FN Thomson Reuters Web of Science™
VR 1.0
PT J
AU Yan, DH
Tao, J
Kisslinger, K
Cen, JJ
Wu, QY
Orlov, A
Liu, MZ
AF Yan, Danhua
Tao, Jing
Kisslinger, Kim
Cen, Jiajie
Wu, Qiyuan
Orlov, Alexander
Liu, Mingzhao
TI The role of the domain size and titanium dopant in nanocrystalline
hematite thin films for water photolysis
SO NANOSCALE
LA English
DT Article
ID NANOSTRUCTURED ALPHA-FE2O3; ELECTRICAL-PROPERTIES; ZINC-OXIDE;
PHOTOANODES; OXIDATION; TI; ABSORPTION; ELECTRODES; SILICON; CELLS
AB Here we develop a novel technique for preparing high quality Ti-doped hematite thin films for photoelectro-chemical (PEC) water splitting, through sputtering deposition of metallic iron films from an iron target embedded with titanium (dopants) pellets, followed by a thermal oxidation step that turns the metal films into doped hematite. It is found that the hematite domain size can be tuned from similar to 10 nm to over 100 nm by adjusting the sputtering atmosphere from more oxidative to mostly inert. The better crystallinity at a larger domain size ensures excellent PEC water splitting performance, leading to record high photocurrent from pure planar hematite thin films on FTO substrates. Titanium doping further enhances the PEC performance of hematite photoanodes. The photocurrent is improved by 50%, with a titanium dopant concentration as low as 0.5 atom%. It is also found that the role of the titanium dopant in improving the PEC performance is not apparently related to the films' electrical conductivity which had been widely believed, but is more likely due to the passivation of surface defects by the titanium dopants.
C1 [Yan, Danhua; Kisslinger, Kim; Liu, Mingzhao] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Yan, Danhua; Cen, Jiajie; Wu, Qiyuan; Orlov, Alexander] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
[Tao, Jing] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Liu, MZ (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
EM mzliu@bnl.gov
RI Liu, Mingzhao/A-9764-2011; Kisslinger, Kim/F-4485-2014
OI Liu, Mingzhao/0000-0002-0999-5214;
FU U.S. DOE Office of Science User Facility, at Brookhaven National
Laboratory [DE-SC0012704]
FX This research used resources of the Center for Functional Nanomaterials,
which is a U.S. DOE Office of Science User Facility, at Brookhaven
National Laboratory under Contract No. DE-SC0012704.
NR 46
TC 2
Z9 2
U1 4
U2 36
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 2015
VL 7
IS 44
BP 18515
EP 18523
DI 10.1039/c5nr05894e
PG 9
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CW2LO
UT WOS:000364824000019
PM 26499938
ER
PT J
AU He, Q
Belianinov, A
Dziaugys, A
Maksymovych, P
Vysochanskii, Y
Kalinin, SV
Borisevich, AY
AF He, Qian
Belianinov, Alex
Dziaugys, Andrius
Maksymovych, Petro
Vysochanskii, Yulian
Kalinin, Sergei V.
Borisevich, Albina Y.
TI Antisite defects in layered multiferroic CuCr0.9In0.1P2S6
SO NANOSCALE
LA English
DT Article
ID NANOSHEETS; CUINP2S6; DOPANT
AB The CuCr1-xInxP2S6 system represents a large family of metal chalcogenophosphates that are unique and promising candidates for 2D materials with functionalities such as ferroelectricity. In this work, we carried out detailed microstructural and chemical characterization of these compounds using aberration-corrected STEM, in order to understand the origin of these different ordering phenomena. Quantitative STEM-HAADF imaging and analysis identified the stacking order of an 8-layer thin flake, which leads to the identification of anti-site In3+(Cu+) doping. We believe that these findings will pave the way towards understanding the ferroic coupling phenomena in van der Waals lamellar compounds, as well as their potential applications in 2-D electronics.
C1 [He, Qian; Borisevich, Albina Y.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
[Belianinov, Alex; Maksymovych, Petro; Kalinin, Sergei V.; Borisevich, Albina Y.] Oak Ridge Natl Lab, Inst Funct Imaging Mat, Oak Ridge, TN 37831 USA.
[Belianinov, Alex; Maksymovych, Petro; Kalinin, Sergei V.; Borisevich, Albina Y.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Dziaugys, Andrius] Vilnius Univ, Fac Phys, Dept Radiophys, LT-2600 Vilnius, Lithuania.
[Vysochanskii, Yulian] Uzhgorod Univ, Inst Solid State Phys & Chem, UA-88000 Uzhgorod, Ukraine.
RP He, Q (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
EM heqian.lehigh@gmail.com; albinab@ornl.gov
RI Kalinin, Sergei/I-9096-2012; Maksymovych, Petro/C-3922-2016; Borisevich,
Albina/B-1624-2009; He, Qian/J-1277-2014
OI Kalinin, Sergei/0000-0001-5354-6152; Maksymovych,
Petro/0000-0003-0822-8459; Borisevich, Albina/0000-0002-3953-8460;
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Sciences and Engineering Division; Center for Nanophase
Materials Sciences - Oak Ridge National Laboratory by the Scientific
User Facilities Division, the U.S. Department of Energy, Office of
Science, Basic Energy Sciences
FX Q. H. and A. Y. B. (STEM characterization) and S. V. K. are supported by
the U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Sciences and Engineering Division. A. B. (AFM
characterization) and P. M. are supported by the Center for Nanophase
Materials Sciences, which is sponsored at Oak Ridge National Laboratory
by the Scientific User Facilities Division, the U.S. Department of
Energy, Office of Science, Basic Energy Sciences. A. D. and Y. V. grew
and provided the samples studied. All the authors participated in
manuscript discussion.
NR 27
TC 0
Z9 0
U1 5
U2 18
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 2015
VL 7
IS 44
BP 18579
EP 18583
DI 10.1039/c5nr04779j
PG 5
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CW2LO
UT WOS:000364824000026
PM 26489774
ER
PT J
AU Plett, T
Shi, WQ
Zeng, YH
Mann, W
Vlassiouk, I
Baker, LA
Siwy, ZS
AF Plett, Timothy
Shi, Wenqing
Zeng, Yuhan
Mann, William
Vlassiouk, Ivan
Baker, Lane A.
Siwy, Zuzanna S.
TI Rectification of nanopores in aprotic solvents - transport properties of
nanopores with surface dipoles
SO NANOSCALE
LA English
DT Article
ID IONIC CURRENT RECTIFICATION; CARBON NANOTUBE MEMBRANES; NANOFLUIDIC
DIODE; QUARTZ NANOPIPETTES; CONICAL NANOPORE; SINGLE; DNA; ELECTROLYTE;
MODEL; LAYER
AB Nanopores have become a model system to understand transport properties at the nanoscale. We report experiments and modeling of ionic current in aprotic solvents with different dipole moments through conically shaped nanopores in a polycarbonate film and through glass nanopipettes. We focus on solutions of the salt LiClO4, which is of great importance in modeling lithium based batteries. Results presented suggest ion current rectification observed results from two effects: (i) adsorption of Li+ ions to the pore walls, and (ii) a finite dipole moment rendered by adsorbed solvent molecules. Properties of surfaces in various solvents were probed by means of scanning ion conductance microscopy, which confirmed existence of an effectively positive surface potential in aprotic solvents with high dipole moments.
C1 [Plett, Timothy; Mann, William; Siwy, Zuzanna S.] Univ Calif Irvine, Dept Phys & Astron, Irvine, CA 92697 USA.
[Shi, Wenqing; Zeng, Yuhan; Baker, Lane A.] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA.
[Vlassiouk, Ivan] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Siwy, Zuzanna S.] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
[Siwy, Zuzanna S.] Univ Calif Irvine, Dept Bioengn, Irvine, CA 92697 USA.
RP Baker, LA (reprint author), Indiana Univ, Dept Chem, Bloomington, IN 47405 USA.
EM lanbaker@indiana.edu; zsiwy@uci.edu
RI Baker, Lane/B-6452-2008; Vlassiouk, Ivan/F-9587-2010
OI Vlassiouk, Ivan/0000-0002-5494-0386
FU Nanostructures for Electrical Energy Storage, an Energy Frontier
Research Center - US Department of Energy, Office of Science, Office of
Basic Energy Sciences [DESC0001160]
FX Irradiation with swift heavy ions was performed at the GSI
Helmholtzzentrum fur Schwerionenforschung GmbH, Darmstadt, Germany. T.
Plett, W. Mann and Z. Siwy were supported by the Nanostructures for
Electrical Energy Storage, an Energy Frontier Research Center funded by
the US Department of Energy, Office of Science, Office of Basic Energy
Sciences (award no. DESC0001160).
NR 69
TC 7
Z9 7
U1 6
U2 32
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 2015
VL 7
IS 45
BP 19080
EP 19091
DI 10.1039/c5nr06340j
PG 12
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CW2VZ
UT WOS:000364852500033
PM 26523891
ER
PT J
AU Sheets, EJ
Balow, RB
Yang, WC
Stach, EA
Agrawal, R
AF Sheets, Erik J.
Balow, Robert B.
Yang, Wei-Chang
Stach, Eric A.
Agrawal, Rakesh
TI Solution-based synthesis and purification of zinc tin phosphide
nanowires
SO NANOSCALE
LA English
DT Article
ID LIQUID-SOLID GROWTH; SOLVOTHERMAL ROUTE; OPTICAL-PROPERTIES; THIN-FILMS;
ZNSNP2; SEMICONDUCTORS; CONVERSION; SN4P3; TRIOCTYLPHOSPHINE;
NANOPARTICLES
AB The solution-based synthesis of nanoscale earth-abundant semiconductors has the potential to unlock simple, scalable, and tunable material processes which currently constrain development of novel compounds for alternative energy devices. One such promising semiconductor is zinc tin phosphide (ZnSnP2). We report the synthesis of ZnSnP2 nanowires via a solution-liquid-solid mechanism utilizing metallic zinc and tin in decomposing trioctylphosphine (TOP). Dried films of the reaction product are purified of binary phosphide phases by annealing at 345 degrees C. Tin is removed using a 0.1 M nitric acid treatment leaving pure ZnSnP2 nanowires. Diffuse reflectance spectroscopy indicates ZnSnP2 has a direct bandgap energy of 1.24 eV which is optimal for solar cell applications. Using a photoelectrochemical cell, we demonstrate cathodic photocurrent generation at open circuit conditions from the ZnSnP2 nanowires upon solar simulated illumination confirming p-type conductivity.
C1 [Sheets, Erik J.; Agrawal, Rakesh] Purdue Univ, Sch Chem Engn, W Lafayette, IN 47907 USA.
[Balow, Robert B.] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA.
[Yang, Wei-Chang] Purdue Univ, Sch Mat Engn, W Lafayette, IN 47907 USA.
[Stach, Eric A.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Agrawal, R (reprint author), Purdue Univ, Sch Chem Engn, 480 Stadium Mall Dr, W Lafayette, IN 47907 USA.
EM agrawalr@purdue.edu
RI Stach, Eric/D-8545-2011;
OI Stach, Eric/0000-0002-3366-2153; Balow, Bobby/0000-0002-2407-0105
FU National Science Foundation's Solar Economy IGERT [0903670]; U.S. DOE
Office of Science Facility at Brookhaven National Laboratory
[DE-SC0012704]
FX The authors would like to sincerely thank Professor Sreeram Vaddiraju
and Venkata Vasiraju of Texas A&M for their insightful discussions and
assistance with collecting diffuse reflectance spectroscopy data,
Ruihong Zhang for her assistance with STEM EDS data acquisitions,
Christopher Gilpin for his TEM guidance, and Karl Wood for his
assistance in collecting the GC/MS data. This work was supported by the
National Science Foundation's Solar Economy IGERT grant #0903670. E. A.
S. acknowledges support from the U.S. DOE Office of Science Facility at
Brookhaven National Laboratory under contract no. DE-SC0012704.
NR 47
TC 0
Z9 0
U1 13
U2 51
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 2015
VL 7
IS 45
BP 19317
EP 19323
DI 10.1039/c5nr05171a
PG 7
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CW2VZ
UT WOS:000364852500059
PM 26530669
ER
PT J
AU Wu, CH
Weatherup, RS
Salmeron, MB
AF Wu, Cheng Hao
Weatherup, Robert S.
Salmeron, Miquel B.
TI Probing electrode/electrolyte interfaces in situ by X-ray
spectroscopies: old methods, new tricks
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID INFRARED-ABSORPTION SPECTROSCOPY; ELECTRODE SOLUTION INTERFACES;
SULFURIC-ACID ELECTROLYTE; LITHIUM-ION BATTERIES;
PHOTOELECTRON-SPECTROSCOPY; AMBIENT-PRESSURE; STANDING-WAVE; ANION
ADSORPTION; ELECTROCHEMICAL INTERFACES; UNDERPOTENTIAL DEPOSITION
AB Electrode/electrolyte interfaces play a vital role in various electrochemical systems, but in situ characterization of such buried interfaces remains a major challenge. Several efforts to develop techniques or to modify existing techniques to study such interfaces are showing great promise to overcome this challenge. Successful examples include electrochemical scanning tunneling microscopy (EC-STM), surface-sensitive vibrational spectroscopies, environmental transmission electron microscopy (E-TEM), and surface X-ray scattering. Other techniques such as X-ray core-level spectroscopies are element-specific and chemical-state-specific, and are being widely applied in materials science research. Herein we showcase four types of newly developed strategies to probe electrode/electrolyte interfaces in situ with X-ray core-level spectroscopies. These include the standing wave approach, the meniscus approach, and two liquid cell approaches based on X-ray photoelectron spectroscopy and soft X-ray absorption spectroscopy. These examples demonstrate that with proper modifications, many ultra-high-vacuum based techniques can be adapted to study buried electrode/electrolyte interfaces and provide interface-sensitive, element- and chemical-state-specific information, such as solute distribution, hydrogen-bonding network, and molecular reorientation. At present, each method has its own specific limitations, but all of them enable in situ and operando characterization of electrode/electrolyte interfaces that can provide important insights into a variety of electrochemical systems.
C1 [Wu, Cheng Hao] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Wu, Cheng Hao; Weatherup, Robert S.; Salmeron, Miquel B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Salmeron, Miquel B.] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
RP Salmeron, MB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM mbsalmeron@lbl.gov
RI Weatherup, Robert/O-5725-2016
OI Weatherup, Robert/0000-0002-3993-9045
FU Office of Basic Energy Sciences (BES), Division of Materials Sciences
and Engineering, of the U.S. Department of Energy (DOE) under Chemical
and Mechanical Properties of Surfaces, Interfaces and Nanostructures
program [DE-AC02-05CH11231]; St. John's College, Cambridge; Marie
Sklodowska-Curie Individual Fellowship (Global) under grant ARTIST from
the European Union's Horizon research and innovation programme [656870]
FX This work was supported by the Office of Basic Energy Sciences (BES),
Division of Materials Sciences and Engineering, of the U.S. Department
of Energy (DOE) under Contract DE-AC02-05CH11231, through the Chemical
and Mechanical Properties of Surfaces, Interfaces and Nanostructures
program. C.H.W. acknowledges the ALS Doctoral Fellowship in Residence.
R.S.W. acknowledges a research fellowship from St. John's College,
Cambridge, and a Marie Sklodowska-Curie Individual Fellowship (Global)
under grant ARTIST (no. 656870) from the European Union's Horizon 2020
research and innovation programme.
NR 102
TC 6
Z9 6
U1 12
U2 50
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 2015
VL 17
IS 45
BP 30229
EP 30239
DI 10.1039/c5cp04058b
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CW2ZP
UT WOS:000364862000002
PM 26514115
ER
PT J
AU Xiong, QR
Joseph, C
Schmeide, K
Jivkov, AP
AF Xiong, Qingrong
Joseph, Claudia
Schmeide, Katja
Jivkov, Andrey P.
TI Measurement and modelling of reactive transport in geological barriers
for nuclear waste containment
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PORE-NETWORK MODELS; MONTE-CARLO SIMULATIONS; OPALINUS CLAY;
POROUS-MEDIA; COMPACTED BENTONITE; ARGILLACEOUS ROCKS; MESOSCALE
FRACTURE; PERCOLATION THEORY; MULTIPHASE FLOW; HUMIC-ACID
AB Compacted clays are considered as excellent candidates for barriers to radionuclide transport in future repositories for nuclear waste due to their very low hydraulic permeability. Diffusion is the dominant transport mechanism, controlled by a nano-scale pore system. Assessment of the clays' long-term containment function requires adequate modelling of such pore systems and their evolution. Existing characterisation techniques do not provide complete pore space information for effective modelling, such as pore and throat size distributions and connectivity. Special network models for reactive transport are proposed here using the complimentary character of the pore space and the solid phase. This balances the insufficient characterisation information and provides the means for future mechanical-physical-chemical coupling. The anisotropy and heterogeneity of clays is represented using different length parameters and percentage of pores in different directions. Resulting networks are described as mathematical graphs with efficient discrete calculus formulation of transport. Opalinus Clay (OPA) is chosen as an example. Experimental data for the tritiated water (HTO) and U(VI) diffusion through OPA are presented. Calculated diffusion coefficients of HTO and uranium species are within the ranges of the experimentally determined data in different clay directions. This verifies the proposed pore network model and validates that uranium complexes are diffusing as neutral species in OPA. In the case of U(VI) diffusion the method is extended to account for sorption and convection. Rather than changing pore radii by coarse grained mathematical formula, physical sorption is simulated in each pore, which is more accurate and realistic.
C1 [Xiong, Qingrong; Jivkov, Andrey P.] Univ Manchester, Dalton Nucl Inst, Res Ctr Radwaste & Decommissioning, Manchester M13 9PL, Lancs, England.
[Xiong, Qingrong; Jivkov, Andrey P.] Univ Manchester, Dalton Nucl Inst, Modelling & Simulat Ctr, Manchester M13 9PL, Lancs, England.
[Joseph, Claudia] Lawrence Livermore Natl Lab, Glenn T Seaborg Inst, Phys & Life Sci Directorate, Livermore, CA 94550 USA.
[Schmeide, Katja] Helmholtz Zentrum Dresden Rossendorf, Inst Resource Ecol, D-01328 Dresden, Germany.
RP Xiong, QR (reprint author), Univ Manchester, Dalton Nucl Inst, Res Ctr Radwaste & Decommissioning, Manchester M13 9PL, Lancs, England.
EM qingrong.xiong@manchester.ac.uk
RI Jivkov, Andrey/H-6137-2012
OI Jivkov, Andrey/0000-0002-3454-7341
FU University of Manchester; EPSRC [EP/K016946/1]; EdF R&D for the
Modelling & Simulation Centre; German Federal Ministry for Economic
Affairs and Energy (BMWi) [02 E 10971]; U.S. Department of Energy
[DE-AC52-07NA27344]
FX Q. Xiong acknowledges gratefully the Doctoral Scholarship Award from the
President of The University of Manchester. A. Jivkov acknowledges the
support of EPSRC via grant EP/K016946/1, ''Graphene-based membranes''
and from EdF R&D for the Modelling & Simulation Centre. C. Joseph and K.
Schmeide thank the German Federal Ministry for Economic Affairs and
Energy (BMWi) for financial support (no. 02 E 10971). 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 64
TC 1
Z9 1
U1 10
U2 25
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 2015
VL 17
IS 45
BP 30577
EP 30589
DI 10.1039/c5cp05243b
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CW2ZP
UT WOS:000364862000040
PM 26524292
ER
PT J
AU Gross, J
Vogel, T
Bachmann, M
AF Gross, Jonathan
Vogel, Thomas
Bachmann, Michael
TI Structural phases of adsorption for flexible polymers on nanocylinder
surfaces
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MONTE-CARLO-SIMULATION; SELF-AVOIDING WALKS; CARBON NANOTUBES;
SPIN-GLASSES; 3 DIMENSIONS; TRANSITIONS; BEHAVIOR; COLLAPSE; CHAIN;
MELTS
AB By means of generalized-ensemble Monte Carlo simulations, we investigate the thermodynamic behavior of a flexible, elastic polymer model in the presence of an attractive nanocylinder. We systematically identify the structural phases that are formed by competing monomer-monomer and monomer-substrate interactions. The influence of the relative surface attraction strength on the structural phases in the hyperphase diagram, parameterized by cylinder radius and temperature, is discussed as well. In the limiting case of the infinitely large cylinder radius, our results coincide with previous outcomes of studies of polymer adsorption on planar substrates.
C1 [Gross, Jonathan; Bachmann, Michael] Univ Georgia, Ctr Simulat Phys, Soft Matter Syst Res Grp, Athens, GA 30602 USA.
[Gross, Jonathan] Univ Leipzig, Inst Theoret Phys, D-04009 Leipzig, Germany.
[Gross, Jonathan] Univ Leipzig, Ctr Theoret Sci NTZ, D-04009 Leipzig, Germany.
[Vogel, Thomas] Stetson Univ, Dept Phys, Deland, FL 32723 USA.
[Vogel, Thomas] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Bachmann, Michael] Univ Fed Mato Grosso, Inst Fis, BR-78060900 Cuiaba, Mato Grosso, Brazil.
[Bachmann, Michael] Univ Fed Minas Gerais, Dept Fis, BR-31270901 Belo Horizonte, MG, Brazil.
RP Gross, J (reprint author), Univ Georgia, Ctr Simulat Phys, Soft Matter Syst Res Grp, Athens, GA 30602 USA.
EM gross@itp.uni-leipzig.de; tvogel@lanl.gov; bachmann@smsyslab.org
OI Gross, Jonathan/0000-0001-8068-4235
FU NSF [DMR-1207437]; CNPq (National Council for Scientific and
Technological Development, Brazil) [402091/2012-4]; DFG (German Research
Foundation) [SFB/TRR 102, B04]
FX This work has been supported partially by the NSF under Grant No.
DMR-1207437, by CNPq (National Council for Scientific and Technological
Development, Brazil) under Grant No. 402091/2012-4, and by the DFG
(German Research Foundation) under Grant No. SFB/TRR 102 (Project No.
B04). Assigned LA-UR- 15-25031.
NR 43
TC 1
Z9 1
U1 3
U2 6
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 2015
VL 17
IS 45
BP 30702
EP 30711
DI 10.1039/c5cp03952e
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CW2ZP
UT WOS:000364862000054
PM 26526935
ER
PT J
AU Di Noto, V
Giffin, GA
Vezzu, K
Nawn, G
Bertasi, F
Tsai, TH
Maes, AM
Seifert, S
Coughlin, EB
Herring, AM
AF Di Noto, Vito
Giffin, Guinevere A.
Vezzu, Keti
Nawn, Graeme
Bertasi, Federico
Tsai, Tsung-Han
Maes, Ashley M.
Seifert, Soenke
Coughlin, E. Bryan
Herring, Andrew M.
TI Interplay between solid state transitions, conductivity mechanisms, and
electrical relaxations in a [PVBTMA] [Br]-b-PMB diblock copolymer
membrane for electrochemical applications
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ANION-EXCHANGE MEMBRANES; IMPROVED IONIC-CONDUCTIVITY; ALKALINE
FUEL-CELLS; WATER; SPECTROSCOPY; POLYSTYRENE; HYDROXIDE; NAFION;
POLY(ETHER-IMIDE); POLYETHYLENE
AB Understanding the structure-property relationships and the phenomena responsible for ion conduction is one of the keys in the design of novel ionomers with improved properties. In this report, the morphology and the mechanism of ion exchange in a model anion exchange membrane (AEM), poly(vinyl benzyl trimethyl ammonium bromide)-block-poly(methylbutylene) ([PVBTMA][Br]-b-PMB), is investigated with small angle X-ray scattering, high-resolution thermogravimetry, modulated differential scanning calorimetry, dynamic mechanical analysis, and broadband electrical spectroscopy. The hyper-morphology of the material consists of hydrophilic domains characterized by stacked sides of [PVBTMA][Br] which are sandwiched between "spaghetti-like'' hydrophobic cylindrical parallel domains of the PMB block. The most important interactions in the hydrophilic domains occur between the dipoles of ammonium bromide ion pairs in the side chains of adjacent chains. A reordering of the ion pair dipoles is responsible for a disorder-order transition (T-delta) at high temperature, observed here for the first time in AEMs, which results in a dramatic decrease of the ionic conductivity. The overall mechanism of long range charge transfer, deduced from a congruent picture of all of the results, involves two distinct ion conduction pathways. In these pathways, hydration and the motion of the ionic side groups are crucial to the conductivity of the AEM. Unlike the typical perfluorinated sulfonated proton-conducting polymer, the segmental motion of the backbone is negligible.
C1 [Di Noto, Vito; Vezzu, Keti; Nawn, Graeme; Bertasi, Federico] Univ Padua, Sect Chem Technol & Energy, Dept Ind Engn, I-35131 Padua, Italy.
[Di Noto, Vito; Vezzu, Keti; Nawn, Graeme; Bertasi, Federico] Univ Padua, Dept Chem Sci, I-35131 Padua, Italy.
[Giffin, Guinevere A.] Helmholtz Inst Ulm, Electrochem 1, D-89081 Ulm, Germany.
[Giffin, Guinevere A.] Karlsruhe Inst Technol, D-76021 Karlsruhe, Germany.
[Tsai, Tsung-Han; Coughlin, E. Bryan] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA.
[Maes, Ashley M.; Herring, Andrew M.] Colorado Sch Mines, Dept Chem & Biol Engn, Golden, CO 80401 USA.
[Seifert, Soenke] Argonne Natl Lab, Adv Photon Source, Xray Sci, Argonne, IL 60439 USA.
RP Di Noto, V (reprint author), Univ Padua, Sect Chem Technol & Energy, Dept Ind Engn, Via Marzolo 1, I-35131 Padua, Italy.
EM vito.dinoto@unipd.it; aherring@mines.edu
OI DI NOTO, VITO/0000-0002-8030-6979; Herring, Andrew/0000-0001-7318-5999
FU "Interplay between relaxations and structure in anion-exchange membranes
(AEMs) by broadband electrical spectroscopy (BES), thermomechanical and
vibrational studies'' - U.S. Army Research Office (ARO)
[W911NF-13-1-0400, W911NF-10-1-0520]; University of Padova "MAESTRA -
From Materials for Membrane-Electrode Assemblies to Electric Energy
Conversion and Storage Devices''; Veneto Nanotech S.C.p.a. (Venice); DOE
Office of Science [DE-AC02-06CH11357];
Helmholtz-Energie-Allianz-Stationare elektrochemische Feststoff-Speicher
und-Wandler [Forderkennzeichen: HA-E-0002]
FX This research was funded by grant W911NF-13-1-0400, entitled "Interplay
between relaxations and structure in anion-exchange membranes (AEMs) by
broadband electrical spectroscopy (BES), thermomechanical and
vibrational studies'' awarded by the U.S. Army Research Office (ARO) in
the framework of the ARO sponsored MURI project "An Integrated
Multi-Scale Approach for Understanding Ion Transport in Complex
Heterogeneous Organic Materials'' grant W911NF-10-1-0520. This research
was funded equally by the Strategic Project of the University of Padova
"MAESTRA - From Materials for Membrane-Electrode Assemblies to Electric
Energy Conversion and Storage Devices'' and also by Veneto Nanotech
S.C.p.a. (Venice). This research used resources of the Advanced Photon
Source, a U.S. Department of Energy (DOE) Office of Science User
Facility operated for the DOE Office of Science by Argonne National
Laboratory under Contract No. DE-AC02-06CH11357. G. G. acknowledges the
financial support of the "Helmholtz-Energie-AllianzStationare
elektrochemische Feststoff-Speicher und-Wandler'' (Forderkennzeichen:
HA-E-0002).
NR 66
TC 3
Z9 3
U1 6
U2 25
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 2015
VL 17
IS 46
BP 31125
EP 31139
DI 10.1039/c5cp05545h
PG 15
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CX0QM
UT WOS:000365401700038
PM 26538312
ER
PT S
AU Bird, M
Mauro, G
Zaikowski, L
Li, X
Reid, O
Karten, B
Asaoka, S
Chen, HC
Cook, AR
Rumbles, G
Miller, JR
AF Bird, Matthew
Mauro, Gina
Zaikowski, Lori
Li, Xiang
Reid, Obadiah
Karten, Brianne
Asaoka, Sadayuki
Chen, Hung-Cheng
Cook, Andrew R.
Rumbles, Garry
Miller, John R.
BE Hayes, SC
Bittner, ER
TI Singlet, triplet, electron and hole transport along single polymer
chains
SO PHYSICAL CHEMISTRY OF INTERFACES AND NANOMATERIALS XIV
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 14th Conference on Physical Chemistry of Interfaces and Nanomaterials
CY AUG 09-12, 2015
CL San Diego, CA
SP SPIE
DE Conjugated polymers; OPV; polyfluorene; microwave conductivity; exciton
diffusion length; single chain
ID POLYFLUORENE CHAINS; CHARGE-CARRIERS; MOBILITY; EXCITONS
AB The diffusion of singlet and triplet excitons along single polyfluorene chains in solution has been studied by monitoring their transport to end traps. Time-resolved transient absorption and steady state fluorescence were used to determine fractions of excitons that reach the end caps. In order to accurately determine the singlet diffusion coefficient, the fraction of polymer ends that have end traps was determined through a combination of NMR and triplet quenching experiments. The distributions of polymer lengths were also taken into account and the resulting analysis points to a surprisingly long singlet diffusion length of 34 nm. Experiments on triplet transport also suggest that the entire 100nm+ chain is accessible to the triplet during its lifetime suggesting a lack of hindrance by defects or traps on this timescale. Time Resolved Microwave Conductivity measurements were also performed on a series of different length oligo-and polyfluorenes in solution allowing a global fit to be performed to extract an accurate intrachain mobility of 1.1 cm(2)/Vs.
C1 [Bird, Matthew; Mauro, Gina; Zaikowski, Lori; Li, Xiang; Chen, Hung-Cheng; Cook, Andrew R.; Miller, John R.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
[Zaikowski, Lori; Karten, Brianne] Dowling Coll, Chem & Phys Dept, Oakdale, NY 11769 USA.
[Asaoka, Sadayuki] Kyoto Inst Technol, Dept Biomol Engn, Sakyo Ku, Kyoto 6068585, Japan.
[Reid, Obadiah; Rumbles, Garry] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Bird, M (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
RI Bird, Matthew/B-5832-2013;
OI Bird, Matthew/0000-0002-6819-5380; Rumbles, Garry/0000-0003-0776-1462;
Cook, Andrew/0000-0001-6633-3447
NR 18
TC 0
Z9 0
U1 0
U2 12
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-715-9
J9 PROC SPIE
PY 2015
VL 9549
AR 95490E
DI 10.1117/12.2188873
PG 10
WC Chemistry, Physical; Nanoscience & Nanotechnology; Optics
SC Chemistry; Science & Technology - Other Topics; Optics
GA BD9SH
UT WOS:000365189200003
ER
PT S
AU Grey, JK
Thomas, AK
Gao, J
AF Grey, John K.
Thomas, Alan K.
Gao, Jian
BE Hayes, SC
Bittner, ER
TI Exciton and polaron interactions in self-assembled conjugated polymer
aggregates
SO PHYSICAL CHEMISTRY OF INTERFACES AND NANOMATERIALS XIV
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 14th Conference on Physical Chemistry of Interfaces and Nanomaterials
CY AUG 09-12, 2015
CL San Diego, CA
SP SPIE
DE P3HT aggregate; J-aggregate; bipolarons; triplet excitons
ID POLY(3-HEXYLTHIOPHENE) NANOFIBERS; BEHAVIOR
AB We study exciton coupling and interconversion between neutral and charged states of different spin in pi-stacked conjugated polymer aggregates. Rigorous self-assembly approaches are used to prepare aggregate nanofibers that permit reliable control of polymer chain conformational and packing (intra-and interchain) order within these structures. Exciton coupling can be tuned between the H-and J-aggregate limits, which has important implications for determining the fates of excitons and polarons. Single molecule intensity modulation spectroscopy was performed on individual nanofibers and large quenching depths of emissive singlet excitons by triplets are found in J-aggregate type structures. We propose that high intrachain order leads to exciton delocalization that effectively lowers singlet-triplet energy splittings thus increasing triplet yields. Exciton-polaron and polaron-polaron interactions are next investigated in both H-and J-type nanofibers where polarons are injected by charge transfer doping. We find that the enhanced intrachain order of J-aggregates enables efficient intrachain polaron transport and leads to significantly larger doping efficiencies than less ordered H-aggregates. As polaron densities increase, signatures of spin-spin interactions between polarons on adjacent chains become appreciable leading to the formation of a spinless bipolaron. Overall, these studies demonstrate the potential for controlling and directing exciton and polaron interactions via tuning of subtle intra-and interchain ordering characteristics of aggregates, which could benefit various polymeric optoelectronic applications.
C1 [Grey, John K.; Thomas, Alan K.] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA.
[Gao, Jian] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Grey, JK (reprint author), Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA.
NR 9
TC 0
Z9 0
U1 1
U2 9
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-715-9
J9 PROC SPIE
PY 2015
VL 9549
AR 95490V
DI 10.1117/12.2190229
PG 5
WC Chemistry, Physical; Nanoscience & Nanotechnology; Optics
SC Chemistry; Science & Technology - Other Topics; Optics
GA BD9SH
UT WOS:000365189200012
ER
PT S
AU Legaspi, CM
Stubbs, RE
Yaron, DJ
Peteanu, LA
Sfeir, MY
Kemboi, A
Picker, J
Fossum, E
AF Legaspi, Christian M.
Stubbs, Regan E.
Yaron, David J.
Peteanu, Linda A.
Sfeir, Matthew Y.
Kemboi, Abraham
Picker, Jesse
Fossum, Eric
BE Hayes, SC
Bittner, ER
TI Electronic and optical properties of novel carbazole-based
donor-acceptor compounds for applications in blue-emitting organic
light-emitting diodes
SO PHYSICAL CHEMISTRY OF INTERFACES AND NANOMATERIALS XIV
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 14th Conference on Physical Chemistry of Interfaces and Nanomaterials
CY AUG 09-12, 2015
CL San Diego, CA
SP SPIE
DE OLEDs; blue-emitters; carbazoles; donor-acceptor compounds
ID ACTIVATED DELAYED FLUORESCENCE; SMALL MOLECULES; EFFICIENCY; DESIGN
AB Organic light-emitting diodes (OLEDs) have received a significant attention over the past decade due to their energy-saving potential. We have recently synthesized two novel carbazole-based donor-acceptor compounds and analyzed their optical properties to determine their suitability for use as blue emitters in OLEDs. These compounds show remarkable photo-stability and high quantum yields in the blue region of the spectrum. In addition, they have highly solvatochromic emission. In non-polar solvents, bright, blue-shifted (lambda(max) approximate to 398 nm), and highly structured emission is seen. With increasing solvent dielectric constant, the emission becomes weaker, red-shifted (lambda(max) approximate to 507 nm), and broad. We aim to determine the underlying cause of these changes. Electronic structure calculations indicate the presence of multiple excited states with comparable oscillator strength. These states are of interest because there are several with charge-transfer (CT) character, and others centered on the donor moiety. We theorize that CT states play a role in the observed changes in emission lineshape and may promote charge mobility for electrofluorescence in OLEDs. In the future, we plan to use Stark spectroscopy to analyze the polarity of excited states and transient absorption spectroscopy to observe the dynamics in the excited state.
C1 [Legaspi, Christian M.; Stubbs, Regan E.; Yaron, David J.; Peteanu, Linda A.] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA.
[Sfeir, Matthew Y.] Brookhaven Natl Lab, CFN, Upton, NY 11973 USA.
[Kemboi, Abraham; Picker, Jesse; Fossum, Eric] Wright State Univ, Dept Chem, Dayton, OH 45435 USA.
RP Legaspi, CM (reprint author), Carnegie Mellon Univ, Dept Chem, 4400 Fifth Ave, Pittsburgh, PA 15213 USA.
