of Energy's Office of Fossil Energy (Award DE-0007466)
managed by the National Energy Technology Laboratory. PNNL is proudly
operated by Battelle for the U.S. Department of Energy. We also thank Dr
Rui Zhang for high resolution mass spectroscopy analysis. We thank Rubin
J. McDougal and Louis V. Jasperson (Wiltec Research Co., Inc.) for
density and vapor pressure measurements and Dale Hume (ThermTest Inc)
NR 24
TC 16
Z9 16
U1 3
U2 93
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2046-2069
J9 RSC ADV
JI RSC Adv.
PY 2013
VL 3
IS 2
BP 566
EP 572
DI 10.1039/c2ra22801g
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA 052KN
UT WOS:000312196600037
ER
PT J
AU Chen, HH
Grassian, VH
Saraf, LV
Laskin, A
AF Chen, Haihan
Grassian, Vicki H.
Saraf, Laxmikant V.
Laskin, Alexander
TI Chemical imaging analysis of environmental particles using the focused
ion beam/scanning electron microscopy technique: microanalysis insights
into atmospheric chemistry of fly ash
SO ANALYST
LA English
DT Article
ID X-RAY-MICROANALYSIS; IRON SOLUBILITY; DUST PARTICLES; MINERAL DUST;
AEROSOLS; CLIMATE; OCEAN; SEM
AB Airborne fly ash from coal combustion may represent a source of bioavailable iron (Fe) in the open ocean. However, few studies have focused on Fe speciation and distribution in coal fly ash. In this study, chemical imaging of fly ash has been performed using a dual-beam focused ion beam/scanning electron microscope (FIB/SEM) system for a better understanding of how simulated atmospheric processing can modify the morphology, chemical composition and element distribution within individual particles. A novel approach has been applied for cross-sectioning fly ash particles with the FIB in order to explore element distribution within the interior of individual particles. Our results indicate that simulated atmospheric processing can cause disintegration of aluminosilicate glass, a dominant material in fly ash particles. Fe present in the inner core of fly ash spheres within the aluminosilicate phase is more easily mobilized compared with Fe oxides present as surface aggregates on the exterior of fly ash spheres. Fe dissolution depends strongly on Fe speciation in fly ash particles. The approach for preparation of a cross-sectioned specimen described here opens up new opportunities for particle microanalysis, particularly with respect to inorganic refractive materials like fly ash and mineral dust.
C1 [Saraf, Laxmikant V.; Laskin, Alexander] Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA.
[Chen, Haihan; Grassian, Vicki H.] Univ Iowa, Dept Chem & Biochem Engn, Iowa City, IA 52242 USA.
[Grassian, Vicki H.] Univ Iowa, Dept Chem, Iowa City, IA 52242 USA.
RP Laskin, A (reprint author), Pacific NW Natl Lab, WR Wiley Environm Mol Sci Lab, Richland, WA 99352 USA.
EM Alexander.Laskin@pnnl.gov
RI Chen, Haihan/F-3264-2014; Laskin, Alexander/I-2574-2012
OI Chen, Haihan/0000-0001-6360-2947; Laskin, Alexander/0000-0002-7836-8417
FU National Science foundation [CHE1012037]; Chemical Imaging Initiative
under the Laboratory Directed Research and Development funds of Pacific
Northwest National Laboratory (PNNL); DOE's Office of Biological and
Environmental Research at PNNL; U.S. Department of Energy [DE-AC06-76RLO
1830]
FX The UI group acknowledges support by the National Science foundation
under Grant no. CHE1012037. The PNNL group acknowledges support by the
Chemical Imaging Initiative under the Laboratory Directed Research and
Development funds of Pacific Northwest National Laboratory (PNNL). Any
opinions, findings, and conclusions or recommendations expressed in this
material are those of the authors and do not reflect the views of the
funding agencies. The CCSEM/EDX analysis was performed at the William R.
Wiley Environmental Molecular Sciences Laboratory, a national scientific
user facility sponsored by the DOE's Office of Biological and
Environmental Research and located at PNNL. PNNL is operated for the
U.S. Department of Energy by Battelle Memorial Institute under Contract
no. DE-AC06-76RLO 1830.
NR 31
TC 9
Z9 9
U1 2
U2 80
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0003-2654
J9 ANALYST
JI Analyst
PY 2013
VL 138
IS 2
BP 451
EP 460
DI 10.1039/c2an36318f
PG 10
WC Chemistry, Analytical
SC Chemistry
GA 050SM
UT WOS:000312074300010
PM 23207643
ER
PT J
AU Nguyen, TB
Nizkorodov, SA
Laskin, A
Laskin, J
AF Nguyen, Tran B.
Nizkorodov, Sergey A.
Laskin, Alexander
Laskin, Julia
TI An approach toward quantification of organic compounds in complex
environmental samples using high-resolution electrospray ionization mass
spectrometry
SO ANALYTICAL METHODS
LA English
DT Article
ID GAS-PHASE BASICITIES; PROTON AFFINITIES; ISOPRENE PHOTOOXIDATION;
EFFICIENCY SCALE; ALPHA-PINENE; ESI-MS; SECONDARY; AEROSOL; MATRIX;
MOLECULES
AB Quantitative analysis of individual compounds in complex mixtures using high-resolution electrospray ionization mass spectrometry (HR-ESI-MS) is complicated by differences in the ionization efficiencies of analyte molecules, mainly resulting in signal suppression during ionization. However, the ability to obtain concentration estimates of compounds in environmental samples is important for data interpretation and comparison. We introduce an approach for estimating mass concentrations of analytes observed in a multicomponent mixture by HR-ESI-MS, without prior separation. The approach relies, in part, on a matrix-matched calibration of the instrument using appropriate standards added to the analyte matrix. An illustration of how the proposed calibration can be applied in practice is provided for aqueous extracts of isoprene photooxidation secondary organic aerosol, with multifunctional organic acid standards. We show that the observed ion sensitivities in ESI are positively correlated with the "adjusted mass," defined as a product of the molecular mass and the H/C ratio in the molecule (adjusted mass = H/C x molecular mass). The correlation of the observed ESI sensitivity with adjusted mass is associated with the trends of the physical and chemical properties of organic compounds that affect ionization in the positive ion mode, i.e., gas-phase basicity, polarizability, and molecular size.
C1 [Nguyen, Tran B.; Nizkorodov, Sergey A.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
[Laskin, Alexander] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
[Laskin, Julia] Pacific NW Natl Lab, Chem & Mat Sci Div, Richland, WA 99352 USA.
RP Nizkorodov, SA (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
EM nizkorod@uci.edu; Julia.Laskin@pnnl.gov
RI Laskin, Julia/H-9974-2012; Laskin, Alexander/I-2574-2012; Nizkorodov,
Sergey/I-4120-2014
OI Laskin, Julia/0000-0002-4533-9644; Laskin,
Alexander/0000-0002-7836-8417; Nizkorodov, Sergey/0000-0003-0891-0052
FU NSF [AGS-1227579, CHEM-0909227]; Chemical Sciences Division, Office of
Basic Energy Sciences of the U.S. DOE; intramural research and
development program of the W.R. Wiley Environmental Molecular Sciences
Laboratory (EMSL); Office of Biological and Environmental Research of
the U.S.; Battelle Memorial Institute [DE-AC06-76RL0 1830]
FX The UCI group acknowledges support by the NSF grants AGS-1227579 (SAN)
and CHEM-0909227 (TBN). The PNNL group acknowledges support from the
Chemical Sciences Division (JL), Office of Basic Energy Sciences of the
U.S. DOE, and the intramural research and development program of the
W.R. Wiley Environmental Molecular Sciences Laboratory (EMSL). All
HR-ESI-MS analyses were performed at EMSL - a national scientific user
facility located at PNNL, and sponsored by the Office of Biological and
Environmental Research of the U.S. PNNL is operated for US DOE by
Battelle Memorial Institute under Contract No. DE-AC06-76RL0 1830.