EM peteanu@cmu.edu; eric.fossum@wright.edu
OI Sfeir, Matthew/0000-0001-5619-5722
NR 21
TC 1
Z9 1
U1 0
U2 0
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-715-9
J9 PROC SPIE
PY 2015
VL 9549
AR 95491M
DI 10.1117/12.2188634
PG 6
WC Chemistry, Physical; Nanoscience & Nanotechnology; Optics
SC Chemistry; Science & Technology - Other Topics; Optics
GA BD9SH
UT WOS:000365189200024
ER
PT S
AU Park, J
Reid, OG
Rumbles, G
AF Park, Jaehong
Reid, Obadiah G.
Rumbles, Garry
BE Hayes, SC
Bittner, ER
TI Photoinduced carrier generation and recombination dynamics probed by
combining time-resolved microwave conductivity and transient absorption
spectroscopy
SO PHYSICAL CHEMISTRY OF INTERFACES AND NANOMATERIALS XIV
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 14th Conference on Physical Chemistry of Interfaces and Nanomaterials
CY AUG 09-12, 2015
CL San Diego, CA
SP SPIE
DE Transient microwave conductivity; transient absorption spectroscopy;
excited-state dynamics; carrier dynamics; photoinduced electron transfer
ID TITANYL PHTHALOCYANINE; BLEND FILMS; CHARGE; POLY(3-HEXYLTHIOPHENE);
TITANYLPHTHALOCYANINE; DEPOSITION; POLYMERS; BEHAVIOR
AB We examined photoinduced charge-generation dynamics of the poly(3-hexylthiophene) (P3HT)/titanyl phthalocyanine (TiOPc) bilayer and the P3HT/TiOPc/C-60 trilayer using the combination of flash-photolysis time-resolved microwave conductivity experiments (fp-TRMC) and classic pump-probe transient absorption (TA) spectroscopy following dominant excitation of the P3HT layer. The superlinear increase of phi Sigma mu for the P3HT/TiOPc bilayer, compared to the phi Sigma mu sum of each P3HT and TiOPc layer suggest photoinduced carrier-generation. Furthermore, the superlinear increase of phi Sigma mu of the P3HT/TiOPc/C-60 trilayer with respect to the each P3HT/TiOPc and TiOPc/C-60 charge-bilayers evinces charge migration from one interface to the other interface. In addition, with selective photoexcitation on the P3HT layer, both amorphous and H-aggregated P3HT domains participate in electron transfer ([P3HT*/TiOPc]->[P3HT(center dot+)/TiOPc center dot-]), contrasting to the previous observation where with selective excitation of the TiOPc layer, only the H-aggregated P3HT domain involves in hole transfer ([P3HT/TiOPc*]->[P3HT(center dot+)/TiOPc center dot-]) to produce P3HT(center dot+)/TiOPc center dot- in J. Phys. Chem. B 119(24), 7729-7739 (2015). These results under different excitation conditions are consistent with calculated energetic driving force (Delta E-CS) for charge generation which is -0.58 eV and -0.73 eV for amorphous and H-aggregated P3HT domains under the P3HT layer excitation, while 0.04 eV and -0.11 eV for amorphous and H-aggregated P3HT domains under the TiOPc layer excitation.
C1 [Park, Jaehong; Reid, Obadiah G.; Rumbles, Garry] Natl Renewable Energy Lab, Chem & Nanosci Ctr, Golden, CO 80401 USA.
[Rumbles, Garry] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA.
[Reid, Obadiah G.; Rumbles, Garry] Univ Colorado, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA.
RP Park, J (reprint author), Natl Renewable Energy Lab, Chem & Nanosci Ctr, 15013 Denver West Pkwy, Golden, CO 80401 USA.
RI Park, Jaehong/C-1598-2014;
OI Park, Jaehong/0000-0002-0509-3934; Rumbles, Garry/0000-0003-0776-1462;
REID, OBADIAH/0000-0003-0646-3981
NR 15
TC 0
Z9 0
U1 1
U2 1
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-715-9
J9 PROC SPIE
PY 2015
VL 9549
AR 95490O
DI 10.1117/12.2186340
PG 7
WC Chemistry, Physical; Nanoscience & Nanotechnology; Optics
SC Chemistry; Science & Technology - Other Topics; Optics
GA BD9SH
UT WOS:000365189200008
ER
PT S
AU Armbruster, W
MacDonell, M
AF Armbruster, Walter
MacDonell, Margaret
BE Johannsen, VK
Jensen, S
Wohlgemuth, V
Preist, C
Eriksson, E
TI Big Data for Big Problems Climate Change, Water Availability, and Food
Safety
SO PROCEEDINGS OF ENVIROINFO AND ICT FOR SUSTAINABILITY 2015
SE ACSR-Advances in Comptuer Science Research
LA English
DT Proceedings Paper
CT Joint Conference on 29th International Conference on Informatics for
Environmental Protection / 3rd International Conference on ICT for
Sustainability (EnviroInfo and ICT4S)
CY SEP 07-09, 2015
CL Univ Copenhagen, Copenhagen, DENMARK
SP European Environm Agcy
HO Univ Copenhagen
ID PRIVACY
AB Agriculture and the food supply chain face big problems related to climate change, water availability and food safety that challenge the ability to provide safe and affordable food security for the burgeoning world population. Applying data analytics to improve agricultural productivity involves a number of challenges in collecting, processing, and packaging data and findings in ways to provide practical tool for use by farmers and the food supply cahin. To meet the growing demand for agricultural products despite the impacts of climate change and the limited availability of additional agricultural lands, it will be necessary to adopt climate-smart agriculture. Developments in improving the capability of the agricultural sector to withstand the productivity and economic impacts of drought are becoming more critical and require capacity to monitor regional and national soil moisture content. A global drought monitoring framework is being developed by scientists to integrate continental and regional drought monitoring. Another critical element of food security is food safety throughout the food processing and distribution supply chain. Risk assessment and cost/benefit analysis can be used to evaluate pathogen interventions in the food supply chain, then used to set priorities and targets for specific foodborne illnesses. However, concerns about data ownership and control, especially affecting potential privacy issues, will likely need attention throughout the food supply chain. The informatics community is in a prime position to develop robust and productive approaches to helping assure that society improves worldwide food security by insightful application of big data.
C1 [Armbruster, Walter] Farm Fdn, Oak Brook, IL USA.
[MacDonell, Margaret] Argonne Natl Lab, Div Environm Sci, Argonne, IL 60439 USA.
EM walt@farmfoundation.org; macdonell@anl.gov
NR 21
TC 0
Z9 0
U1 12
U2 17
PU ATLANTIS PRESS
PI PARIS
PA 29 AVENUE LAVMIERE, PARIS, 75019, FRANCE
SN 2352-538X
BN 978-94-62520-92-9
J9 ACSR ADV COMPUT
PY 2015
VL 22
BP 190
EP 196
PG 7
WC Computer Science, Interdisciplinary Applications; Environmental Sciences
SC Computer Science; Environmental Sciences & Ecology
GA BD9PC
UT WOS:000365044700022
ER
PT S
AU Fan, YJ
Kamath, C
AF Fan, Ya Ju
Kamath, Chandrika
BE AbouNasr, M
Lessmann, S
Stahlbock, R
Weiss, GM
TI On the Selection of Dimension Reduction Techniques for Scientific
Applications
SO REAL WORLD DATA MINING APPLICATIONS
SE Annals of Information Systems
LA English
DT Article; Book Chapter
ID INTRINSIC DIMENSIONALITY; TEXTURE FEATURES; EIGENMAPS; RETRIEVAL; MAPS
AB Many dimension reduction methods have been proposed to discover the intrinsic, lower dimensional structure of a high-dimensional dataset. However, determining critical features in datasets that consist of a large number of features is still a challenge. In this article, through a series of carefully designed experiments on real-world datasets, we investigate the performance of different dimension reduction techniques, ranging from feature subset selection to methods that transform the features into a lower dimensional space. We also discuss methods that calculate the intrinsic dimensionality of a dataset in order to understand the reduced dimension. Using several evaluation strategies, we show how these different methods can provide useful insights into the data. These comparisons enable us to provide guidance to users on the selection of a technique for their dataset.
C1 [Fan, Ya Ju; Kamath, Chandrika] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94550 USA.
RP Fan, YJ (reprint author), Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94550 USA.
EM fan4@llnl.gov; kamath2@llnl.gov
NR 41
TC 1
Z9 1
U1 2
U2 2
PU SPRINGER
PI NEW YORK
PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES
SN 1934-3221
BN 978-3-319-07812-0; 978-3-319-07811-3
J9 ANN INFORM SYST
PY 2015
VL 17
BP 91
EP 121
DI 10.1007/978-3-319-07812-0_6
D2 10.1007/978-3-319-07812-0
PG 31
WC Computer Science, Artificial Intelligence; Computer Science, Information
Systems; Computer Science, Theory & Methods
SC Computer Science
GA BD8LM
UT WOS:000364026200006
ER
PT S
AU Schordan, M
Jefferson, D
Barnes, P
Oppelstrup, T
Quinlan, D
AF Schordan, Markus
Jefferson, David
Barnes, Peter
Oppelstrup, Tomas
Quinlan, Daniel
BE Krivine, J
Stefani, JB
TI Reverse Code Generation for Parallel Discrete Event Simulation
SO REVERSIBLE COMPUTATION, RC 2015
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 7th International Conference on Reversible Computation (RC)
CY JUL 16-17, 2015
CL French Natl Res Inst Comp Sci & Control, Grenoble, FRANCE
HO French Natl Res Inst Comp Sci & Control
AB Reverse computation has become a central notion in discrete event simulation over the last decade. It is not just a theoretical line of research, but an immensely practical one that is necessary to achieve high performance for large parallel discrete event simulations (PDES). The models that are implemented for PDES are of increasing complexity and size and require various language features to support abstraction, encapsulation, and composition when building a simulation model. In this paper we focus on parallel simulation models that are written in C++ and present an approach for automatically generating reverse code for C++. The strategy we have adopted for our approach is to first assure that we can correctly handle event methods that use the entire C++ language. Although a significant runtime overhead is introduced with our technique, the assurance that the reverse code is always generated fully automatically is an enormous win that can open the door to routine optimistic simulation with models that can be implemented using the entire C++ language.
C1 [Schordan, Markus; Jefferson, David; Barnes, Peter; Oppelstrup, Tomas; Quinlan, Daniel] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Schordan, M (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM schordan1@llnl.gov; jefferson6@llnl.gov; barnes26@llnl.gov;
oppelstrup2@llnl.gov; dquinlan@llnl.gov
NR 9
TC 1
Z9 1
U1 0
U2 2
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-20860-2; 978-3-319-20859-6
J9 LECT NOTES COMPUT SC
PY 2015
VL 9138
BP 95
EP 110
DI 10.1007/978-3-319-20860-2_6
PG 16
WC Computer Science, Information Systems; Computer Science,
Interdisciplinary Applications; Computer Science, Software Engineering;
Computer Science, Theory & Methods
SC Computer Science
GA BD9KQ
UT WOS:000364827900006
ER
PT J
AU Xiong, W
Zhou, YS
Hou, WJ
Guillemet, T
Silvain, JF
Gao, Y
Lahaye, M
Lebraud, E
Xu, S
Wang, XW
Cullen, DA
More, KL
Jiang, L
Lu, YF
AF Xiong, W.
Zhou, Y. S.
Hou, W. J.
Guillemet, T.
Silvain, J. F.
Gao, Y.
Lahaye, M.
Lebraud, E.
Xu, S.
Wang, X. W.
Cullen, D. A.
More, K. L.
Jiang, L.
Lu, Y. F.
TI Solid-state graphene formation via a nickel carbide intermediate phase
SO RSC ADVANCES
LA English
DT Article
ID HIGH-QUALITY; CARBON; FILMS; GROWTH; UNIFORM; NI3C
AB Direct formation of graphene with a controlled number of graphitic layers on dielectric surfaces is highly desired for practical applications but still challenging. Distinguished from the conventional chemical vapor deposition methods, a solid-state rapid thermal processing (RTP) method can achieve high-quality graphene formation on dielectric surfaces without transfer. However, little research is available to elucidate the graphene growth mechanism in the RTP method (heating rate similar to 15 degrees C s(-1)). Here we show a solid-state transformation mechanism in which a metastable nickel carbide (Ni3C) intermediate phase plays a critical role in transforming amorphous carbon to two dimensional crystalline graphene and contributing to the autonomous Ni evaporation in the RTP process. The formation, migration and decomposition of Ni3C are confirmed to be responsible for graphene formation and Ni evaporation. The Ni3C-assisted graphene formation mechanism expands the understanding of Ni-catalyzed graphene formation and provides insightful guidance for controlled growth of graphene through the solid-state transformation process.
C1 [Xiong, W.; Zhou, Y. S.; Hou, W. J.; Guillemet, T.; Silvain, J. F.; Gao, Y.; Lu, Y. F.] Univ Nebraska, Dept Elect Engn, Lincoln, NE 68588 USA.
[Guillemet, T.; Silvain, J. F.; Lahaye, M.; Lebraud, E.] Inst Chim Mat Condensee Bordeaux, F-33608 Pessac, France.
[Xu, S.; Wang, X. W.] Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA.
[Cullen, D. A.; More, K. L.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Jiang, L.] Beijing Inst Technol, Sch Mech Engn, Laser Micro Nano Fabricat Lab, Beijing 100081, Peoples R China.
RP Lu, YF (reprint author), Univ Nebraska, Dept Elect Engn, Lincoln, NE 68588 USA.
EM ylu2@unl.edu
RI Cullen, David/A-2918-2015; More, Karren/A-8097-2016
OI Cullen, David/0000-0002-2593-7866; More, Karren/0000-0001-5223-9097
FU National Science Foundation [CMMI 1265122, CMMI 1129613, CMMI 1068510];
Nebraska Center for Energy Sciences Research; Scientific User Facilities
Division; Office of Basic Energy Sciences; U.S. Department of Energy
FX This research work was financially supported by the National Science
Foundation (CMMI 1265122, CMMI 1129613, and CMMI 1068510) and Nebraska
Center for Energy Sciences Research. The authors are grateful to J.
Brehm for the high-quality graphic design. The graphene growth process
developed in this study has a patent pending. A portion of this research
was conducted at the Center for Nanophase Materials Sciences, which is
sponsored at the Oak Ridge National Laboratory by the Scientific User
Facilities Division, Office of Basic Energy Sciences, and the U.S.
Department of Energy.
NR 27
TC 4
Z9 4
U1 5
U2 22
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 2015
VL 5
IS 120
BP 99037
EP 99043
DI 10.1039/c5ra18682j
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA CW9OL
UT WOS:000365328000037
ER
PT S
AU Mitra, S
Buluswar, S
AF Mitra, Subarna
Buluswar, Shashi
BE Gadgil, A
Tomich, TP
TI Universal Access to Electricity: Closing the Affordability Gap
SO ANNUAL REVIEW OF ENVIRONMENT AND RESOURCES, VOL 40
SE Annual Review of Environment and Resources
LA English
DT Review; Book Chapter
DE universal access; renewable energy; decentralized mini-grids; solar
photovoltaic; batteries; grid management; rural household; appliance;
cost of electricity; efficiency; affordability gap; technology
breakthroughs
AB Access to electricity changes lives but only when people can afford electricity-powered services to meet their basic needs, and this is more than just two light bulbs and a fan. Decentralized renewable energy (RE) minigrids, particularly solar photovoltaic (PV) minigrids, can cost-effectively electrify a large share of currently unelectrified rural populations. But the cost of using appliances with this electricity is still much higher than what the poor can afford without deep subsidies. This affordability gap stunts the sustainability and growth of RE minigrids. Significant improvements in the economics of supplying electricity with minigrids, combined with higher-efficiency appliances, are needed to reduce the effective cost of using electricity in decentralized RE minigrids. These would bridge the affordability gap and improve business opportunities and value to users, investors, and service providers and thus create market-driven expansion to overcome the acute lack of funding that they currently face. Technology breakthroughs that can help in this respect include (a) significantly cheaper solar PV components to reduce up-front costs of solar PV minigrids; (b) significantly more affordable and energy-efficient appliances; (c) better-performing bulk storage at a significantly lower cost; (d) affordable and easy-to-use grid management solutions, and (e) a utility in a box for a simpler, cheaper, and faster way to set up minigrids.
C1 [Mitra, Subarna; Buluswar, Shashi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Inst Globally Transformat Technol, Berkeley, CA 94720 USA.
RP Mitra, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Inst Globally Transformat Technol, Berkeley, CA 94720 USA.
EM smitra@lbl.gov
NR 35
TC 0
Z9 0
U1 3
U2 7
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 1543-5938
BN 978-0-8243-2340-0
J9 ANNU REV ENV RESOUR
JI Annu. Rev. Environ. Resour
PY 2015
VL 40
BP 261
EP 283
DI 10.1146/annurev-environ-102014-021057
PG 23
WC Environmental Sciences; Environmental Studies
SC Environmental Sciences & Ecology
GA BD8WF
UT WOS:000364397100010
ER
PT S
AU Goldberg, B
Sottilare, R
Sinatra, A
Brawner, K
Ososky, S
AF Goldberg, Benjamin
Sottilare, Robert
Sinatra, Anne
Brawner, Keith
Ososky, Scott
BE Conati, C
Heffernan, N
Mitrovic, A
Verdejo, MF
TI Workshop on Developing a Generalized Intelligent Framework for Tutoring
(GIFT): Informing Design Through a Community of Practice
SO ARTIFICIAL INTELLIGENCE IN EDUCATION, AIED 2015
SE Lecture Notes in Artificial Intelligence
LA English
DT Proceedings Paper
CT 17th International Conference on Artificial Intelligence in Education
(AIED)
CY JUN 22-26, 2015
CL Univ Natl Educac Distancia, Madrid, SPAIN
SP Pearson, Carnegie Learning, Carney Inc, Univ Complutense Madrid
HO Univ Natl Educac Distancia
C1 [Goldberg, Benjamin; Sottilare, Robert; Sinatra, Anne; Brawner, Keith; Ososky, Scott] US Army, Res Lab, Orlando, FL 32826 USA.
[Ososky, Scott] Oak Ridge Associated Univ, Oak Ridge, TN 37830 USA.
RP Goldberg, B (reprint author), US Army, Res Lab, Orlando, FL 32826 USA.
NR 1
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-19773-9; 978-3-319-19772-2
J9 LECT NOTES ARTIF INT
PY 2015
VL 9112
BP 885
EP 885
PG 1
WC Computer Science, Artificial Intelligence; Computer Science,
Interdisciplinary Applications; Computer Science, Theory & Methods
SC Computer Science
GA BD9OU
UT WOS:000365041100140
ER
PT J
AU Womack, AM
Artaxo, PE
Ishida, FY
Mueller, RC
Saleska, SR
Wiedemann, KT
Bohannan, BJM
Green, JL
AF Womack, A. M.
Artaxo, P. E.
Ishida, F. Y.
Mueller, R. C.
Saleska, S. R.
Wiedemann, K. T.
Bohannan, B. J. M.
Green, J. L.
TI Characterization of active and total fungal communities in the
atmosphere over the Amazon rainforest
SO BIOGEOSCIENCES
LA English
DT Article
ID ICE NUCLEATION ACTIVITY; RIBOSOMAL-RNA GENES; TEMPORAL VARIABILITY;
AIRBORNE FUNGI; PCR PRIMERS; SPORES; DIVERSITY; BACTERIAL; LICHENS;
PLANT
AB Fungi are ubiquitous in the atmosphere and may play an important role in atmospheric processes. We investigated the composition and diversity of fungal communities over the Amazon rainforest canopy and compared these communities to fungal communities found in terrestrial environments. We characterized the total fungal community and the metabolically active portion of the community using high-throughput DNA and RNA sequencing and compared these data to predictions generated by a mass-balance model. We found that the total community was primarily comprised of fungi from the phylum Basidiomycota. In contrast, the active community was primarily composed of members of the phylum Ascomycota and included a high relative abundance of lichen fungi, which were not detected in the total community. The relative abundance of Basidiomycota and Ascomycota in the total and active communities was consistent with our model predictions, suggesting that this result was driven by the relative size and number of spores produced by these groups. When compared to other environments, fungal communities in the atmosphere were most similar to communities found in tropical soils and leaf surfaces. Our results demonstrate that there are significant differences in the composition of the total and active fungal communities in the atmosphere, and that lichen fungi, which have been shown to be efficient ice nucleators, may be abundant members of active atmospheric fungal communities over the forest canopy.
C1 [Womack, A. M.; Mueller, R. C.; Bohannan, B. J. M.] Univ Oregon, Inst Ecol & Evolut, Eugene, OR 97403 USA.
[Artaxo, P. E.; Wiedemann, K. T.] Univ Sao Paulo, Inst Phys, Sao Paulo, Brazil.
[Ishida, F. Y.] Inst Nacl de Pesquisas da Amazonia, Large Scale Biosphere Atmosphere Expt, Manaus, Amazonas, Brazil.
[Ishida, F. Y.] James Cook Univ, Sch Marine & Trop Biol, Cairns, Qld, Australia.
[Mueller, R. C.] Los Alamos Natl Lab, Biosci Div, Los Alamos, NM USA.
[Saleska, S. R.] Univ Arizona, Dept Ecol & Evolutionary Biol, Tucson, AZ USA.
[Wiedemann, K. T.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA.
[Green, J. L.] Santa Fe Inst, Santa Fe, NM 87501 USA.
RP Womack, AM (reprint author), Univ Oregon, Inst Ecol & Evolut, Eugene, OR 97403 USA.
EM womack.ann@gmail.com
RI Artaxo, Paulo/E-8874-2010
OI Artaxo, Paulo/0000-0001-7754-3036
FU University of Oregon; Alfred P. Sloan Foundation
FX This research was funded by the University of Oregon and the Alfred P.
Sloan Foundation. We thank Jonas Frankel-Bricker for his work in
preparing the LSU libraries for sequencing. We also thank members of the
Green and Bohannan labs for their constructive feedback during the
preparation of this manuscript.
NR 73
TC 6
Z9 6
U1 5
U2 13
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1726-4170
EI 1726-4189
J9 BIOGEOSCIENCES
JI Biogeosciences
PY 2015
VL 12
IS 21
BP 6337
EP 6349
DI 10.5194/bg-12-6337-2015
PG 13
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CW6FB
UT WOS:000365091900006
ER
PT J
AU Shi, X
Thornton, PE
Ricciuto, DM
Hanson, PJ
Mao, J
Sebestyen, SD
Griffiths, NA
Bisht, G
AF Shi, X.
Thornton, P. E.
Ricciuto, D. M.
Hanson, P. J.
Mao, J.
Sebestyen, S. D.
Griffiths, N. A.
Bisht, G.
TI Representing northern peatland microtopography and hydrology within the
Community Land Model
SO BIOGEOSCIENCES
LA English
DT Article
ID WATER-TABLE DEPTH; CLIMATE-CHANGE; RAISED BOG; MOISTURE CONDITIONS;
CENTRAL MINNESOTA; SPHAGNUM MOSSES; CARBON BALANCE; WETLAND; FLUXES;
SOIL
AB Predictive understanding of northern peatland hydrology is a necessary precursor to understanding the fate of massive carbon stores in these systems under the influence of present and future climate change. Current models have begun to address microtopographic controls on peatland hydrology, but none have included a prognostic calculation of peatland water table depth for a vegetated wetland, independent of prescribed regional water tables. We introduce here a new configuration of the Community Land Model (CLM) which includes a fully prognostic water table calculation for a vegetated peatland. Our structural and process changes to CLM focus on modifications needed to represent the hydrologic cycle of bogs environment with perched water tables, as well as distinct hydrologic dynamics and vegetation communities of the raised hummock and sunken hollow microtopography characteristic of peatland bogs. The modified model was parameterized and independently evaluated against observations from an ombrotrophic raised-dome bog in northern Minnesota (S1-Bog), the site for the Spruce and Peatland Responses Under Climatic and Environmental Change experiment (SPRUCE). Simulated water table levels compared well with site-level observations. The new model predicts hydrologic changes in response to planned warming at the SPRUCE site. At present, standing water is commonly observed in bog hollows after large rainfall events during the growing season, but simulations suggest a sharp decrease in water table levels due to increased evapotranspiration under the most extreme warming level, nearly eliminating the occurrence of standing water in the growing season. Simulated soil energy balance was strongly influenced by reduced winter snowpack under warming simulations, with the warming influence on soil temperature partly offset by the loss of insulating snowpack in early and late winter. The new model provides improved predictive capacity for seasonal hydrological dynamics in northern peatlands, and provides a useful foundation for investigation of northern peatland carbon exchange.
C1 [Shi, X.; Thornton, P. E.; Ricciuto, D. M.; Hanson, P. J.; Mao, J.; Griffiths, N. A.] Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA.
[Shi, X.; Thornton, P. E.; Ricciuto, D. M.; Hanson, P. J.; Mao, J.; Griffiths, N. A.] Oak Ridge Natl Lab, Div Environm Sci, Oak Ridge, TN 37831 USA.
[Sebestyen, S. D.] US Forest Serv, No Res Stn, USDA, Grand Rapids, MN 55744 USA.
[Bisht, G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Climate & Ecosyst Sci Div, Berkeley, CA 94720 USA.
RP Shi, X (reprint author), Oak Ridge Natl Lab, Climate Change Sci Inst, Oak Ridge, TN 37831 USA.
EM shix@ornl.gov; thorntonpe@ornl.gov
RI Mao, Jiafu/B-9689-2012; Sebestyen, Stephen/D-1238-2013; Thornton,
Peter/B-9145-2012; Hanson, Paul J./D-8069-2011; Ricciuto,
Daniel/I-3659-2016;
OI Mao, Jiafu/0000-0002-2050-7373; Sebestyen, Stephen/0000-0002-6315-0108;
Thornton, Peter/0000-0002-4759-5158; Hanson, Paul
J./0000-0001-7293-3561; Ricciuto, Daniel/0000-0002-3668-3021; Griffiths,
Natalie/0000-0003-0068-7714
FU US Department of Energy, Office of Science, Office of Biological and
Environmental Research.; US Department of Energy [DE-AC05-00OR22725];
Northern Research Station of the USDA Forest Service
FX This material is based upon work supported by the US Department of
Energy, Office of Science, Office of Biological and Environmental
Research. Oak Ridge National Laboratory is managed by UT-Battelle, LLC
for the US Department of Energy under Contract No. DE-AC05-00OR22725.
The long-term research program at the MEF is funded by the Northern
Research Station of the USDA Forest Service
NR 75
TC 6
Z9 6
U1 3
U2 18
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1726-4170
EI 1726-4189
J9 BIOGEOSCIENCES
JI Biogeosciences
PY 2015
VL 12
IS 21
BP 6463
EP 6477
DI 10.5194/bg-12-6463-2015
PG 15
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CW6FB
UT WOS:000365091900014
ER
PT S
AU George, KW
Alonso-Gutierrez, J
Keasling, JD
Lee, TS
AF George, Kevin W.
Alonso-Gutierrez, Jorge
Keasling, Jay D.
Lee, Taek Soon
BE Schrader, J
Bohlmann, J
TI Isoprenoid Drugs, Biofuels, and Chemicals-Artemisinin, Farnesene, and
Beyond
SO BIOTECHNOLOGY OF ISOPRENOIDS
SE Advances in Biochemical Engineering-Biotechnology
LA English
DT Article; Book Chapter
DE Isoprenoids; Antimalarial; Artemisinin; Biofuel; Sesquiterpene;
Monoterpene; Isopentenol
ID ENGINEERED ESCHERICHIA-COLI; HETEROLOGOUS MEVALONATE PATHWAY;
ANTIMALARIAL AGENT ARTEMISININ; HIGH-LEVEL PRODUCTION;
SACCHAROMYCES-CEREVISIAE; (E)-BETA-FARNESENE SYNTHASE; SESQUITERPENE
SYNTHASE; BIOSYNTHETIC-PATHWAY; MICROBIAL-PRODUCTION; CORDIA-VERBENACEA
AB Isoprenoids have been identified and used as natural pharmaceuticals, fragrances, solvents, and, more recently, advanced biofuels. Although isoprenoids are most commonly found in plants, researchers have successfully engineered both the eukaryotic and prokaryotic isoprenoid biosynthetic pathways to produce these valuable chemicals in microorganisms at high yields. The microbial synthesis of the precursor to artemisinin-an important antimalarial drug produced from the sweet wormwood Artemisia annua-serves as perhaps the most successful example of this approach. Through advances in synthetic biology and metabolic engineering, microbial-derived semisynthetic artemisinin may soon replace plant-derived artemisinin as the primary source of this valuable pharmaceutical. The richness and diversity of isoprenoid structures also make them ideal candidates for advanced biofuels that may act as "drop-in" replacements for gasoline, diesel, and jet fuel. Indeed, the sesquiterpenes farnesene and bisabolene, monoterpenes pinene and limonene, and hemiterpenes isopentenol and isopentanol have been evaluated as fuels or fuel precursors. As in the artemisinin project, these isoprenoids have been produced microbially through synthetic biology and metabolic engineering efforts. Here, we provide a brief review of the numerous isoprenoid compounds that have found use as pharmaceuticals, flavors, commodity chemicals, and, most importantly, advanced biofuels. In each case, we highlight the metabolic engineering strategies that were used to produce these compounds successfully in microbial hosts. In addition, we present a current outlook on microbial isoprenoid production, with an eye towards the many challenges that must be addressed to achieve higher yields and industrial-scale production.
C1 [George, Kevin W.; Alonso-Gutierrez, Jorge; Keasling, Jay D.; Lee, Taek Soon] Joint BioEnergy Inst, Emeryville, CA 94608 USA.
[George, Kevin W.; Alonso-Gutierrez, Jorge; Keasling, Jay D.; Lee, Taek Soon] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
RP Lee, TS (reprint author), Joint BioEnergy Inst, 5885 Hollis St,4th Floor, Emeryville, CA 94608 USA.
EM tslee@lbl.gov
NR 134
TC 18
Z9 20
U1 13
U2 45
PU SPRINGER INT PUBLISHING AG
PI CHAM
PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND
SN 0724-6145
BN 978-3-319-20107-8; 978-3-319-20106-1
J9 ADV BIOCHEM ENG BIOT
JI Adv. Biochem. Eng. Biotechnol.
PY 2015
VL 148
BP 355
EP 389
DI 10.1007/10_2014_288
D2 10.1007/978-3-319-20107-8
PG 35
WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology
SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology
GA BD9SS
UT WOS:000365223100013
PM 25577395
ER
PT S
AU George, KW
Alonso-Gutierrez, J
Keasling, JD
Lee, TS
AF George, Kevin W.
Alonso-Gutierrez, Jorge
Keasling, Jay D.
Lee, Taek Soon
BE Schrader, J
Bohlmann, J
TI Isoprenoid Drugs, Biofuels, and Chemicals-Artemisinin, Farnesene, and
Beyond (vol 148, pg 355, 2015)
SO BIOTECHNOLOGY OF ISOPRENOIDS
SE Advances in Biochemical Engineering-Biotechnology
LA English
DT Correction; Book Chapter
C1 [George, Kevin W.; Alonso-Gutierrez, Jorge; Keasling, Jay D.; Lee, Taek Soon] Joint BioEnergy Inst, Emeryville, CA 94608 USA.
[George, Kevin W.; Alonso-Gutierrez, Jorge; Keasling, Jay D.; Lee, Taek Soon] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Dept Bioengn, Berkeley, CA 94720 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
RP Lee, TS (reprint author), Joint BioEnergy Inst, 5885 Hollis St,4th Floor, Emeryville, CA 94608 USA.
EM tslee@lbl.gov
NR 1
TC 2
Z9 2
U1 2
U2 7
PU SPRINGER INT PUBLISHING AG
PI CHAM
PA GEWERBESTRASSE 11, CHAM, CH-6330, SWITZERLAND
SN 0724-6145
BN 978-3-319-20107-8; 978-3-319-20106-1
J9 ADV BIOCHEM ENG BIOT
JI Adv. Biochem. Eng. Biotechnol.
PY 2015
VL 148
BP 469
EP 469
DI 10.1007/10_2015_310
D2 10.1007/978-3-319-20107-8
PG 1
WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology
SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology
GA BD9SS
UT WOS:000365223100018
PM 25813866
ER
PT J
AU Sun, JM
Karim, AM
Li, XS
Rainbolt, J
Kovarik, L
Shin, Y
Wang, Y
AF Sun, Junming
Karim, Ayman M.
Li, Xiaohong Shari
Rainbolt, James
Kovarik, Libor
Shin, Yongsoon
Wang, Yong
TI Hierarchically structured catalysts for cascade and selective steam
reforming/hydrodeoxygenation reactions
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID TRANSPORTATION FUELS; FAST-PYROLYSIS; LIQUID-FUEL; M-CRESOL; PHASE
HYDRODEOXYGENATION; FE CATALYSTS; BIO-OILS; BIOMASS; CONVERSION; PD
AB We report a hierarchically structured catalyst with steam reforming and hydrodeoxygenation functionalities being deposited in the micropores and macropores, respectively. The catalyst is highly efficient to upgrade the pyrolysis vapors of pine forest product residual, resulting in a dramatically decreased acid content and increased hydrocarbon yield without external H-2 supply.
C1 [Sun, Junming; Wang, Yong] Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA.
[Karim, Ayman M.; Li, Xiaohong Shari; Rainbolt, James; Kovarik, Libor; Shin, Yongsoon; Wang, Yong] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
RP Karim, AM (reprint author), Virginia Polytech Inst & State Univ, Dept Chem Engn, Blacksburg, VA 24061 USA.
EM amkarim@vt.edu; yong.wang@pnnl.gov
RI Sun, Junming/B-3019-2011; Karim, Ayman/G-6176-2012;
OI Sun, Junming/0000-0002-0071-9635; Karim, Ayman/0000-0001-7449-542X;
Kovarik, Libor/0000-0002-2418-6925
FU US Department of Energy (DOE), Office of Basic Energy Sciences, Division
of Chemical Sciences, Geosciences, and Biosciences; National Advanced
Biofuels Consortium - DOE's Office of Biomass Program; U.S. Department
of Energy's Office of Biological and Environmental Research at Pacific
Northwest National Laboratory (PNNL) in Richland, WA
FX We acknowledge the US Department of Energy (DOE), Office of Basic Energy
Sciences, Division of Chemical Sciences, Geosciences, and Biosciences
and the National Advanced Biofuels Consortium funded by the DOE's Office
of Biomass Program with recovery act funds for their financial support.
Part of this work was performed in the Environmental Molecular Sciences
Laboratory, a National Scientific User Facility sponsored by the U.S.
Department of Energy's Office of Biological and Environmental Research,
located at Pacific Northwest National Laboratory (PNNL) in Richland, WA.
NR 35
TC 1
Z9 1
U1 2
U2 19
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 93
BP 16617
EP 16620
DI 10.1039/c5cc07244a
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CW2ZI
UT WOS:000364861300005
PM 26462032
ER
PT J
AU St John, S
Atkinson, RW
Dyck, O
Sun, CJ
Zawodzinski, TA
Papandrew, AB
AF St John, Samuel
Atkinson, Robert W., III
Dyck, Ondrej
Sun, Cheng-Jun
Zawodzinski, Thomas A., Jr.
Papandrew, Alexander B.
TI Segregated Pt on Pd nanotubes for enhanced oxygen reduction activity in
alkaline electrolyte
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID PLATINUM MONOLAYER; O-2 REDUCTION; ELECTROCHEMICAL REDUCTION;
ELECTROCATALYSTS; CATALYSTS; SURFACES; MEDIA; METAL; ELECTROOXIDATION;
NANOPARTICLES
AB Nanoscaled Pt domains were integrated with Pd nanotubes via vapor deposition to yield a highly active electrocatalyst for the oxygen reduction reaction (ORR) in alkaline media. The surface-area-normalized ORR activity of these bi-metallic Pt-on-Pd nanotubes (PtPdNTs) was nearly 6x the corresponding carbon-supported Pt nanoparticle (Pt/C) activity at 0.9 V vs. RHE (1.5 vs. 0.24 mA cm(metal)(-2), respectively). Furthermore, the high specific activity of the PtPdNTs was achieved without sacrificing mass-normalized activity, which is more than twice that of Pt/C (0.333 A mg(PtPdNT)(-1) vs. 0.141 A mg(Pt/C)(-1)) and also greater than that of Pd/C (0.221 A mg(Pt/C)(-1)). We attribute the enhancements in specific and mass activity to modifications of the segregated Pt electronic structure and to nanoscale porosity, respectively.