NR 50
TC 10
Z9 10
U1 0
U2 58
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1759-9660
J9 ANAL METHODS-UK
JI Anal. Methods
PY 2013
VL 5
IS 1
BP 72
EP 80
DI 10.1039/c2ay25682g
PG 9
WC Chemistry, Analytical; Food Science & Technology; Spectroscopy
SC Chemistry; Food Science & Technology; Spectroscopy
GA 049FO
UT WOS:000311968000009
ER
PT J
AU Waidmann, CR
Pierpont, AW
Batista, ER
Gordon, JC
Martin, RL
Silks, LA
West, RM
Wu, RL
AF Waidmann, Christopher R.
Pierpont, Aaron W.
Batista, Enrique R.
Gordon, John C.
Martin, Richard L.
Silks, L. A. Pete
West, Ryan M.
Wu, Ruilian
TI Functional group dependence of the acid catalyzed ring opening of
biomass derived furan rings: an experimental and theoretical study
SO CATALYSIS SCIENCE & TECHNOLOGY
LA English
DT Article
ID SOLVATION FREE-ENERGIES; SET MODEL CHEMISTRY; TRANSPORTATION FUELS;
CARBONYL-COMPOUNDS; LEVULINIC ACID; FAST PYROLYSIS; LIQUID FUELS;
HARTREE-FOCK; GAS-PHASE; DERIVATIVES
AB We describe studies of Bronsted acid catalyzed ring opening of substituted furans contained within biomass derived C-8- and C-9-molecules. Ring opening occurs homogeneously under relatively mild conditions of 80 degrees C using catalytic hydrochloric acid. In the case of 4-(5-methyl-2-furyl)-2-butanone (1a), the reaction proceeds to a single product in up to 92% yield after 24 hours. For 4-(2-furanyl)-2-butanone (1b) and 4-(5-hydroxymethyl)-2-furanyl-2-butanone (1c), however, multiple products are observed, illustrating the significant influence of furan ring substituents on the reactivity of this class of compounds. The generality of these reaction pathways was tested using several other similar substrates. Kinetics experiments indicate that ring opening of 1a occurs via specific acid catalysis, and computations elucidate the effect of initial protonation on the reaction pathway. Calculated pK(a) values were calibrated against experimentally measured values and are consistent with observed reactivities. Inclusion of explicit, hydrogen-bonded water molecules in addition to the SMD solvent model is necessary when studying protonation of alcohol and ketone groups.
C1 [Waidmann, Christopher R.; Gordon, John C.] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA.
[Pierpont, Aaron W.; Batista, Enrique R.; Martin, Richard L.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Silks, L. A. Pete; Wu, Ruilian] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM 87545 USA.
[West, Ryan M.] Procter & Gamble, W Chester, OH 45069 USA.
RP Waidmann, CR (reprint author), Los Alamos Natl Lab, Div Chem, POB 1663, Los Alamos, NM 87545 USA.
EM jgordon@lanl.gov
OI Silks, Pete/0000-0002-2993-5630
FU Laboratory Directed Research and Development Program at LANL
FX This work was supported by the Laboratory Directed Research and
Development Program at LANL.
NR 89
TC 29
Z9 33
U1 1
U2 68
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2044-4753
J9 CATAL SCI TECHNOL
JI Catal. Sci. Technol.
PY 2013
VL 3
IS 1
BP 106
EP 115
DI 10.1039/c2cy20395b
PG 10
WC Chemistry, Physical
SC Chemistry
GA 049FZ
UT WOS:000311969200012
ER
PT J
AU Netirojjanakul, C
Witus, LS
Behrens, CR
Weng, CH
Iavarone, AT
Francis, MB
AF Netirojjanakul, Chawita
Witus, Leah S.
Behrens, Christopher R.
Weng, Chih-Hisang
Iavarone, Anthony T.
Francis, Matthew B.
TI Synthetically modified Fc domains as building blocks for immunotherapy
applications
SO CHEMICAL SCIENCE
LA English
DT Article
ID BIOMIMETIC TRANSAMINATION REACTION; MONOCLONAL-ANTIBODIES; PROTEIN
MODIFICATION; PULMONARY DELIVERY; CANCER-THERAPY; EMERGING CLASS;
BINDING-SITE; LIVE CELLS; HUMAN IGG1; APTAMERS
AB Chemically based protein modification methods could provide useful strategies for the generation of antibody mimics. However, the highly complex structures of antibody domains make it exceptionally difficult to modify these proteins in a single or small number of locations. This complexity includes the presence of multiple polypeptide chains, extensive disulfide networks, and critically important glycosylation patterns, all of which must remain intact to obtain biological function. In this work, we have created novel antibody mimics by installing synthetic molecules at the N-termini of crystallizable fragment domains (Fc's) via a chemical modification approach. First, a pyridoxal 5'-phosphate (PLP) mediated N-terminal transamination reaction provided a compatible method for site-selectively installing ketones as reactive handles on Fc domains. High levels of conversion were achieved. For elaboration of the newly installed chemical handles, we used two strategies for the ligation of our desired compounds to the protein. In the first, we used alpha-effect amines to create oxime or hydrazone linkages. Alternatively, we used the ketone as a site to introduce a second reaction handle: an aniline group that can participate in a recently reported oxidative coupling reaction. The oxidative coupling provides a highly efficient ligation strategy requiring very short reaction times (two min or less) at room temperature. By combining the advantages of synthetic targeting agents (e.g. high stability, low cost, and facile and reproducible production and discovery) with the ability of Fc domains to mediate targeted cell death and extend plasma half-life, these new hybrid agents may possess the best qualities of both. As an initial proof of concept, Fc domains were functionalized with DNA aptamers. The specificity of the aptamers for binding their cellular targets was demonstrated, as was the ability of the modified Fc domains to bind to complement proteins. The full assessment of the immunological properties of these hybrid constructs is currently underway.
C1 [Netirojjanakul, Chawita; Witus, Leah S.; Behrens, Christopher R.; Weng, Chih-Hisang; Iavarone, Anthony T.; Francis, Matthew B.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Iavarone, Anthony T.] Univ Calif Berkeley, Inst QB3, Berkeley, CA 94720 USA.
[Francis, Matthew B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Francis, MB (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM mbfrancis@berkeley.edu
FU DOD Breast Cancer Research Program [BC016995]; HHMI International
Student Research Fellowship; Abramson Graduate Scholarship; DOE CARE
(California Alliance for Radiotracer Education) [DESC0002061]; UC
Berkeley Chemical Biology Graduate Program [1 T32 GMO66698]
FX These studies were generously supported by the DOD Breast Cancer
Research Program (BC016995). CN was supported by a HHMI International
Student Research Fellowship and an Abramson Graduate Scholarship. CRB
was supported by DOE CARE (California Alliance for Radiotracer
Education) grant DESC0002061. The UC Berkeley Chemical Biology Graduate
Program (Training Grant 1 T32 GMO66698) is also acknowledged for their
support of CRB and LSW. We would also like to thank Dr Michelle Farkas
and Samuel Sternberg for helpful discussion.
NR 57
TC 15
Z9 15
U1 1
U2 45
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
J9 CHEM SCI
JI Chem. Sci.
PY 2013
VL 4
IS 1
BP 266
EP 272
DI 10.1039/c2sc21365f
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA 049GT
UT WOS:000311971500028
ER
PT J
AU Schultz, BJ
Jaye, C
Lysaght, PS
Fischer, DA
Prendergast, D
Banerjee, S
AF Schultz, Brian J.
Jaye, Cherno
Lysaght, Patrick S.
Fischer, Daniel A.
Prendergast, David
Banerjee, Sarbajit
TI On chemical bonding and electronic structure of graphene-metal contacts
SO CHEMICAL SCIENCE
LA English
DT Article
ID SPECTROSCOPY; SURFACES; MICROSCOPY; SCATTERING; DEVICES; LAYERS; FILMS
AB The nature of chemical bonding at graphene-metal interfaces is intriguing from a fundamental perspective and has great relevance for contacts to novel spintronics and high-frequency electronic devices. Here, we use near-edge X-ray absorption fine structure (NEXAFS) spectroscopy in conjunction with Raman spectroscopy and first-principles density functional theory to examine chemical bonding and perturbation of the pi-electron cloud at graphene-metal interfaces. Graphene-metal bonding has been contrasted for graphene interfaced with single-crystalline metals, polycrystalline metal foils, and with evaporated metal overlayers and is seen to be strongest at the last noted interface. Strong covalent metal-d-graphene-pi hybridization and hole doping of graphene is observed upon deposition of Ni and Co metal contacts onto graphene/SiO2 and is significantly stronger for these metals in comparison to Cu. Of single-crystalline substrates, the most commensurate (111) facets exhibit the strongest interactions with the graphene lattice. First-principles electronic structure simulations, validated by direct comparison of simulated spectra with NEXAFS measurements, suggest that metal deposition induces a loss of degeneracy between the alpha- and beta-graphene sublattices and that spin-majority and spin-minority channels are distinctly coupled to graphene, contributing to splitting of the characteristic pi* resonance. Finally, the electronic structure of graphene is found to be far less perturbed by metal deposition when the p cloud is pinned to an underlying substrate; this remarkable behaviour of "sandwich" structures has been attributed to electronic accessibility of only one face of graphene and illustrates the potential for anisotropic functionalization.
C1 [Schultz, Brian J.; Banerjee, Sarbajit] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.
[Jaye, Cherno; Fischer, Daniel A.] NIST, Mat Measurement Lab, Gaithersburg, MD 20899 USA.
[Lysaght, Patrick S.] SEMATECH, Front End Proc Div, Austin, TX 78741 USA.
[Prendergast, David] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Banerjee, S (reprint author), SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.
EM sb244@buffalo.edu
RI Foundry, Molecular/G-9968-2014
FU Office of Science, Office of Basic Energy Sciences, of the U. S.
Department of Energy [DE-AC02-05CH11231]
FX We acknowledge the New York State Energy Research and Development
Authority for partial support of this work. Certain commercial names are
presented in this manuscript for purposes of illustration and do not
constitute an endorsement by NIST. Density functional theory simulations
were performed as a User Project at the Molecular Foundry, Lawrence
Berkeley National Laboratory, which is supported by the Office of
Science, Office of Basic Energy Sciences, of the U. S. Department of
Energy, under Contract No. DE-AC02-05CH11231.
NR 51
TC 32
Z9 32
U1 4
U2 151
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
J9 CHEM SCI
JI Chem. Sci.
PY 2013
VL 4
IS 1
BP 494
EP 502
DI 10.1039/c2sc21018e
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA 049GT
UT WOS:000311971500059
ER
PT J
AU Guo, WD
Lim, CJ
Bi, XT
Sokhansanj, S
Melin, S
AF Guo, Wendi
Lim, C. Jim
Bi, Xiaotao
Sokhansanj, Shahab
Melin, Staffan
TI Determination of effective thermal conductivity and specific heat
capacity of wood pellets
SO FUEL
LA English
DT Article
DE Effective thermal conductivity; Specific heat capacity; Moisture
content; Wood pellets; Self-heating
ID SOFTWOOD CHAR; TEMPERATURE; PARTICLES; PYROLYSIS; BARK
AB Effective thermal conductivity and specific heat capacity are important properties for studying the self-heating during wood pellets storage. A modified line heat source within a wood pellets container was used to determine the thermal conductivity and specific heat capacity of wood pellets with moisture content ranging from 1.4% to 9% w.b. A second order partial differential equation describing transient temperature distribution within the test container was numerically solved for temporal and spatial temperatures. The difference between experimental and numerical temperatures was minimized to estimate an effective thermal conductivity and specific heat capacity for the bulk pellets. The estimated thermal conductivity ranged from 0.146 to 0.192 W/(m K) increasing with moisture content. An empirical relationship among effective thermal conductivity, moisture content and porosity was developed. The dependence of effective thermal conductivity on pellets size was negligible. The estimated specific heat capacity of pellets ranged from 1.074 to 1.253 kJ/(kg K) in the tested range. A relation between specific heat capacity and moisture content was developed for general wood pellets. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Guo, Wendi; Lim, C. Jim; Bi, Xiaotao; Sokhansanj, Shahab; Melin, Staffan] Univ British Columbia, Dept Chem & Biol Engn, Vancouver, BC V6T 1Z3, Canada.
[Sokhansanj, Shahab] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
RP Lim, CJ (reprint author), Univ British Columbia, Dept Chem & Biol Engn, Vancouver, BC V6T 1Z3, Canada.
EM cjlim@chbe.ubc.ca
FU Natural Sciences and Engineering Research Council of Canada (NSERC-CRD)
[CRDPJ342219-06]; Wood Pellet Association of Canada [11R42500]; Office
of Biomass Program of the US Department of Energy
FX This research is funded in parts by the Natural Sciences and Engineering
Research Council of Canada (NSERC-CRD Grant: CRDPJ342219-06); Wood
Pellet Association of Canada (Grant-11R42500). We acknowledge the
support from Office of Biomass Program of the US Department of Energy.
NR 34
TC 20
Z9 20
U1 2
U2 30
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0016-2361
EI 1873-7153
J9 FUEL
JI Fuel
PD JAN
PY 2013
VL 103
BP 347
EP 355
DI 10.1016/j.fuel.2012.08.037
PG 9
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA 048SF
UT WOS:000311932200044
ER
PT J
AU Clarkson, CR
Solano, N
Bustin, RM
Bustin, AMM
Chalmers, GRL
He, L
Melnichenko, YB
Radlinski, AP
Blach, TP
AF Clarkson, C. R.
Solano, N.
Bustin, R. M.
Bustin, A. M. M.
Chalmers, G. R. L.
He, L.
Melnichenko, Y. B.
Radlinski, A. P.
Blach, T. P.
TI Pore structure characterization of North American shale gas reservoirs
using USANS/SANS, gas adsorption, and mercury intrusion
SO FUEL
LA English
DT Article
DE Shale gas; Pore structure; Small-angle neutron scattering; Gas
adsorption; Mercury intrusion
ID ANGLE NEUTRON-SCATTERING; BITUMINOUS COAL; ROCKS; MICROSTRUCTURE;
DISTRIBUTIONS; PRESSURE; POROSITY; METHANE; VOLUME; SANS
AB Small-angle and ultra-small-angle neutron scattering (SANS and USANS), low-pressure adsorption (N-2 and CO2), and high-pressure mercury intrusion measurements were performed on a suite of North American shale reservoir samples providing the first ever comparison of all these techniques for characterizing the complex pore structure of shales. The techniques were used to gain insight into the nature of the pore structure including pore geometry, pore size distribution and accessible versus inaccessible porosity. Reservoir samples for analysis were taken from currently-active shale gas plays including the Barnett, Marcellus, Haynesville, Eagle Ford, Woodford, Muskwa, and Duvernay shales.
Low-pressure adsorption revealed strong differences in BET surface area and pore volumes for the sample suite, consistent with variability in composition of the samples. The combination of CO2 and N-2 adsorption data allowed pore size distributions to be created for micro-meso-macroporosity up to a limit of similar to 1000 angstrom. Pore size distributions are either uni- or multi-modal. The adsorption-derived pore size distributions for some samples are inconsistent with mercury intrusion data, likely owing to a combination of grain compression during high-pressure intrusion, and the fact that mercury intrusion yields information about pore throat rather than pore body distributions.
SANS/USANS scattering data indicate a fractal geometry (power-law scattering) for a wide range of pore sizes and provide evidence that nanometer-scale spatial ordering occurs in lower mesopore-micropore range for some samples, which may be associated with inter-layer spacing in clay minerals. SANS/USANS pore radius distributions were converted to pore volume distributions for direct comparison with adsorption data. For the overlap region between the two methods, the agreement is quite good. Accessible porosity in the pore size (radius) range 5 nm-10 mu m was determined for a Barnett shale sample using the contrast matching method with pressurized deuterated methane fluid. The results demonstrate that accessible porosity is pore-size dependent. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [Clarkson, C. R.; Solano, N.] Univ Calgary, Dept Geosci, Calgary, AB T2N 1N4, Canada.