C1 [St John, Samuel; Atkinson, Robert W., III; Dyck, Ondrej; Zawodzinski, Thomas A., Jr.; Papandrew, Alexander B.] Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.
[Sun, Cheng-Jun] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
[Zawodzinski, Thomas A., Jr.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN USA.
RP Papandrew, AB (reprint author), Univ Tennessee, Dept Chem & Biomol Engn, Knoxville, TN 37996 USA.
EM apapandrew@utk.edu
RI Dyck, Ondrej/A-3294-2016
OI Dyck, Ondrej/0000-0001-8200-9874
FU Office of Naval Research [N00014-12-1-0887]; NSF [EPS-1004083]; US
Department of Energy - Basic Energy Sciences; Canadian Light Source and
its funding partners; University of Washington; Advanced Photon Source;
U.S. DOE [DE-AC02-06CH11357]
FX This work was supported by the Office of Naval Research,
N00014-12-1-0887 and the NSF-funded, TN-SCORE program, EPS-1004083,
under Thrust 2. Sector 20 facilities at the Advanced Photon Source, and
research at these facilities, are supported by the US Department of
Energy - Basic Energy Sciences, the Canadian Light Source and its
funding partners, the University of Washington, and the Advanced Photon
Source. Use of the Advanced Photon Source, an Office of Science User
Facility operated for the U.S. Department of Energy ( DOE) Office of
Science by Argonne National Laboratory, was supported by the U.S. DOE
under Contract No. DE-AC02-06CH11357.
NR 44
TC 3
Z9 3
U1 3
U2 39
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 93
BP 16633
EP 16636
DI 10.1039/c5cc05706j
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CW2ZI
UT WOS:000364861300009
PM 26553367
ER
PT B
AU Andrews, KM
Langen, TA
Struijk, RPJH
AF Andrews, Kimberly M.
Langen, Tom A.
Struijk, Richard P. J. H.
BE VanderRee, R
Smith, DJ
Grilo, C
TI REPTILES: OVERLOOKED BUT OFTEN AT RISK FROM ROADS
SO HANDBOOK OF ROAD ECOLOGY
LA English
DT Article; Book Chapter
ID FRESH-WATER TURTLES; MORTALITY; POPULATIONS; MITIGATION; HIGHWAY;
FLORIDA; DESERT
AB Reptiles include many important prey and predator species and are integral to healthy ecosystem functlon. Reptiles encounter roads during seasonal migrations as well as during daily activities. Some reptiles avoid crossing roads, and others are attracted to them. Many species are prone to population declines due to wildlife-vehicle collision or the barrier effects of roads. Variability in how roads affect different reptiles necessitates a diverse set of management and mitigation tools. Cases of management successes at seasonal hotspots for reptile road crossings exist, but development of best management practices and mitigation techniques has lagged behind those for larger terrestrial vertebrates.
32.1 Many reptiles encounter roads when making seasonal movements, while other species are attracted to roads for foraging, nesting or temperature regulation.
32.2 Most reptiles are poor at evading oncoming vehicles, and many drivers are poor at detecting or avoiding reptiles.
32.3 Turtles, many snakes and some lizards have biological traits that cause their populations to be highly vulnerable to road mortality and barrier effects of roads.
32.4 Because reptiles are cryptic and attract little attention, reptile population declines caused by roads may be frequent but infrequently detected.
32.5 While fencing and crossing structures or periodic road closures can reduce reptile road mortality and maintain habitat connectivity, they rarely mitigate all barrier effects caused by road avoidance.
32.6 Novel approaches for maintaining reptile populations include predictive models of crossing locations for mitigation planning and management of roadside habitat to modify reptile behaviour.
Road planners. ecological consultants and wildlife researchers should presume that roads and traffic present a risk to all reptile populations because the behaviour and demography of most species make them susceptible to road mortality and fragmentation. Some risks can be eliminated with proactive management.
C1 [Andrews, Kimberly M.] Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29801 USA.
[Langen, Tom A.] Clarkson Univ, Dept Biol, Potsdam, NY 13699 USA.
[Struijk, Richard P. J. H.] RAVON Fdn, Nijmegen, Netherlands.
RP Andrews, KM (reprint author), Univ Georgia, Savannah River Ecol Lab, Aiken, SC 29801 USA.
NR 40
TC 2
Z9 2
U1 0
U2 5
PU JOHN WILEY & SONS LTD
PI CHICHESTER
PA THE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, WEST SUSSEX, ENGLAND
BN 978-1-118-56817-0; 978-1-118-56818-7
PY 2015
BP 271
EP 280
D2 10.1002/9781118568170
PG 10
WC Biodiversity Conservation; Ecology
SC Biodiversity & Conservation; Environmental Sciences & Ecology
GA BD7CR
UT WOS:000362893600034
ER
PT J
AU Teprovich, JA
Colon-Mercado, H
Washington, AL
Ward, PA
Greenway, S
Missimer, DM
Hartman, H
Velten, J
Christian, JH
Zidan, R
AF Teprovich, Joseph A., Jr.
Colon-Mercado, Hector
Washington, Aaron L., II
Ward, Patrick A.
Greenway, Scott
Missimer, David M.
Hartman, Hope
Velten, Josef
Christian, Jonathan H.
Zidan, Ragaiy
TI Bi-functional Li2B12H12 for energy storage and conversion applications:
solid-state electrolyte and luminescent down-conversion dye
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID LITHIUM-ION BATTERIES; 3-DIMENSIONAL AROMATICITY; TETRAHYDROBORATE
ANIONS; LIBH4; CONDUCTION; REORIENTATIONS; NA2B12H12; EMISSION; PHASE;
LI
AB Our investigation of the chemical and physical properties of the alkali-metal dodecahydro-closo-dodecaborate, Li2B12H12, determined that it is a bi-functional material that can be used as a solid state electrolyte in lithium ion batteries and as a luminescent down conversion dye in scalable transparent displays. A series of electrochemical measurements of morphologically altered samples, via mechanical milling, was conducted. The measurements indicated that mechanical alternations of the Li2B12H12 morphology makes it an excellent lithium ion conductor in the solid state with exceptional ionic conductivity at room temperature (0.31 mS cm(-1)) and is compatible with a metallic lithium electrode up to 6.0 V. In addition, all solid state half and full electrochemical cells were assembled and successfully cycled using Li2B12H12 as a solid state electrolyte at temperatures as low as 30 degrees C with good capacity retention. The photophysical properties of Li2B12H12 were also investigated. Li2B12H12 has an emission maximum of similar to 460 nm in a variety of solvents with Stokes' shifts up to 175 nm observed. Li2B12H12 was incorporated in a polyvinyl alcohol (PVA) thin film to demonstrate its application as a luminescent down-conversion dye in a transparent head-up display when excited by a UV projection source.
C1 [Teprovich, Joseph A., Jr.; Colon-Mercado, Hector; Washington, Aaron L., II; Ward, Patrick A.; Missimer, David M.; Hartman, Hope; Velten, Josef; Christian, Jonathan H.; Zidan, Ragaiy] Savannah River Natl Lab, Aiken, SC 29803 USA.
[Greenway, Scott] Greenway Energy LLC, Aiken, SC 29808 USA.
RP Zidan, R (reprint author), Savannah River Natl Lab, Aiken, SC 29803 USA.
EM joseph.teprovich@srs.gov; ragaiy.zidan@srnl.doe.gov
OI Christian, Jonathan/0000-0003-1967-4841
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Science and Engineering Division
FX Work at SRNL was supported by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences, Materials Science and Engineering
Division.
NR 41
TC 8
Z9 8
U1 5
U2 23
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 2015
VL 3
IS 45
BP 22853
EP 22859
DI 10.1039/c5ta06549f
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CW5BW
UT WOS:000365011400039
ER
PT J
AU Chen, Y
Rangasamy, E
dela Cruz, CR
Liang, CD
An, K
AF Chen, Yan
Rangasamy, Ezhiylmurugan
dela Cruz, Clarina R.
Liang, Chengdu
An, Ke
TI A study of suppressed formation of low-conductivity phases in doped
Li7La3Zr2O12 garnets by in situ neutron diffraction
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID LITHIUM ION CONDUCTIVITY; SOLID-ELECTROLYTE; CUBIC LI7LA3ZR2O12;
STRUCTURAL EVOLUTION; TRANSPORT PROPERTIES; BATTERY APPLICATIONS;
LA2ZR2O7 PYROCHLORE; METAL ANODE; CONDUCTORS; AL
AB Doped Li7La3Zr2O12 garnets, oxide-based solids with good Li+ conductivity and compatibility, show great potential as leading electrolyte material candidates for all-solid-state lithium ion batteries. However, the conductive bulk usually suffers from the presence of secondary phases and the transition towards a low-conductivity tetragonal phase during synthesis. Dopants are designed to stabilize the high-conductive cubic phase and suppress the formation of the low-conductivity phases. In situ neutron diffraction enables a direct observation of the doping effects by monitoring the phase evolutions during garnet synthesis. It reveals the reaction mechanism involving the temporary presence of intermediate phases. The off-stoichiometry due to the liquid Li2CO3 evaporation leads to the residual of the low-conductivity intermediate phase in the as-synthesized bulk. Appropriate doping of an active element may alter the component of the intermediate phases and promote the completion of the reaction. While the dopants aid to stabilize most of the cubic phase, a small amount of tetragonal phase tends to form under a diffusion process. The in situ observations provide the guideline of process optimization to suppress the formation of unwanted low-conductivity phases.
C1 [Chen, Yan; An, Ke] Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA.
[Rangasamy, Ezhiylmurugan; Liang, Chengdu] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[dela Cruz, Clarina R.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
RP An, K (reprint author), Oak Ridge Natl Lab, Chem & Engn Mat Div, Oak Ridge, TN 37831 USA.
EM kean@ornl.gov
RI An, Ke/G-5226-2011; dela Cruz, Clarina/C-2747-2013; Chen,
Yan/H-4913-2014
OI An, Ke/0000-0002-6093-429X; dela Cruz, Clarina/0000-0003-4233-2145;
Chen, Yan/0000-0001-6095-1754
FU U.S. Department of Energy (DOE), Office of Basic Energy Sciences,
Division of Materials Sciences and Engineering; Scientific User
Facilities Division, Office of Basic Energy Sciences, U.S. Department of
Energy
FX This work was supported by the U.S. Department of Energy (DOE), Office
of Basic Energy Sciences, Division of Materials Sciences and
Engineering. Neutron scattering was carried out at the Spallation
Neutron Source (SNS) and High Flux Isotope Reactor (HFIR), DOE user
facilities at Oak Ridge National Laboratory, which are sponsored by the
Scientific User Facilities Division, Office of Basic Energy Sciences,
U.S. Department of Energy. The authors thank R. A. Mills, M. J. Frost
and H. D. Skorpenske from SNS and K. Andrews from HFIR for their
technical support for the neutron experiments. The authors also thank
Mrs Gumin Zhu for technical support.
NR 57
TC 5
Z9 5
U1 7
U2 32
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 2015
VL 3
IS 45
BP 22868
EP 22876
DI 10.1039/c5ta04902d
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CW5BW
UT WOS:000365011400041
ER
PT J
AU Yue, YF
Li, YC
Bi, ZH
Veith, GM
Bridges, CA
Guo, BK
Chen, JH
Mullins, DR
Surwade, SP
Mahurin, SM
Liu, HJ
Paranthaman, MP
Dai, S
AF Yue, Yanfeng
Li, Yunchao
Bi, Zhonghe
Veith, Gabriel M.
Bridges, Craig A.
Guo, Bingkun
Chen, Jihua
Mullins, David R.
Surwade, Sumedh P.
Mahurin, Shannon M.
Liu, Hongjun
Paranthaman, M. Parans
Dai, Sheng
TI A POM-organic framework anode for Li-ion battery
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID HIGH-CAPACITY ANODES; ELECTROCHEMICAL PERFORMANCE; LITHIUM STORAGE; NI;
NANOPARTICLES; SPECTROSCOPY; ELECTRODES; CHALLENGES; CATALYSTS; NETWORK
AB Rechargeable Li-ion batteries (LIBs) are currently the dominant power source for portable electronic devices and electric vehicles, and for small-scale stationary energy storage. However, one bottleneck of the anode materials for LIBs is the poor cycling performance caused by the fact that the anodes cannot maintain their integrity over several charge-discharge cycles. In this work, we demonstrate an approach to improving the cycling performance of lithium-ion battery anodes by constructing an extended 3D network of flexible redox active polyoxometalate (POM) clusters with redox active organic linkers, herein described as POMOF. This architecture enables the accommodation of large volume changes during cycling at relatively high current rates. For example, the POMOF anode exhibits a high reversible capacity of 540 mA h g(-1) after 360 cycles at a current rate of 0.25C and a long cycle life at a current rate of 1.25C (>500 cycles).
C1 [Yue, Yanfeng; Li, Yunchao; Bi, Zhonghe; Bridges, Craig A.; Guo, Bingkun; Mullins, David R.; Surwade, Sumedh P.; Mahurin, Shannon M.; Liu, Hongjun; Paranthaman, M. Parans; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Yue, Yanfeng] Sul Ross State Univ, Dept Biol Geol & Phys Sci, Alpine, TX 79832 USA.
[Li, Yunchao; Paranthaman, M. Parans] Univ Tennessee, Bredesen Ctr Interdisciplinary Res & Grad Educ, Knoxville, TN 37996 USA.
[Veith, Gabriel M.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Chen, Jihua] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Yue, YF (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM yanfeng.yue@sulross.edu; dais@ornl.gov
RI Guo, Bingkun/J-5774-2014; Chen, Jihua/F-1417-2011; Dai,
Sheng/K-8411-2015;
OI Chen, Jihua/0000-0001-6879-5936; Dai, Sheng/0000-0002-8046-3931;
Paranthaman, Mariappan/0000-0003-3009-8531; Li,
Yunchao/0000-0001-5460-5855
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Science and Engineering Division
FX The research was sponsored by the by the U.S. Department of Energy,
Office of Science, Basic Energy Sciences, Materials Science and
Engineering Division. TEM (J.C.) experiments were conducted at the
Center for Nanophase Materials Sciences, which is a DOE Office of
Science User Facility.
NR 62
TC 0
Z9 0
U1 17
U2 67
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 2015
VL 3
IS 45
BP 22989
EP 22995
DI 10.1039/c5ta06785e
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CW5BW
UT WOS:000365011400055
ER
PT S
AU Tassin, P
Koschny, T
Soukoulis, CM
AF Tassin, Philippe
Koschny, Thomas
Soukoulis, Costas M.
BE Shadrivov, IV
Lapine, M
Kivshar, YS
TI Field Enhancement with Classical Electromagnetically Induced
Transparency
SO NONLINEAR, TUNABLE AND ACTIVE METAMATERIALS
SE Springer Series in Materials Science
LA English
DT Article; Book Chapter
ID INDUCED ABSORPTION; ANALOG; METAMATERIALS
AB A key challenge in the design of tunable and nonlinear metamaterials is creating large local electromagnetic fields to enhance the nonlinear interaction. An attractive way to achieve local field enhancement is the use of metamaterials with dark resonators, i.e., with meta-atoms that do not directly couple to the external field. Such metamaterials exhibit a scattering response that is similar to what is observed for electromagnetically induced transparency (EIT): they combine large group delay with low absorption at the same frequency. Classical EIT metamaterials are interesting for nonlinear metamaterials because of the large field enhancement due to the lack of radiation loss in the dark element and for tunable metamaterials because of the high sensitivity of the resonance to the environment or a control signal. We discuss the design and modeling of EIT metamaterials and some early work on their applications to media with nonlinear/tunable response.
C1 [Tassin, Philippe] Chalmers Univ, Dept Appl Phys, SE-41296 Gothenburg, Sweden.
[Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA.
[Koschny, Thomas; Soukoulis, Costas M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
RP Tassin, P (reprint author), Chalmers Univ, Dept Appl Phys, SE-41296 Gothenburg, Sweden.
NR 30
TC 1
Z9 1
U1 0
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0933-033X
BN 978-3-319-08386-5; 978-3-319-08385-8
J9 SPRINGER SER MATER S
PY 2015
VL 200
BP 303
EP 319
DI 10.1007/978-3-319-08386-5_15
D2 10.1007/978-3-319-08386-5
PG 17
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA BD7ID
UT WOS:000363121800017
ER
PT J
AU Varley, JB
Wang, Y
Chan, K
Studt, F
Norskov, JK
AF Varley, J. B.
Wang, Y.
Chan, K.
Studt, F.
Norskov, J. K.
TI Mechanistic insights into nitrogen fixation by nitrogenase enzymes
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID DENSITY-FUNCTIONAL THEORY; IRON-MOLYBDENUM COFACTOR; HABER-BOSCH
PROCESS; FEMO-COFACTOR; AMMONIA-SYNTHESIS; REDUCTION; CARBON; EVOLUTION;
PRESSURE; HYDROGEN
AB Biological nitrogen fixation by nitrogenase enzymes is a process that activates dinitrogen (N-2) one of the most inert molecules in nature, within the confines of a living organism and at ambient conditions. Despite decades of study, there are still no complete explanations as to how this is possible. Here we describe a model of N-2 reduction using the Mo-containing nitrogenase (FeMoco) that can explain the reactivity of the active site via a series of electrochemical steps that reversibly unseal a highly reactive Fe edge site. Our model can explain the 8 proton-electron transfers involved in biological ammonia synthesis within the kinetic scheme of Lowe and Thorneley, the obligatory formation of one H-2 per N-2 reduced, and the behavior of known inhibitors.
C1 [Varley, J. B.] Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA.
[Varley, J. B.; Wang, Y.; Chan, K.; Studt, F.; Norskov, J. K.] Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA.
[Varley, J. B.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
[Studt, F.; Norskov, J. K.] SLAC Natl Accelerator Lab, SUNCAT Ctr Interface Sci & Catalysis, Photon Sci, Menlo Pk, CA 94025 USA.
RP Varley, JB (reprint author), Stanford Univ, Dept Chem Engn, SUNCAT Ctr Interface Sci & Catalysis, Stanford, CA 94305 USA.
EM varley2@llnl.gov; norskov@stanford.edu
RI Norskov, Jens/D-2539-2017; Studt, Felix/C-7874-2017
OI Norskov, Jens/0000-0002-4427-7728;
FU U.S. Department of Energy at Lawrence Livermore National Laboratory
[DE-AC52-07NA27344]; U.S. Department of Energy at SLAC National
Accelerator Laboratory under the SUNCAT DOE program; Global Climate and
Energy Project of Stanford University; Knut and Alice Wallenberg
Foundation of Sweden
FX Discussions with H. Hansen, K. Hodgson, J. Montoya, A. Peterson, L.
Grabow, T. Weng, and B. Hedman are gratefully acknowledged. This work
was performed in part under the auspices of the U.S. Department of
Energy at Lawrence Livermore National Laboratory under Contract
DE-AC52-07NA27344 and at SLAC National Accelerator Laboratory under the
SUNCAT DOE program. We also acknowledge financial support from the
Global Climate and Energy Project of Stanford University. Ying Wang
thanks for the support from Knut and Alice Wallenberg Foundation of
Sweden.
NR 40
TC 11
Z9 11
U1 8
U2 81
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 2015
VL 17
IS 44
BP 29541
EP 29547
DI 10.1039/c5cp04034e
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CV9WW
UT WOS:000364639700013
PM 26366854
ER
PT J
AU Segad, M
Akesson, T
Cabane, B
Jonsson, B
AF Segad, M.
Akesson, T.
Cabane, B.
Jonsson, Bo
TI Nature of flocculation and tactoid formation in montmorillonite: the
role of pH
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID X-RAY-SCATTERING; EXCHANGED BENTONITES; SWELLING PROPERTIES;
CATALYTIC-ACTIVITY; SYSTEMS; FORCES; ALUMINUM; MICROSTRUCTURE;
ADSORPTION; STABILITY
AB The dissolution and swelling properties of montmorillonite at different pH have been studied, using small angle X-ray scattering (SAXS), imaging and osmotic stress methods combined with Monte Carlo simulations. The acidity of montmorillonite dispersions has been varied as well as the counterions to the net negatively charged platelets. At low pH, Na montmorillonite dissolves and among other species Al3+ is released, hydrated, polymerized and then it replaces the counterions in the clay. This dramatically changes the microstructure of Na montmorillonite, which instead of having fully exfoliated platelets, turns into a structure of aggregated platelets, so-called tactoids. Montmorillonite dispersion still has a significant extra-lamellar swelling among the tactoids due to the presence of very small nanoplatelets.
C1 [Segad, M.] Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
[Akesson, T.; Jonsson, Bo] Lund Univ, Ctr Chem, Theoret Chem, S-22100 Lund, Sweden.
[Cabane, B.] ESPCI, F-75231 Paris 5, France.
RP Segad, M (reprint author), Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
EM MSegadMeehdi@lbl.gov
FU Swedish Research Council; Swedish Nuclear Fuel and Waste Management
Company (SKB); Royal Physiographic Society of Lund (KFS)
FX This study was financed by the Swedish Research Council through the
Linnaeus grant Organizing Molecular Matter and partly funded by the
Swedish Nuclear Fuel and Waste Management Company (SKB). M. Segad
gratefully acknowledges the Royal Physiographic Society of Lund (KFS)
for a number of grants including the Birgit and Hellmuth Hertz'. M.
Segad also wants to express his appreciation to Z. Kaleh for joining the
beamtime at MAX IV Laboratory in Lund, Sweden. Kelly Marino and Leslie
Krauss are thanked for assistance with the hyperspectral imaging. Bo
Jonsson wants to express his appreciation for the interesting
discussions with the personnel at ClayTech, Lund. This work is dedicated
to Torbjorn Akesson who passed away.
NR 44
TC 1
Z9 1
U1 7
U2 17
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 2015
VL 17
IS 44
BP 29608
EP 29615
DI 10.1039/c5cp04007h
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CV9WW
UT WOS:000364639700020
PM 26477672
ER
PT J
AU Lartey, M
Meyer-Ilse, J
Watkins, D
Roth, EA
Bowser, S
Kusuma, VA
Damodaran, K
Zhou, X
Haranczyk, M
Albenze, E
Luebke, DR
Hopkinson, D
Kortright, JB
Nulwala, HB
AF Lartey, M.
Meyer-Ilse, J.
Watkins, D.
Roth, E. A.
Bowser, S.
Kusuma, V. A.
Damodaran, K.
Zhou, X.
Haranczyk, M.
Albenze, E.
Luebke, D. R.
Hopkinson, D.
Kortright, J. B.
Nulwala, H. B.
TI Branched isomeric 1,2,3-triazolium-based ionic liquids: new insight into
structure-property relationships
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID RAY ABSORPTION-SPECTROSCOPY; PHYSICOCHEMICAL PROPERTIES;
CRYSTAL-STRUCTURES; AB-INITIO; SALTS; SOLVENTS;
1-ETHYL-3-METHYLIMIDAZOLIUM; POLYETHYLENE; EVOLUTION; VISCOSITY
AB A series of four isomeric 1,2,3-triazolium-based ionic liquids (ILs) with vary degree of branching were synthesized and characterized to investigate the effect of ion branching on thermal and physical properties of the resulting IL. It was found that increased branching led to a higher ionicity and higher viscosity. The thermal properties were also altered significantly and spectral changes in the near edge X-ray absorption fine structure (NEXAFS) spectra show that branching affects intermolecular interaction. While the ionicity and viscosity varying linearly with branching, the MDSC and NEXAFS measurements show that the cation shape has a stronger influence on the melting temperature and absorptive properties than the number of branched alkyl substituents.
C1 [Lartey, M.; Watkins, D.; Roth, E. A.; Kusuma, V. A.; Zhou, X.; Albenze, E.; Luebke, D. R.; Hopkinson, D.; Nulwala, H. B.] Natl Energy Technol Lab, Pittsburgh, PA USA.
[Meyer-Ilse, J.; Kortright, J. B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Bowser, S.; Damodaran, K.] Univ Pittsburgh, Dept Chem, Chevron Sci Ctr, Pittsburgh, PA 15260 USA.
[Zhou, X.; Nulwala, H. B.] Liquid Ion Solut LLC, Pittsburgh, PA 15205 USA.
[Haranczyk, M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
[Nulwala, H. B.] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA.
RP Kortright, JB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM JBKortright@lbl.gov; hnulwala@andrew.cmu.edu
OI Nulwala, Hunaid/0000-0001-7481-3723
FU U.S. Department of Energy's National Energy Technology Laboratory's
on-going research on CO2 capture [DE-FE0004000]; Office of
Fossil Energy of the US DOE under FWP MSAABS Taking Fundamentally New
Materials for CO2 Capture Towards Applications: A Synergistic Effort;
Office of Science of the US DOE [DE-AC02-05CH11231]
FX This technical effort was also performed in support of the U.S.
Department of Energy's National Energy Technology Laboratory's on-going
research on CO2 capture under the contract DE-FE0004000. JMI
and JBK were supported by the Office of Fossil Energy of the US DOE
under FWP MSAABS Taking Fundamentally New Materials for CO2 Capture
Towards Applications: A Synergistic Effort. NEXAFS measurements were
made at the Advance Light Source at LBNL, which is supported by the
Director, Office of Science of the US DOE under contract no.
DE-AC02-05CH11231.
NR 60
TC 5
Z9 5
U1 3
U2 15
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 2015
VL 17
IS 44
BP 29834
EP 29843
DI 10.1039/c5cp04756k
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CV9WW
UT WOS:000364639700044
PM 26486091
ER
PT J
AU Yan, LK
Elenewski, JE
Jiang, W
Chen, HN
AF Yan, Likai
Elenewski, Justin E.
Jiang, Wei
Chen, Hanning
TI Computational modeling of self-trapped electrons in rutile TiO2
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID DENSITY-FUNCTIONAL APPROXIMATIONS; RANDOM-PHASE-APPROXIMATION; POLARON
MOTION; RESPONSE PROPERTIES; ANATASE TIO2; SYSTEMS; SPECTROSCOPY;
MOLECULES; TRANSPORT; SURFACES
AB In conjunction with the constrained density functional theory, a valence-bond representation has been employed to model the migration of anionic polaron in bulk rutile TiO2. It was found that the charge delocalization of a self-trapped electron proceeded predominately along the c crystal axis of rutile, thus exhibiting pronounced directional heterogeneity of polaron migration. As a result, the extrapolated polaron activation energies are 0.026 eV and 0.195 eV along the [001] and [111] lattice vectors, respectively. According to the Holstein theory, the difference on the activation energy makes the polaron drift over 100 times faster along the c crystal axis than on the ab crystal plane at room temperature. The notable anisotropy of the anionic polaron was also reflected through the electron paramagnetic resonance (EPR) g-matrix, whose principal component along [001] is substantially smaller than that along [110] or [1% 10]. Finally, the extent of polaron charge was probed by our calculated isotropic hyperfine coupling constants on two groups of crystallographically inequivalent O-17 atoms, which manifest distinct strengths of spin-orbit interaction with the unpaired electron.
C1 [Yan, Likai] NE Normal Univ, Dept Chem, Changchun 130024, Peoples R China.
[Yan, Likai; Elenewski, Justin E.; Chen, Hanning] George Washington Univ, Dept Chem, Washington, DC 20052 USA.
[Jiang, Wei] Argonne Natl Lab, Argonne Leadership Comp Facil, Argonne, IL 60439 USA.
RP Chen, HN (reprint author), George Washington Univ, Dept Chem, 800 22nd St NW, Washington, DC 20052 USA.
EM chenhanning@gwu.edu
RI Chen, Hanning/G-9487-2014
FU Columbian College Facilitating Fund of the George Washington University;
Argonne Leadership Computing Facility (ALCF) at Argonne National
Laboratory under Department of Energy [DE-AC02-06CH11357]; Extreme
Science and Engineering Discovery Environment (XSEDE) at Texas Advanced
Computing Center under National Science Foundation [TG-CHE130008]
FX The research was supported by a start-up grant and the Columbian College
Facilitating Fund of the George Washington University. Computational
resources utilized in this research were provided by the Argonne
Leadership Computing Facility (ALCF) at Argonne National Laboratory
under Department of Energy contract DE-AC02-06CH11357 and by the Extreme
Science and Engineering Discovery Environment (XSEDE) at Texas Advanced
Computing Center under National Science Foundation contract
TG-CHE130008.
NR 69
TC 1
Z9 1
U1 5
U2 25
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 2015
VL 17
IS 44
BP 29949
EP 29957
DI 10.1039/c5cp05271h
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CV9WW
UT WOS:000364639700056
PM 26490001
ER
PT J
AU Zhou, J
AF Zhou, Jia
TI Structures and electronic properties of GaSe and GaS nanoribbons
SO RSC ADVANCES
LA English
DT Article
ID INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE
METHOD; CADMIUM CHALCOGENIDES; MAGNETIC-PROPERTIES; LAYERED MATERIALS;
BASIS-SET; GRAPHENE; SHEETS; SEMICONDUCTORS
AB Two-dimensional (2D) semiconductor gallium monochalcogenides GaX (X = S, Se) hold great promise for future electronics and optics. In this paper, geometrical structures and electronic properties of quasi-1D pristine gallium monochalcogenide GaX (X = S, Se) nanoribbons (NRs) have been studied by means of first-principles calculations, aiming to address the edge effects of 2D GaX (X = S, Se) nanoflakes. The armchair NRs are nonmagnetic semiconductors, in which the edge distortion is observed. In the zigzag GaX NRs, they present metallic behavior for both spin-up and spin-down channels with great magnetism, except for 1-Z-NR GaSe and GaS. The spin polarization in the zigzag GaX (X = S, Se) NRs mainly originates from the unpaired electrons on the edge Ga atoms. Our present work may well complement the current studies on the layered gallium monochalcogenides GaX (X = S, Se), and other quasi-1D NRs (e.g. graphene, ZnO, and MoS2).
C1 [Zhou, Jia] Harbin Inst Technol, Dept Chem, Harbin 150001, Peoples R China.
[Zhou, Jia] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Zhou, J (reprint author), Harbin Inst Technol, Dept Chem, Harbin 150001, Peoples R China.
EM jiazhou@hit.edu.cn
FU Fundamental Research Funds for the Central Universities of China
[AUGA5710013115]; Office of Science of the U.S. Department of Energy
[DE-AC05-00OR22750, DE-AC02-05CH11231]; Center for Nanophase Materials
Sciences - ORNL by the Scientific User Facilities Division, U.S.
Department of Energy
FX This research is supported by the Fundamental Research Funds for the
Central Universities of China (Grant No. AUGA5710013115). This work used
computational resources of the Oak Ridge Leadership Computing Facility
at Oak Ridge National laboratory and of the National Energy Research
Scientific Computing Center, which are supported by the Office of
Science of the U.S. Department of Energy under Contract No.
DE-AC05-00OR22750 and DE-AC02-05CH11231, respectively. We also
acknowledge the support from the Center for Nanophase Materials
Sciences, which is sponsored at ORNL by the Scientific User Facilities
Division, U.S. Department of Energy.
NR 36
TC 3
Z9 3
U1 12
U2 34
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 2015
VL 5
IS 115
BP 94679
EP 94684
DI 10.1039/c5ra14646a
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CW3QK
UT WOS:000364906600021
ER
PT B
AU Bennun, SV
Heffner, KM
Blake, E
Chung, A
Betenbaugh, MJ
AF Bennun, Sandra V.
Heffner, Kelley M.
Blake, Emily
Chung, Andrew
Betenbaugh, Michael J.
BE Hauser, H
Wagner, R
TI Control of Biotheraputics Glycosylation
SO ANIMAL CELL BIOTECHNOLOGY: IN BIOLOGICS PRODUCTION
LA English
DT Article; Book Chapter
ID HAMSTER OVARY CELLS; HUMAN INTERFERON-GAMMA; O-LINKED GLYCOSYLATION;
RECOMBINANT-HUMAN-ERYTHROPOIETIN; DEPENDENT CELLULAR CYTOTOXICITY;
GDP-MANNOSE 4,6-DEHYDRATASE; SIALIC-ACID CONTENT; CHO-CELLS;
N-GLYCOSYLATION; ENHANCED SIALYLATION
C1 [Bennun, Sandra V.] Sandia Natl Labs, Nanobiol Dept, Albuquerque, NM 87185 USA.
[Heffner, Kelley M.; Blake, Emily; Chung, Andrew; Betenbaugh, Michael J.] Johns Hopkins Univ, Dept Chem & Biomol Engn, Baltimore, MD 21218 USA.
RP Bennun, SV (reprint author), Sandia Natl Labs, Nanobiol Dept, 1515 Eubank SE, Albuquerque, NM 87185 USA.
EM svbennun@gmail.com; kheff24@gmail.com; eblake5@jhu.edu;
u921704@gmail.com; beten@jhu.edu
NR 87
TC 1
Z9 1
U1 2
U2 2
PU WALTER DE GRUYTER GMBH
PI BERLIN
PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY
BN 978-3-11-027896-5; 978-3-11-027886-6
PY 2015
BP 247
EP 279
PG 33
WC Biochemistry & Molecular Biology; Cell & Tissue Engineering;
Biotechnology & Applied Microbiology; Pharmacology & Pharmacy
SC Biochemistry & Molecular Biology; Cell Biology; Biotechnology & Applied
Microbiology; Pharmacology & Pharmacy
GA BD9ES
UT WOS:000364538700013
ER
PT J
AU Hu, WW
Campuzano-Jost, P
Palm, BB
Day, DA
Ortega, AM
Hayes, PL
Krechmer, JE
Chen, Q
Kuwata, M
Liu, YJ
de Sa, SS
McKinney, K
Martin, ST
Hu, M
Budisulistiorini, SH
Riva, M
Surratt, JD
St Clair, JM
Isaacman-Van Wertz, G
Yee, LD
Goldstein, AH
Carbone, S
Brito, J
Artaxo, P
de Gouw, JA
Koss, A
Wisthaler, A
Mikoviny, T
Karl, T
Kaser, L
Jud, W
Hansel, A
Docherty, KS
Alexander, ML
Robinson, NH
Coe, H
Allan, JD
Canagaratna, MR
Paulot, F
Jimenez, JL
AF Hu, W. W.
Campuzano-Jost, P.
Palm, B. B.
Day, D. A.
Ortega, A. M.
Hayes, P. L.
Krechmer, J. E.
Chen, Q.
Kuwata, M.
Liu, Y. J.
de Sa, S. S.
McKinney, K.
Martin, S. T.
Hu, M.
Budisulistiorini, S. H.
Riva, M.
Surratt, J. D.
St Clair, J. M.
Isaacman-Van Wertz, G.
Yee, L. D.
Goldstein, A. H.
Carbone, S.
Brito, J.
Artaxo, P.
de Gouw, J. A.
Koss, A.
Wisthaler, A.
Mikoviny, T.
Karl, T.
Kaser, L.
Jud, W.
Hansel, A.
Docherty, K. S.
Alexander, M. L.
Robinson, N. H.
Coe, H.
Allan, J. D.
Canagaratna, M. R.
Paulot, F.
Jimenez, J. L.
TI Characterization of a real-time tracer for isoprene epoxydiols-derived
secondary organic aerosol (IEPOX-SOA) from aerosol mass spectrometer
measurements
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID FINE-PARTICLE COMPOSITION; CATALYZED REACTIVE UPTAKE; BIOMASS-BURNING
SMOKE; HIGH-RESOLUTION; SOURCE APPORTIONMENT; CHEMICAL-CHARACTERIZATION;
ANTHROPOGENIC EMISSIONS; PHOTOOXIDATION PRODUCTS; SUBMICRON PARTICLES;
PARTICULATE MATTER
AB Substantial amounts of secondary organic aerosol (SOA) can be formed from isoprene epoxydiols (IEPOX), which are oxidation products of isoprene mainly under low-NO conditions. Total IEPOX-SOA, which may include SOA formed from other parallel isoprene oxidation pathways, was quantified by applying positive matrix factorization (PMF) to aerosol mass spectrometer (AMS) measurements. The IEPOX-SOA fractions of organic aerosol (OA) in multiple field studies across several continents are summarized here and show consistent patterns with the concentration of gas-phase IEPOX simulated by the GEOS-Chem chemical transport model. During the Southern Oxidant and Aerosol Study (SOAS), 78% of PMF-resolved IEPOX-SOA is accounted by the measured IEPOX-SOA molecular tracers (2-methyltetrols, C5-Triols, and IEPOX-derived organosulfate and its dimers), making it the highest level of molecular identification of an ambient SOA component to our knowledge. An enhanced signal at C5H6O+ (m/z 82) is found in PMF-resolved IEPOX-SOA spectra. To investigate the suitability of this ion as a tracer for IEPOX-SOA, we examine fC(5)H(6)O (fC(5)H(6)O = C5H6O+ / OA) across multiple field, chamber, and source data sets. A background of similar to 1.7 +/- 0.1 parts per thousand (parts per thousand = parts per thousand) is observed in studies strongly influenced by urban, biomass-burning, and other anthropogenic primary organic aerosol (POA). Higher background values of 3.1 +/- 0.6 parts per thousand are found in studies strongly influenced by monoterpene emissions. The average laboratory monoterpene SOA value (5.5 +/- 2.0 parts per thousand) is 4 times lower than the average for IEPOX-SOA (22 +/- 7 parts per thousand), which leaves some room to separate both contributions to OA. Locations strongly influenced by isoprene emissions under low-NO levels had higher fC(5)H(6)O (similar to 6.5 +/- 2.2 parts per thousand on average) than other sites, consistent with the expected IEPOX- SOA formation in those studies. fC(5)H(6)O in IEPOX- SOA is always elevated (12-40 parts per thousand) but varies substantially between locations, which is shown to reflect large variations in its detailed molecular composition. The low fC(5)H(6)O (< 3 parts per thousand) reported in non-IEPOX-derived isoprene-SOA from chamber studies indicates that this tracer ion is specifically enhanced from IEPOX- SOA, and is not a tracer for all SOA from isoprene. We introduce a graphical diagnostic to study the presence and aging of IEPOX- SOA as a triangle plot of f(CO2) vs. fC(5)H(6)O. Finally, we develop a simplified method to estimate ambient IEPOX- SOA mass concentrations, which is shown to perform well compared to the full PMF method. The uncertainty of the tracer method is up to a factor of similar to 2, if the fC(5)H(6)O of the local IEPOX- SOA is not available. When only unit mass-resolution data are available, as with the aerosol chemical speciation monitor (ACSM), all methods may perform less well because of increased interferences from other ions at m/z 82. This study clarifies the strengths and limitations of the different AMS methods for detection of IEPOX- SOA and will enable improved characterization of this OA component.
C1 [Hu, W. W.; Campuzano-Jost, P.; Palm, B. B.; Day, D. A.; Ortega, A. M.; Hayes, P. L.; Krechmer, J. E.; de Gouw, J. A.; Jimenez, J. L.] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA.
[Hu, W. W.; Campuzano-Jost, P.; Palm, B. B.; Day, D. A.; Hayes, P. L.; Krechmer, J. E.; de Gouw, J. A.; Koss, A.; Jimenez, J. L.] Univ Colorado, Dept Chem & Biochem, Boulder, CO 80309 USA.
[Ortega, A. M.] Univ Colorado, Dept Atmospher & Ocean Sci, Boulder, CO USA.
[Chen, Q.; Kuwata, M.; Liu, Y. J.; de Sa, S. S.; McKinney, K.; Martin, S. T.] Harvard Univ, Sch Engn & Appl Sci, Cambridge, MA 02138 USA.
[Chen, Q.; Hu, M.] Peking Univ, Coll Environm Sci & Engn, State Key Joint Lab Environm Simulat & Pollut Con, Beijing 100871, Peoples R China.
[Kuwata, M.] Nanyang Technol Univ, Earth Observ Singapore, Singapore 639798, Singapore.
[Budisulistiorini, S. H.; Riva, M.; Surratt, J. D.] Univ N Carolina, Dept Environm Sci & Engn, Gillings Sch Global Publ Hlth, Chapel Hill, NC USA.
[St Clair, J. M.] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA.
[Isaacman-Van Wertz, G.; Yee, L. D.; Goldstein, A. H.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA.
[Goldstein, A. H.] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA.
[Carbone, S.; Brito, J.; Artaxo, P.] Univ Sao Paulo, Dept Appl Phys, Sao Paulo, Brazil.
[de Gouw, J. A.; Koss, A.] NOAA, Earth Syst Res Lab, Boulder, CO USA.
[Wisthaler, A.; Mikoviny, T.] Univ Oslo, Dept Chem, Oslo, Norway.
[Wisthaler, A.; Kaser, L.; Jud, W.; Hansel, A.] Univ Innsbruck, Inst Ion Phys & Appl Phys, A-6020 Innsbruck, Austria.
[Karl, T.] Univ Innsbruck, Inst Atmospher & Cryospher Sci, A-6020 Innsbruck, Austria.
[Kaser, L.] Natl Ctr Atmospher Res, ACD, Boulder, CO 80307 USA.
[Docherty, K. S.] Alion Sci & Technol, Res Triangle Pk, NC USA.
[Alexander, M. L.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
[Robinson, N. H.; Coe, H.; Allan, J. D.] Univ Manchester, Sch Earth Atmospher & Environm Sci, Manchester, Lancs, England.
[Allan, J. D.] Univ Manchester, Natl Ctr Atmospher Sci, Manchester, Lancs, England.
[Canagaratna, M. R.] Aerodyne Res Inc, Billerica, MA USA.
[Paulot, F.] NOAA, Geophys Fluid Dynam Lab, Princeton, NJ USA.
[Paulot, F.] Princeton Univ, Program Atmospher & Ocean Sci, Princeton, NJ 08544 USA.
RP Jimenez, JL (reprint author), Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA.
EM jose.jimenez@colorado.edu
RI Allan, James/B-1160-2010; de Gouw, Joost/A-9675-2008; Kuwata,
Mikinori/N-1585-2013; Koss, Abigail/B-5421-2015; Jimenez,
Jose/A-5294-2008; Brito, Joel/B-6181-2013; Hansel, Armin/F-3915-2010;
Artaxo, Paulo/E-8874-2010; Martin, Scot/G-1094-2015; Surratt,
Jason/D-3611-2009; Hu, Weiwei/C-7892-2014; Krechmer, Jordan/C-9153-2016;
Karl, Thomas/D-1891-2009; Chem, GEOS/C-5595-2014; Riva,
Matthieu/R-6852-2016; Manager, CSD Publications/B-2789-2015;
OI Allan, James/0000-0001-6492-4876; de Gouw, Joost/0000-0002-0385-1826;
Kuwata, Mikinori/0000-0002-2834-859X; Jimenez, Jose/0000-0001-6203-1847;
Brito, Joel/0000-0002-4420-9442; Hansel, Armin/0000-0002-1062-2394;
Artaxo, Paulo/0000-0001-7754-3036; Martin, Scot/0000-0002-8996-7554;
Surratt, Jason/0000-0002-6833-1450; Krechmer,
Jordan/0000-0003-3642-0659; Karl, Thomas/0000-0003-2869-9426; Riva,
Matthieu/0000-0003-0054-4131; Coe, Hugh/0000-0002-3264-1713; Liu,
Yingjun/0000-0001-6659-3660
FU NSF [AGS-1243354, AGS-1360834, AGS-1250569]; NASA [NNX12AC03G,
NNX12AC06G]; DOE (BER/ASR) [DE-SC0011105]; NOAA [NA13OAR4310063]; EPA
STAR [FP-91761701-0, FP-91770901-0]; CIRES; DOE SCGF (ORAU/ORISE)
fellowship; Austrian Federal Ministry for Transport, Innovation and
Technology (BMVIT) through Austrian Space Applications Programme (ASAP)
of Austrian Research Promotion Agency (FFG); Visiting Scientist Program
at National Institute of Aerospace (NIA); NSF Fellowship [DGE-1106400];
FAPESP [2013/05014-0, 2014/05238-8]; CNPq [457843/2013-6,
307160/2014-9]; US Environmental Protection Agency (EPA) [835404];
Electric Power Research Institute (EPRI); UK Natural Environment
Research Council through OP3; SAMBBA projects [NE/D002117/1,
NE/J010073/1]
FX This study was partially supported by NSF AGS-1243354 and AGS-1360834,
NASA NNX12AC03G, DOE (BER/ASR) DE-SC0011105, and NOAA NA13OAR4310063. B.
Palm and J. Krechmer are grateful for fellowships from EPA STAR
(FP-91761701-0 and FP-91770901-0) and CIRES. A. Ortega is grateful for a
CU-Boulder Chancellor's and DOE SCGF (ORAU/ORISE) fellowship. A.
Wisthaler and T. Mikoviny were supported by the Austrian Federal
Ministry for Transport, Innovation and Technology (BMVIT) through the
Austrian Space Applications Programme (ASAP) of the Austrian Research
Promotion Agency (FFG), and the Visiting Scientist Program at the
National Institute of Aerospace (NIA). G. Isaacman-VanWertz is grateful
for an NSF Fellowship (DGE-1106400). U. C. Berkeley was supported by NSF
AGS-1250569. We acknowledge the logistical support from the LBA Central
Office at INPA (Instituto Nacional de Pesquisas da Amazonia). P. Artaxo
acknowledges support from FAPESP grants 2013/05014-0 and 2014/05238-8
and CNPq support from grants 457843/2013-6 and 307160/2014-9. We
acknowledges this work was funded by the US Environmental Protection
Agency (EPA) through grant number 835404. The contents of this
publication are solely the responsibility of the authors and do not
necessarily represent the official views of the US EPA. Further, the US
EPA does not endorse the purchase of any commercial products or services
mentioned in the publication. The US EPA through its Office of Research
and Development collaborated in the research described here. It has been
subjected to agency review and approved for publication, but may not
necessarily reflect social agency policy. The authors would also like to
thank the Electric Power Research Institute (EPRI) for their support. M.
Riva and J. D. Surratt wish to thank the Camille and Henry Dreyfus
Postdoctoral Fellowship Program in Environmental Chemistry for their
financial support. We thank J. Crounse and P. Wennberg from Caltech for
gas-phase IEPOX data in SOAS-CTR and DC3, under support from NASA
NNX12AC06G. We thank Lu Xu and Nga Lee Ng from Georgia Tech for
providing data from their studies. We acknowledge funding from the UK
Natural Environment Research Council through the OP3 and SAMBBA projects
(grant refs. NE/D002117/1 and NE/J010073/1).
NR 102
TC 32
Z9 32
U1 19
U2 73
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 2015
VL 15
IS 20
BP 11807
EP 11833
DI 10.5194/acp-15-11807-2015
PG 27
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CV5NE
UT WOS:000364316800021
ER
PT J
AU Stavrakou, T
Muller, JF
Bauwens, M
De Smedt, I
Van Roozendael, M
De Maziere, M
Vigouroux, C
Hendrick, F
George, M
Clerbaux, C
Coheur, PF
Guenther, A
AF Stavrakou, T.
Muller, J. -F.
Bauwens, M.
De Smedt, I.
Van Roozendael, M.
De Maziere, M.
Vigouroux, C.
Hendrick, F.
George, M.
Clerbaux, C.
Coheur, P. -F.
Guenther, A.
TI How consistent are top-down hydrocarbon emissions based on formaldehyde
observations from GOME-2 and OMI?
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID OZONE MONITORING INSTRUMENT; MAX-DOAS OBSERVATIONS; VOLATILE
ORGANIC-COMPOUNDS; 2010 RUSSIAN WILDFIRES; TROPICAL RAIN-FOREST; NO2
COLUMN RETRIEVAL; ISOPRENE EMISSIONS; SATELLITE-OBSERVATIONS;
NORTH-AMERICA; BEIJING AREA
AB The vertical columns of formaldehyde (HCHO) retrieved from two satellite instruments, the Global Ozone Monitoring Instrument-2 (GOME-2) on Metop-A and the Ozone Monitoring Instrument (OMI) on Aura, are used to constrain global emissions of HCHO precursors from open fires, vegetation and human activities in the year 2010. To this end, the emissions are varied and optimized using the adjoint model technique in the IMAGESv2 global CTM (chemical transport model) on a monthly basis and at the model resolution. Given the different local overpass times of GOME-2 (09: 30 LT) and OMI (13: 30 LT), the simulated diurnal cycle of HCHO columns is investigated and evaluated against ground-based optical measurements at seven sites in Europe, China and Africa. The modeled diurnal cycle exhibits large variability, reflecting competition between photochemistry and emission variations, with noon or early afternoon maxima at remote locations (oceans) and in regions dominated by anthropogenic emissions, late afternoon or evening maxima over fire scenes, and midday minima in isoprene-rich regions. The agreement between simulated and ground-based columns is generally better in summer (with a clear afternoon maximum at mid-latitude sites) than in winter, and the annually averaged ratio of afternoon to morning columns is slightly higher in the model (1.126) than in the ground-based measurements (1.043).
The anthropogenic VOC (volatile organic compound) sources are found to be weakly constrained by the inversions on the global scale, mainly owing to their generally minor contribution to the HCHO columns, except over strongly polluted regions, like China. The OMI-based inversion yields total flux estimates over China close to the bottom-up inventory (24.6 vs. 25.5 TgVOCyr(-1) in the a priori) with, however, pronounced increases in the northeast of China and reductions in the south. Lower fluxes are estimated based on GOME-2 HCHO columns (20.6 TgVOCyr(-1)), in particular over the northeast, likely reflecting mismatches between the observed and the modeled diurnal cycle in this region.
The resulting biogenic and pyrogenic flux estimates from both optimizations generally show a good degree of consistency. A reduction of the global annual biogenic emissions of isoprene is derived, of 9 and 13% according to GOME-2 and OMI, respectively, compared to the a priori estimate of 363 Tg in 2010. The reduction is largest (up to 25-40 %) in the Southeastern US, in accordance with earlier studies. The GOME-2 and OMI satellite columns suggest a global pyrogenic flux decrease by 36 and 33 %, respectively, compared to the GFEDv3 (Global Fire Emissions Database) inventory. This decrease is especially pronounced over tropical forests, such as in Amazonia, Thailand and Myanmar, and is supported by comparisons with CO observations from IASI (Infrared Atmospheric Sounding Interferometer). In contrast to these flux reductions, the emissions due to harvest waste burning are strongly enhanced over the northeastern China plain in June (by ca. 70% in June according to OMI) as well as over Indochina in March. Sensitivity inversions showed robustness of the inferred estimates, which were found to lie within 7% of the standard inversion results at the global scale.
C1 [Stavrakou, T.; Muller, J. -F.; Bauwens, M.; De Smedt, I.; Van Roozendael, M.; De Maziere, M.; Vigouroux, C.; Hendrick, F.] Belgian Inst Space Aeron, B-1180 Brussels, Belgium.
[George, M.; Clerbaux, C.] Univ Paris 06, F-75252 Paris 05, France.
[George, M.; Clerbaux, C.] Univ Versailles St Quentin, F-75252 Paris 05, France.
[George, M.; Clerbaux, C.] LATMOS IPSL, CNRS INSU, F-75252 Paris 05, France.
[Clerbaux, C.; Coheur, P. -F.] Univ Libre Bruxelles, Serv Chim Quant & Photophys, Spect Atmosphere, B-1050 Brussels, Belgium.
[Guenther, A.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
RP Stavrakou, T (reprint author), Belgian Inst Space Aeron, Ave Circulaire 3, B-1180 Brussels, Belgium.
EM jenny@aeronomie.be
RI clerbaux, cathy/I-5478-2013
FU Belgian Science Policy Office through PRODEX project ACROSAT; European
Space Agency (ESA) through GlobEmission project; Belgian Science Policy
Office through the PRODEX project IASI
FX This research was supported by the Belgian Science Policy Office through
the PRODEX projects ACROSAT and IASI.Flow (2014-2015) and by the
European Space Agency (ESA) through the GlobEmission project (2011
2016). P.-F. Coheur is senior research associate with FRS-FNRS. The
authors would like to thank the two anonymous reviewers for their
careful reading and constructive criticism.
NR 93
TC 6
Z9 6
U1 5
U2 26
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 2015
VL 15
IS 20
BP 11861
EP 11884
DI 10.5194/acp-15-11861-2015
PG 24
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CV5NE
UT WOS:000364316800023
ER
PT J
AU He, C
Liou, KN
Takano, Y
Zhang, R
Zamora, ML
Yang, P
Li, Q
Leung, LR
AF He, C.
Liou, K. -N.
Takano, Y.
Zhang, R.
Zamora, M. Levy
Yang, P.
Li, Q.
Leung, L. R.
TI Variation of the radiative properties during black carbon aging:
theoretical and experimental intercomparison
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID DISCRETE-DIPOLE APPROXIMATION; T-MATRIX METHOD; LIGHT-ABSORPTION;
OPTICAL-PROPERTIES; MIXING STATE; GEOMETRIC-OPTICS; SULFURIC-ACID;
PARTICLE-SIZE; ICE CRYSTALS; SNOW GRAINS
AB A theoretical black carbon (BC) aging model is developed to account for three typical evolution stages, namely, freshly emitted aggregates, BC coated by soluble material, and BC particles undergoing further hygroscopic growth. The geometric-optics surface-wave (GOS) approach is employed to compute the BC single-scattering properties at each aging stage, which are subsequently compared with laboratory measurements. Theoretical calculations are consistent with measurements in extinction and absorption cross sections for fresh BC aggregates with different BC sizes (i.e., mobility diameters of 155, 245, and 320 nm), with differences of <= 25 %. The measured optical cross sections for BC coated by sulfuric acid and for that undergoing further hygroscopic growth are generally captured (differences < 30 %) by theoretical calculations using a concentric core-shell structure, with an overestimate in extinction and absorption of the smallest BC size and an underestimate in scattering of the largest BC size. We find that the absorption and scattering cross sections of fresh BC aggregates vary by 20-40 and 5065 %, respectively, due to the use of upper (1.95-0.79 i/and lower (1.75-0.63 i/bounds of BC refractive index, while the variations are < 20% in absorption and < 50% in scattering in the case of coated BC particles. Sensitivity analyses of the BC morphology show that the optical properties of fresh BC aggregates are more sensitive to fractal dimension than primary spherule size. The absorption and scattering cross sections of coated BC particles vary by more than a factor of 2 due to different coating structures. We find an increase of 20-250% in absorption and a factor of 3-15 in scattering during aging, significantly depending on coating morphology and aging stages. This study suggests that an accurate estimate of BC radiative effects requires the incorporation of a dynamic BC aging process that accounts for realistic coating structures in climate models.
C1 [He, C.; Liou, K. -N.; Takano, Y.; Li, Q.] Univ Calif Los Angeles, Dept Atmospher & Ocean Sci, Los Angeles, CA 90095 USA.
[He, C.; Liou, K. -N.; Takano, Y.; Li, Q.] Univ Calif Los Angeles, Joint Inst Reg Earth Syst Sci & Engn, Los Angeles, CA 90095 USA.
[Zhang, R.; Zamora, M. Levy; Yang, P.] Texas A&M Univ, Dept Atmospher Sci, College Stn, TX 77845 USA.
[Leung, L. R.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP He, C (reprint author), Univ Calif Los Angeles, Dept Atmospher & Ocean Sci, Los Angeles, CA 90095 USA.
EM cenlinhe@atmos.ucla.edu
RI Yang, Ping/B-4590-2011; Zhang, Renyi/A-2942-2011
FU NSF [AGS-0946315, AGS-1523296]; DOE Earth System Modeling program
[DESC0006742]; Texas A&M Research Foundation [S100097]; NASA
[NNX11AK39G]; DOE by Battelle Memorial Institute [DE-AC05-76RL01830];
Robert A. Welch Foundation [A-1417]
FX This research was supported by the NSF under grant AGS-0946315 and
AGS-1523296, by the DOE Earth System Modeling program under grant
DESC0006742, and by subcontract S100097 from the Texas A&M Research
Foundation, which is sponsored by NASA under grant NNX11AK39G. Pacific
Northwest National Laboratory is operated for DOE by Battelle Memorial
Institute under contract DE-AC05-76RL01830. R. Zhang acknowledges the
support by the Robert A. Welch Foundation (A-1417). Users can access the
data in this study through the corresponding author.
NR 68
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U1 2
U2 19
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 2015
VL 15
IS 20
BP 11967
EP 11980
DI 10.5194/acp-15-11967-2015
PG 14
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CV5NE
UT WOS:000364316800029
ER
PT J
AU Sullivan, JT
Mcgee, TJ
Leblanc, T
Sumnicht, GK
Twigg, LW
AF Sullivan, J. T.
McGee, T. J.
Leblanc, T.
Sumnicht, G. K.
Twigg, L. W.
TI Optimization of the GSFC TROPOZ DIAL retrieval using synthetic lidar
returns and ozonesondes - Part 1: Algorithm validation
SO ATMOSPHERIC MEASUREMENT TECHNIQUES
LA English
DT Article
ID DIFFERENTIAL ABSORPTION LIDAR; OZONE; PROFILES
AB The main purpose of the NASA Goddard Space Flight Center TROPospheric OZone DIfferential Absorption Lidar (GSFC TROPOZ DIAL) is to measure the vertical distribution of tropospheric ozone for science investigations. Because of the important health and climate impacts of tropospheric ozone, it is imperative to quantify background photochemical ozone concentrations and ozone layers aloft, especially during air quality episodes. For these reasons, this paper addresses the necessary procedures to validate the TROPOZ retrieval algorithm and confirm that it is properly representing ozone concentrations. This paper is focused on ensuring the TROPOZ algorithm is properly quantifying ozone concentrations, and a following paper will focus on a systematic uncertainty analysis.
This methodology begins by simulating synthetic lidar returns from actual TROPOZ lidar return signals in combination with a known ozone profile. From these synthetic signals, it is possible to explicitly determine retrieval algorithm biases from the known profile. This was then systematically performed to identify any areas that need refinement for a new operational version of the TROPOZ retrieval algorithm. One immediate outcome of this exercise was that a bin registration error in the correction for detector saturation within the original retrieval was discovered and was subsequently corrected for. Another noticeable outcome was that the vertical smoothing in the retrieval algorithm was upgraded from a constant vertical resolution to a variable vertical resolution to yield a statistical uncertainty of < 10 %. This new and optimized vertical-resolution scheme retains the ability to resolve fluctuations in the known ozone profile, but it now allows near-field signals to be more appropriately smoothed. With these revisions to the previous TROPOZ retrieval, the optimized TROPOZ retrieval algorithm (TROPOZ(opt)) has been effective in retrieving nearly 200m lower to the surface. Also, as compared to the previous version of the retrieval, the TROPOZopt had an overall mean improvement of 3.5 %, and large improvements (upwards of 10-15% as compared to the previous algorithm) were apparent between 4.5 and 9 km. Finally, to ensure the TROPOZopt retrieval algorithm is robust enough to handle actual lidar return signals, a comparison is shown between four nearby ozonesonde measurements. The ozonesondes are mostly within the TROPOZopt retrieval uncertainty bars, which implies that this exercise was quite successful.
C1 [Sullivan, J. T.; McGee, T. J.] NASA, Goddard Space Flight Ctr, Atmospher Chem & Dynam Branch, Greenbelt, MD 20771 USA.
[Leblanc, T.] CALTECH, Jet Prop Lab, Wrightwood, CA USA.
[Sumnicht, G. K.; Twigg, L. W.] Sci Syst & Appl Inc, Lanham, MD USA.
[Sullivan, J. T.] Oak Ridge Associated Univ, Oak Ridge, TN USA.
[Sullivan, J. T.] Univ Maryland, Dept Atmospher Phys, Baltimore, MD 21201 USA.
RP Sullivan, JT (reprint author), NASA, Goddard Space Flight Ctr, Atmospher Chem & Dynam Branch, Greenbelt, MD 20771 USA.
EM john.t.sullivan@nasa.gov
FU UMBC/JCET [374, 8306]; Maryland Department of the Environment (MDE)
[U00P4400079]; NOAA-CREST CCNY Foundation [49173B-02]; National
Aeronautics and Space Administration; NASA HQ; NASA Tropospheric
Chemistry Program; Tropospheric Ozone Lidar Network (TOLNet)
FX This work was supported by UMBC/JCET (Task #374, Project 8306), the
Maryland Department of the Environment (MDE, Contract #U00P4400079),
NOAA-CREST CCNY Foundation (Sub-Contract #49173B-02) and the National
Aeronautics and Space Administration. Work at the Jet Propulsion
Laboratory, California Institute of Technology, was carried out under
contract with the National Aeronautics and Space Administration. The
authors gratefully acknowledge support provided by NASA HQ, the NASA
Tropospheric Chemistry Program and the Tropospheric Ozone Lidar Network
(TOLNet). Thanks to Raymond M. Hoff for additional support and knowledge
of lidar techniques. Also, thanks to the Howard University - Beltsville
Center for Climate Systems Observation for launching the ozonesondes
necessary to continue validating this system.
NR 19
TC 1
Z9 1
U1 0
U2 2
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1867-1381
EI 1867-8548
J9 ATMOS MEAS TECH
JI Atmos. Meas. Tech.
PY 2015
VL 8
IS 10
BP 4133
EP 4143
DI 10.5194/amt-8-4133-2015
PG 11
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CV5NM
UT WOS:000364317600011
ER
PT S
AU Prabhat
Byna, S
Vishwanath, V
Dart, E
Wehner, M
Collins, WD
AF Prabhat
Byna, Surendra
Vishwanath, Venkatram
Dart, Eli
Wehner, Michael
Collins, William D.
BE Azzopardi, G
Petkov, N
TI TECA: Petascale Pattern Recognition for Climate Science
SO COMPUTER ANALYSIS OF IMAGES AND PATTERNS, CAIP 2015, PT II
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 16th International Conference on Computer Analysis of Images and
Patterns (CAIP)
CY SEP 02-04, 2015
CL Valletta, MALTA
SP Maltese Minist Finance, Malta Council Sci & Technol, Malta Tourism Author, Springer, Julich Supercomputing Ctr
DE Pattern detection; Climate science; High performance computing; Parallel
I/O; Data mining; Petascale
AB Climate Change is one of the most pressing challenges facing humanity in the 21st century. Climate simulations provide us with a unique opportunity to examine effects of anthropogenic emissions. High-resolution climate simulations produce "Big Data": contemporary climate archives are approximate to 5PB in size and we expect future archives to measure on the order of Exa-Bytes. In this work, we present the successful application of TECA (Toolkit for Extreme Climate Analysis) framework, for extracting extreme weather patterns such as Tropical Cyclones, Atmospheric Rivers and Extra-Tropical Cyclones from TB-sized simulation datasets. TECA has been run at full-scale on Cray XE6 and IBM BG/Q systems, and has reduced the runtime for pattern detection tasks from years to hours. TECA has been utilized to evaluate the performance of various computational models in reproducing the statistics of extreme weather events, and for characterizing the change in frequency of storm systems in the future.
C1 [Prabhat; Byna, Surendra; Dart, Eli; Wehner, Michael; Collins, William D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Vishwanath, Venkatram] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Prabhat (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM prabhat@lbl.gov
RI Collins, William/J-3147-2014
OI Collins, William/0000-0002-4463-9848
NR 7
TC 0
Z9 0
U1 0
U2 2
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-23117-4; 978-3-319-23116-7
J9 LECT NOTES COMPUT SC
PY 2015
VL 9257
BP 426
EP 436
DI 10.1007/978-3-319-23117-4_37
PG 11
WC Computer Science, Artificial Intelligence; Computer Science, Information
Systems; Computer Science, Theory & Methods; Robotics
SC Computer Science; Robotics
GA BD9HS
UT WOS:000364694000037
ER
PT B
AU Coles, H
Greenberg, S
Hughes, P
AF Coles, Henry
Greenberg, Steve
Hughes, Phil
BA Geng, H
BF Geng, H
TI RACK-LEVEL COOLING AND COLD PLATE COOLING
SO Data Center Handbook
LA English
DT Article; Book Chapter
C1 [Coles, Henry; Greenberg, Steve] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Hughes, Phil] Clustered Syst Co Inc, Santa Clara, CA USA.
RP Coles, H (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
NR 12
TC 0
Z9 0
U1 0
U2 0
PU JOHN WILEY & SONS INC
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN, NJ 07030 USA
BN 978-1-118-93756-3; 978-1-118-43663-9
PY 2015
BP 479
EP 493
PG 15
WC Computer Science, Hardware & Architecture; Computer Science, Information
Systems
SC Computer Science
GA BD6MF
UT WOS:000362369400027
ER
PT B
AU Ghatikar, G
Piette, MA
Ganti, VV
AF Ghatikar, Girish
Piette, Mary Ann
Ganti, Venkata Vish
BA Geng, H
BF Geng, H
TI SMART GRID-RESPONSIVE DATA CENTERS
SO Data Center Handbook
LA English
DT Article; Book Chapter
C1 [Ghatikar, Girish; Piette, Mary Ann; Ganti, Venkata Vish] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Ghatikar, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
NR 26
TC 0
Z9 0
U1 0
U2 0
PU JOHN WILEY & SONS INC
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN, NJ 07030 USA
BN 978-1-118-93756-3; 978-1-118-43663-9
PY 2015
BP 577
EP 592
PG 16
WC Computer Science, Hardware & Architecture; Computer Science, Information
Systems
SC Computer Science
GA BD6MF
UT WOS:000362369400032
ER
PT J
AU Branz, HM
Regan, W
Gerst, KJ
Borak, JB
Santori, EA
AF Branz, Howard M.
Regan, William
Gerst, Kacy J.
Borak, J. Brian
Santori, Elizabeth A.
TI Hybrid solar converters for maximum exergy and inexpensive dispatchable
electricity
SO Energy & Environmental Science
LA English
DT Article
ID ENERGY-STORAGE TECHNOLOGIES; CONCENTRATING SYSTEMS; POWER; EFFICIENCY;
CONVERSION; COST; CELL
AB Photovoltaic (PV) solar energy systems are being deployed at an accelerating rate to supply low-carbon electricity worldwide. However, PV is unlikely to economically supply much more than 10% of the world's electricity unless there is a dramatic reduction in the cost of electricity storage. There is an important scientific and technological opportunity to address the storage challenge by developing inexpensive hybrid solar converters that collect solar heat at temperatures between about 200 and 600 degrees C and also incorporate PV. Since heat can be stored and converted to electricity at relatively low cost, collection of high exergy content (high temperature) solar heat can provide energy that is dispatchable on demand to meet loads that are not well matched to solar insolation. However, PV cells can collect and convert much of the solar spectrum to electricity more efficiently and inexpensively than solar thermal systems. Advances in spectrum-splitting optics, high-temperature PV cells, thermal management and system design are needed for transformational hybrid converters. We propose that maximizing the exergy output from the solar converters while minimizing the cost of exergy can help propel solar energy toward a higher contribution to carbon-free electricity in the long term than the prevailing paradigm of maximizing the energy output while minimizing the cost of energy.
C1 [Branz, Howard M.; Regan, William; Gerst, Kacy J.; Borak, J. Brian; Santori, Elizabeth A.] US DOE, Adv Res Projects Agcy Energy, Washington, DC 20585 USA.
[Branz, Howard M.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Borak, J. Brian] Booz Allen Hamilton, Mclean, VA 22102 USA.
RP Branz, HM (reprint author), US DOE, Adv Res Projects Agcy Energy, 1000 Independence Ave SW, Washington, DC 20585 USA.
EM hbranz@alum.mit.edu
NR 62
TC 9
Z9 9
U1 3
U2 9
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 11
BP 3083
EP 3091
DI 10.1039/c5ee01998b
PG 9
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CV5PY
UT WOS:000364324500003
ER
PT J
AU Lee, J
Seo, DH
Balasubramanian, M
Twu, N
Li, X
Ceder, G
AF Lee, Jinhyuk
Seo, Dong-Hwa
Balasubramanian, Mahalingam
Twu, Nancy
Li, Xin
Ceder, Gerbrand
TI A new class of high capacity cation-disordered oxides for rechargeable
lithium batteries: Li-Ni-Ti-Mo oxides
SO Energy & Environmental Science
LA English
DT Article
ID X-RAY-ABSORPTION; ION BATTERIES; CATHODE MATERIAL; ELECTRODE MATERIALS;
METAL-OXIDES; SURFACE; ELECTROCHEMISTRY; MN; LI1.20MN0.54CO0.13NI0.13O2;
INTERCALATION
AB Recent successes with disordered Li-excess materials and applications of percolation theory have highlighted cation-disordered oxides as high capacity and energy density cathode materials. In this work, we present a new class of high capacity cation-disordered oxides, lithium-excess nickel titanium molybdenum oxides, which deliver capacities up to 250 mA h g(-1). These materials were designed from percolation theory which predicts lithium diffusion to become facile in cation-disordered oxides as the lithium-excess level increases (x > 1.09 in LixTM2-xO2). The reversible capacity and rate capability in these compounds are shown to considerably improve with lithium excess. In particular, Li1.2Ni1/3Ti1/3Mo2/15O2 delivers up to 250 mA h g(-1) and 750 W h kg(-1) (similar to 3080 W h l(-1)) at 10 mA g(-1). Combining in situ X-ray diffraction, X-ray absorption near edge spectroscopy, electron energy loss spectroscopy, and electrochemistry, we propose that first charging Li1.2Ni1/3Ti1/3Mo2/15O2 to 4.8 V occurs with Ni2+/Ni similar to 3+ oxidation, oxygen loss, and oxygen oxidation in this sequence, after which Mo6+ and Ti4+ can be reduced upon discharge. Furthermore, we discuss how oxygen loss with lattice densification can affect lithium diffusion in the material by decreasing the Li-excess level. From this understanding, strategies for further improvements are proposed, setting new guidelines for the design of high performance cation-disordered oxides for rechargeable lithium batteries.
C1 [Lee, Jinhyuk; Seo, Dong-Hwa; Twu, Nancy; Li, Xin] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
[Balasubramanian, Mahalingam] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA.
[Li, Xin] Harvard Univ, John A Paulson Sch Engn & Appl Sci, Cambridge, MA 02138 USA.
[Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Ceder, Gerbrand] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Lee, J (reprint author), MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
EM gceder@berkeley.edu
RI Seo, Dong-Hwa/D-1446-2011
OI Seo, Dong-Hwa/0000-0002-7200-7186
FU Robert Bosch Corporation; Umicore Specialty Oxides and Chemicals;
Samsung Scholarship; National Science Foundation [DMR-08-19762]; US
Department of Energy; Canadian Light Source; University of Washington
FX J.L. thanks Alexander Urban and Rui Wang for helpful discussions.
D.-H.S. thanks Alexander Urban for providing genetic algorithm codes.
Work by J.L., D.-H.S., N.T. and X.L. was supported by Robert Bosch
Corporation and Umicore Specialty Oxides and Chemicals. J.L. was further
supported by a Samsung Scholarship. This work made use of MRSEC Shared
Experimental Facilities at MIT, supported by the National Science
Foundation under award # DMR-08-19762. Sector 20 operations are
supported by the US Department of Energy and the Canadian Light Source,
with additional support from the University of Washington. Computational
resources from the National Energy Research Scientific Computing Center
(NERSC) and from the Extreme Science and Engineering Discovery
Environment (XSEDE) are gratefully acknowledged.
NR 58
TC 12
Z9 12
U1 18
U2 74
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 11
BP 3255
EP 3265
DI 10.1039/c5ee02329g
PG 11
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CV5PY
UT WOS:000364324500020
ER
PT J
AU Atchley, AL
Painter, SL
Harp, DR
Coon, ET
Wilson, CJ
Liljedahl, AK
Romanovsky, VE
AF Atchley, A. L.