[Bustin, R. M.; Bustin, A. M. M.; Chalmers, G. R. L.] Dept Earth & Ocean Sci, Vancouver, BC V62 1Z4, Canada.
[He, L.; Melnichenko, Y. B.] Oak Ridge Natl Lab, Neutron Scattering Sci Div, Oak Ridge, TN 37831 USA.
[Radlinski, A. P.; Blach, T. P.] Griffith Univ, Queensland Micro & Nanotechnol Ctr, Brisbane, Qld 4111, Australia.
[Radlinski, A. P.] Indiana Univ, Indiana Geol Survey, Bloomington, IN USA.
RP Clarkson, CR (reprint author), Univ Calgary, Dept Geosci, 2500 Univ Dr NW, Calgary, AB T2N 1N4, Canada.
EM clarksoc@ucalgary.ca
OI Chalmers, Gareth/0000-0001-6648-5619; He, Lilin/0000-0002-9560-8101
FU Society of Petroleum Engineers Canada Region STAR Fellowship; Geoscience
BC; Laboratory Directed Research and Development Program; Scientific
User Facilities Division, Office of Basic Energy Sciences, US Department
of Energy; ORNL Postdoctoral Research Associates Program; National
Science Foundation [DMR-0454672]
FX Chris Clarkson would like to acknowledge Encana for support of his Chair
position in Unconventional Gas at the University of Calgary. Funding for
Nisael Solano's work was provided in part by a Society of Petroleum
Engineers Canada Region STAR Fellowship provided to Solano as well as by
the sponsors of the Tight Oil Consortium, hosted at the University of
Calgary.; Marc Bustin would like to acknowledge Geoscience BC for a
grant provided to support this research.; The authors would also like to
acknowledge D.F.R. Mildner for his help during USANS experiments. The
research at Oak Ridge National Laboratory's High Flux Isotope Reactor
was sponsored by the Laboratory Directed Research and Development
Program and the Scientific User Facilities Division, Office of Basic
Energy Sciences, US Department of Energy. This research was supported in
part by the ORNL Postdoctoral Research Associates Program, administered
jointly by the ORNL and the Oak Ridge Institute for Science and
Education. The elements of this work utilizing the BT-5 instrument at
the NCNR were supported in part by the National Science Foundation under
agreement No. DMR-0454672.
NR 29
TC 197
Z9 225
U1 30
U2 329
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0016-2361
EI 1873-7153
J9 FUEL
JI Fuel
PD JAN
PY 2013
VL 103
BP 606
EP 616
DI 10.1016/j.fuel.2012.06.119
PG 11
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA 048SF
UT WOS:000311932200076
ER
PT J
AU MacDonald, ME
Davidson, DF
Hanson, RK
Pitz, WJ
Mehl, M
Westbrook, CK
AF MacDonald, Megan E.
Davidson, David F.
Hanson, Ronald K.
Pitz, William J.
Mehl, Marco
Westbrook, Charles K.
TI Formulation of an RP-1 pyrolysis surrogate from shock tube measurements
of fuel and ethylene time histories
SO FUEL
LA English
DT Article
DE Rocket propellant RP-1; Laser absorption; Shock tubes; Pyrolysis;
Ethylene time-histories
ID HIGH-TEMPERATURE STABILIZERS; SIMILAR HYDROCARBON MIXTURES; PHASE
THERMAL-DECOMPOSITION; IGNITION DELAY TIMES; N-DODECANE; JET FUELS;
REFERENCE COMPONENTS; REACTION-MECHANISM; AVIATION FUELS; KINETIC-MODEL
AB RP-1 and ethylene time histories have been measured during RP-1 pyrolysis, allowing determination of ethylene yields and overall fuel decomposition rates for RP-1 near 20 atm and between 1050 K and 1500 K. A decomposition surrogate for RP-1 was formulated using the components n-dodecane, methylcyclohexane, and iso-cetane by targeting three decomposition characteristics of the fuel: compound class, overall fuel decomposition rate, and ethylene yield. Decomposition of this surrogate mixture was modeled using a newly developed detailed mechanism and the simulations are compared to the experimentally measured RP-1 and ethylene time histories. Comparisons between modeled and measured ethylene yields and overall fuel decomposition rates are also reported. (C) 2012 Elsevier Ltd. All rights reserved.
C1 [MacDonald, Megan E.; Davidson, David F.; Hanson, Ronald K.] Stanford Univ, Stanford, CA 94305 USA.
[Pitz, William J.; Mehl, Marco; Westbrook, Charles K.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Davidson, DF (reprint author), Stanford Univ, Stanford, CA 94305 USA.
EM dfd@stanford.edu
RI Mehl, Marco/A-8506-2009
OI Mehl, Marco/0000-0002-2227-5035
FU ERC Incorporated at the Air Force Research Laboratory
FX This work was supported by ERC Incorporated at the Air Force Research
Laboratory, with Dr. David Campbell as program manager and Matthew
Billingsley as contract monitor. Model development work by CKW, WJP and
MM was supported by the U.S. Department of Energy through the Lawrence
Livermore National Laboratory. These input files for the LLNL - mix
model are available as Supplementary material to this publication and
from the LLNL website at:
https://www-pls.llnl.gov/?url=science_and_technology-chemistry-combustio
n.
NR 68
TC 5
Z9 5
U1 5
U2 36
PU ELSEVIER SCI LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, OXON, ENGLAND
SN 0016-2361
EI 1873-7153
J9 FUEL
JI Fuel
PD JAN
PY 2013
VL 103
BP 1051
EP 1059
DI 10.1016/j.fuel.2012.10.008
PG 9
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA 048SF
UT WOS:000311932200131
ER
PT J
AU Bruno, G
Wheaton, BR
Clausen, B
Sisneros, T
AF Bruno, Giovanni
Wheaton, Bryan R.
Clausen, Bjorn
Sisneros, Thomas
TI Microstress partitioning in porous and microcracked synthetic cordierite
SO SCRIPTA MATERIALIA
LA English
DT Article
DE Cordierite; Microstrains and stresses; Neutron diffraction; Coefficient
of thermal expansion; Anisotropy
ID THERMAL-EXPANSION; ELASTICITY; STRAIN
AB diffraction allowed us to observe lattice strains as a function of temperature. The transfer of grain microstrain (and stress) between the main (orthorhombic) cordierite phase and the minority spinel phase could be experimentally captured and rationalized by simple stress balance equations. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Bruno, Giovanni; Wheaton, Bryan R.] Corning Inc, S&T, Corning, NY 14831 USA.
[Clausen, Bjorn] Los Alamos Natl Lab, LANSCE LC, Los Alamos, NM 87545 USA.
RP Bruno, G (reprint author), Corning Inc, S&T, CMP SP FR06, Corning, NY 14831 USA.
EM brunog@coming.com
RI Lujan Center, LANL/G-4896-2012; Bruno, Giovanni/E-2817-2013; Clausen,
Bjorn/B-3618-2015
OI Clausen, Bjorn/0000-0003-3906-846X
FU Department of Energy's Office of Basic Energy Sciences; Los Alamos
National Security LLC under DOE [DE-AC52-06NA25396]
FX This work has benefited from the use of the Lujan Neutron Scattering
Center at LANSCE, funded by the Department of Energy's Office of Basic
Energy Sciences. Los Alamos National Laboratory is operated by Los
Alamos National Security LLC under DOE Contract DE-AC52-06NA25396.
NR 25
TC 2
Z9 2
U1 0
U2 13
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6462
J9 SCRIPTA MATER
JI Scr. Mater.
PD JAN
PY 2013
VL 68
IS 2
BP 100
EP 103
DI 10.1016/j.scriptamat.2012.09.015
PG 4
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 050MU
UT WOS:000312058200002
ER
PT J
AU Zhang, RF
Germann, TC
Wang, J
Liu, XY
Beyerlein, IJ
AF Zhang, R. F.
Germann, T. C.
Wang, J.
Liu, X-Y.
Beyerlein, I. J.
TI Role of interface structure on the plastic response of Cu/Nb
nanolaminates under shock compression: Non-equilibrium molecular
dynamics simulations
SO SCRIPTA MATERIALIA
LA English
DT Article
DE Cu/Nb; Nanocomposites; Molecular dynamics; Shock compression;
Dislocation nucleation
ID COMPOSITES; STRENGTH; METALS; DEFORMATION; MECHANISMS
AB We utilize non-equilibrium molecular dynamics simulations to reveal the dislocation processes underlying the recently observed pronounced effect of bimetal interface structures on the plastic response of Cu/Nb nanolayered composites to shock compression. Critical shock pressures to nucleate and transmit dislocations across an atomically flat interface are shown to be substantially higher than those from a faceted interface, due to atomic-level interface characteristics that cause these two types of interfaces to nucleate, absorb and transmit dislocations by significantly different mechanisms. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Zhang, R. F.; Germann, T. C.; Beyerlein, I. J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Wang, J.; Liu, X-Y.] Los Alamos Natl Lab, Mat Sci & Technol Div, Los Alamos, NM 87545 USA.
RP Germann, TC (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
EM tcg@lanl.gov; irene@lanl.gov
RI Beyerlein, Irene/A-4676-2011; Wang, Jian/F-2669-2012;
OI Wang, Jian/0000-0001-5130-300X; Germann, Timothy/0000-0002-6813-238X
FU LANL; Center for Materials at Irradiation and Mechanical Extremes, an
Energy Frontier Research Center; US Department of Energy, Office of
Science, Office of Basic Energy Sciences [2008LANL1026]
FX R.F.Z. would like to acknowledge support by a LANL Director's
Postdoctoral Fellowship. I.J.B., T.C.G. and J.W. were supported by the
Center for Materials at Irradiation and Mechanical Extremes, an Energy
Frontier Research Center funded by the US Department of Energy, Office
of Science, Office of Basic Energy Sciences under Award No.
2008LANL1026.
NR 27
TC 29
Z9 29
U1 3
U2 60
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6462
J9 SCRIPTA MATER
JI Scr. Mater.
PD JAN
PY 2013
VL 68
IS 2
BP 114
EP 117
DI 10.1016/j.scriptamat.2012.09.022
PG 4
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 050MU
UT WOS:000312058200006
ER
PT J
AU Wu, D
Zhang, JY
Huang, JC
Bei, H
Nieh, TG
AF Wu, D.
Zhang, Junyan
Huang, J. C.
Bei, H.
Nieh, T. G.
TI Grain-boundary strengthening in nanocrystalline chromium and the
Hall-Petch coefficient of body-centered cubic metals
SO SCRIPTA MATERIALIA
LA English
DT Article
DE Grain boundaries; Nanocrystalline metal; Nanoindentation; Hall-Petch
effect
ID STRAIN-RATE SENSITIVITY; MECHANICAL-PROPERTIES; SINGLE-CRYSTALS;
FLOW-STRESS; TEMPERATURE-DEPENDENCE; PLASTIC-DEFORMATION; THIN-FILMS;
SIZE; BEHAVIOR; IRON
AB Nanocrystalline Cr (nc-Cr) was synthesized by electrodeposition. Samples with various grain sizes (19-57 nm) were prepared by annealing the as-deposited sample. Microstructures were examined using X-ray and electron microscopy, and the mechanical properties were evaluated using nanoindentation. The strength of nc-Cr samples apparently obeyed the classical Hall-Petch relationship. It was found that hardening potency caused by grain refinement was generally higher in body-centered cubic metals than that in face-centered cubic and hexagonal close-packed metals. A possible explanation was offered. (C) 2012 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
C1 [Wu, D.; Nieh, T. G.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
[Zhang, Junyan] Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China.
[Huang, J. C.] Natl Sun Yat Sen Univ, Dept Mat & Optoelect Sci, Kaohsiung 804, Taiwan.
[Bei, H.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Nieh, TG (reprint author), Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
EM tnieh@utk.edu
RI Bei, Hongbin/I-6576-2012; Nieh, Tai-Gang/G-5912-2011; Huang, J.
/C-4276-2013; Wu, Dong/H-2817-2015;
OI Nieh, Tai-Gang/0000-0002-2814-3746; Wu, Dong/0000-0001-6465-6138; Bei,
Hongbin/0000-0003-0283-7990
FU National Science Foundation [DMR-0905979]; US Department of Energy,
Basic Energy Sciences, Materials Sciences and Engineering Division
FX This work was supported by the National Science Foundation under
Contract DMR-0905979 (T.G.N. and D.W.). H.B. was supported by the US
Department of Energy, Basic Energy Sciences, Materials Sciences and
Engineering Division. We would like to thank Dr. Ian Liu, NSYSU, for his
technical contribution of the TEM work.
NR 49
TC 38
Z9 39
U1 6
U2 64
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6462
J9 SCRIPTA MATER
JI Scr. Mater.
PD JAN
PY 2013
VL 68
IS 2
BP 118
EP 121
DI 10.1016/j.scriptamat.2012.09.025
PG 4
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 050MU
UT WOS:000312058200007
ER
PT J
AU Cheng, GM
Yuan, H
Jian, WW
Xu, WZ
Millett, PC
Zhu, YT
AF Cheng, G. M.
Yuan, H.
Jian, W. W.
Xu, W. Z.
Millett, P. C.
Zhu, Y. T.
TI Deformation-induced omega phase in nanocrystalline Mo
SO SCRIPTA MATERIALIA
LA English
DT Article
DE Phase transformation; Nanocrystalline; Body-centered cubic; Deformation
mechanism; High-pressure torsion
ID HIGH-PRESSURE TORSION; TENSILE DUCTILITY; FCC METALS; TRANSFORMATION;
ALLOYS; BETA; STRENGTH; TANTALUM
AB A deformation-induced hexagonal omega phase was first observed in pure nanocrystalline body-centered cubic (bcc) Mo using high-resolution transmission electron microscopy. As the grains were refined into nanometer sizes by deformation using high-pressure torsion under a pressure of similar to 4 GPa at room temperature, the omega phase formed at the grain boundaries of bcc Mo with a crystallographic relationship close to the {1 1 2}< 1 1 1 > twin orientation. Its formation was mainly attributed to the shear deformation on {1 1 2} planes in bcc Mo. Published by Elsevier Ltd. on behalf of Acta Materialia Inc.
C1 [Cheng, G. M.; Yuan, H.; Jian, W. W.; Xu, W. Z.; Zhu, Y. T.] N Carolina State Univ, Dept Mat Sci & Engn, Raleigh, NC 27695 USA.
[Millett, P. C.] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
RP Zhu, YT (reprint author), N Carolina State Univ, Dept Mat Sci & Engn, Box 7907, Raleigh, NC 27695 USA.
EM ytzhu@ncsu.edu
RI Zhu, Yuntian/B-3021-2008; Jian, Weiwei/F-1200-2013; Yuan,
Hao/J-6139-2012; Xu, Weizong/G-3328-2014; Cheng, Guangming/F-8999-2010
OI Zhu, Yuntian/0000-0002-5961-7422; Yuan, Hao/0000-0002-4879-3420; Xu,
Weizong/0000-0003-0030-8606; Cheng, Guangming/0000-0001-5852-1341
FU Laboratory Directed Research and Development Program Office of the Idaho
National Laboratory
FX This work was supported by the Laboratory Directed Research and
Development Program Office of the Idaho National Laboratory. The authors
wish to thank Dr. Dieter Wolf, whose insight and discussions with the
authors inspired and initiated the current study of bcc metals.
NR 28
TC 16
Z9 16
U1 6
U2 52
PU PERGAMON-ELSEVIER SCIENCE LTD
PI OXFORD
PA THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND
SN 1359-6462
J9 SCRIPTA MATER
JI Scr. Mater.