Painter, S. L.
Harp, D. R.
Coon, E. T.
Wilson, C. J.
Liljedahl, A. K.
Romanovsky, V. E.
TI Using field observations to inform thermal hydrology models of
permafrost dynamics with ATS (v0.83)
SO Geoscientific Model Development
LA English
DT Article
ID SEASONAL SNOW COVER; 3-PHASE NUMERICAL-MODEL; ACTIVE-LAYER;
ENERGY-BALANCE; ARCTIC TUNDRA; COLD REGIONS; HYDRAULIC CONDUCTIVITY;
UNDISTURBED SOIL; CLIMATE-CHANGE; ORGANIC SOIL
AB Climate change is profoundly transforming the carbon-rich Arctic tundra landscape, potentially moving it from a carbon sink to a carbon source by increasing the thickness of soil that thaws on a seasonal basis. However, the modeling capability and precise parameterizations of the physical characteristics needed to estimate projected active layer thickness (ALT) are limited in Earth system models (ESMs). In particular, discrepancies in spatial scale between field measurements and Earth system models challenge validation and parameterization of hydrothermal models. A recently developed surface-subsurface model for permafrost thermal hydrology, the Advanced Terrestrial Simulator (ATS), is used in combination with field measurements to achieve the goals of constructing a process-rich model based on plausible parameters and to identify fine-scale controls of ALT in ice-wedge polygon tundra in Barrow, Alaska. An iterative model refinement procedure that cycles between bore-hole temperature and snow cover measurements and simulations functions to evaluate and parameterize different model processes necessary to simulate freeze-thaw processes and ALT formation. After model refinement and calibration, reasonable matches between simulated and measured soil temperatures are obtained, with the largest errors occurring during early summer above ice wedges (e.g., troughs). The results suggest that properly constructed and calibrated one-dimensional thermal hydrology models have the potential to provide reasonable representation of the subsurface thermal response and can be used to infer model input parameters and process representations. The models for soil thermal conductivity and snow distribution were found to be the most sensitive process representations. However, information on lateral flow and snowpack evolution might be needed to constrain model representations of surface hydrology and snow depth.
C1 [Atchley, A. L.; Harp, D. R.; Coon, E. T.; Wilson, C. J.] Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA.
[Painter, S. L.] Oak Ridge Natl Lab, Climate Change Sci Inst, Div Environm Sci, Oak Ridge, TN USA.
[Liljedahl, A. K.] Univ Alaska Fairbanks, Water & Environm Res Ctr, Fairbanks, AK USA.
[Liljedahl, A. K.] Univ Alaska Fairbanks, Int Arctic Res Ctr, Fairbanks, AK USA.
[Romanovsky, V. E.] Univ Alaska Fairbanks, Inst Geophys, Fairbanks, AK USA.
RP Atchley, AL (reprint author), Los Alamos Natl Lab, Div Earth & Environm Sci, Los Alamos, NM 87545 USA.
EM aatchley@lanl.gov
RI Painter, Scott/C-2586-2016;
OI Painter, Scott/0000-0002-0901-6987; Harp, Dylan/0000-0001-9777-8000;
Atchley, Adam/0000-0003-2203-1994; Romanovsky,
Vladimir/0000-0002-9515-2087
FU Los Alamos National Laboratory, Laboratory Direction Research and
Development project [LDRD201200068DR]; Next Generation Ecosystem
Experiment (NGEE-Arctic) project; Office of Biological and Environmental
Research in the DOE Office of Science
FX This work was supported by the Los Alamos National Laboratory,
Laboratory Direction Research and Development project LDRD201200068DR
and by the Next Generation Ecosystem Experiment (NGEE-Arctic) project.
NGEE-Arctic is supported by the Office of Biological and Environmental
Research in the DOE Office of Science. We thank two anonymous reviewers
and Nina Kirchner for their helpful comments to improve this manuscript.
We are also dearly indebted to all field personal, in particular Andy
Chamberlain, William Cable and Robert Busey, who braved freezing
temperatures, polar bears, and mosquito swarms to provide the necessary
field measurements to develop our models.
NR 89
TC 12
Z9 12
U1 2
U2 8
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1991-959X
EI 1991-9603
J9 GEOSCI MODEL DEV
JI Geosci. Model Dev.
PY 2015
VL 8
IS 9
BP 2701
EP 2722
DI 10.5194/gmd-8-2701-2015
PG 22
WC Geosciences, Multidisciplinary
SC Geology
GA CV5QJ
UT WOS:000364325700001
ER
PT J
AU Muller, J
Paudel, R
Shoemaker, CA
Woodbury, J
Wang, Y
Mahowald, N
AF Mueller, J.
Paudel, R.
Shoemaker, C. A.
Woodbury, J.
Wang, Y.
Mahowald, N.
TI CH4 parameter estimation in CLM4.5bgc using surrogate global
optimization
SO GEOSCIENTIFIC MODEL DEVELOPMENT
LA English
DT Article
ID IRRIGATED RICE FIELDS; COMMUNITY LAND MODEL; BLACK-BOX FUNCTIONS;
METHANE EMISSIONS; NATURAL WETLANDS; UNCERTAINTY QUANTIFICATION;
BIOGEOCHEMISTRY MODEL; EXPENSIVE FUNCTIONS; SEASONAL-VARIATION; CLIMATE
MODEL
AB Over the anthropocene methane has increased dramatically. Wetlands are one of the major sources of methane to the atmosphere, but the role of changes in wetland emissions is not well understood. The Community Land Model (CLM) of the Community Earth System Models contains a module to estimate methane emissions from natural wetlands and rice paddies. Our comparison of CH4 emission observations at 16 sites around the planet reveals, however, that there are large discrepancies between the CLM predictions and the observations. The goal of our study is to adjust the model parameters in order to minimize the root mean squared error (RMSE) between model predictions and observations. These parameters have been selected based on a sensitivity analysis. Because of the cost associated with running the CLM simulation (15 to 30 min on the Yellowstone Supercomputing Facility), only relatively few simulations can be allowed in order to find a near-optimal solution within an acceptable time. Our results indicate that the parameter estimation problem has multiple local minima. Hence, we use a computationally efficient global optimization algorithm that uses a radial basis function (RBF) surrogate model to approximate the objective function. We use the information from the RBF to select parameter values that are most promising with respect to improving the objective function value. We show with pseudo data that our optimization algorithm is able to make excellent progress with respect to decreasing the RMSE. Using the true CH4 emission observations for optimizing the parameters, we are able to significantly reduce the overall RMSE between observations and model predictions by about 50 %. The methane emission predictions of the CLM using the optimized parameters agree better with the observed methane emission data in northern and tropical latitudes. With the optimized parameters, the methane emission predictions are higher in northern latitudes than when the default parameters are used. For the tropics, the optimized parameters lead to lower emission predictions than the default parameters.
C1 [Mueller, J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Berkeley, CA 94720 USA.
[Paudel, R.; Mahowald, N.] Cornell Univ, Earth & Atmospher Sci, Ithaca, NY 14853 USA.
[Shoemaker, C. A.; Woodbury, J.; Wang, Y.] Cornell Univ, Sch Civil & Environm Engn, Ithaca, NY 14853 USA.
RP Muller, J (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Berkeley, CA 94720 USA.
EM juliane.mueller2901@gmail.com
FU DOE SciDAC [DE-SC0006791]; NSF [1049031, 1049033, CISE 1116298]; U.S.
Department of Energy, Office of Science, Office of Advanced Scientific
Computing Research, Applied Mathematics program [DE-AC02005CH11231]
FX The authors want to acknowledge the funding sources DOE SciDAC
DE-SC0006791, NSF 1049031, NSF 1049033, and NSF CISE 1116298. The first
author also wants to acknowledge partial support by the U.S. Department
of Energy, Office of Science, Office of Advanced Scientific Computing
Research, Applied Mathematics program under contract number
DE-AC02005CH11231. We thank the anonymous reviewers for their helpful
comments and improvement suggestions.
NR 96
TC 1
Z9 1
U1 1
U2 9
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1991-959X
EI 1991-9603
J9 GEOSCI MODEL DEV
JI Geosci. Model Dev.
PY 2015
VL 8
IS 10
BP 3285
EP 3310
DI 10.5194/gmd-8-3285-2015
PG 26
WC Geosciences, Multidisciplinary
SC Geology
GA CV5QO
UT WOS:000364326200018
ER
PT J
AU Kravitz, B
Robock, A
Tilmes, S
Boucher, O
English, JM
Irvine, PJ
Jones, A
Lawrence, MG
MacCracken, M
Muri, H
Moore, JC
Niemeier, U
Phipps, SJ
Sillmann, J
Storelvmo, T
Wang, H
Watanabe, S
AF Kravitz, B.
Robock, A.
Tilmes, S.
Boucher, O.
English, J. M.
Irvine, P. J.
Jones, A.
Lawrence, M. G.
MacCracken, M.
Muri, H.
Moore, J. C.
Niemeier, U.
Phipps, S. J.
Sillmann, J.
Storelvmo, T.
Wang, H.
Watanabe, S.
TI The Geoengineering Model Intercomparison Project Phase 6 (GeoMIP6):
simulation design and preliminary results
SO Geoscientific Model Development
LA English
DT Article
ID QUASI-BIENNIAL OSCILLATION; EARTH SYSTEM MODEL; REGIONAL CLIMATE; ICE
NUCLEI; SOLAR IRRADIANCE; CIRRUS CLOUDS; MANAGEMENT; FRAMEWORK; CYCLE;
SENSITIVITY
AB We present a suite of new climate model experiment designs for the Geoengineering Model Intercomparison Project (GeoMIP). This set of experiments, named GeoMIP6 (to be consistent with the Coupled Model Intercomparison Project Phase 6), builds on the previous GeoMIP project simulations, and has been expanded to address several further important topics, including key uncertainties in extreme events, the use of geoengineering as part of a portfolio of responses to climate change, and the relatively new idea of cirrus cloud thinning to allow more longwave radiation to escape to space. We discuss experiment designs, as well as the rationale for those designs, showing preliminary results from individual models when available. We also introduce a new feature, called the GeoMIP Testbed, which provides a platform for simulations that will be performed with a few models and subsequently assessed to determine whether the proposed experiment designs will be adopted as core (Tier 1) GeoMIP experiments. This is meant to encourage various stakeholders to propose new targeted experiments that address their key open science questions, with the goal of making GeoMIP more relevant to a broader set of communities.
C1 [Kravitz, B.; Wang, H.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
[Robock, A.] Rutgers State Univ, Dept Environm Sci, New Brunswick, NJ 08903 USA.
[Tilmes, S.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA.
[Boucher, O.] UPMC, CNRS, Lab Meteorol Dynam, IPSL, Paris, France.
[English, J. M.] NOAA, Earth Syst Res Lab, Boulder, CO USA.
[English, J. M.] Univ Colorado, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA.
[Irvine, P. J.; Lawrence, M. G.] Inst Adv Sustainabil Studies, Potsdam, Germany.
[Jones, A.] Met Off Hadley Ctr, Exeter, Devon, England.
[MacCracken, M.] Climate Inst, Washington, DC USA.
[Muri, H.] Univ Oslo, Dept Geosci, Oslo, Norway.
[Moore, J. C.] Beijing Normal Univ, Coll Global Change & Earth Syst Sci, Joint Ctr Global Change Studies, Beijing 100875, Peoples R China.
[Niemeier, U.] Max Planck Inst Meteorol, D-20146 Hamburg, Germany.
[Phipps, S. J.] Univ New S Wales, ARC Ctr Excellence Climate Syst Sci, Sydney, NSW, Australia.
[Phipps, S. J.] Univ New S Wales, Climate Change Res Ctr, Sydney, NSW, Australia.
[Sillmann, J.] Ctr Int Climate & Environm Res, Oslo, Norway.
[Storelvmo, T.] Yale Univ, Dept Geol & Geophys, New Haven, CT USA.
[Watanabe, S.] Japan Agcy Marine Earth Sci & Technol, Yokohama, Kanagawa, Japan.
RP Kravitz, B (reprint author), Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
EM ben.kravitz@pnnl.gov
RI Phipps, Steven/B-3135-2008; Moore, John/B-2868-2013; Robock,
Alan/B-6385-2016; English, Jason/E-9365-2015; Wang, Hailong/B-8061-2010;
Watanabe, Shingo/L-9689-2014;
OI Phipps, Steven/0000-0001-5657-8782; Moore, John/0000-0001-8271-5787;
English, Jason/0000-0001-9700-6860; Wang, Hailong/0000-0002-1994-4402;
Watanabe, Shingo/0000-0002-2228-0088; Robock, Alan/0000-0002-6319-5656
FU Fund for Innovative Climate and Energy Research (FICER); Battelle
Memorial Institute [DE-AC05-76RL01830]; NASA High-End Computing (HEC)
Program through the NASA Center for Climate Simulation (NCCS) at Goddard
Space Flight Center; NSF [AGS-1157525, GEO-1240507]; National Science
Foundation; UK DECC/Defra Met Office Hadley Centre Climate Programme
[GA01101]; Norwegian Research Council [229760/E10]; priority program
1689 of the German Research Foundation within project CEIBRAL; Norwegian
Research Council project NAPEX [229778]; SOUSEI program, MEXT, Japan
FX We thank Thorsten Mauritsen and Erich Roeckner for input on the protocol
for G7cirrus. We also thank Bjorn Stevens and the CMIP6 organizing
committee for more general comments on the experimental protocol and two
anonymous reviewers for their insightful comments. Ben Kravitz and
Hailong Wang are supported by the Fund for Innovative Climate and Energy
Research (FICER). The Pacific Northwest National Laboratory is operated
for the US Department of Energy by Battelle Memorial Institute under
contract DE-AC05-76RL01830. Simulations performed by Ben Kravitz were
supported by the NASA High-End Computing (HEC) Program through the NASA
Center for Climate Simulation (NCCS) at Goddard Space Flight Center.
Alan Robock is supported by NSF grants AGS-1157525 and GEO-1240507. The
National Center for Atmospheric Research is funded by the National
Science Foundation. Andy Jones was supported by the Joint UK DECC/Defra
Met Office Hadley Centre Climate Programme (GA01101). Helene Muri is
supported by the Norwegian Research Council project EXPECT (grant no.
229760/E10) and computing time was provided by NOTUR. U. Niemeier is
supported by the priority program 1689 of the German Research Foundation
within project CEIBRAL. Jana Sillmann is supported by the Norwegian
Research Council project NAPEX (229778). Shingo Watanabe is supported by
the SOUSEI program, MEXT, Japan.
NR 62
TC 11
Z9 11
U1 3
U2 16
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1991-959X
EI 1991-9603
J9 GEOSCI MODEL DEV
JI Geosci. Model Dev.
PY 2015
VL 8
IS 10
BP 3379
EP 3392
DI 10.5194/gmd-8-3379-2015
PG 14
WC Geosciences, Multidisciplinary
SC Geology
GA CV5QO
UT WOS:000364326200024
ER
PT B
AU Yin, CR
Tyo, EC
Vajda, S
AF Yin, Chunrong
Tyo, Eric C.
Vajda, Stefan
BE Tao, F
Schneider, WF
Kamat, PV
TI PHYSICAL FABRICATION OF NANOSTRUCTURED HETEROGENEOUS CATALYSTS
SO HETEROGENEOUS CATALYSIS AT NANOSCALE FOR ENERGY APPLICATIONS
LA English
DT Article; Book Chapter
ID SIZE-SELECTED CLUSTERS; MONODISPERSED PLATINUM CLUSTERS; GENERATING
PARTICLE BEAMS; LASER VAPORIZATION SOURCE; FILTERED COBALT CLUSTERS; GAS
AGGREGATION SOURCE; IN-SITU GISAXS; METAL-CLUSTERS; EXPERIMENTAL SETUP;
CO OXIDATION
C1 [Yin, Chunrong; Tyo, Eric C.; Vajda, Stefan] Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA.
[Tyo, Eric C.; Vajda, Stefan] Yale Univ, Sch Engn & Appl Sci, Dept Chem & Environm Engn, New Haven, CT USA.
[Vajda, Stefan] Argonne Natl Lab, Nanosci & Technol Div, Argonne, IL 60439 USA.
[Vajda, Stefan] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.
RP Yin, CR (reprint author), Argonne Natl Lab, Div Mat Sci, Lemont, IL 60439 USA.
NR 203
TC 0
Z9 0
U1 1
U2 6
PU JOHN WILEY & SONS INC
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN, NJ 07030 USA
BN 978-1-118-84346-8; 978-0-470-95260-3
PY 2015
BP 31
EP 68
PG 38
WC Engineering, Biomedical; Engineering, Chemical
SC Engineering
GA BD6SX
UT WOS:000362571400003
ER
PT B
AU Deng, XY
Gu, XL
Tao, F
AF Deng, Xingyi
Gu, Xiaoli
Tao, Franklin (Feng)
BE Tao, F
Schneider, WF
Kamat, PV
TI APPLICATIONS OF SOFT X-RAY ABSORPTION SPECTROSCOPY FOR IN SITU STUDIES
OF CATALYSTS AT NANOSCALE
SO Heterogeneous Catalysis at Nanoscale for Energy Applications
LA English
DT Article; Book Chapter
ID FISCHER-TROPSCH SYNTHESIS; EMISSION-SPECTROSCOPY; COBALT NANOPARTICLES;
ELECTRONIC-STRUCTURE; PARTICLE-SIZE; LIQUID; CELL; HYDROGENATION;
REDUCIBILITY
C1 [Deng, Xingyi] Natl Energy Technol Lab, Pittsburgh, PA 26507 USA.
[Deng, Xingyi] URS, Pittsburgh, PA USA.
[Gu, Xiaoli] Nanjing Forestry Univ, Dept Chem Engn, Nanjing, Jiangsu, Peoples R China.
[Tao, Franklin (Feng)] Univ Kansas, Dept Chem & Petr Engn, Lawrence, KS 66045 USA.
[Tao, Franklin (Feng)] Univ Kansas, Dept Chem, Lawrence, KS 66045 USA.
RP Deng, XY (reprint author), Natl Energy Technol Lab, Pittsburgh, PA 26507 USA.
NR 38
TC 0
Z9 0
U1 0
U2 2
PU JOHN WILEY & SONS INC
PI HOBOKEN
PA 111 RIVER ST, HOBOKEN, NJ 07030 USA
BN 978-1-118-84346-8; 978-0-470-95260-3
PY 2015
BP 93
EP 114
PG 22
WC Engineering, Biomedical; Engineering, Chemical
SC Engineering
GA BD6SX
UT WOS:000362571400005
ER
PT S
AU Jolaoso, S
Burtner, R
Endert, A
AF Jolaoso, Sheriff
Burtner, Russ
Endert, Alex
BE Abascal, J
Barbosa, S
Fetter, M
Gross, T
Palanque, P
Winckler, M
TI Toward a Deeper Understanding of Data Analysis, Sensemaking, and
Signature Discovery
SO HUMAN-COMPUTER INTERACTION - INTERACT 2015, PT II
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 15th IFIP TC.13 International Conference on Human-Computer Interaction
(INTERACT)
CY SEP 14-18, 2015
CL Bamberg, GERMANY
SP Int Federat Informat Proc Tech Comm 13, Univ Bamberg, Microsoft Res, Oxford Univ Press, SAP, Noldus
DE Analytic process; Sensemaking; Signature discovery; Visual analytics;
Data analysis
ID VISUAL ANALYTICS; MODEL
AB Data analysts are tasked with the challenge of transforming an abundance of data into knowledge and insights. This complex cognitive process has been studied, and models created to describe how the process works in specific domains. Two popular models used for this generalization are the sensemaking and signature discovery models, which apply a cognitive and computational focus to describe the analytic process, respectively. This work seeks to deepen our understanding of the data analysis process in light of these two models. We present the results of interviews and observations of analysts and scientists in four domains (Biology, Cyber Security, Intelligence Analysis, and Data Science). Our results indicate that specific aspects of both models are exhibited in the analysts from our study, but neither describe the holistic analysis process.
C1 [Jolaoso, Sheriff] Virginia Tech, Blacksburg, VA USA.
[Burtner, Russ] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Endert, Alex] Georgia Tech, Atlanta, GA 30332 USA.
RP Endert, A (reprint author), Georgia Tech, Atlanta, GA 30332 USA.
EM sheriff1@vt.edu; endert@gatech.edu
NR 26
TC 0
Z9 0
U1 2
U2 2
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-22668-2; 978-3-319-22667-5
J9 LECT NOTES COMPUT SC
PY 2015
VL 9297
BP 463
EP 478
DI 10.1007/978-3-319-22668-2_36
PG 16
WC Computer Science, Artificial Intelligence; Computer Science, Information
Systems; Computer Science, Theory & Methods; Robotics
SC Computer Science; Robotics
GA BD9HE
UT WOS:000364653500036
ER
PT J
AU Atzori, M
Serpe, A
Deplano, P
Schlueter, JA
Mercuri, ML
AF Atzori, Matteo
Serpe, Angela
Deplano, Paola
Schlueter, John A.
Mercuri, Maria Laura
TI Tailoring magnetic properties of molecular materials through
non-covalent interactions
SO INORGANIC CHEMISTRY FRONTIERS
LA English
DT Article
ID PI-PI STACKING; HYDROGEN-BONDED NETWORKS; COPPER(II) COMPLEXES; EXCHANGE
INTERACTION; CRYSTAL-STRUCTURE; SOLID-STATE; ASSEMBLIES; TRIDENTATE;
COUPLINGS; FAMILY
AB Supramolecular non-covalent interactions, which drive the molecular packing of crystalline functional molecular materials, can be employed as effective tools for mediating magnetic exchange interactions. Specifically, directional hydrogen- and halogen-bonds and pi-pi interactions can be used to design materials in which their magnetic exchange pathways and strength can increasingly be predicted. Specific examples are presented herein and discussed with the aim of gaining deeper insight into the structure-property relationships that provide a powerful tool to afford new materials with unprecedented physical properties.
C1 [Atzori, Matteo; Serpe, Angela; Deplano, Paola; Mercuri, Maria Laura] Univ Cagliari, Dipartimento Sci Chim & Geol, I-09042 Cagliari, Italy.
[Schlueter, John A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
[Schlueter, John A.] Natl Sci Fdn, Div Mat Res, Arlington, VA 22230 USA.
RP Atzori, M (reprint author), Univ Cagliari, Dipartimento Sci Chim & Geol, SS 554, I-09042 Cagliari, Italy.
EM m.atzori@unica.it; jaSchlueter@anl.gov
OI Atzori, Matteo/0000-0003-1357-6159
FU Independent Research/Development program at the National Science
Foundation; Project "Nano Materiali Multifunzionali per Applicazioni
nell'Elettronica Molecolare", Fondazione Banco di Sardegna [CRP-17453]
FX M. A. and M. L. M. acknowledge the Regione Autonoma della Sardegna, L.R.
7-8-2007, Bando 2009, CRP-17453 Project "Nano Materiali Multifunzionali
per Applicazioni nell'Elettronica Molecolare", Fondazione Banco di
Sardegna and INSTM. J. A. S. acknowledges support from the Independent
Research/Development program while serving at the National Science
Foundation.
NR 67
TC 4
Z9 4
U1 1
U2 4
PU CHINESE CHEMICAL SOC
PI TAIPEI
PA PO BOX 1-18, NANKANG, TAIPEI 115, TAIWAN
SN 2052-1553
J9 INORG CHEM FRONT
JI Inorg. Chem. Front.
PY 2015
VL 2
IS 2
BP 108
EP 115
DI 10.1039/c4qi00179f
PG 8
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CV8NK
UT WOS:000364544600002
ER
PT J
AU Liu, WY
Zhang, Y
Ruan, C
Wang, D
Zhang, TQ
Feng, Y
Gao, WZ
Yin, JZ
Wang, YD
Riley, AP
Hu, MZ
Yu, WW
AF Liu, Wenyan
Zhang, Yu
Ruan, Cheng
Wang, Dan
Zhang, Tieqiang
Feng, Yi
Gao, Wenzhu
Yin, Jingzhi
Wang, Yiding
Riley, Alexis P.
Hu, Michael Z.
Yu, William W.
TI ZnCuInS/ZnSe/ZnS Quantum Dot-Based Downconversion Light-Emitting Diodes
and Their Thermal Effect
SO JOURNAL OF NANOMATERIALS
LA English
DT Article
ID SEMICONDUCTOR-NANOCRYSTALS; CUINS2 NANOCRYSTALS; SOLAR-CELLS;
TEMPERATURE; PHOTOLUMINESCENCE; EFFICIENCY; WAVELENGTH; WELL;
HYBRIDIZATION; DEPENDENCE
AB The quantum dot-based light-emitting diodes (QD-LEDs) were fabricated using blue GaN chips and red-, yellow-, and green-emitting ZnCuInS/ZnSe/ZnSQDs. The power efficiencies were measured as 14.0 lm/W for red, 47.1 lm/W for yellow, and 62.4 lm/W for green LEDs at 2.6V. The temperature effect of ZnCuInS/ZnSe/ZnS QDs on these LEDs was investigated using CIE chromaticity coordinates, spectral wavelength, full width at half maximum (FWHM), and power efficiency (PE). The thermal quenching induced by the increased surface temperature of the device was confirmed to be one of the important factors to decrease power efficiencies while the CIE chromaticity coordinates changed little due to the low emission temperature coefficients of 0.022, 0.050, and 0.068 nm/degrees C for red-, yellow-, and green-emitting ZnCuInS/ZnSe/ZnSQDs. These indicate that ZnCuInS/ZnSe/ZnSQDs are more suitable for downconversion LEDs compared to CdSe QDs.
C1 [Liu, Wenyan; Zhang, Yu; Ruan, Cheng; Yin, Jingzhi; Wang, Yiding; Yu, William W.] Jilin Univ, State Key Lab Integrated Optoelect, Changchun 130012, Peoples R China.
[Liu, Wenyan; Zhang, Yu; Ruan, Cheng; Yin, Jingzhi; Wang, Yiding; Yu, William W.] Jilin Univ, Coll Elect Sci & Engn, Changchun 130012, Peoples R China.
[Zhang, Yu; Wang, Dan; Zhang, Tieqiang; Feng, Yi; Gao, Wenzhu] Jilin Univ, State Key Lab Superhard Mat, Changchun 130012, Peoples R China.
[Zhang, Yu; Wang, Dan; Zhang, Tieqiang; Feng, Yi; Gao, Wenzhu] Jilin Univ, Coll Phys, Changchun 130012, Peoples R China.
[Riley, Alexis P.; Yu, William W.] Louisiana State Univ, Dept Chem & Phys, Shreveport, LA 71115 USA.
[Hu, Michael Z.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Zhang, Y (reprint author), Jilin Univ, State Key Lab Integrated Optoelect, Changchun 130012, Peoples R China.
EM yuzhang@jlu.edu.cn; hutopia999@gmail.com; wyu6000@gmail.com
OI Hu, Michael/0000-0001-8461-9684
FU National Natural Science Foundation of China [61106039, 51272084,
61306078, 61225018, 61475062]; National Postdoctoral Foundation
[2011049015]; Jilin Province Key Fund [20140204079GX]; State Key
Laboratory on Integrated Optoelectronics [IOSKL2012ZZ12]; NSF [1338346];
US Department of Energy BETO Program; ARPAE Program; LDRD/SEED Program
at the Oak Ridge National Laboratory
FX This work was financially supported by the National Natural Science
Foundation of China (61106039, 51272084, 61306078, 61225018, and
61475062), the National Postdoctoral Foundation (2011049015), the Jilin
Province Key Fund (20140204079GX), the State Key Laboratory on
Integrated Optoelectronics (IOSKL2012ZZ12), and NSF (1338346). While
this paper was being prepared, part of Dr. Hu's time was sponsored by
the US Department of Energy BETO Program, ARPAE Program, and LDRD/SEED
Program at the Oak Ridge National Laboratory.
NR 58
TC 0
Z9 0
U1 7
U2 39
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-4110
EI 1687-4129
J9 J NANOMATER
JI J. Nanomater.
PY 2015
AR 298614
DI 10.1155/2015/298614
PG 10
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA CW3AM
UT WOS:000364864300001
ER
PT J
AU Ayache, M
Jong, D
Syzdek, J
Kostecki, R
AF Ayache, Maurice
Jong, Dongyoun
Syzdek, Jaroslaw
Kostecki, Robert
TI Near-Field IR Nanoscale Imaging of the Solid Electrolyte Interphase on a
HOPG Electrode
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID SPATIAL-RESOLUTION; ION BATTERIES; SURFACE-FILMS; IN-SITU; LITHIUM;
SPECTROSCOPY; GRAPHITE; MICROSCOPY; SYSTEMS; MODEL
AB The SEI layer on graphitic carbon electrodes is well known to protect effectively the electrode from further electrolyte reduction during long-term charge-discharge cycling process. Many different techniques have been applied to characterize the chemical and structural composition of this complex surface film. The standard vibrational optical spectroscopies, which offer molecular-level information are subject to the diffraction limit, which restricts their ability to probe at the nanoscale level of the SET building blocks. This work exploits infrared apertureless near-field microscopy that operates below the diffraction limit to characterize the SET layer on a model HOPG electrode. Variations in surface topography and chemical contrast are discussed in the context of SET composition and function. The promise of near-field techniques for characterization of electrochemical interfaces is briefly evaluated. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Ayache, Maurice; Jong, Dongyoun; Syzdek, Jaroslaw; Kostecki, Robert] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Ayache, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM r_kostecki@lbl.gov
FU Office of Vehicle Technologies of the U.S. Department of Energy
[DE-AC02-05CH11231]
FX This work was supported by the Assistant Secretary for Energy Efficiency
and Renewable Energy, Office of Vehicle Technologies of the U.S.
Department of Energy under Contract No. DE-AC02-05CH11231 under the
Advanced Battery Materials Research (ABMR) Program.
NR 29
TC 2
Z9 2
U1 8
U2 37
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 13
BP A7078
EP A7082
DI 10.1149/2.0101513jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CV9QP
UT WOS:000364622000011
ER
PT J
AU Li, Y
Bettge, M
Bareno, J
Trask, SE
Abraham, DP
AF Li, Yan
Bettge, Martin
Bareno, Javier
Trask, Stephen E.
Abraham, Daniel P.
TI Exploring Electrochemistry and Interface Characteristics of Lithium-Ion
Cells with Li1.2Ni0.15Mn0.55Co0.1O2 Positive and Li4Ti5O12 Negative
Electrodes
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID BATTERIES; PERFORMANCE; SURFACE; DEGRADATION; REACTIVITY; MANGANESE;
FADE
AB Lithium-ion cells containing Li1.2Ni0.15Mn0.55Co0.1O2-based positive and Li4Ti5O12-based negative electrodes were electrochemically cycled in the 0.75-2.55 V and 0.75-3.15 V voltage windows. The maximum voltage of the Li1.2Ni0.55Mn0.55Co0.1O2 in the 0.75-2.55 V range is similar to 4.1 V vs. Li/Li+, well below the oxide's "activation" plateau; in contrast, in the 0.75-3.15 V range the oxide potential at top of charge is similar to 4.7 V vs. Li/Li+, beyond the activation plateau. Our results show that the discharge energy density decreases after 500 cycles from 154.2 to 147.8 mWh/g (similar to 4.1% reduction), and from 484.9 to 435.3 mWh/g (similar to 10.2% reduction), in the 0.75-2.55 V and the 0.75-3.15 V ranges, respectively. Almost all of this energy density decrease, in both cycling ranges, can be attributed to voltage fade in the Li1.2Ni0.15Mn0.55Co0.1O2 because cell capacity loss during cycling is small. An investigation of harvested electrolytes from cycled cells showed a noticeable, yet very small (ppb levels), increase in Mn, Ni and Co contents. In contrast, the content of these elements show a significant increase at the negative, indicating a preference for deposition at this electrode over accumulations in the electrolyte. In addition, XPS data showed significant amounts of organic and inorganic species at the negative electrode, which increased On cycling; this finding is consistent with previously reported data for Li4Ti5O12 electrodes. Surface films, containing products of electrolyte degradation, were also observed on the positive electrode. Although transition metal element dissolution occurs at this electrode, the loss of Mn, Ni and Co is not sufficient to significantly alter the oxide's composition and/or its capacity. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Li, Yan; Bettge, Martin; Bareno, Javier; Trask, Stephen E.; Abraham, Daniel P.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Li, Y (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM abraham@anl.gov
RI Li, Yan/H-2957-2012
OI Li, Yan/0000-0002-9801-7243
FU U.S. Department of Energy's Vehicle Technologies Program (DOE-VTP);
Applied Battery Research (ABR) for Transportation Program; Argonne, a
U.S. Department of Energy Office of Science laboratory
[DE-AC02-06CH11357]
FX Support from the U.S. Department of Energy's Vehicle Technologies
Program (DOE-VTP), specifically from Peter Faguy and Dave Howell, is
gratefully acknowledged. We are grateful to B. Polzin, and A. Jansen
from Argonne's Cell Analysis, Modeling and Prototyping (CAMP) facility,
which is fully supported by DOE-VTP within the core funding of the
Applied Battery Research (ABR) for Transportation Program. The ICP-MS
and ICP-OES elemental analyses were conducted at Argonne's Analytical
Chemistry Laboratory. We are especially grateful to D. Graczyk for
valuable discussions related to analysis and interpretation of the data.
The XPS and SIMS data reported in this work were collected at the
Frederick Seitz Materials Research Laboratory Central Facilities,
University of Illinois at Urbana-Champaign (UIUC); we gratefully
acknowledge the valuable assistance of R. Haasch (XPS) and T. Spila
(SIMS).; 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 26
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U1 5
U2 18
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 13
BP A7049
EP A7059
DI 10.1149/2.0071513jes
PG 11
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CV9QP
UT WOS:000364622000007
ER
PT J
AU Lucht, BL
Guyomard, D
Edstrom, K
Kostecki, R
AF Lucht, Brett L.
Guyomard, Dominique
Edstrom, Kristina
Kostecki, Robert
TI Electrochemical Interfaces in Electrochemical Energy Storage Systems
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Editorial Material
ID LITHIUM-ION BATTERIES; ELECTRODES
C1 [Lucht, Brett L.] Univ Rhode Isl, Dept Chem, Kingston, RI 02881 USA.
[Guyomard, Dominique] Univ Nantes, CNRS, Inst Mat Jean Rouxel IMN, F-44322 Nantes 3, France.
[Edstrom, Kristina] Uppsala Univ, Dept Chem, Angstrom Lab, SE-75121 Uppsala, Sweden.
[Kostecki, Robert] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA.
RP Lucht, BL (reprint author), Univ Rhode Isl, Dept Chem, Kingston, RI 02881 USA.
EM blucht@chm.uri.edu
NR 6
TC 0
Z9 0
U1 5
U2 24
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 13
BP Y13
EP Y13
DI 10.1149/2.0171513jes
PG 1
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CV9QP
UT WOS:000364622000001
ER
PT S
AU Bello, GA
Angus, M
Pedemane, N
Harlalka, JK
Semazzi, FHM
Kumar, V
Samatova, NF
AF Bello, Gonzalo A.
Angus, Michael
Pedemane, Navya
Harlalka, Jitendra K.
Semazzi, Fredrick H. M.
Kumar, Vipin
Samatova, Nagiza F.