PD JAN
PY 2013
VL 68
IS 2
BP 130
EP 133
DI 10.1016/j.scriptamat.2012.09.033
PG 4
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary;
Metallurgy & Metallurgical Engineering
SC Science & Technology - Other Topics; Materials Science; Metallurgy &
Metallurgical Engineering
GA 050MU
UT WOS:000312058200010
ER
PT J
AU Vaska, P
Cao, TY
AF Vaska, Paul
Cao, Tuoyu
TI The State of Instrumentation for Combined Positron Emission Tomography
and Magnetic Resonance Imaging
SO SEMINARS IN NUCLEAR MEDICINE
LA English
DT Review
ID TIME-OF-FLIGHT; RESOLUTION RESEARCH TOMOGRAPH; SIMULTANEOUS PET-MRI;
PERFORMANCE EVALUATION; SIMULTANEOUS PET/MRI; INITIAL EXPERIENCES;
OPTICAL-FIBERS; SCANNER; SYSTEM; BRAIN
AB Efforts at developing instrumentation for combined positron emission tomography and magnetic resonance imaging have gained considerable momentum in recent years, propelled in particular by new photosensor technologies. Small preclinical prototype systems developed in academia have been scaled up to full-scale small-animal imagers, and commercial whole-body clinical positron emission tomography-magnetic resonance imaging systems are now available. A wide variety of architectures are reviewed, from sequential to simultaneous and preclinical to clinical. Whereas scintillators retain their role for gamma-ray conversion, light guides, photosensors, and electronic readout methods vary widely. Common themes relating to the technical challenges are presented, including electromagnetic interference and shielding. Technological directions that will likely gain in importance in the future are discussed, such as the ability to measure time of flight and depth of interaction. Semin Nucl Med 43:11-18 (C) 2013 Elsevier Inc. All rights reserved.
C1 [Vaska, Paul] Brookhaven Natl Lab, Dept Med, Upton, NY 11973 USA.
[Vaska, Paul; Cao, Tuoyu] SUNY Stony Brook, Dept Biomed Engn, Stony Brook, NY 11794 USA.
RP Vaska, P (reprint author), Brookhaven Natl Lab, Dept Med, Bldg 490,POB 5000, Upton, NY 11973 USA.
EM paul.vaska@stonybrook.edu
NR 63
TC 11
Z9 12
U1 2
U2 22
PU W B SAUNDERS CO-ELSEVIER INC
PI PHILADELPHIA
PA 1600 JOHN F KENNEDY BOULEVARD, STE 1800, PHILADELPHIA, PA 19103-2899 USA
SN 0001-2998
J9 SEMIN NUCL MED
JI Semin. Nucl. Med.
PD JAN
PY 2013
VL 43
IS 1
BP 11
EP 18
DI 10.1053/j.semnuclmed.2012.08.003
PG 8
WC Radiology, Nuclear Medicine & Medical Imaging
SC Radiology, Nuclear Medicine & Medical Imaging
GA 050GT
UT WOS:000312041900003
PM 23178085
ER
PT J
AU Murnen, HK
Rosales, AM
Dobrynin, AV
Zuckermann, RN
Segalman, RA
AF Murnen, Hannah K.
Rosales, Adrianne M.
Dobrynin, Andrey V.
Zuckermann, Ronald N.
Segalman, Rachel A.
TI Persistence length of polyelectrolytes with precisely located charges
SO SOFT MATTER
LA English
DT Article
ID X-RAY-SCATTERING; ANGLE NEUTRON-SCATTERING; EXCLUDED-VOLUME;
LIGHT-SCATTERING; IONIC-STRENGTH; CONJUGATED POLYELECTROLYTE; COUNTERION
CONDENSATION; COLLIGATIVE PROPERTIES; INTRINSIC-VISCOSITY;
AQUEOUS-SOLUTIONS
AB The conformation of polyelectrolytes in aqueous salt solutions is closely related to their self-assembly properties. In particular, the persistence length has a large impact on how the chain can arrange itself. In this work, biomimetic poly N-substituted glycines (polypeptoids) have been designed to position charged side chains at precise distances from each other to elucidate the relationship between the spacing of the charges along the backbone, the ionic strength, and the persistence length. Using small angle neutron scattering (SANS), it is shown that at low ionic strength, polypeptoids with charged groups located closer to each other along the polymer backbone are stiffer than those with the charged groups spaced further apart. At high ionic strength, the total persistence length decreases for both macromolecules because the electrostatic repulsions between ionized groups are screened. The measured persistence lengths were compared to those calculated using a discrete chain model with bending rigidity, and it is shown that the electrostatic persistence length scales quadratically with the Debye screening length. It is also shown that the bare persistence length of a molecule with alternating ionizable and hydrophilic groups is larger than that of a molecule containing 100% ionizable groups. This difference can be attributed to the longer hydrophilic side chains that may induce local chain stiffening.
C1 [Murnen, Hannah K.; Rosales, Adrianne M.; Segalman, Rachel A.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
[Dobrynin, Andrey V.] Univ Connecticut, Inst Mat Sci, Storrs, CT 06269 USA.
[Zuckermann, Ronald N.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Segalman, RA (reprint author), Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
EM segalman@berkeley.edu
RI Dobrynin, Andrey/B-9472-2013; Zuckermann, Ronald/A-7606-2014; Foundry,
Molecular/G-9968-2014;
OI Dobrynin, Andrey/0000-0002-6484-7409; Zuckermann,
Ronald/0000-0002-3055-8860; Segalman, Rachel/0000-0002-4292-5103
FU Office of Naval Research; National Science Foundation [DMR-0454672];
Department of Defense; Office of Science, Office of Basic Energy
Sciences, U.S. Department of Energy [DE-AC02-05CH11231]; Office of
Biological and Environmental Research; DOE [DE-AC05-00OR22725]
FX We gratefully acknowledge funding from the Office of Naval Research via
a Presidential Early Career Award in Science and Engineering. A. M. R.
and H. K. M also gratefully acknowledge the National Science Foundation
and the Department of Defense for graduate fellowships (respectively).
Polypeptoid synthesis and associated chemical characterization were
performed at the Molecular Foundry, a Lawrence Berkeley National
Laboratory user facility supported by the Office of Science, Office of
Basic Energy Sciences, U.S. Department of Energy, under Contract
DE-AC02-05CH11231. A portion of the neutron scattering in this work is
based on activities at the NIST Center for Neutron Research, which is
supported in part by the National Science Foundation under Agreement no.
DMR-0454672. Certain trade names and company products are identified to
adequately specify the experimental procedure. In no case does such
identification imply recommendation or endorsement by the National
Institute of Standards and Technology, nor does it imply that the
products are necessarily best for the purpose. The authors thank Dr
Steven Kline for assistance on SANS data collection. A portion of this
research was also performed at Oak Ridge National Laboratory. The
authors thank Dr Volker S. Urban at Oak Ridge National Laboratory for
assistance on SANS data collection. The SANS studies at Oak Ridge
National Laboratory's Center for Structural Molecular Biology were
supported by the Office of Biological and Environmental Research, using
facilities supported by the DOE, managed by UT-Battelle, LLC, under
Contract no. DE-AC05-00OR22725. We also would like to thank Dr J.-M.
Carrillo for help with data fitting.
NR 63
TC 13
Z9 13
U1 0
U2 79
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1744-683X
J9 SOFT MATTER
JI Soft Matter
PY 2013
VL 9
IS 1
BP 90
EP 98
DI 10.1039/c2sm26849c
PG 9
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA 049EF
UT WOS:000311964200010
ER
PT J
AU Zhuk, A
Xu, L
Ankner, JF
Sukhishvili, SA
AF Zhuk, Aliaksandr
Xu, Li
Ankner, John F.
Sukhishvili, Svetlana A.