BE Appice, A
Rodrigues, PP
Costa, VS
Gama, J
Jorge, A
Soares, C
TI Response-Guided Community Detection: Application to Climate Index
Discovery
SO MACHINE LEARNING AND KNOWLEDGE DISCOVERY IN DATABASES, ECML PKDD 2015,
PT II
SE Lecture Notes in Artificial Intelligence
LA English
DT Proceedings Paper
CT European Conference on Machine Learning and Principles and Practice of
Knowledge Discovery in Databases (ECMLPKDD)
CY SEP 07-11, 2015
CL Porto, PORTUGAL
SP BNP PARIBAS, ONR Global, Zalando, HUAWEI, Deloitte, Amazon, Xarevis, Farfetch, NOS, Machine Learning, Data Min & Knowledge, Discovery Deloitte, KNIME, ECCAI, Cliqz, Technicolor, Univ Bari Aldo Moro
DE Community detection; Spatiotemporal data; Climate index discovery;
Seasonal rainfall prediction
ID NETWORKS; AFRICA
AB Discovering climate indices-time series that summarize spatiotemporal climate patterns-is a key task in the climate science domain. In this work, we approach this task as a problem of response-guided community detection; that is, identifying communities in a graph associated with a response variable of interest. To this end, we propose a general strategy for response-guided community detection that explicitly incorporates information of the response variable during the community detection process, and introduce a graph representation of spatiotemporal data that leverages information from multiple variables.
We apply our proposed methodology to the discovery of climate indices associated with seasonal rainfall variability. Our results suggest that our methodology is able to capture the underlying patterns known to be associated with the response variable of interest and to improve its predictability compared to existing methodologies for data-driven climate index discovery and official forecasts.
C1 [Bello, Gonzalo A.; Angus, Michael; Pedemane, Navya; Harlalka, Jitendra K.; Semazzi, Fredrick H. M.; Samatova, Nagiza F.] N Carolina State Univ, Raleigh, NC 27695 USA.
[Kumar, Vipin] Univ Minnesota, Minneapolis, MN USA.
[Samatova, Nagiza F.] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Samatova, NF (reprint author), N Carolina State Univ, Raleigh, NC 27695 USA.
EM samatova@csc.ncsu.edu
NR 24
TC 0
Z9 0
U1 0
U2 2
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-23525-7; 978-3-319-23524-0
J9 LECT NOTES ARTIF INT
PY 2015
VL 9285
BP 736
EP 751
DI 10.1007/978-3-319-23525-7_45
PG 16
WC Computer Science, Artificial Intelligence; Computer Science, Information
Systems; Robotics
SC Computer Science; Robotics
GA BD9HH
UT WOS:000364655500045
ER
PT J
AU Zhang, HH
Bonnesen, PV
Hong, KL
AF Zhang, Hong-Hai
Bonnesen, Peter V.
Hong, Kunlun
TI Palladium-catalyzed Br/D exchange of arenes: selective deuterium
incorporation with versatile functional group tolerance and high
efficiency
SO ORGANIC CHEMISTRY FRONTIERS
LA English
DT Article
ID CROSS-COUPLING POLYMERIZATION; AB-TYPE MONOMERS; H/D EXCHANGE;
CONVENIENT METHOD; DEUTERATION; COMPLEXES; ARYL; ACIDS; GENERATION;
REACTIVITY
AB A facile method for introducing one or more deuterium atoms onto an aromatic nucleus via Br/D exchange with high functional group tolerance and high incorporation efficiency is disclosed. Deuterium-labeled aryl chlorides and aryl borates which could be used as substrates in cross-coupling reactions to construct more complicated deuterium-labeled compounds can also be synthesized by this method.
C1 [Zhang, Hong-Hai; Bonnesen, Peter V.; Hong, Kunlun] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Zhang, HH (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM hongkq@ornl.gov
RI Bonnesen, Peter/A-1889-2016; Zhang, Honghai/J-9829-2015; Hong,
Kunlun/E-9787-2015
OI Bonnesen, Peter/0000-0002-1397-8281; Zhang, Honghai/0000-0003-1413-8847;
Hong, Kunlun/0000-0002-2852-5111
NR 46
TC 1
Z9 1
U1 2
U2 8
PU CHINESE CHEMICAL SOC
PI TAIPEI
PA PO BOX 1-18, NANKANG, TAIPEI 115, TAIWAN
SN 2052-4129
J9 ORG CHEM FRONT
JI Org. Chem. Front.
PY 2015
VL 2
IS 9
BP 1071
EP 1075
DI 10.1039/c5qo00181a
PG 5
WC Chemistry, Organic
SC Chemistry
GA CV7JV
UT WOS:000364449800014
ER
PT S
AU Elmore, R
Fearey, B
AF Elmore, Royal
Fearey, Bryan
BE Zaaiman, J
Leenen, L
TI Examination of the United States Nuclear Industry Approach to Critical
Infrastructure Protection: Applicability to Improved Industry-Wide
Network Cyber Security
SO PROCEEDINGS OF THE 10TH INTERNATIONAL CONFERENCE ON CYBER WARFARE AND
SECURITY (ICCWS-2015)
SE Proceedings of the International Conference on Information Warfare and
Security
LA English
DT Proceedings Paper
CT 10th International Conference on Cyber Warfare and Security (ICCWS)
CY MAR 24-25, 2015
CL Univ Venda, SOUTH AFRICA
SP Council Sci & Ind Res
HO Univ Venda
DE nuclear; nuclear industry; critical infrastructure; cybersecurity;
information sharing
AB Since its foundation the nuclear field straddled the public and private spheres. The United States Nuclear Regulatory Commission (NRC) was created in 1975 to regulate civilian nuclear power and technology. After the 1979 Three Mile Island accident the nuclear industry recognized safety culture improvement necessities. In 1979 the Institute of Nuclear Power Operations (INPO) was founded to curtail severe reputational risks from underperforming nuclear operators. The combination of mandatory NRC regulations and voluntary industry standards recognized by INPO created a competitive environment for implementing best safety practices. Through INPO the nuclear industry demonstrates it is proactively meeting NRC expectations, but in a business conducive manner. The strong cyber defense orientation of the nuclear industry is a contemporary example of this arrangement. In mid-February 2014 the National Institute of Standards and Technology released its Executive Order 13636 mandated Framework for Improving Critical Infrastructure Cybersecurity. Yet, in 2002 INPO was already taking cyber defense assessment and training measures. In Washington, DC the February 2014 Bipartisan Policy Center cited the nuclear industry forward thinking on cyber security. One of the Bipartisan Policy Center Electric Grid Cybersecurity Initiative co-chairs is Michael Hayden, former Central Intelligence Agency and National Security Agency director. The unique nuclear industry aspects of insurance, regulation, information sharing, and other areas provides policy suggestions for strengthening American critical infrastructure cyber security. The paper breaks down several distinctive technical and programmatic features of the nuclear industry for critical infrastructure cyber security and their associated economic, social, and trust issues.
C1 [Elmore, Royal] Texas A&M Univ, College Stn, TX 77843 USA.
[Elmore, Royal; Fearey, Bryan] Los Alamos Natl Lab, Los Alamos, NM USA.
RP Elmore, R (reprint author), Texas A&M Univ, College Stn, TX 77843 USA.
EM relmore@tamu.edu; bfearey@lanl.gov
NR 21
TC 0
Z9 0
U1 1
U2 2
PU ACAD CONFERENCES LTD
PI NR READING
PA CURTIS FARM, KIDMORE END, NR READING, RG4 9AY, ENGLAND
SN 2048-9889
BN 978-1-910309-97-1
J9 PR INT CONF INF WAR
PY 2015
BP 86
EP 94
PG 9
WC Computer Science, Theory & Methods
SC Computer Science
GA BD9FQ
UT WOS:000364594500012
ER
PT J
AU Zhang, JC
Xu, F
Hong, Y
Xiong, QG
Pan, JM
AF Zhang, Jingchao
Xu, Fei
Hong, Yang
Xiong, Qingang
Pan, Jianming
TI A comprehensive review on the molecular dynamics simulation of the novel
thermal properties of graphene
SO RSC Advances
LA English
DT Review
ID CHEMICAL FUNCTIONALIZATION; MULTILAYER GRAPHENE; MONOLAYER GRAPHENE;
LAYER-GRAPHENE; RECTIFICATION; TRANSPORT; CONDUCTIVITY; CONDUCTANCE;
NANORIBBONS; INTERFACE
AB This review summarizes state-of-the-art progress in the molecular dynamics (MD) simulation of the novel thermal properties of graphene. The novel thermal properties of graphene, which include anisotropic thermal conductivity, decoupled phonon thermal transport, thermal rectification and tunable interfacial thermal conductance, have attracted enormous interest in the development of next-generation nano-devices. Molecular dynamics simulation is one of the main approaches in numerical simulation of the novel thermal properties of graphene. In this paper, the widely used potentials of MD for modeling the novel thermal properties of graphene are described first. Then MD simulations of anisotropic thermal conductivity, decoupled phonon thermal transport, thermal rectification and tunable interfacial thermal conductance are discussed. Finally, the paper concludes with highlights on both the current status and future directions of the MD simulation of the novel thermal properties of graphene.
C1 [Zhang, Jingchao] Univ Nebraska, Holland Comp Ctr, Lincoln, NE 68588 USA.
[Xu, Fei] Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA.
[Hong, Yang] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA.
[Xiong, Qingang] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Pan, Jianming] Jiangsu Univ, Sch Chem & Chem Engn, Zhenjiang 212013, Peoples R China.
RP Xiong, QG (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
EM xiongq@ornl.gov; zhenjiangpjm@126.com
OI Zhang, Jingchao/0000-0001-5289-6062
NR 97
TC 7
Z9 7
U1 29
U2 48
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 2015
VL 5
IS 109
BP 89415
EP 89426
DI 10.1039/c5ra18579c
PG 12
WC Chemistry, Multidisciplinary
SC Chemistry
GA CV1WD
UT WOS:000364047900009
ER
PT J
AU Adhikari, SP
Dean, H
Hood, ZD
Peng, R
More, KL
Ivanov, I
Wu, ZL
Lachgar, A
AF Adhikari, Shiba P.
Dean, Hunter
Hood, Zachary D.
Peng, Rui
More, Karren L.
Ivanov, Ilia
Wu, Zili
Lachgar, Abdou
TI Visible-light-driven Bi2O3/WO3 composites with enhanced photocatalytic
activity
SO RSC Advances
LA English
DT Article
ID HYDROTHERMAL SYNTHESIS; HYDROGEN GENERATION; RHODAMINE-B; WATER;
SEMICONDUCTOR; IRRADIATION; DEGRADATION; SHELL; WO3; PERFORMANCE
AB Semiconductor heterojunctions (composites) have been shown to be effective photocatalytic materials to overcome the drawbacks of low photocatalytic efficiency that results from electron-hole recombination and narrow photo-response range. A novel visible-light-driven Bi2O3/WO3 composite photocatalyst was prepared by hydrothermal synthesis. The composite was characterized by scanning transmission electron microscopy (STEM), scanning electron microscopy (SEM), powder X-ray diffraction (PXRD), X-ray photoelectron spectroscopy (XPS), Brunauer-Emmett-Teller (BET) surface area, Raman spectroscopy, photoluminescence spectroscopy (PL) and electrochemical impedance spectroscopy (EIS) to better understand the structures, compositions, morphologies and optical properties. Bi2O3/WO3 heterojunction was found to exhibit significantly higher photocatalytic activity towards the decomposition of Rhodamine B (RhB) and 4-nitroaniline (4-NA) under visible light irradiation compared to that of Bi2O3 and WO3. A tentative mechanism for the enhanced photocatalytic activity of the heterostructured composite is discussed based on observed activity, band position calculations, photoluminescence, and electrochemical impedance data. The present study provides a new strategy for the design of composite materials with enhanced visible light photocatalytic performance.
C1 [Adhikari, Shiba P.; Dean, Hunter; Lachgar, Abdou] Wake Forest Univ, Dept Chem, Winston Salem, NC 27109 USA.
[Adhikari, Shiba P.; Lachgar, Abdou] Wake Forest Univ, Ctr Energy Environm & Sustainabil, Winston Salem, NC 27109 USA.
[Hood, Zachary D.; Peng, Rui; More, Karren L.; Ivanov, Ilia; Wu, Zili] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Lachgar, A (reprint author), Wake Forest Univ, Dept Chem, Winston Salem, NC 27109 USA.
EM lachgar@wfu.edu
RI More, Karren/A-8097-2016; Peng, Rui/J-3781-2016
OI More, Karren/0000-0001-5223-9097; Peng, Rui/0000-0002-1686-9574
FU Phase II Triad Interuniversity Project (TIP)
FX A portion of this research including the STEM, UV-Vis-DRS, Raman and PL
was conducted at the Center for Nanophase Materials Sciences, which is a
DOE Office of Science User Facility. The authors would like to thank Dr
Corey Hewitt, Wake Forest University, Department of Physics, for his
support in collecting XPS data. The authors gratefully acknowledge John
Reynolds and Anna "Osterholm for providing access to their potentiostat
for EIS measurements. Support from Phase II Triad Interuniversity
Project (TIP) is acknowledged.
NR 61
TC 5
Z9 5
U1 5
U2 27
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 2015
VL 5
IS 111
BP 91094
EP 91102
DI 10.1039/c5ra13579f
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CV1ZP
UT WOS:000364057000002
ER
PT J
AU Pandya, A
Tripathi, A
Purohit, R
Singh, S
Nandasiri, MI
Karakoti, A
Singh, SP
Shanker, R
AF Pandya, Alok
Tripathi, Apritam
Purohit, Rahul
Singh, Sanjay
Nandasiri, Manjula I.
Karakoti, Ajay
Singh, Surinder P.
Shanker, Rishi
TI Fluorescent magnesium nanocomplex in a protein scaffold for cell nuclei
imaging applications
SO RSC Advances
LA English
DT Article
ID QUANTUM DOTS; GOLD NANOCLUSTERS; BIOLOGICAL APPLICATIONS; NANOPARTICLES;
EMISSION; CLUSTERS; GREEN; RNA
AB Herein, we report a facile strategy for the synthesis of a water-soluble ultra-fine blue-green emitting fluorescent magnesium nanoparticle-protein complex (MgNC). This MgNC is demonstrated to exhibit excellent photostability and biocompatibility. It was also observed that MgNCs stain cell nuclei with high specificity.
C1 [Pandya, Alok; Tripathi, Apritam; Purohit, Rahul; Singh, Sanjay; Karakoti, Ajay; Shanker, Rishi] Ahmedabad Univ, Sch Sci & Technol, Inst Life Sci, Ahmadabad 380009, Gujarat, India.
[Karakoti, Ajay] Ahmedabad Univ, Sch Sci & Technol, Inst Engn & Technol, Ahmadabad 380009, Gujarat, India.
[Singh, Surinder P.] Natl Phys Lab, New Delhi 110012, India.
[Nandasiri, Manjula I.] PNNL, Environm & Mol Sci Lab, Richland, WA 99354 USA.
RP Shanker, R (reprint author), Ahmedabad Univ, Sch Sci & Technol, Inst Life Sci, Ahmadabad 380009, Gujarat, India.
EM singh.uprm@gmail.com; rishi.shanker@ahduni.edu.in
OI Pandya, Alok/0000-0003-0768-5770; Singh, Surinder P./0000-0001-9638-7673
FU CENTRA from Gujarat Institute Chemical Technology, Ahmedabad, India
[ILS/GICT/2013/003]; Indo-US Science and Technology Forum
(IUSSTF/JC-Nanomedicine for Head & Neck Cancer), New Delhi; Office of
Biological and Environmental Research; IIT madras
[CHY1112276DSTXTPRA/R27071]
FX This work was supported by the grant CENTRA from Gujarat Institute
Chemical Technology, Ahmedabad, India (Grant No.: ILS/GICT/2013/003) and
the Indo-US Science and Technology Forum (IUSSTF/JC-Nanomedicine for
Head & Neck Cancer/34-2012/2013-14), New Delhi. XPS characterization was
performed using EMSL, a DOE Office of Science User Facility sponsored by
the Office of Biological and Environmental Research and located at
Pacific Northwest National Laboratory. The fellowship of R. Purohit is
supported by IIT madras (Gr. No.: CHY1112276DSTXTPRA/R27071).
NR 33
TC 1
Z9 1
U1 8
U2 10
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 2015
VL 5
IS 114
BP 94236
EP 94240
DI 10.1039/c5ra18450a
PG 5
WC Chemistry, Multidisciplinary
SC Chemistry
GA CV2FZ
UT WOS:000364073700065
ER
PT J
AU Bochev, P
Perego, M
Peterson, K
AF Bochev, P.
Perego, M.
Peterson, K.
TI FORMULATION AND ANALYSIS OF A PARAMETER-FREE STABILIZED FINITE ELEMENT
METHOD
SO SIAM JOURNAL ON NUMERICAL ANALYSIS
LA English
DT Article
DE advection-diffusion; stabilization; Scharfetter-Gummel upwinding; finite
elements; edge elements
ID EQUATIONS; SUPG
AB We present and study a parameter-free stabilized finite element method for the scalar advection-diffusion equation. Edge element lifting of diffusive edge fluxes defines the stabilization. The amount of edge diffusion varies with the edge Peclet number and adapts to solution features without mesh-dependent parameters. We prove that the method is first-order accurate in the advective limit. Numerical studies confirm the theoretical estimates.
C1 [Bochev, P.; Perego, M.; Peterson, K.] Sandia Natl Labs, Computat Math, Albuquerque, NM 87185 USA.
RP Bochev, P (reprint author), Sandia Natl Labs, Computat Math, POB 5800, Albuquerque, NM 87185 USA.
EM pbboche@sandia.gov; mperego@sandia.gov; kjpeter@sandia.gov
FU Advanced Scientific Computing Research program of the DoE Office of
Science; ASC program of the NNSA Sandia National Laboratories; U.S.
Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX The authors' research was supported by the Advanced Scientific Computing
Research program of the DoE Office of Science and the ASC program of the
NNSA 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 23
TC 2
Z9 2
U1 0
U2 1
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 0036-1429
EI 1095-7170
J9 SIAM J NUMER ANAL
JI SIAM J. Numer. Anal.
PY 2015
VL 53
IS 5
BP 2363
EP 2388
DI 10.1137/14096284X
PG 26
WC Mathematics, Applied
SC Mathematics
GA CV7MA
UT WOS:000364456100012
ER
PT J
AU Sargsyan, K
Rizzi, F
Mycek, P
Safta, C
Morris, K
Najm, H
Le Maitre, O
Knio, O
Debusschere, B
AF Sargsyan, Khachik
Rizzi, Francesco
Mycek, Paul
Safta, Cosmin
Morris, Karla
Najm, Habib
Le Maitre, Olivier
Knio, Omar
Debusschere, Bert
TI FAULT RESILIENT DOMAIN DECOMPOSITION PRECONDITIONER FOR PDES
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE domain decomposition; fault resilience; l(1) minimization
ID SCHWARZ-METHOD; TOLERANCE; ACCELERATION; CHALLENGES; ALGORITHMS; SYSTEMS
AB The move towards extreme-scale computing platforms challenges scientific simulations in many ways. Given the recent tendencies in computer architecture development, one needs to reformulate legacy codes in order to cope with large amounts of communication, system faults, and requirements of low-memory usage per core. In this work, we develop a novel framework for solving PDEs via domain decomposition that reformulates the solution as a state of knowledge with a probabilistic interpretation. Such reformulation allows resiliency with respect to potential faults without having to apply fault detection, avoids unnecessary communication, and is generally well-suited for rigorous uncertainty quantification studies that target improvements of predictive fidelity of scientific models. We demonstrate our algorithm for one-dimensional PDE examples where artificial faults have been implemented as bit flips in the binary representation of subdomain solutions.
C1 [Sargsyan, Khachik; Rizzi, Francesco; Safta, Cosmin; Morris, Karla; Najm, Habib; Debusschere, Bert] Sandia Natl Labs, Livermore, CA 94550 USA.
[Mycek, Paul; Knio, Omar] Duke Univ, Dept Mech Engn & Mat Sci, Durham, NC USA.
[Le Maitre, Olivier] CNRS, Lab Informat Mecan & Sci Ingn, LIMSI, F-91405 Orsay, France.
RP Sargsyan, K (reprint author), Sandia Natl Labs, 7011 East Ave,MS 9051, Livermore, CA 94550 USA.
EM ksargsy@sandia.gov; fnrizzi@sandia.gov; paul.mycek@duke.edu;
csafta@sandia.gov; knmorri@sandia.gov; hnnajm@sandia.gov; olm@limsi.fr;
omar.knio@duke.edu; bjdebus@sandia.gov
RI Le Maitre, Olivier/D-8570-2011;
OI Le Maitre, Olivier/0000-0002-3811-7787; Mycek, Paul/0000-0002-6919-112X
FU U.S. Department of Energy, Office of Science, Office of Advanced
Scientific Computing Research [13-016717]; U.S. Department of Energy's
National Nuclear Security Administration [DE-AC04-94AL85000]
FX This work is supported by the U.S. Department of Energy, Office of
Science, Office of Advanced Scientific Computing Research, under Award
13-016717. 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 44
TC 3
Z9 3
U1 0
U2 3
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1064-8275
EI 1095-7197
J9 SIAM J SCI COMPUT
JI SIAM J. Sci. Comput.
PY 2015
VL 37
IS 5
BP A2317
EP A2345
DI 10.1137/15M1014474
PG 29
WC Mathematics, Applied
SC Mathematics
GA CV7MH
UT WOS:000364457000008
ER
PT J
AU Stoyanov, M
Webster, C
AF Stoyanov, Miroslav
Webster, Clayton
TI NUMERICAL ANALYSIS OF FIXED POINT ALGORITHMS IN THE PRESENCE OF HARDWARE
FAULTS
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE fault tolerance; resilience; fixed point method
ID TOLERANCE
AB The exponential growth of computational power of the extreme scale machines over the past few decades has led to a corresponding decrease in reliability and a sharp increase of the frequency of hardware faults. Our research focuses on the mathematical challenges presented by the silent hardware faults; i.e., faults that can perturb the result of computations in an inconspicuous way. Using the approach of selective reliability, we present an analytic fault mode that can be used to study the resilience properties of a numerical algorithm. We apply our approach to the classical fixed point iteration and demonstrate that in the presence of hardware faults, the classical method fails to converge in expectation. We preset a modified resilient algorithm that detects and rejects faults resulting in error with large magnitude, while small faults are negated by the natural self-correcting properties of the algorithm. We show that our method is convergent (in first and second statistical moments) even in the presence of silent hardware faults.
C1 [Stoyanov, Miroslav; Webster, Clayton] Oak Ridge Natl Lab, Dept Computat & Appl Math, Oak Ridge, TN 37831 USA.
RP Stoyanov, M (reprint author), Oak Ridge Natl Lab, Dept Computat & Appl Math, Oak Ridge, TN 37831 USA.
EM stoyanovmk@ornl.gov; webstercg@ornl.gov
OI Webster, Clayton/0000-0002-1375-0359
FU U.S. Department of Energy, Office of Science, Office of Advanced
Scientific Computing Research, Applied Mathematics program [ERKJ245]
FX This material is based upon work supported by the U.S. Department of
Energy, Office of Science, Office of Advanced Scientific Computing
Research, Applied Mathematics program under grant ERKJ245.
NR 26
TC 1
Z9 1
U1 0
U2 0
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1064-8275
EI 1095-7197
J9 SIAM J SCI COMPUT
JI SIAM J. Sci. Comput.
PY 2015
VL 37
IS 5
BP C532
EP C553
DI 10.1137/140991406
PG 22
WC Mathematics, Applied
SC Mathematics
GA CV7MH
UT WOS:000364457000016
ER
PT J
AU Bank, R
Falgout, R
Jones, T
Manteuffel, TA
Mccormick, SF
Ruge, JW
AF Bank, R.
Falgout, R.
Jones, T.
Manteuffel, T. A.
Mccormick, S. F.
Ruge, J. W.
TI ALGEBRAIC MULTIGRID DOMAIN AND RANGE DECOMPOSITION (AMG-DD/AMG-RD)
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE iterative methods; multigrid; algebraic multigrid; parallel;
scalability; domain decomposition
ID PARALLEL; PARADIGM; SOLVER
AB In modern large-scale supercomputing applications, algebraic multigrid (AMG) is a leading choice for solving matrix equations. However, the high cost of communication relative to that of computation is a concern for the scalability of traditional implementations of AMG on emerging architectures. This paper introduces two new algebraic multilevel algorithms, algebraic multigrid domain decomposition (AMG-DD) and algebraic multigrid range decomposition (AMG-RD), that replace traditional AMG V-cycles with a fully overlapping domain decomposition approach. While the methods introduced here are similar in spirit to the geometric methods developed by Brandt and Diskin [Multigrid solvers on decomposed domains, in Domain Decomposition Methods in Science and Engineering, Contemp. Math. 157, AMS, Providence, RI, 1994, pp. 135-155], Mitchell [Electron. Trans. Numer. Anal., 6 (1997), pp. 224-233], and Bank and Holst [SIAM J. Sci. Comput., 22 (2000), pp. 1411-1443], they differ primarily in that they are purely algebraic: AMG-RD and AMG-DD trade communication for computation by forming global composite "grids" based only on the matrix, not the geometry. (As is the usual AMG convention, "grids" here should be taken only in the algebraic sense, regardless of whether or not it corresponds to any geometry.) Another important distinguishing feature of AMG-RD and AMG-DD is their novel residual communication process that enables effective parallel computation on composite grids, avoiding the all-to-all communication costs of the geometric methods. The main purpose of this paper is to study the potential of these two algebraic methods as possible alternatives to existing AMG approaches for future parallel machines. To this end, this paper develops some theoretical properties of these methods and reports on serial numerical tests of their convergence properties over a spectrum of problem parameters.
C1 [Bank, R.] Univ Calif San Diego, Dept Math, La Jolla, CA 92093 USA.
[Falgout, R.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA.
[Jones, T.; Manteuffel, T. A.; Mccormick, S. F.; Ruge, J. W.] Univ Colorado, Dept Appl Math, Boulder, CO 80309 USA.
RP Bank, R (reprint author), Univ Calif San Diego, Dept Math, La Jolla, CA 92093 USA.
EM rbank@ucsd.edu; rfalgout@llnl.gov; tobias.jones@colorado.edu;
tmanteuf@colorado.edu; stevem@colorado.edu; jruge@colorado.edu
NR 16
TC 0
Z9 0
U1 1
U2 3
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1064-8275
EI 1095-7197
J9 SIAM J SCI COMPUT
JI SIAM J. Sci. Comput.
PY 2015
VL 37
IS 5
BP S113
EP S136
DI 10.1137/140974717
PG 24
WC Mathematics, Applied
SC Mathematics
GA CV7MH
UT WOS:000364457000025
ER
PT J
AU Ketelsen, C
Manteuffel, T
Schroder, JB
AF Ketelsen, C.
Manteuffel, T.
Schroder, J. B.
TI LEAST-SQUARES FINITE ELEMENT DISCRETIZATION OF THE NEUTRON TRANSPORT
EQUATION IN SPHERICAL GEOMETRY
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE neutron transport; finite element; least-squares; algebraic multigrid
ID SMOOTHED AGGREGATION; INTERPOLATION; DIFFUSION; FRAMEWORK; SOLVERS;
SYSTEMS
AB The main focus of this paper is the numerical solution of the steady-state, monoenergetic Boltzmann transport equation for neutral particles through mixed material media in a spherically symmetric geometry. Standard solution strategies, like the discrete ordinates method, may lead to nonphysical approximate solutions. In particular, a point source at the center of the sphere yields undesirable ray effects. Posing the problem in spherical coordinates avoids ray effects and other nonphysical numerical artifacts in the simulation process, at the cost of coupling all angles in the PDE setting. In addition, traditional finite element or finite difference techniques for spherical coordinates often yield incorrect scalar flux at the center of the sphere, known as flux dip, and oscillations near steep gradients. In this paper, a least-squares finite element method with adaptive mesh refinement is used to approximate solutions to the nonscattering, one-dimensional neutron transport equation in spherically symmetric geometry. It is shown that the resulting numerical approximations avoid flux dip and oscillations. The least-squares discretization yields a symmetric, positive definite, linear system which shares many characteristics with systems obtained from Galerkin finite element discretization of totally anisotropic elliptic PDEs. In general, standard algebraic multigrid techniques fail to scale on non-grid-aligned anisotropies. In this paper, a new variation of smoothed aggregation is employed and shown to be essentially scalable. The effectiveness of the method is demonstrated on several mixed-media model problems.
C1 [Ketelsen, C.; Manteuffel, T.] Univ Colorado, Dept Appl Math, Boulder, CO 80309 USA.
[Schroder, J. B.] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA.
RP Ketelsen, C (reprint author), Univ Colorado, Dept Appl Math, Boulder, CO 80309 USA.
EM ketelsen@colorado.edu; tmanteuf@colorado.edu; schroder2@llnl.gov
FU U.S. Department of Energy [DE-FC02-03ER25574, DE-NA0002376]; Lawrence
Livermore National Laboratory [B568677]; National Science Foundation
[CBET-1249858]; U.S. Department of Energy, Lawrence Livermore National
Laboratory [DE-AC52-07NA27344 (LLNL-JRNL-656198)]
FX This work was performed under the auspices of the U.S. Department of
Energy under grants DE-FC02-03ER25574 and DE-NA0002376, Lawrence
Livermore National Laboratory under contract B568677, and the National
Science Foundation under grant CBET-1249858.; 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-656198).
NR 28
TC 0
Z9 0
U1 4
U2 4
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1064-8275
EI 1095-7197
J9 SIAM J SCI COMPUT
JI SIAM J. Sci. Comput.
PY 2015
VL 37
IS 5
BP S71
EP S89
DI 10.1137/140975152
PG 19
WC Mathematics, Applied
SC Mathematics
GA CV7MH
UT WOS:000364457000023
ER
PT J
AU Minion, ML
Speck, R
Bolten, M
Emmett, M
Ruprecht, D
AF Minion, M. L.
Speck, R.
Bolten, M.
Emmett, M.
Ruprecht, D.
TI INTERWEAVING PFASST AND PARALLEL MULTIGRID
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE parallel in time; PFASST; multigrid
ID DEFERRED CORRECTION METHODS; ORDINARY DIFFERENTIAL-EQUATIONS; WAVE-FORM
RELAXATION; TIME; PARAREAL
AB The parallel full approximation scheme in space and time (PFASST) introduced by Emmett and Minion in 2012 is an iterative strategy for the temporal parallelization of ODEs and discretized PDEs. As the name suggests, PFASST is similar in spirit to a space-time full approximation scheme multigrid method performed over multiple time steps in parallel. However, since the original focus of PFASST was on the performance of the method in terms of time parallelism, the solution of any spatial system arising from the use of implicit or semi-implicit temporal methods within PFASST have simply been assumed to be solved to some desired accuracy completely at each substep and each iteration by some unspecified procedure. It hence is natural to investigate how iterative solvers in the spatial dimensions can be interwoven with the PFASST iterations and whether this strategy leads to a more efficient overall approach. This paper presents an initial investigation on the relative performance of different strategies for coupling PFASST iterations with multigrid methods for the implicit treatment of diffusion terms in PDEs. In particular, we compare full accuracy multigrid solves at each substep with a small fixed number of multigrid V-cycles. This reduces the cost of each PFASST iteration at the possible expense of a corresponding increase in the number of PFASST iterations needed for convergence. Parallel efficiency of the resulting methods is explored through numerical examples.
C1 [Minion, M. L.; Emmett, M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Berkeley, CA 94720 USA.
[Speck, R.] Forschungszentrum Julich, Julich Supercomp Ctr, D-52425 Julich, Germany.
[Speck, R.; Ruprecht, D.] Univ Svizzera Italiana, Inst Computat Sci, Lugano, Switzerland.
[Bolten, M.] Berg Univ Wuppertal, Dept Math, Wuppertal, Germany.
RP Minion, ML (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Berkeley, CA 94720 USA.
EM mlminion@lbl.gov; r.speck@fz-juelich.de; bolten@math.uni-wuppertal.de;
mwemmett@lbl.gov; daniel.ruprecht@usi.ch
RI Ruprecht, Daniel/E-7564-2012
OI Ruprecht, Daniel/0000-0003-1904-2473
FU Applied Mathematics Program of the U.S. Department of Energy Office of
Advanced Scientific Computing Research [DE-AC02-05CH11231]; Julich
Supercomputing Centre (JSC) [HWU12]; Swiss National Science Foundation
(SNSF) of the Deutsche Forschungsgemeinschaft [SNF-145271]
FX These authors' work was supported by the Applied Mathematics Program of
the U.S. Department of Energy Office of Advanced Scientific Computing
Research under contract DE-AC02-05CH11231.; Computing time on JUQUEEN at
the Julich Supercomputing Centre (JSC) was provided by project HWU12.;
This author's work was supported by the Swiss National Science
Foundation (SNSF) under the lead agency agreement through the project
"ExaSolvers" (SNF-145271) within the Priority Programme 1648 "Software
for Exascale Computing" (SPPEXA) of the Deutsche Forschungsgemeinschaft.
NR 36
TC 2
Z9 2
U1 0
U2 3
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1064-8275
EI 1095-7197
J9 SIAM J SCI COMPUT
JI SIAM J. Sci. Comput.
PY 2015
VL 37
IS 5
BP S244
EP S263
DI 10.1137/14097536X
PG 20
WC Mathematics, Applied
SC Mathematics
GA CV7MH
UT WOS:000364457000031
ER
PT J
AU Vecharynski, E
Knyazev, A
AF Vecharynski, Eugene
Knyazev, Andrew
TI PRECONDITIONED LOCALLY HARMONIC RESIDUAL METHOD FOR COMPUTING INTERIOR
EIGENPAIRS OF CERTAIN CLASSES OF HERMITIAN MATRICES
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE eigenvalue; eigenvector; Hermitian; absolute value preconditioning;
linear systems
ID EIGENVALUE PROBLEMS; ALGORITHM; SYSTEMS; EIGENSOLVER; EQUATIONS
AB We propose a preconditioned locally harmonic residual (PLHR) method for computing several interior eigenpairs of a generalized Hermitian eigenvalue problem, without traditional spectral transformations, matrix factorizations, or inversions. PLHR is based on a short-term recurrence, easily extended to a block form, computing eigenpairs simultaneously. PLHR can take advantage of Hermitian positive definite preconditioning, e.g., based on an approximate inverse of an absolute value of a shifted matrix, introduced in [E. Vecharynski and A. V. Knyazev, SIAM J. Sci. Comput., 35 (2013), pp. A696-A718]. Our numerical experiments demonstrate that PLHR is efficient and robust for certain classes of large-scale interior eigenvalue problems, involving Laplacian and Hamiltonian operators, especially if memory requirements are tight.
C1 [Vecharynski, Eugene] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
[Knyazev, Andrew] Mitsubishi Elect Res Labs, Cambridge, MA 02139 USA.
RP Vecharynski, E (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
EM eugene.vecharynski@gmail.com; knyazev@merl.com
RI Knyazev, Andrew/H-2274-2011
OI Knyazev, Andrew/0000-0002-1635-3711
NR 42
TC 4
Z9 4
U1 0
U2 2
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1064-8275
EI 1095-7197
J9 SIAM J SCI COMPUT
JI SIAM J. Sci. Comput.
PY 2015
VL 37
IS 5
BP S3
EP S29
DI 10.1137/14098048X
PG 27
WC Mathematics, Applied
SC Mathematics
GA CV7MH
UT WOS:000364457000020
ER
PT B
AU Christensen, AM
Smith, VA
AF Christensen, Angi M.
Smith, Victoria A.
BE Passalacqua, NV
Rainwater, CW
TI Blast trauma
SO Skeletal Trauma Analysis: Case Studies in Context
LA English
DT Article; Book Chapter
ID RIB FRACTURE; INJURIES; BOMBINGS; EXPLOSIONS; OUTCOMES; BUS
C1 [Christensen, Angi M.] Fed Bur Invest Lab, Quantico, VA 22135 USA.
[Smith, Victoria A.] Oak Ridge Associated Univ, Oak Ridge, TN 37831 USA.
RP Christensen, AM (reprint author), Fed Bur Invest Lab, Quantico, VA 22135 USA.