TI Selective water uptake within micelle-containing layer-by-layer films of
various architectures: a neutron reflectometry study
SO SOFT MATTER
LA English
DT Article
ID POLYELECTROLYTE MULTILAYERS; BLOCK-COPOLYMER; WEAK POLYELECTROLYTES;
OPTICAL-PROPERTIES; SWELLING BEHAVIOR; THIN-FILMS; REFLECTIVITY;
SURFACES; RELEASE
AB Swelling of micelle-containing layer-by-layer (LbL) films of various architectures has been studied by neutron reflectometry (NR). Multilayers of the first type were constructed using poly(2-(dimethylamino) ethyl methacrylate)-block-poly(N-isopropylacrylamide) (PNIPAM-b-PDMA) block copolymer micelles (BCMs) alternately assembled with poly(4-styrene sulfonate) (PSS). NR data showed that the films maintained their layered structure, but deuterated PSS (dPSS), deposited within every 5th layer as a marker, was highly interdiffused into neighboring layers. In situ NR measurements demonstrated that the films swelled homogeneously by similar to 35% in an aqueous environment. The second type of multilayer contained three zones: bottom and top stacks consisting of PDMA/dPSS homopolymer assemblies, and BCMs deposited in the middle stack as (BCM/dPSS)(n), where n is the number of deposition cycles, equal to 1 or 2. The individual micellar layer deposited in a single deposition step (n = 1) only partially covered the surface, whereas a complete layer of micelles was achieved after two deposition cycles. In situ NR study of these stacked films revealed different degrees of water uptake by film internal strata. While layers of assembled micelles took up similar to 38% water by volume when dry films were exposed to an aqueous environment at 25 degrees C, the bottom homopolymer stack was able to take up only 11-20% water. In addition, the film architecture and the degree of surface coverage by BCMs were found to be important factors enabling the study of selective swelling of film strata. NR-enabled observations of selective swelling of assembled amphiphilic BCMs allow one to correlate film swelling on the nanoscale with internal structure, and present a powerful approach for future studies of BCM-containing systems, which are useful in actuation, sensing, and controlled delivery applications.
C1 [Ankner, John F.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
[Zhuk, Aliaksandr; Xu, Li; Sukhishvili, Svetlana A.] Stevens Inst Technol, Dept Chem Chem Biol & Biochem Engn, Hoboken, NJ 07030 USA.
RP Ankner, JF (reprint author), Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
EM ssukhish@stevens.edu
OI Ankner, John/0000-0002-6737-5718
FU National Science Foundation [DMR-0906474]
FX This work was supported by the National Science Foundation under Award
DMR-0906474.
NR 37
TC 5
Z9 6
U1 0
U2 26
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1744-683X
J9 SOFT MATTER
JI Soft Matter
PY 2013
VL 9
IS 2
BP 410
EP 417
DI 10.1039/c2sm26583d
PG 8
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA 049EK
UT WOS:000311964800009
ER
PT S
AU del Rio, MS
Bianchi, D
Pikuz, TA
Faenov, AY
Pikuz, SA
Delgado-Aparicio, L
Pablant, N
Bitter, M
Hill, K
AF del Rio, M. Sanchez
Bianchi, D.
Pikuz, T. A.
Faenov, A. Ya
Pikuz, S. A., Jr.
Delgado-Aparicio, L.
Pablant, N.
Bitter, M.
Hill, K.
BE Susini, J
Dumas, P
TI Stigmatic X-ray imaging using a single spherical Laue crystal
SO 11TH INTERNATIONAL CONFERENCE ON SYNCHROTRON RADIATION INSTRUMENTATION
(SRI 2012)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 11th International Conference on Synchrotron Radiation Instrumentation
(SRI)
CY JUL 09-13, 2012
CL Lyon, FRANCE
SP ESRF, SOLEIL
ID OPTICS
AB We propose a crystal configuration using a single Laue spherical crystal for imaging applications. A crystal in Laue geometry set to focus a divergent beam in the meridional (diffraction) plane, but does not focus in the sagittal plane. A transmission object placed in the beam is imaged with different horizontal and vertical aspect ratio, but it is possible to find a configuration with similar aspect ratio. This system is studied using ray tracing, which permit to reproduce preliminary experimental data [1]. The concept of a stigmatic focusing by a single optical element may have applications in imaging, like in transmission microscopy or for hard X-ray backlighting and self-imaging in high energy density plasma experiments. Inertial confinement fusion experiments and large tokamak projects such as ITER may benefit from this optical configuration.
C1 [del Rio, M. Sanchez] European Synchrotron Radiat Facil, BP 220, F-38043 Grenoble, France.
[Bianchi, D.] Vienna Univ Technol, A-1040 Vienna, Austria.
[Faenov, A. Ya] Japan Atom Energy Agcy, Quantum Beam Sci Directorate, Kyoto, Kizugawa 6190215, Japan.
[Pikuz, T. A.; Faenov, A. Ya; Pikuz, S. A., Jr.] Russian Acad Sci, Joint Inst High Temp, Moscow 125412, Russia.
[Delgado-Aparicio, L.; Pablant, N.; Bitter, M.; Hill, K.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
RP del Rio, MS (reprint author), European Synchrotron Radiat Facil, BP 220, F-38043 Grenoble, France.
EM srio@esrf.eu
RI Pikuz, Sergey/F-7768-2014
OI Pikuz, Sergey/0000-0003-2529-1142
NR 5
TC 0
Z9 0
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2013
VL 425
AR UNSP 192021
DI 10.1088/1742-6596/425/19/192021
PG 4
WC Instruments & Instrumentation; Physics, Applied; Physics,
Multidisciplinary
SC Instruments & Instrumentation; Physics
GA BFL51
UT WOS:000320403700266
ER
PT S
AU Abercrombie, RK
Schlicher, BG
Sheldon, FT
AF Abercrombie, Robert K.
Schlicher, Bob G.
Sheldon, Frederick T.
BE Gorraiz, J
Schiebel, E
Gumpenberger, C
Horlesberger, M
Moed, H
TI ANALYSIS OF SEARCH RESULTS FOR THE CLARIFICATION AND IDENTIFICATION OF
TECHNOLOGY EMERGENCE (AR-CITE)
SO 14TH INTERNATIONAL SOCIETY OF SCIENTOMETRICS AND INFORMETRICS CONFERENCE
(ISSI)
SE Proceedings of the International Conference on Scientometrics and
Informetrics
LA English
DT Proceedings Paper
CT 14th International-Society-of-Scientometrics-and-Informetrics Conference
(ISSI)
CY JUL 15-20, 2013
CL Vienna, AUSTRIA
SP Int Soc Sceintometr & Infometr, ASIS & T, Elsevier B V, EBSCO Informat Serv, Fed Minist Sci & Res, Fed Minist Transport Innovat & Technol, Informat Assistant Verein Informat Management, ORCID, Sci Metrix R & D Reports, Swets Informat Serv, Thomson Reuters, ZSI - Ctr Social Innovat
C1 [Abercrombie, Robert K.; Schlicher, Bob G.; Sheldon, Frederick T.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Abercrombie, RK (reprint author), Oak Ridge Natl Lab, 1 Bethel Valley Rd, Oak Ridge, TN 37831 USA.
EM abercrombier@ornl.gov; schlicherbg@ornl.gov; sheldonft@ornl.gov
OI Abercrombie, Robert/0000-0003-0949-4070; Sheldon,
Frederick/0000-0003-1241-2750
NR 2
TC 0
Z9 0
U1 0
U2 0
PU INT SOC SCIENTOMETRICS & INFORMETRICS-ISSI
PI LEUVEN
PA KATHOLIEKE UNIV LEUVEN, FACULTEIT E T E W, DEKENSTRAAT 2, LEUVEN,
B-3000, BELGIUM
SN 2175-1935
BN 978-3-200-03135-7
J9 PRO INT CONF SCI INF
PY 2013
BP 1854
EP 1856
PG 3
WC Information Science & Library Science
SC Information Science & Library Science
GA BC6IG
UT WOS:000353961700147
ER
PT S
AU Ahrenkiel, RK
Feldman, A
Lehman, J
Johnston, SW
AF Ahrenkiel, R. K.
Feldman, A.
Lehman, J.
Johnston, S. W.
GP IEEE
TI Novel Free-Carrier Pump-Probe Analysis of Carrier Transport in
Semiconductors
SO 2012 IEEE 38TH PHOTOVOLTAIC SPECIALISTS CONFERENCE (PVSC), VOL 2
SE IEEE Photovoltaic Specialists Conference
LA English
DT Proceedings Paper
CT 38th IEEE Photovoltaic Specialists Conference (PVSC)
CY JUN 03-08, 2012
CL Austin, TX
SP IEEE, IEEE Electron Devides Soc (EDS), IEEE Photon Soc, IEEE Power & Energy Soc (PES), HelioVolt Corp, SunShot, US Dept Energy
DE Charge-carrier lifetime; free carrier absorption; photoconductive decay
AB We have developed a pump-probe configuration to measure the carrier lifetime using the transient free-carrier density. The free-carrier absorption varies as lambda(2)Delta n/mu, where lambda is 10.6 mu m in this paper. We measure the transient photoconductive decay that is proportional to Delta n * mu. The data product gives Delta alpha * Delta sigma similar to lambda(2) Delta n(t)(2). The mobility variation is nullified by multiplying the data from the two parallel measurements. From the product data, both Delta n(t) and mu(Delta n) can be determined. A large increase in Delta alpha and decrease in mu are observed and caused by space-charge effects in regions of high injection. These data show the unexpected and remarkable result that the lifetime is relatively constant up to an injection level of about three times the doping level. However, the mobility decreases by about a factor of six over the same injection range.
C1 [Ahrenkiel, R. K.; Feldman, A.] Colorado Sch Mines, Golden, CO 80401 USA.
[Ahrenkiel, R. K.; Johnston, S. W.] Natl Renewable Energy Lab, Golden, CO 80402 USA.
[Feldman, A.; Lehman, J.] NIST, Boulder, CO 80302 USA.
RP Ahrenkiel, RK (reprint author), Colorado Sch Mines, Golden, CO 80401 USA.
EM rahren@mac.com; ari1127@gmail.com; lehman@boulder.nist.gov;
steve.johnston@nrel.gov
NR 7
TC 0
Z9 0
U1 0
U2 0
PU IEEE
PI NEW YORK
PA 345 E 47TH ST, NEW YORK, NY 10017 USA
SN 0160-8371
J9 IEEE PHOT SPEC CONF
PY 2013
DI 10.1109/JPHOTOV.2012.2215581
PG 5
WC Energy & Fuels; Engineering, Electrical & Electronic
SC Energy & Fuels; Engineering
GA BC7HM
UT WOS:000354881800025
ER
PT S
AU Ahsan, N
Miyashita, N
Islam, MM
Yu, KM
Walukiewicz, W
Okada, Y
AF Ahsan, Nazmul
Miyashita, Naoya
Islam, Muhammad M.
Yu, Kin Man
Walukiewicz, Wladek
Okada, Yoshitaka
GP IEEE
TI Effect of Sb on GaNAs Intermediate Band Solar Cells
SO 2012 IEEE 38TH PHOTOVOLTAIC SPECIALISTS CONFERENCE (PVSC), VOL 2
SE IEEE Photovoltaic Specialists Conference
LA English
DT Proceedings Paper
CT 38th IEEE Photovoltaic Specialists Conference (PVSC)
CY JUN 03-08, 2012
CL Austin, TX
SP IEEE, IEEE Electron Devides Soc (EDS), IEEE Photon Soc, IEEE Power & Energy Soc (PES), HelioVolt Corp, SunShot, US Dept Energy
DE Intermediate band solar cell; dilute nitride; two-step photon
excitation; molecular beam epitaxy
ID EFFICIENCY; LASERS
AB We present a comparative study on the material properties and two photon excitation (TPE) experiments involving three bands between a GaNAs and a GaNAsSb absorber designed for intermediate band solar cells. The absorber layers were sandwiched between p-AIGaAs emitter layers and n-AIGaAs IB barrier layers. This permits production of above the bandgap electron-hole pairs by TPE involving two subband photons with the intermediate band as the stepping stone. A recovery in the carrier population in the intermediate band of the GaNAsSb absorber was realized due to an improved material quality. An enhancement in the photocurrent production due to TPE, and an associated improvement in the open circuit voltage were observed.
C1 [Ahsan, Nazmul; Miyashita, Naoya; Islam, Muhammad M.; Okada, Yoshitaka] Univ Tokyo, Res Ctr Adv Sci & Technol, Tokyo 1538904, Japan.
[Yu, Kin Man; Walukiewicz, Wladek] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Ahsan, N (reprint author), Univ Tokyo, Res Ctr Adv Sci & Technol, Tokyo 1538904, Japan.
EM ahsan@mbe.rcast.u-tokyo.ac.jp; miyashita@mbe.rcast.u-tokyo.ac.jp;
monirul@mbe.rcast.u-tokyo.ac.jp; KMYu@lbl.gov; W_Walukiewicz@lbl.gov;
okada@mbe.rcast.u-tokyo.ac.jp
NR 25
TC 0
Z9 0
U1 0
U2 1
PU IEEE
PI NEW YORK
PA 345 E 47TH ST, NEW YORK, NY 10017 USA
SN 0160-8371
J9 IEEE PHOT SPEC CONF
PY 2013
PG 8
WC Energy & Fuels; Engineering, Electrical & Electronic
SC Energy & Fuels; Engineering
GA BC7HM
UT WOS:000354881800026
ER
PT S
AU Deceglie, MG
Ferry, VE
Alivisatos, AP
Atwater, HA
AF Deceglie, Michael G.
Ferry, Vivian E.
Alivisatos, A. Paul
Atwater, Harry A.
GP IEEE
TI Accounting for Localized Defects in the Optoelectronic Design of
Thin-Film Solar Cells
SO 2012 IEEE 38TH PHOTOVOLTAIC SPECIALISTS CONFERENCE (PVSC), VOL 2
SE IEEE Photovoltaic Specialists Conference
LA English
DT Proceedings Paper
CT 38th IEEE Photovoltaic Specialists Conference (PVSC)
CY JUN 03-08, 2012
CL Austin, TX
SP IEEE, IEEE Electron Devides Soc (EDS), IEEE Photon Soc, IEEE Power & Energy Soc (PES), HelioVolt Corp, SunShot, US Dept Energy
DE Light trapping; plasmon; simulation; thin-film solar cell
ID OPEN-CIRCUIT VOLTAGE; SURFACE-MORPHOLOGY; PHOTONIC CRYSTAL; ABSORPTION;
EFFICIENCY; DEVICES
AB Controlled nanostructuring of thin-film solar cells offers a promising route toward increased efficiency through improved light trapping. Many such light trapping designs involve structuring of the active region itself. Optimization of these designs is aided by the use of computer simulations that account for both the optics and electronics of the device. We describe such a simulation-based approach that accounts for experimental trade-offs between high-aspect ratio structuring and electronic material quality. Our model explicitly accounts for localized regions of degraded material quality that is induced by light trapping structures in n-i-p a-Si: H solar cells. We find that the geometry of the defects couples to the geometry of light absorption profiles in the active region and that this coupling impacts the spectral response of the device. Our approach yields insights into the nanoscale device physics that is associated with localized geometry-induced defects and provides a framework for full optoelectronic optimization.
C1 [Deceglie, Michael G.; Atwater, Harry A.] CALTECH, Thomas J Watson Lab Appl Phys, Pasadena, CA 91125 USA.
[Ferry, Vivian E.; Alivisatos, A. Paul] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Ferry, Vivian E.; Alivisatos, A. Paul] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
RP Deceglie, MG (reprint author), CALTECH, Thomas J Watson Lab Appl Phys, Pasadena, CA 91125 USA.
EM deceglie@caltech.edu; veferry@lbl.gov; apalivisatos@lbl.gov;
haa@caltech.edu
NR 34
TC 0
Z9 0
U1 0
U2 1
PU IEEE
PI NEW YORK
PA 345 E 47TH ST, NEW YORK, NY 10017 USA
SN 0160-8371
J9 IEEE PHOT SPEC CONF
PY 2013
DI 10.1109/JPHOTOV.2013.2240764
PG 6
WC Energy & Fuels; Engineering, Electrical & Electronic
SC Energy & Fuels; Engineering
GA BC7HM
UT WOS:000354881800042
ER
EF