NR 24
TC 0
Z9 0
U1 1
U2 1
PU JOHN WILEY & SONS LTD
PI CHICHESTER
PA THE ATRIUM, SOUTHERN GATE, CHICHESTER PO19 8SQ, WEST SUSSEX, ENGLAND
BN 978-1-118-38421-3; 978-1-118-38422-0
PY 2015
BP 167
EP 176
D2 10.1002/9781118384213
PG 10
WC Chemistry, Analytical; Medicine, Legal
SC Chemistry; Legal Medicine
GA BD6YE
UT WOS:000362682400013
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI THEORY OF INELASTIC SCATTERING AND ABSORPTION OF X-RAYS Introduction
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Editorial Material; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 1
EP 4
PG 4
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500002
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI Background
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Article; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 5
EP 29
PG 25
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500003
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI THEORY OF INELASTIC SCATTERING AND ABSORPTION OF X-RAYS Preface
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Editorial Material; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP VII
EP +
PG 5
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500001
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI Tensor algebra
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Article; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 30
EP 60
PG 31
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500004
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI Group theory
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Article; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 61
EP 75
PG 15
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500005
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI Many-body effects I: Coulomb interactions
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Article; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 76
EP 103
PG 28
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500006
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI The scattering amplitude
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Article; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 104
EP 127
PG 24
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500007
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI Many-body effects II: Solid-state effects
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Article; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 128
EP 157
PG 30
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500008
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI X-ray absorption and resonant X-ray scattering
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Article; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 158
EP 179
PG 22
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500009
ER
PT J
AU Van Veenendaal, M
AF Van Veenendaal, Michel
BA VanVeenendaal, M
BF VanVeenendaal, M
TI Nonresonant and resonant inelastic X-ray scattering
SO Theory of Inelastic Scattering and Absorption of X-rays
LA English
DT Article; Book Chapter
C1 [Van Veenendaal, Michel] No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
[Van Veenendaal, Michel] Argonne Natl Lab, Adv Photon Source, Argonne, IL 60439 USA.
RP Van Veenendaal, M (reprint author), No Illinois Univ, Dept Phys, De Kalb, IL 60115 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA THE PITT BUILDING, TRUMPINGTON ST, CAMBRIDGE CB2 1RP, CAMBS, ENGLAND
BN 978-1-107-03355-9
PY 2015
BP 180
EP 224
PG 45
WC Physics, Condensed Matter
SC Physics
GA BD7AZ
UT WOS:000362832500010
ER
PT J
AU Barter, GE
Tamor, MA
Manley, DK
West, TH
AF Barter, Garrett E.
Tamor, Michael A.
Manley, Dawn K.
West, Todd H.
TI Implications of Modeling Range and Infrastructure Barriers to Adoption
of Battery Electric Vehicles
SO TRANSPORTATION RESEARCH RECORD
LA English
DT Article
ID ALTERNATIVE-FUEL VEHICLES; NATURAL-GAS; ACCEPTANCE; DEMAND; POLICY
AB Compared with traditional vehicles, light-duty battery electric vehicles (BEVs) currently have price premiums and noncost limitations, such as reduced range, sparse public recharging infrastructure, and long recharge times. These additional limitations can be captured in different ways in a consumer choice model. Three approaches are implemented to noncost barrier modeling, and results are compared. A penalty approach quantifies limitations as additional costs to the consumer, and two threshold approaches determine BEY suitability by the frequency that daily driving distance exceeds the vehicle range. GPS-based trip data are used to form ensemble distributions of low-, medium-, and high-intensity driving distances to support the analysis. All approaches show limited (5%) adoption of BEVs by 2050, and the BEV mileage fraction trails the stock fraction because of the use of substitute vehicles for high-mileage trips and adoption biased toward lower driving intensity segments. In fact, a majority of the electrified miles driven stem from plug-in hybrid electric vehicles, not BEVs. Of the BEVs, the powertrains offering 150- to 250-mi ranges are responsible for more than 50% of sales. Results also hint that longer-range BEVs act as primary household vehicles, but lower-range BEVs serve as secondary household vehicles. A parametric exploration shows that mechanisms to mitigate the hardship of the noncost barriers can significantly increase adoption rates but that reducing battery price alone does not. However, these mechanisms can be different for different modeling approaches.
C1 [Barter, Garrett E.; Manley, Dawn K.; West, Todd H.] Sandia Natl Labs, Livermore, CA 94551 USA.
[Tamor, Michael A.] Ford Motor Co, Dearborn, MI 48121 USA.
RP Barter, GE (reprint author), Sandia Natl Labs, POB 969, Livermore, CA 94551 USA.
EM gbarter@alum.mit.edu
FU Department of Energy
FX The authors thank Rebecca Levinson for her early contributions to the
analysis and framing of the study. This material was based on work
supported by the 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.
NR 28
TC 0
Z9 0
U1 3
U2 3
PU NATL ACAD SCIENCES
PI WASHINGTON
PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA
SN 0361-1981
EI 2169-4052
J9 TRANSPORT RES REC
JI Transp. Res. Record
PY 2015
IS 2502
BP 80
EP 88
DI 10.3141/2502-10
PG 9
WC Engineering, Civil; Transportation; Transportation Science & Technology
SC Engineering; Transportation
GA CV9PD
UT WOS:000364618200011
ER
PT J
AU Gao, ZM
LaClair, TJ
Smith, DE
Daw, CS
AF Gao, Zhiming
LaClair, Tim J.
Smith, David E.
Daw, C. Stuart
TI Exploring Fuel-Saving Potential of Long-Haul Truck Hybridization
SO TRANSPORTATION RESEARCH RECORD
LA English
DT Article
AB Comparisons are reported on the simulated fuel economy for parallel, series, and dual-mode hybrid electric long-haul trucks, in addition to a conventional powertrain configuration, powered by a commercial 2010-compliant 15-L diesel engine over a freeway-dominated heavy-duty truck driving cycle. The driving cycle was obtained by measurement during normal driving conditions. The results indicated that both parallel and dual-mode hybrid powertrains were capable of improving fuel economy by 7% to 8%. However, there was no significant fuel economy benefit for the series hybrid truck because of internal inefficiencies in energy exchange. When reduced aerodynamic drag and tire rolling resistance were combined with hybridization, there was a synergistic fuel economy benefit for appropriate hybrids that increased the fuel economy benefit to more than 15%. Long-haul hybrid trucks with reduced aerodynamic drag and rolling resistance offered lower peak engine loads, better kinetic energy recovery, and reduced average engine power demand. Thus, it is expected that hybridization with load reduction technologies offers important potential fuel energy savings for future long-haul trucks.
C1 [Gao, Zhiming; LaClair, Tim J.; Daw, C. Stuart] Oak Ridge Natl Lab, Natl Transportat Res Ctr, Knoxville, TN 37932 USA.
[Smith, David E.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Gao, ZM (reprint author), Oak Ridge Natl Lab, Natl Transportat Res Ctr, 2360 Cherahala Blvd, Knoxville, TN 37932 USA.
EM gaoz@ornl.gov
OI Gao, Zhiming/0000-0002-7139-7995
FU U.S. Department of Energy's Office of Vehicle Technologies
FX This project was sponsored by the U.S. Department of Energy's Office of
Vehicle Technologies. The authors recognize their colleagues for
assistance and suggestions.
NR 23
TC 1
Z9 1
U1 2
U2 4
PU NATL ACAD SCIENCES
PI WASHINGTON
PA 2101 CONSTITUTION AVE NW, WASHINGTON, DC 20418 USA
SN 0361-1981
EI 2169-4052
J9 TRANSPORT RES REC
JI Transp. Res. Record
PY 2015
IS 2502
BP 99
EP 107
DI 10.3141/2502-12
PG 9
WC Engineering, Civil; Transportation; Transportation Science & Technology
SC Engineering; Transportation
GA CV9PD
UT WOS:000364618200013
ER
PT S
AU Hentschinski, M
AF Hentschinski, Martin
GP IOP
TI Proton structure functions at small x
SO XIV MEXICAN WORKSHOP ON PARTICLES AND FIELDS
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 14th Mexican Workshop on Particles and Fields (MWPF)
CY NOV 24-29, 2013
CL Oaxaca, MEXICO
SP Mexican Phys Soc, Div Particles & Fields, Univ Guanajuato
ID DEEP-INELASTIC-SCATTERING; POLARIZED PARTON DISTRIBUTIONS; 3-LOOP
SPLITTING FUNCTIONS; HIGH-ENERGY COLLISIONS; FREE GAUGE-THEORIES;
LEADING ORDER; QUANTUM-CHROMODYNAMICS; 2ND-ORDER CONTRIBUTIONS;
ANOMALOUS DIMENSIONS; WILSON COEFFICIENT
AB Proton structure functions are measured in electron-proton collision through inelastic scattering of virtual photons with virtuality Q on protons; x denotes the momentum fraction carried by the struck parton. Proton structure functions are currently described with excellent accuracy in terms of scale dependent parton distribution functions, defined in terms of collinear factorization and DGLAP evolution in Q. With decreasing x however, parton densities increase and are ultimately expected to saturate. In this regime DGLAP evolution will finally break down and non-linear evolution equations w.r.t x are expected to take over. In the first part of the talk we present recent result on an implementation of physical DGLAP evolution. Unlike the conventional description in terms of parton distribution functions, the former describes directly the Q dependence of the measured structure functions. It is therefore physical insensitive to factorization scheme and scale ambiguities. It therefore provides a more stringent test of DGLAP evolution and eases the manifestation of (non-linear) small x effects. It however requires a precise measurement of both structure functions F2 and FL, which will be only possible at future facilities, such as an Electron Ion Collider. In the second part we present a recent analysis of the small x region of the combined HERA data on the structure function F2. We demonstrate that (linear) next-to-leading order BFKL evolution describes the effective Pomeron intercept, determined from the combined HERA data, once a resummation of collinear enhanced terms is included and the renormalization scale is fixed using the BLM optimal scale setting procedure. We also provide a detailed description of the Q and x dependence of the full structure functions F2 in the small x region, as measured at HERA. Predictions for the structure function FL are found to be in agreement with the existing HERA data.
C1 Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Hentschinski, M (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
EM hentsch@bnl.gov
NR 92
TC 0
Z9 0
U1 0
U2 1
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 651
AR 012011
DI 10.1088/1742-6596/651/1/012011
PG 22
WC Physics, Particles & Fields
SC Physics
GA BD9FE
UT WOS:000364552600011
ER
PT J
AU Popolan-Vaida, DM
Liu, CL
Nah, T
Wilson, KR
Leone, SR
AF Popolan-Vaida, Denisia M.
Liu, Chen-Lin
Nah, Theodora
Wilson, Kevin R.
Leone, Stephen R.
TI Reaction of Chlorine Molecules with Unsaturated Submicron Organic
Particles
SO ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH
IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
LA English
DT Article
DE Reaction Kinetics; Reactive Uptake Coefficient; Aerosols; Unsaturated
Fatty Acids; Squalene
ID OH-INITIATED OXIDATION; MARINE BOUNDARY-LAYER; HETEROGENEOUS REACTION;
SEA-SALT; ANTHROPOGENIC SOURCES; FATTY-ACIDS; GAS-PHASE; AEROSOL;
KINETICS; SQUALANE
AB The reaction of closed shell Cl-2 molecules with sub-micron droplets composed of unsaturated molecules, oleic acid (OA), linoleic acid (LA), linolenic acid (LNA), or squalene (Sqe), are investigated in an atmospheric pressure flow tube reactor in conjunction with a vacuum ultraviolet photoionization aerosol mass spectrometer and a scanning mobility particle sizer. Cl-2 is found to react with all particles, and the reactive uptake coefficients depend on the number of unsaturated reaction sites, e.g., gamma(Sqe)(Cl2) = (0.66 +/- 0.03) x 10(-4) versus gamma(OA)(Cl2) = (0.23 +/- 0.01) x 10(-4). In addition, the chemical evolution of squalene and its chlorinated products reveal that the reaction becomes slower for higher chlorinated products.
C1 [Popolan-Vaida, Denisia M.; Liu, Chen-Lin; Nah, Theodora; Leone, Stephen R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Leone, Stephen R.] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Popolan-Vaida, Denisia M.; Liu, Chen-Lin; Nah, Theodora; Wilson, Kevin R.; Leone, Stephen R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Liu, Chen-Lin] Natl Synchrotron Radiat Res Ctr, Sci Res Div, Hsinchu 30076, Taiwan.
RP Leone, SR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM srl@berkeley.edu
FU Office of Energy Research, Office of Basic Energy Sciences, Chemical
Sciences Division of the U.S. Department of Energy [DE-AC02-05CH11231];
Alexander von Humboldt Foundation
FX This work was 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. In
particular, D. M. P.-V. is grateful to the Alexander von Humboldt
Foundation for a Feodor Lynen fellowship.
NR 43
TC 0
Z9 0
U1 2
U2 2
PU WALTER DE GRUYTER GMBH
PI BERLIN
PA GENTHINER STRASSE 13, D-10785 BERLIN, GERMANY
SN 0942-9352
J9 Z PHYS CHEM
JI Z. Phys. Chemie-Int. J. Res. Phys. Chem. Chem. Phys.
PY 2015
VL 229
IS 10-12
SI SI
BP 1521
EP 1540
DI 10.1515/zpch-2015-0662
PG 20
WC Chemistry, Physical
SC Chemistry
GA CV9LP
UT WOS:000364609000004
ER
PT J
AU Unocic, RR
Baggetto, L
Veith, GM
Aguiar, JA
Unocic, KA
Sacci, RL
Dudney, NJ
More, KL
AF Unocic, Raymond R.
Baggetto, Loic
Veith, Gabriel M.
Aguiar, Jeffery A.
Unocic, Kinga A.
Sacci, Robert L.
Dudney, Nancy J.
More, Karren L.
TI Probing battery chemistry with liquid cell electron energy loss
spectroscopy
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID LITHIUM-ION BATTERIES; DIRECT VISUALIZATION; INTERPHASE FORMATION;
STRUCTURAL-CHANGES; MICROSCOPY; GROWTH; NANOPARTICLES; MECHANISMS;
OXIDES; TEM
AB We demonstrate the ability to apply electron energy loss spectroscopy (EELS) to follow the chemistry and oxidation states of LiMn2O4 and Li4Ti5O12 battery electrodes within a battery solvent. This is significant as the use and importance of in situ electrochemical cells coupled with a scanning/transmission electron microscope (S/TEM) has expanded and been applied to follow changes in battery chemistry during electrochemical cycling. We discuss experimental parameters that influence measurement sensitivity and provide a framework to apply this important analytical method to future in situ electrochemical studies.
C1 [Unocic, Raymond R.; More, Karren L.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Baggetto, Loic; Veith, Gabriel M.; Unocic, Kinga A.; Sacci, Robert L.; Dudney, Nancy J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN USA.
[Aguiar, Jeffery A.] Natl Renewable Energy Lab, Microscopy & Imaging Grp, Golden, CO USA.
RP Unocic, RR (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM unocicrr@ornl.gov
RI More, Karren/A-8097-2016; Dudney, Nancy/I-6361-2016; Baggetto,
Loic/D-5542-2017;
OI More, Karren/0000-0001-5223-9097; Dudney, Nancy/0000-0001-7729-6178;
Baggetto, Loic/0000-0002-9029-2363; Unocic, Raymond/0000-0002-1777-8228;
Aguiar, Jeffery/0000-0001-6101-4762
FU Office of Energy Efficiency and Renewable Energy, Vehicle Technologies
Program, U.S. Department of Energy (DOE); Division of Materials Sciences
and Engineering Division, Office of Basic Energy Sciences, U.S. DOE;
Fluid Interface Reactions Structures and Transport (FIRST) Center, an
Energy Frontier Research Center - Office of Basic Energy Sciences, U.S.
DOE
FX In situ TEM technique development was supported by the Office of Energy
Efficiency and Renewable Energy, Vehicle Technologies Program, U.S.
Department of Energy (DOE) (R.R.U., K.A.U., and K.L.M.). Thin film RF
magnetron sputtering and XPS measurements were supported by the Division
of Materials Sciences and Engineering Division, Office of Basic Energy
Sciences, U.S. DOE (L.B. and G.M.V.) and by the Fluid Interface
Reactions Structures and Transport (FIRST) Center, an Energy Frontier
Research Center funded by the Office of Basic Energy Sciences, U.S. DOE
(R.L.S. and N.J.D.). Microscopy was conducted as part of a user proposal
at ORNL's Center for Nanophase Materials Sciences, which is a DOE Office
of Science User Facility.
NR 37
TC 2
Z9 2
U1 8
U2 36
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 91
BP 16377
EP 16380
DI 10.1039/c5cc07180a
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CV1TC
UT WOS:000364040000020
PM 26404766
ER
PT J
AU Sung, Y
Lim, J
Koh, JH
Hill, LJ
Min, BK
Pyun, J
Char, K
AF Sung, Younghun
Lim, Jaehoon
Koh, Jai Hyun
Hill, Lawrence J.
Min, Byoung Koun
Pyun, Jeffrey
Char, Kookheon
TI Uniform decoration of Pt nanoparticles on well-defined CdSe tetrapods
and the effect of their Pt cluster size on photocatalytic H-2 generation
SO CRYSTENGCOMM
LA English
DT Article
ID HYDROGEN-PRODUCTION; SELECTIVE GROWTH; EXCITON DYNAMICS; METAL TIPS;
NANORODS; NANOCRYSTALS; NANOHETEROSTRUCTURES; HETEROSTRUCTURES;
EVOLUTION; COBALT
AB Colloidal metal-semiconductor hybrid nanocrystals are of great interest due to their synergistic effect originating from multifunctionalities within a single nanocrystal for various applications. Among them, platinum-incorporated cadmium chalcogenide hybrid nanocrystals have been studied in the field of photocatalytic water splitting. Here, we present the direct decoration of Pt nanoparticles on CdSe tetrapod sidewalls synthesized by the continuous precursor injection (CPI) method. Pt-decorated CdSe tetrapods with different Pt nanoparticle sizes were synthesized and characterized by TEM, HR-TEM, XRD and HAADF-STEM. These tetrapods were employed as photocatalysts for the photocatalytic hydrogen generation reaction. The Pt-decorated CdSe tetrapods prepared with an extremely low amount of the Pt precursor showed the highest photocatalytic H-2 generation efficiency, which is believed to be attributed to the size effect of the Pt nanoparticles decorated on the CdSe tetrapod sidewalls.
C1 [Sung, Younghun; Char, Kookheon] Seoul Natl Univ, Natl Creat Res Initiat, Ctr Intelligent Hybrids, Seoul 08826, South Korea.
[Sung, Younghun; Pyun, Jeffrey; Char, Kookheon] Seoul Natl Univ, World Class Univ WCU Program Chem Convergence Ene, Sch Chem & Biol Engn, Seoul 08826, South Korea.
[Hill, Lawrence J.; Pyun, Jeffrey] Univ Arizona, Dept Chem & Biochem, Tucson, AZ 85721 USA.
[Lim, Jaehoon] Los Alamos Natl Lab, Div Chem, Los Alamos, NM 87545 USA.
[Koh, Jai Hyun; Min, Byoung Koun] KIST, Clean Energy Res Ctr, Seoul 02792, South Korea.
RP Sung, Y (reprint author), Seoul Natl Univ, Natl Creat Res Initiat, Ctr Intelligent Hybrids, Seoul 08826, South Korea.
EM jpyun@email.arizona.edu; khchar@snu.ac.kr
FU National Research Foundation of Korea (NRF) for the National Creative
Research Initiative Center for Intelligent Hybrids [20100018290]; U.S.
Department of Energy, Office of Basic Energy Sciences, Solar
Photochemistry Program [DE-FG03-02ER15753]; National Science Foundation
[DMR-130792]
FX K. C. acknowledges the financial support from the National Research
Foundation of Korea (NRF) for the National Creative Research Initiative
Center for Intelligent Hybrids (no. 20100018290). Both K. C. and J. P.
acknowledge the World Class University Program of Chemical Convergence
for Energy & Environment (R31-10013). J. P. acknowledges the financial
support from the U.S. Department of Energy, Office of Basic Energy
Sciences, Solar Photochemistry Program (DE-FG03-02ER15753) and the
National Science Foundation (DMR-130792).
NR 39
TC 7
Z9 7
U1 6
U2 20
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 2015
VL 17
IS 44
BP 8423
EP 8427
DI 10.1039/c5ce01502b
PG 5
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA CV5WD
UT WOS:000364341200004
ER
PT J
AU Weck, PF
Kim, E
Tikare, V
Mitchell, JA
AF Weck, Philippe F.
Kim, Eunja
Tikare, Veena
Mitchell, John A.
TI Mechanical properties of zirconium alloys and zirconium hydrides
predicted from density functional perturbation theory
SO DALTON TRANSACTIONS
LA English
DT Article
ID AB-INITIO THERMODYNAMICS; HYDROGEN; PRECIPITATION; ZIRCALOY;
1ST-PRINCIPLES; EMBRITTLEMENT; DIFFRACTION; KINETICS; SYSTEM; PHASE
AB The elastic properties and mechanical stability of zirconium alloys and zirconium hydrides have been investigated within the framework of density functional perturbation theory. Results show that the lowest-energy cubic Pn (3) over barm polymorph of delta-ZrH1.5 does not satisfy all the Born requirements for mechanical stability, unlike its nearly degenerate tetragonal P4(2)/mcm polymorph. Elastic moduli predicted with the Voigt-Reuss-Hill approximations suggest that mechanical stability of alpha-Zr, Zr-alloy and Zr-hydride poly-crystalline aggregates is limited by the shear modulus. According to both Pugh's and Poisson's ratios, alpha-Zr, Zr-alloy and Zr-hydride polycrystalline aggregates can be considered ductile. The Debye temperatures predicted for gamma-ZrH, delta-ZrH1.5 and epsilon-ZrH2 are theta(D) = 299.7, 415.6 and 356.9 K, respectively, while theta(D) = 273.6, 284.2, 264.1 and 257.1 K for the alpha-Zr, Zry-4, ZIRLO and M5 matrices, i.e. suggesting that Zry-4 possesses the highest micro-hardness among Zr matrices.
C1 [Weck, Philippe F.; Tikare, Veena; Mitchell, John A.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Kim, Eunja] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA.
RP Weck, PF (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM pfweck@sandia.gov
OI , Philippe/0000-0002-7610-2893
FU Nuclear Fuel Storage and Transportation Campaign; Used Fuel Disposition
Campaign of the U.S. Department of Energy's Office of Nuclear Energy;
U.S. Department of Energy's National Nuclear Security
[DE-AC04-94AL85000]; U.S. DOE Office of Nuclear Energy's Nuclear Energy
University Program
FX Funding for this work was provided by the Nuclear Fuel Storage and
Transportation Campaign and the Used Fuel Disposition Campaign of the
U.S. Department of Energy's Office of Nuclear 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. This research was
performed using funding received from the U.S. DOE Office of Nuclear
Energy's Nuclear Energy University Program.
NR 62
TC 1
Z9 1
U1 0
U2 12
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 43
BP 18769
EP 18779
DI 10.1039/c5dt03403e
PG 11
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CV3OW
UT WOS:000364169500010
PM 26478228
ER
PT J
AU Macor, JA
Brown, JL
Cross, JN
Daly, SR
Gaunt, AJ
Girolami, GS
Janicke, MT
Kozimor, SA
Neu, MP
Olson, AC
Reilly, SD
Scott, BL
AF Macor, Joseph A.
Brown, Jessie L.
Cross, Justin N.
Daly, Scott R.
Gaunt, Andrew J.
Girolami, Gregory S.
Janicke, Michael T.
Kozimor, Stosh A.
Neu, Mary P.
Olson, Angela C.
Reilly, Sean D.
Scott, Brian L.
TI Coordination chemistry of 2,2 '-biphenylenedithiophosphinate and
diphenyldithiophosphinate with U, Np, and Pu
SO DALTON TRANSACTIONS
LA English
DT Article
ID MINOR ACTINIDE EXTRACTION; DITHIOPHOSPHINIC ACIDS; TRIVALENT
LANTHANIDES; ELECTRONIC-STRUCTURE; OCTYLPHOSPHINE OXIDE; SELECTIVE
EXTRACTION; COMPLEXES; SEPARATION; SPECTROSCOPY; LIGANDS
AB New members of the dithiophosphinic acid family of potential actinide extractants were prepared: heterocyclic 2,2'-biphenylenedithiophosphinic acids of stoichiometry HS2P(R2C12H6) (R = H or tBu). The timeand atom-efficient syntheses afforded multigram quantities of pure HS2P(R2C12H6) in reasonable yields (-60%). These compounds differed from other diaryldithiophosphinic acid extractants in that the two aryl groups were connected to one another at the ortho positions to form a 5-membered dibenzophosphole ring. These 2,2'-biphenylenedithiophosphinic acids were readily deprotonated to form S2P(R2C12H6)(1-) anions, which were crystallized as salts with tetraphenylpnictonium cations (ZPh(4)(1+); Z = P or As). Coordination chemistry between [S2P(tBu(2)C(12)H(6))](1-) and [S2P(C6H5)(2)](1-) with U, Np, and Pu was comparatively investigated. The results showed that dithiophosphinate complexes of UIV and NpIV were redox stable relative to those of UIII, whereas reactions involving PuIV gave intractable material. For instance, reactions involving UIV and NpIV generated An[S2P(tBu(2)C(12)H(6))](4) and An[S2P(C6H5)(2)](4) whereas reactions between PuIV and [S2P(C6H5)(2)](1-) generated a mixture of products from which we postulated a transient PuIII species based on UV-Vis spectroscopy. However, the trivalent Pu[S2P(C6H5)(2)](3)(NC5H5)(2) compound is stable and could be isolated from reactions between [S2P(C6H5)(2)](1-) and the trivalent PuI3(NC5H5)(4) starting material. Attempts to synthesize analogous trivalent compounds with UIII provided the tetravalent U[S2P(C6H5)(2)](4) oxidation product.
C1 [Macor, Joseph A.; Brown, Jessie L.; Cross, Justin N.; Daly, Scott R.; Gaunt, Andrew J.; Janicke, Michael T.; Kozimor, Stosh A.; Neu, Mary P.; Olson, Angela C.; Reilly, Sean D.; Scott, Brian L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Macor, Joseph A.; Girolami, Gregory S.] Univ Illinois, Urbana, IL 61801 USA.
[Daly, Scott R.] Univ Iowa, Iowa City, IA 52242 USA.
RP Gaunt, AJ (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM gaunt@lanl.gov; ggirolam@illinois.edu; stosh@lanl.gov
RI Scott, Brian/D-8995-2017;
OI Scott, Brian/0000-0003-0468-5396; Janicke, Michael/0000-0002-3139-2882;
Gaunt, Andrew/0000-0001-9679-6020; Cross, Justin/0000-0003-1881-155X
FU Heavy Element Chemistry Program at LANL by the Division of Chemical
Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences,
U.S. Department of Energy; Glenn T. Seaborg Institute; Director's
Postdoctoral Fellowship; National Science Foundation [CHE 13-62931];
U.S. Department of Energy, Office of Science, Early Career Research
Program [DE-AC52-06NA25396]; National Nuclear Security Administration of
the U.S. Department of Energy [DE-AC52-06NA25396]
FX We would like to thank Iain May for helpful discussions regarding the
tetravalent plutonium reactions with diphenyldithiophosphinates. The
work was supported under the Heavy Element Chemistry Program at LANL by
the Division of Chemical Sciences, Geosciences, and Biosciences, Office
of Basic Energy Sciences, U.S. Department of Energy (Kozimor, Neu,
Scott). We additionally thank the Office of Nuclear Energy Fuel Cycle
R&D Program (Olson, Gaunt for work on the PuIII complex). Portions of
this work were supported by postdoctoral and graduate fellowships from
the Glenn T. Seaborg Institute (Daly, Olson, Macor), and the Director's
Postdoctoral Fellowship (Cross). Work at the University of Illinois was
supported in part by the National Science Foundation under grant CHE
13-62931 to Girolami. We also thank the U.S. Department of Energy,
Office of Science, Early Career Research Program (Gaunt, Reilly, and
Brown; contract DE-AC52-06NA25396, for the preparation and structural
characterization of the NpIV complexes). Los Alamos National Laboratory
is operated by Los Alamos National Security, LLC, for the National
Nuclear Security Administration of the U.S. Department of Energy
(contract DE-AC52-06NA25396).
NR 50
TC 7
Z9 7
U1 0
U2 16
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 43
BP 18923
EP 18936
DI 10.1039/c5dt02976g
PG 14
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CV3OW
UT WOS:000364169500027
PM 26466973
ER
PT J
AU Tomkiewicz, AC
Tamimi, MA
Huq, A
McIntosh, S
AF Tomkiewicz, Alex C.
Tamimi, Mazin A.
Huq, Ashfia
McIntosh, Steven
TI Is the surface oxygen exchange rate linked to bulk ion diffusivity in
mixed conducting Ruddlesden-Popper phases?
SO FARADAY DISCUSSIONS
LA English
DT Article
ID SITU NEUTRON-DIFFRACTION; OXIDE FUEL-CELLS; SOLID-STATE CHEMISTRY;
POWDER DIFFRACTION; HIGH-TEMPERATURE; CRYSTAL-CHEMISTRY; PEROVSKITE;
STOICHIOMETRY; REFINEMENT; ACTIVATION
AB The possible link between oxygen surface exchange rate and bulk oxygen anion diffusivity in mixed ionic and electronic conducting oxides is a topic of great interest and debate. While a large body of experimental evidence and theoretical analyses support a link, observed differences between bulk and surface composition of these materials are hard to reconcile with this observation. This is further compounded by potential problems with simultaneous measurement of both parameters. Here we utilize separate techniques, in situ neutron diffraction and pulsed isotopic surface exchange, to examine bulk ion mobility and surface oxygen exchange rates of three Ruddlesden-Popper phases, general form A(n-1)A(2)'BnO3n+1, A(n-1)A(2)'BnX3n+1; LaSrCo0.5Fe0.5O4-delta (n = 1), La0.3Sr2.7CoFeO7-delta (n = 2) and LaSr3Co1.5Fe1.5O10-delta (n = 3). These measurements are complemented by surface composition determination via high sensitivity-low energy ion scattering. We observe a correlation between bulk ion mobility and surface exchange rate between materials. The surface exchange rates vary by more than one order of magnitude with high anion mobility in the bulk of an oxygen vacancy-rich n = 2 Ruddlesden-Popper material correlating with rapid oxygen exchange. This is in contrast with the similar surface exchange rates which we may expect due to similar surface compositions across all three samples. We conclude that experimental limitations lead to inherent convolution of surface and bulk rates, and that surface exchange steps are not likely to be rate limiting in oxygen incorporation.
C1 [Tomkiewicz, Alex C.; Tamimi, Mazin A.; McIntosh, Steven] Lehigh Univ, Dept Chem & Biomol Engn, Bethlehem, PA 18016 USA.
[Huq, Ashfia] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37830 USA.
RP McIntosh, S (reprint author), Lehigh Univ, Dept Chem & Biomol Engn, Bethlehem, PA 18016 USA.
EM mcintosh@lehigh.edu
RI Huq, Ashfia/J-8772-2013
OI Huq, Ashfia/0000-0002-8445-9649
FU Lehigh University through the Faculty Innovation Grant program; Office
of Basic Energy Sciences of the U.S. Department of Energy; Saudi Arabian
Oil Company, Saudi Aramco
FX Partial support for this work was provided by Lehigh University through
the Faculty Innovation Grant program. We thank Dr Henry Luftman for his
assistance with the HS-LEIS experiments. Experimentation at POWGEN was
performed as part of the User Program of the Spallation Neutron Source
at Oak Ridge National Laboratory, funded by the Office of Basic Energy
Sciences of the U.S. Department of Energy. Mazin Tamimi is a sponsored
student supported by the Saudi Arabian Oil Company, Saudi Aramco.
NR 39
TC 5
Z9 5
U1 3
U2 12
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 2015
VL 182
BP 113
EP 127
DI 10.1039/c5fd00014a
PG 15
WC Chemistry, Physical
SC Chemistry
GA CV3IQ
UT WOS:000364153200005
PM 26206617
ER
PT J
AU Salvachua, D
Karp, EM
Nimlos, CT
Vardon, DR
Beckham, GT
AF Salvachua, Davinia
Karp, Eric M.
Nimlos, Claire T.
Vardon, Derek R.
Beckham, Gregg T.
TI Towards lignin consolidated bioprocessing: simultaneous lignin
depolymerization and product generation by bacteria
SO GREEN CHEMISTRY
LA English
DT Article
ID PSEUDOMONAS-PUTIDA KT2440; COMPLETE GENOME SEQUENCE; FATTY-ACID
SYNTHESIS; ENTEROBACTER-LIGNOLYTICUS SCF1; CUPRIAVIDUS-NECATOR JMP134;
MEDIUM-CHAIN-LENGTH; AROMATIC-COMPOUNDS; BACILLUS-SUBTILIS; PLANT
BIOMASS; KRAFT LIGNIN
AB Lignin represents an untapped resource in lignocellulosic biomass, primarily due to its recalcitrance to depolymerization and its intrinsic heterogeneity. In Nature, microorganisms have evolved mechanisms to both depolymerize lignin using extracellular oxidative enzymes and to uptake the aromatic species generated during depolymerization for carbon and energy sources. The ability of microbes to conduct both of these processes simultaneously could enable a Consolidated Bioprocessing concept to be applied to lignin, similar to what is done today with polysaccharide conversion to ethanol via ethanologenic, cellulolytic microbes. To that end, here we examine the ability of 14 bacteria to secrete ligninolytic enzymes, depolymerize lignin, uptake aromatic and other compounds present in a biomass-derived, lignin-enriched stream, and, under nitrogen-limiting conditions, accumulate intracellular carbon storage compounds that can be used as fuel, chemical, or material precursors. In shake flask conditions using a substrate produced during alkaline pretreatment, we demonstrate that up to nearly 30% of the initial lignin can be depolymerized and catabolized by a subset of bacteria. In particular, Amycolatopsis sp., two Pseudomonas putida strains, Acinetobacter ADP1, and Rhodococcus jostii are able to depolymerize high molecular weight lignin species and catabolize a significant portion of the low molecular weight aromatics, thus representing good starting hosts for metabolic engineering. This study also provides a comprehensive set of experimental tools to simultaneously study lignin depolymerization and aromatic catabolism in bacteria, and provides a foundation towards the concept of Lignin Consolidated Bioprocessing, which may eventually be an important route for biological lignin valorization.
C1 [Salvachua, Davinia; Karp, Eric M.; Nimlos, Claire T.; Vardon, Derek R.; Beckham, Gregg T.] Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA.
[Vardon, Derek R.] Univ Illinois, Dept Civil & Environm Engn, Urbana, IL 61801 USA.
RP Salvachua, D (reprint author), Natl Renewable Energy Lab, Natl Bioenergy Ctr, Golden, CO 80401 USA.
EM gregg.beckham@nrel.gov
RI Vardon, Derek/B-8249-2017
OI Vardon, Derek/0000-0002-0199-4524
FU US Department of Energy BioEnergy Technologies Office
FX We thank the US Department of Energy BioEnergy Technologies Office for
funding. We thank Nicholas Cleveland, David Johnson, Rui Katahira,
Jeffrey Linger, Heidi Pilath, and Justin Sluiter for analytical
assistance. We thank Prof. Ellen Neidle from the University of Georgia,
Dr. John Gladden at Joint BioEnergy Institute and Prof. Lindsay Eltis at
the University of British Columbia for providing us with the
Acinetobacter sp. ADP1, Enterobacter ligninolyticus SCF1, and
Rhodococcus jostii RHA1 for this work, respectively. We also thank Mary
Biddy, Mary Ann Franden, Michael Guarnieri, Christopher Johnson, Jeffrey
Linger, and Philip Pienkos for helpful discussions.
NR 113
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U1 12
U2 37
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9262
EI 1463-9270
J9 GREEN CHEM
JI Green Chem.
PY 2015
VL 17
IS 11
BP 4951
EP 4967
DI 10.1039/c5gc01165e
PG 17
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CV1MX
UT WOS:000364023500009
ER
PT J
AU Kasakov, S
Shi, H
Camaioni, DM
Zhao, C
Barath, E
Jentys, A
Lercher, JA
AF Kasakov, Stanislav
Shi, Hui
Camaioni, Donald M.
Zhao, Chen
Barath, Eszter
Jentys, Andreas
Lercher, Johannes A.
TI Reductive deconstruction of organosolv lignin catalyzed by zeolite
supported nickel nanoparticles
SO GREEN CHEMISTRY
LA English
DT Article
ID ARYL ETHERS; BIO-OIL; PHENOL HYDRODEOXYGENATION; SUBSTITUTED PHENOLS;
AQUEOUS-PHASE; DEPOLYMERIZATION; CONVERSION; HYDROGENOLYSIS; CLEAVAGE;
NI
AB Mechanistic aspects of deconstruction and hydrodeoxygenation of organosolv lignin using zeolite (HZSM-5 and HBEA) and SiO2 supported Ni catalysts are reported. Lignin was deconstructed and converted to substituted alicyclic and aromatic hydrocarbons with 5 to 14 carbon atoms. Full conversion with total yield of 70 +/- 5 wt% hydrocarbons was achieved at 593 K and 20 bar H-2. The organosolv lignin used consists of seven to eight monolignol subunits and has an average molecular weight of ca. 1200 g mol(-1). The monolignols were mainly guaiacyl, syringyl and phenylcoumaran, randomly interconnected through beta-O-4, 4-O-5, beta-1, 5- 5' and beta-beta ether bonds. In situ IR spectroscopy was used to follow the changes in lignin constituents during reaction. The reductive catalytic deconstruction of organosolv lignin starts with the hydrogenolysis of aryl alkyl ether bonds, followed by hydrogenation of the aromatic rings to cyclic alcohols. Oxygen is removed from the alcohols via dehydration on Bronsted acid sites to cyclic alkenes that are further hydrogenated.
C1 [Kasakov, Stanislav; Zhao, Chen; Barath, Eszter; Jentys, Andreas; Lercher, Johannes A.] Tech Univ Munich, Dept Chem, D-85748 Garching, Germany.
[Shi, Hui; Camaioni, Donald M.; Lercher, Johannes A.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
RP Kasakov, S (reprint author), Tech Univ Munich, Dept Chem, Lichtenbergstr 4, D-85748 Garching, Germany.
EM Eszter.Barath@tum.de; Johannes.Lercher@ch.tum.de
RI Jentys, Andreas/D-4622-2009; Shi, Hui/J-7083-2014
OI Jentys, Andreas/0000-0001-5877-5042;
FU TUM-PNNL cooperation project "Development of new methods for in situ
characterization in liquid phase reactions" [CN-177939]; U.S. Department
of Energy (DOE), Office of Science, Office of Basic Energy Sciences
(BES), Division of Chemical Sciences, Geosciences Biosciences; DOE,
Battelle [DE-AC05-76RL01830]
FX The financial support from TUM-PNNL cooperation project "Development of
new methods for in situ characterization in liquid phase reactions"
(CN-177939) is highly appreciated. The work by S. K., H. S., and J. A.
L. was partially supported by the U.S. Department of Energy (DOE),
Office of Science, Office of Basic Energy Sciences (BES), Division of
Chemical Sciences, Geosciences & Biosciences. Pacific Northwest National
Laboratory is a multi-program national laboratory operated for DOE by
Battelle through Contract DE-AC05-76RL01830. Dr Sergei Vagin is
acknowledged for conducting GPC measurements. Moreover, we want to thank
Dr Jurgen Behr and Prof. Dr Rudi F. Vogel for conducting the MALDI-TOF
MS analysis. Further, we want to acknowledge M.Sc. Moritz Schreiber for
the help on the gas phase analysis. Dipl. Min. Katia Rodewald is
acknowledged for HR-SEM EDX measurements. Lastly, we thank Stas Vaisman
for the help on the graphical abstract.
NR 55
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U1 12
U2 58
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9262
EI 1463-9270
J9 GREEN CHEM
JI Green Chem.
PY 2015
VL 17
IS 11
BP 5079
EP 5090
DI 10.1039/c5gc02160j
PG 12
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CV1MX
UT WOS:000364023500021
ER
PT J
AU Li, SS
Li, HQ
Zhang, YS
Garcia, RM
Li, J
Xie, Y
Yin, J
Li, MR
Wang, JH
Shelnutt, JA
Zhang, T
Song, YJ
AF Li, Shushuang
Li, Huanqiao
Zhang, Yansheng
Garcia, Robert M.
Li, Jia
Xie, Yan
Yin, Jie
Li, Mingrun
Wang, Junhu
Shelnutt, John A.
Zhang, Tao
Song, Yujiang
TI One-step synthesis of carbon-supported foam-like platinum with enhanced
activity and durability
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID OXYGEN-REDUCTION; BIMETALLIC NANODENDRITES; ACID-SOLUTIONS; HOLEY
SHEETS; FUEL-CELLS; ELECTROCATALYSTS; CATALYSTS; LIPOSOMES;
NANOSTRUCTURES; NANOPARTICLES
AB Carbon black nanoparticles Localized in-between LiposomaL bi-layers provide a unique reaction environment that permits one-step synthesis of carbon-supported foam-Like platinum (Pt foam/C) in aqueous solution under ambient conditions. The obtained Pt foam/C was readily purified by simple washing with water and chLoroform at room temperature. Unlike commercial Pt/C composed of quasi-spherical nanoparticles, Pt foam/C consists of convoluted dendritic nanosheets. Interestingly, Pt foam/C demonstrated both improved durability and activity toward oxygen reduction reaction (ORR). The improved durability is because of the formation of metastable nano-holes among dendritic branches of Pt foam/C under ripening, preserving the surface area. The activity enhancement of Pt foam/C can be attributed to predominanty exposed Pt {1,1,0} Wanes that possess the highest ORR activity among all [ow-indexed Pt crysta[Line Wanes. Nano-scale Pt primarily enclosed by {1,1,0} Wanes has not been reported previously.
C1 [Li, Shushuang; Li, Huanqiao; Zhang, Yansheng; Li, Jia; Xie, Yan; Song, Yujiang] Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Labs Clean Energy DNL, Dalian 116023, Peoples R China.
[Garcia, Robert M.; Shelnutt, John A.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA.
[Yin, Jie; Li, Mingrun; Wang, Junhu; Zhang, Tao] Chinese Acad Sci, State Key Lab Catalysis, DICP, Dalian 116023, Peoples R China.
[Shelnutt, John A.] Univ Georgia, Dept Chem, Athens, GA 30602 USA.
RP Song, YJ (reprint author), Chinese Acad Sci, Dalian Inst Chem Phys, Dalian Natl Labs Clean Energy DNL, 457 Zhongshan Rd, Dalian 116023, Peoples R China.
EM yjsong@dicp.ac.cn
FU National Key Basic Research Program of China (973 project)
[2012CB215500]; National High-Tech Research & Development Program of
China (863 project) [2011AA11A273]; National Natural Science Foundation
of China [21003114, 21103163]; "100 Talents" Program of Chinese Academy
of Sciences (CAS); Sandia National Laboratories LDRD program; United
States Department of Energy's National Nuclear Security Administration
[DEAC04-94AL85000]
FX This work was supported by National Key Basic Research Program of China
(973 project, no. 2012CB215500), National High-Tech Research &
Development Program of China (863 project, no. 2011AA11A273), National
Natural Science Foundation of China (no. 21003114, no. 21103163), "100
Talents" Program of Chinese Academy of Sciences (CAS), and Sandia
National Laboratories LDRD program. Sandia is a multiprogram laboratory
operated by Sandia Corporation, a Lockheed Martin Company, for the
United States Department of Energy's National Nuclear Security
Administration under Contract DEAC04-94AL85000.
NR 41
TC 5
Z9 6
U1 12
U2 26
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 2015
VL 3
IS 43
BP 21562
EP 21568
DI 10.1039/c3ta10406k
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CV1LW
UT WOS:000364020400020
ER
PT J
AU Tomkiewicz, AC
Tamimi, M
Huq, A
McIntosh, S
AF Tomkiewicz, Alex C.
Tamimi, Mazin
Huq, Ashfia
McIntosh, Steven
TI Oxygen transport pathways in Ruddlesden-Popper structured oxides
revealed via in situ neutron diffraction
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID PEROVSKITE-TYPE OXIDES; HIGH-TEMPERATURE; POWDER DIFFRACTION; IONIC
TRANSPORT; CRYSTAL-CHEMISTRY; PHASE-STABILITY; SOFC CATHODES; X-RAY;
STOICHIOMETRY; NONSTOICHIOMETRY
AB Ruddlesden-Popper structured oxides, general form A(n+1)B(n)O(3n+1), consist of n-layers of the perovskite structure stacked in between rock-salt layers, and have potential application in solid oxide electrochemical cells and ion transport membrane reactors. Three materials with constant Co/Fe ratio, LaSrCo0.5Fe0.5O4-delta (n = 1), La0.3Sr2.7CoFeO7-delta (n = 2), and LaSr3Co1.5Fe1.5O10-delta (n = 3) were synthesized and studied via in situ neutron powder diffraction between 765 K and 1070 K at a pO(2) of 10(-1) atm. The structures were fit to a tetragonal I4/mmm space group, and were found to have increased total oxygen vacancy concentration in the order La0.3Sr2.7CoFeO7-delta > LaSr3Co1.5Fe1.5O10-delta > LaSrCo0.5Fe0.5O4-delta, following the trend predicted for charge compensation upon increasing Sr2+/La3+ ratio. The oxygen vacancies within the material were almost exclusively located within the perovskite layers for all of the crystal structures with only minimal vacancy formation in the rock-salt layer. Analysis of the concentration of these vacancies at each distinct crystallographic site and the anisotropic atomic displacement parameters for the oxygen sites reveals potential preferred oxygen transport pathways through the perovskite layers.
C1 [Tomkiewicz, Alex C.; Tamimi, Mazin; McIntosh, Steven] Lehigh Univ, Dept Chem & Biomol Engn, Bethlehem, PA 18016 USA.
[Huq, Ashfia] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37830 USA.
RP McIntosh, S (reprint author), Lehigh Univ, Dept Chem & Biomol Engn, Bethlehem, PA 18016 USA.
EM mcintosh@lehigh.edu
RI Huq, Ashfia/J-8772-2013
OI Huq, Ashfia/0000-0002-8445-9649
FU Scientific User Facilities Division, Office of Basic Energy Sciences, US
Department of Energy; Lehigh University; Saudi Arabian Oil Company,
Saudi Aramco
FX A portion of this research at ORNL's Spallation Neutron Source was
sponsored by the Scientific User Facilities Division, Office of Basic
Energy Sciences, US Department of Energy. Additional support was
provided by Lehigh University. Mazin Tamimi is a sponsored student
supported by the Saudi Arabian Oil Company, Saudi Aramco.
NR 53
TC 4
Z9 4
U1 3
U2 29
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 2015
VL 3
IS 43
BP 21864
EP 21874
DI 10.1039/c5ta04193g
PG 11
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CV1LW
UT WOS:000364020400054
ER
PT J
AU Ndione, PF
Yin, WJ
Zhu, K
Wei, SH
Berry, JJ
AF Ndione, P. F.
Yin, W. -J.
Zhu, K.
Wei, S. -H.
Berry, J. J.
TI Monitoring the stability of organometallic perovskite thin films
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID MIXED HALIDE PEROVSKITE; HYBRID SOLAR-CELLS; CHLORIDE; EFFICIENT;
TRANSPORT; TEMPERATURE; DEPOSITION; MORPHOLOGY; LAYER
AB Organometallic halide perovskites have emerged as a revolutionary class of light-absorbing semiconductors that have demonstrated a rapid increase in efficiency within a few years of active research. However, chemical stability is a major issue that hampers their large-scale implementation. Therefore being able to monitor the degradation rate of perovskite thin films may help understand the key factors governing the stability of this material system. Here, we use grazing incidence X-ray diffraction (GIXRD) measurements to elucidate the role of chlorine and the substrate in the stability of perovskite CH3NH3Pb(I1-xClx)(3) (MAPbI) films for solar cells exposed to ambient atmosphere for more than 30 days. MAPbI films with different concentrations of chlorine were deposited on glass, ITO, and Si substrates. We found that the degradation rate of the perovskite that decomposes into PbI2 depends on the used substrate as well as the concentration of Cl. Through first principles calculations, we propose a mechanism on how chlorine affects the perovskite film properties. Furthermore, the power conversion efficiency of the fabricated perovskite planar heterojunction solar cells is investigated. The highest device performance with an efficiency of 15.7% is obtained with the 10% Cl film at the cost of stability. These findings lead to an improved understanding of more controllable processing schemes for hybrid perovskites. They also offer a potential route to control the degradation rate so as to create more favorable ways of producing stable films and devices from these materials.
C1 [Ndione, P. F.; Yin, W. -J.; Zhu, K.; Wei, S. -H.; Berry, J. J.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Ndione, PF (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA.
EM paul.ndione@nrel.gov
RI Ndione, Paul/O-6152-2015; Yin, Wanjian/F-6738-2013
OI Ndione, Paul/0000-0003-4444-2938;
FU National Center for Photovoltaics - U.S. Department of Energy, Office of
Energy Efficiency and Renewable Energy, and Office of Solar Energy
Technology [DE-AC36-08GO28308DOE]; National Renewable Energy Laboratory
(NREL)
FX PFN would like to thank Prof. David Cahen from Weizmann Institute of
Science for useful discussions. This work was supported by the hybrid
perovskite solar cell program of the National Center for Photovoltaics
funded by the U.S. Department of Energy, Office of Energy Efficiency and
Renewable Energy, and Office of Solar Energy Technology under Award
Number DE-AC36-08GO28308DOE with the National Renewable Energy
Laboratory (NREL).
NR 34
TC 5
Z9 5
U1 7
U2 35
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 2015
VL 3
IS 43
BP 21940
EP 21945
DI 10.1039/c5ta05693d
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CV1LW
UT WOS:000364020400062
ER
PT J
AU McCullough, SM
Flynn, CJ
Mercado, CC
Nozik, AJ
Cahoon, JF
AF McCullough, Shannon M.
Flynn, Cory J.
Mercado, Candy C.
Nozik, Arthur J.
Cahoon, James F.
TI Compositionally-tunable mechanochemical synthesis of ZnxCo3-xO4
nanoparticles for mesoporous p-type photocathodes
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID SENSITIZED SOLAR-CELLS; LITHIUM-ION BATTERIES; PHOTOELECTROCHEMICAL
CELL; SCALABLE SYNTHESIS; OXYGEN EVOLUTION; TIO2 FILMS; PERFORMANCE;
ZNCO2O4; EFFICIENCY; CATALYSTS
AB A solid-state mechanochemical synthesis of ZnxCo3-xO4 was developed with highly tunable Zn concentration. Photovoltaic performance was evaluated in dye-sensitized solar cells and tested with various Zn concentrations, exhibiting maximum performance with ZnCo2O4. Oxidative treatments led to a nearly three-fold increase in dye loading and a significant increase in short-circuit current density.
C1 [McCullough, Shannon M.; Flynn, Cory J.; Cahoon, James F.] Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA.
[Mercado, Candy C.; Nozik, Arthur J.] Univ Colorado, Dept Chem & Biochem, Renewable & Sustainable Energy Inst, Boulder, CO 80309 USA.
[Nozik, Arthur J.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Cahoon, JF (reprint author), Univ N Carolina, Dept Chem, Chapel Hill, NC 27599 USA.
EM jfcahoon@unc.edu
RI Nozik, Arthur/A-1481-2012; Nozik, Arthur/P-2641-2016
FU UNC Energy Frontier Research Center, an EFRC - U.S. Department of
Energy, Office of Science, Office of Basic Energy Sciences
[DE-SC0001011]; National Science Foundation
FX This work was primarily funded by the UNC Energy Frontier Research
Center, an EFRC funded by the U.S. Department of Energy, Office of
Science, Office of Basic Energy Sciences, under award DE-SC0001011. S.
M. M. acknowledges a National Science Foundation graduate research
fellowship.
NR 38
TC 3
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U1 3
U2 16
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 2015
VL 3
IS 44
BP 21990
EP 21994
DI 10.1039/c5ta07491f
PG 5
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CV2IN
UT WOS:000364080400002
ER
PT J
AU Zhu, J
Zheng, X
Wang, J
Wu, ZX
Han, LL
Lin, RQ
Xin, HLL
Wang, DL
AF Zhu, Jing
Zheng, Xin
Wang, Jie
Wu, Zexing
Han, Lili
Lin, Ruoqian
Xin, Huolin L.
Wang, Deli
TI Structurally ordered Pt-Zn/C series nanoparticles as efficient anode
catalysts for formic acid electrooxidation
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID OXYGEN REDUCTION REACTION; METHANOL FUEL-CELLS; PARTICLE-SIZE;
ELECTROCATALYTIC ACTIVITY; PLATINUM NANOPARTICLES; FEPT NANOPARTICLES;
OXIDATION; CARBON; CROSSOVER; ALLOY
AB Controlling the size, composition, and structure of bimetallic nanoparticles is of particular interest in the field of electrocatalysts for fuel cells. In the present work, structurally ordered nanoparticles with intermetallic phases of Pt3Zn and PtZn have been successfully synthesized via an impregnation reduction method, followed by post heat-treatment. The Pt3Zn and PtZn ordered intermetallic nanoparticles are well dispersed on a carbon support with ultrasmall mean particle sizes of similar to 5 nm and similar to 3 nm in diameter, respectively, which are credited to the evaporation of the zinc element at high temperature. Meanwhile, these catalysts are less susceptible to CO poisoning relative to Pt/C and exhibited enhanced catalytic activity and stability toward formic acid electrooxidation. The mass activities of the as-prepared catalysts were approximately 2 to 3 times that of commercial Pt at 0.5 V (vs. RHE). This facile synthetic strategy is scalable for mass production of catalytic materials.
C1 [Zhu, Jing; Zheng, Xin; Wang, Jie; Wu, Zexing; Wang, Deli] Huazhong Univ Sci & Technol, Sch Chem & Chem Engn, Hubei Key Lab Mat Chem & Serv Failure, Minist Educ,Key Lab Large Format Battery Mat & Sy, Wuhan 430074, Peoples R China.
[Han, Lili; Lin, Ruoqian; Xin, Huolin L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Xin, Huolin L.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
RP Wang, DL (reprint author), Huazhong Univ Sci & Technol, Sch Chem & Chem Engn, Hubei Key Lab Mat Chem & Serv Failure, Minist Educ,Key Lab Large Format Battery Mat & Sy, Wuhan 430074, Peoples R China.
EM wangdl81125@hust.edu.cn
RI Wang, Deli/K-5029-2012; Wang, Jie/H-3638-2015; Xin, Huolin/E-2747-2010
OI Wang, Jie/0000-0002-7188-3053; Xin, Huolin/0000-0002-6521-868X
FU National Natural Science Foundation [21306060]; Program for New Century
Excellent Talents in the University of China [NCET-13-0237]; Doctoral
Fund of Ministry of Education of China [20130142120039]; Fundamental
Research Funds for the Central University [2013TS136, 2014YQ009]; U.S.
Department of Energy, Office of Basic Energy Sciences [DE-SC0012704]
FX This work was supported by the National Natural Science Foundation
(21306060), the Program for New Century Excellent Talents in the
University of China (NCET-13-0237), the Doctoral Fund of Ministry of
Education of China (20130142120039), and the Fundamental Research Funds
for the Central University (2013TS136, 2014YQ009). We thank the
Analytical and Testing Center of Huazhong University of Science&
Technology for allowing us to use its facilities. S/TEM work was carried
out at the Center for Functional Nanomaterials, Brookhaven National
Laboratory, which is supported by the U.S. Department of Energy, Office
of Basic Energy Sciences, under Contract No. DE-SC0012704.
NR 43
TC 3
Z9 3
U1 2
U2 33
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 2015
VL 3
IS 44
BP 22129
EP 22135
DI 10.1039/c5ta05699c
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CV2IN
UT WOS:000364080400022
ER
PT J
AU Zhang, Q
Kan, B
Wan, XJ
Zhang, H
Liu, F
Li, MM
Yang, X
Wang, YC
Ni, W
Russell, TP
Shen, Y
Chen, YS
AF Zhang, Qian
Kan, Bin
Wan, Xiangjian
Zhang, Hua
Liu, Feng
Li, Miaomiao
Yang, Xuan
Wang, Yunchuang
Ni, Wang
Russell, Thomas P.
Shen, Yan
Chen, Yongsheng
TI Large active layer thickness toleration of high-efficiency small
molecule solar cells
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID POWER CONVERSION EFFICIENCY; BANDGAP POLYMER; ORGANIC PHOTOVOLTAICS;
10-PERCENT EFFICIENCY; LOSS-MECHANISMS; RECOMBINATION; PERFORMANCE;
TRANSPORT; POLYMER/FULLERENE; PHOTOCURRENT
AB High-efficiency organic solar cells with large active layer thickness toleration are in high demand to meet the challenges in feasible commercial production on a large scale. Generally, devices with thick active layers are preferred because they allow both the formation of a more uniform film and the effective utilization of incident light. In this work, solar cell devices with layer thicknesses ranging from 65 to 370 nm based on a small molecule donor DR3TSBDT and electron acceptor PC71BM were fabricated and the thickness dependence of the photovoltaic performance was systematically studied. High power conversion efficiencies (PCEs) were well-maintained in a wide layer thickness range, and for devices with layer thicknesses of 280 and 370 nm, PCEs that were off by only similar to 8% and 20%, respectively, from the best PCE value of 9.95% at 120 nm were achieved. With systematic investigations, the well-maintained high performance is attributed to the fact that both the nearly ideal morphology (a bi-continuous interpenetrating crystalline nano-fibrillar structure) of the active layer and the hole mobility remained largely unchanged over the wide thickness range. Also as expected, with increasing thickness, larger transport resistance, charge recombination and transit times were observed, which made the fill factor lower. But these inferior factors were largely compensated by the increased current, and thus well-maintained high performance was achieved.
C1 [Zhang, Qian; Kan, Bin; Wan, Xiangjian; Li, Miaomiao; Yang, Xuan; Wang, Yunchuang; Ni, Wang; Chen, Yongsheng] Nankai Univ, Coll Chem, State Key Lab, Tianjin 300071, Peoples R China.
[Zhang, Qian; Kan, Bin; Wan, Xiangjian; Li, Miaomiao; Yang, Xuan; Wang, Yunchuang; Ni, Wang; Chen, Yongsheng] Nankai Univ, Coll Chem, Inst Elementoorgan Chem, Tianjin 300071, Peoples R China.
[Zhang, Qian; Kan, Bin; Wan, Xiangjian; Li, Miaomiao; Yang, Xuan; Wang, Yunchuang; Ni, Wang; Chen, Yongsheng] Nankai Univ, Coll Chem, Ctr Nanoscale Sci & Technol, Inst Polymer Chem, Tianjin 300071, Peoples R China.
[Zhang, Qian; Kan, Bin; Wan, Xiangjian; Li, Miaomiao; Yang, Xuan; Wang, Yunchuang; Ni, Wang; Chen, Yongsheng] Nankai Univ, Coll Chem, Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Tianjin 300071, Peoples R China.
[Zhang, Hua; Shen, Yan] Huazhong Univ Sci & Technol, Wuhan Natl Lab Optoelect, Sch Opt & Elect Informat, Wuhan 430074, Hubei, Peoples R China.
[Liu, Feng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Russell, Thomas P.] Univ Massachusetts, Dept Polymer Sci & Engn, Amherst, MA 01003 USA.
RP Zhang, Q (reprint author), Nankai Univ, Coll Chem, State Key Lab, Tianjin 300071, Peoples R China.
RI Shen, Yan/D-2410-2016; Liu, Feng/J-4361-2014
OI Liu, Feng/0000-0002-5572-8512
FU MoST [2014CB643502]; NSFC [51373078, 51422304, 91433101]; PCSIRT
[IRT1257]; Tianjin city [13RCGFGX01121]
FX The authors gratefully acknowledge the financial support from MoST
(2014CB643502), NSFC (51373078, 51422304, 91433101), PCSIRT (IRT1257)
and Tianjin city (13RCGFGX01121).
NR 44
TC 6
Z9 6
U1 11
U2 36
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 2015
VL 3
IS 44
BP 22274
EP 22279
DI 10.1039/c5ta06627a
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CV2IN
UT WOS:000364080400039
ER
PT J
AU Nazarian, D
Ganesh, P
Sholl, DS
AF Nazarian, Dalar
Ganesh, P.
Sholl, David S.
TI Benchmarking density functional theory predictions of framework
structures and properties in a chemically diverse test set of
metal-organic frameworks
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID GENERALIZED GRADIENT APPROXIMATION; CRYSTALLINE POROUS MATERIALS;
MOLECULAR SIMULATIONS; NONPERIODIC MATERIALS; ADSORPTION; SITES;
DYNAMICS; HYDROGEN; POTENTIALS; ALGORITHMS
AB A test set of chemically and topologically diverse Metal-Organic Frameworks (MOFs) with high accuracy experimentally derived crystallographic structure data was compiled. The test set was used to benchmark the performance of Density Functional Theory (DFT) functionals (M06L, PBE, PW91, PBE-D2, PBE-D3, and vdW-DF2) for predicting lattice parameters, unit cell volume, bonded parameters and pore descriptors. On average PBE-D2, PBE-D3, and vdW-DF2 predict more accurate structures, but all functionals predicted pore diameters within 0.5 angstrom of the experimental diameter for every MOF in the test set. The test set was also used to assess the variance in performance of DFT functionals for elastic properties and atomic partial charges. The DFT predicted elastic properties such as minimum shear modulus and Young's modulus can differ by an average of 3 and 9 GPa for rigid MOFs such as those in the test set. The partial charges calculated by vdW-DF2 deviate the most from other functionals while there is no significant difference between the partial charges calculated by M06L, PBE, PW91, PBE-D2 and PBE-D3 for the MOFs in the test set. We find that while there are differences in the magnitude of the properties predicted by the various functionals, these discrepancies are small compared to the accuracy necessary for most practical applications.
C1 [Nazarian, Dalar; Sholl, David S.] Georgia Inst Technol, Sch Chem Sc Biomol Engn, Atlanta, GA 30332 USA.
[Ganesh, P.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Sholl, DS (reprint author), Georgia Inst Technol, Sch Chem Sc Biomol Engn, Atlanta, GA 30332 USA.
EM david.sholl@chbe.gatech.edu
FU Nanoporous Materials Genome Center; Office of Science of the U.S.
Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the Nanoporous Materials Genome Center. This
research benefitted from computing resources at the Center for Nanophase
Materials Sciences, which is a DOE Office of Science User Facility and
used resources of the National Energy Research Scientific Computing
Center, a DOE Office of Science User Facility supported by the Office of
Science of the U.S. Department of Energy under Contract No.
DE-AC02-05CH11231. We thank Prof. Thomas Manz for assistance with code
for computing DDEC charges.
NR 63
TC 5
Z9 5
U1 8
U2 23
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 2015
VL 3
IS 44
BP 22432
EP 22440
DI 10.1039/c5ta03864b
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CV2IN
UT WOS:000364080400058
ER
PT J
AU Wu, YT
Shi, HL
Chakoumakos, BC
Zhuravleva, M
Du, MH
Melcher, CL
AF Wu, Yuntao
Shi, Hongliang
Chakoumakos, Bryan C.
Zhuravleva, Mariya
Du, Mao-Hua
Melcher, Charles L.
TI Crystal structure, electronic structure, temperature-dependent optical
and scintillation properties of CsCe2Br7
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID THERMODYNAMIC PROPERTIES; ENERGY RESOLUTION; SINGLE-CRYSTALS; CE3+;
LUMINESCENCE; SYSTEMS; GROWTH; SPECTROSCOPY; BI4GE3O12; IODIDE
AB CsCe2Br7 is a self-activated inorganic scintillator that shows promising performance, but the understanding of the important structure-property relationships is lacking. In this work, we conduct a comprehensive study on CsCe2Br7. The crystal structure of CsCe2Br7 is refined using single crystal X-ray study for the first time. It crystallizes into the orthorhombic crystal system with Pmnb space group. Its electronic structure is revealed by density functional theory (DFT) calculations. Two cerium emission centers are identified and the energy barriers related to the thermal quenching to 4f ground states of Ce3+ for these two Ce centers are evaluated. CsCe2Br7 single crystal has better light yield and energy resolution than CsCe2Cl7, but with an additional slow decay component of 1.7 mu s. The existence of a deep trap with a depth of 0.9 eV in CsCe2Cl7 contributes to its higher afterglow level in comparison to that of CsCe2Br7. The most possible point defects in CsCe2Cl7 and CsCe2Br7 are proposed by considering the vapour pressure in the growth atmosphere upon melting point.
C1 [Wu, Yuntao; Zhuravleva, Mariya; Melcher, Charles L.] Univ Tennessee, Scintillat Mat Res Ctr, Knoxville, TN 37996 USA.
[Wu, Yuntao; Zhuravleva, Mariya; Melcher, Charles L.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
[Shi, Hongliang; Du, Mao-Hua] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
[Chakoumakos, Bryan C.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN 37831 USA.
RP Wu, YT (reprint author), Univ Tennessee, Scintillat Mat Res Ctr, Knoxville, TN 37996 USA.
EM ywu52@utk.edu
RI Chakoumakos, Bryan/A-5601-2016; Shi, Hongliang/A-7568-2010; Du,
Mao-Hua/B-2108-2010;
OI Chakoumakos, Bryan/0000-0002-7870-6543; Shi,
Hongliang/0000-0003-0713-4688; Du, Mao-Hua/0000-0001-8796-167X; Melcher,
Charles/0000-0002-4586-4764; Zhuravleva, Mariya/0000-0002-7809-5404
FU US Department of Homeland Security, Domestic Nuclear Detection Office
[2012-DN-077-ARI067-04]; Department of Energy, Office of Science, Basic
Energy Sciences, Materials Sciences and Engineering Division; Scientific
User Facilities Division, Office of Basic Energy Sciences, US Department
of Energy
FX This work has been supported by the US Department of Homeland Security,
Domestic Nuclear Detection Office, under competitively awarded grant
#2012-DN-077-ARI067-04. This support does not constitute an express or
implied endorsement on the part of the Government. H. Shi and M.-H. Du
was supported by the Department of Energy, Office of Science, Basic
Energy Sciences, Materials Sciences and Engineering Division. BCC was
supported by Scientific User Facilities Division, Office of Basic Energy
Sciences, US Department of Energy.
NR 60
TC 1
Z9 1
U1 3
U2 16
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7526
EI 2050-7534
J9 J MATER CHEM C
JI J. Mater. Chem. C
PY 2015
VL 3
IS 43
BP 11366
EP 11376
DI 10.1039/c5tc02721g
PG 11
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CV4DB
UT WOS:000364214800013
ER
PT J
AU Chen, L
Liu, YZ
Detz-Rago, N
Shaw, LL
AF Chen, Lin
Liu, Yuzi
Detz-Rago, Nancy
Shaw, Leon L.
TI Bottom-up, hard template and scalable approaches toward designing
nanostructured Li2S for high performance lithium sulfur batteries
SO NANOSCALE
LA English
DT Article
ID ION BATTERIES; HIGH-CAPACITY; CATHODE MATERIAL; ANODE MATERIALS;
GRAPHENE OXIDE; ENERGY-STORAGE; S BATTERIES; CARBON; PARTICLES; NITROGEN
AB Li2S with a high theoretical capacity of 1166 mA h g(-1) and the capability to pair with lithium free anodes has drawn much attention for lithium sulfur (Li-S) battery applications. However, the fast battery decay and the low capacity retention due to dissolution of intermediate polysulfides in electrolytes limit its development. Designing a nanosized and nanostructured host for Li2S through facile techniques is one of the ways to alleviate the dissolution and improve Li-S battery performance; nevertheless, it is technically difficult to synthesize nanosized and nanostructured hosts for Li2S because Li2S is highly sensitive to moisture and oxygen. Herein, a novel technique, i.e., a bottom-up, hard template and scalable method, is proposed to engineer nanoLi2S composites with core-shell structures as cathodes of Li-S batteries. The size of the as-prepared nanostructured Li2S is around 100 nm. With the assistance of FETEM, HRTEM and EFTEM elemental mapping, an excellent core-shell structure has been confirmed and the outside carbon shell has a thickness of 20-50 nm, effectively retarding polysulfide outflow and dissolution. A high initial capacity of 915 mA h g(-1) at 0.2 C has been achieved upon electrochemical cycling and the battery still has exceptional capacity retention after prolonged 200 cycles with a limited decay of 0.18% per cycle. Also, at 0.5 C the electrode exhibits 60% capacity retention with a long life of 300 cycles. We attribute these good performances to the nano-architecture constructed by the novel and facile method.
C1 [Chen, Lin; Shaw, Leon L.] Wanger Inst Sustainable Energy Res, Chicago, IL 60616 USA.
[Chen, Lin; Shaw, Leon L.] IIT, Dept Mech Mat & Aerosp Engn, Chicago, IL 60616 USA.
[Liu, Yuzi] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
[Detz-Rago, Nancy] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Shaw, LL (reprint author), Wanger Inst Sustainable Energy Res, Chicago, IL 60616 USA.
EM lshaw2@iit.edu
RI Liu, Yuzi/C-6849-2011
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences [DE-AC02-06CH11357]
FX The use of the Center for Nanoscale Materials (CNM) was supported by the
U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences, under Contract no. DE-AC02-06CH11357. The kind offer of the
Gatan vacuum holder for TEM and EFTEM characterization by Dr Xiao-Min
Lin at CNM is much appreciated.
NR 47
TC 9
Z9 9
U1 8
U2 68
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 2015
VL 7
IS 43
BP 18071
EP 18080
DI 10.1039/c5nr04478b
PG 10
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CV1WN
UT WOS:000364048900013
PM 26420373
ER
PT J
AU Byrd, I
Chen, H
Webber, T
Li, JL
Wu, J
AF Byrd, Ian
Chen, Hao
Webber, Theron
Li, Jianlin
Wu, Ji
TI Self-assembled asymmetric membrane containing micron-size germanium for
high capacity lithium ion batteries
SO RSC ADVANCES
LA English
DT Article
ID HIGH-PERFORMANCE; ANODE MATERIALS; SILICON NANOPARTICLES; ELECTRODES;
CHALLENGES; PARTICLES
AB Here we report the formation of novel asymmetric membrane electrode containing micron-size (similar to 5 mu m) germanium powders through a self-assembly phase inversion method for high capacity lithium ion battery anode. 850 mA h g(-1) capacity (70%) can be retained at a current density of 600 mA g(-1) after 100 cycles with excellent rate performance. Such a high retention rate has rarely been seen for pristine micron-size germanium anodes. Scanning electron microscope studies reveal that germanium powders are uniformly embedded in a networking porous structure consisting of both nanopores and macropores. It is believed that such a unique porous structure can efficiently accommodate the similar to 260% volume change during germanium alloying and de-alloying process, resulting in an enhanced cycling performance. These porous membrane electrodes can be manufactured in large scale using a roll-to-roll processing method.
C1 [Byrd, Ian; Webber, Theron; Wu, Ji] Georgia So Univ, Dept Chem, Statesboro, GA 30460 USA.
[Chen, Hao] Georgia So Univ, Dept Biol, Statesboro, GA 30460 USA.
[Li, Jianlin] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA.
RP Wu, J (reprint author), Georgia So Univ, Dept Chem, 250 Forest Dr, Statesboro, GA 30460 USA.
EM jwu@georgiasouthern.edu
RI WU, JI/J-4580-2016;
OI Li, Jianlin/0000-0002-8710-9847
FU Georgia Southern University
FX JW deeply appreciates the financial and infrastructural supports from
Georgia Southern University, especially the sustainability fee grant. We
thank Dr Cliff Padgett for his help and use of the PXRD at Armstrong
State University and Dr Quirino for the use of Raman spectroscope.
NR 42
TC 2
Z9 2
U1 0
U2 12
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 2015
VL 5
IS 113
BP 92878
EP 92884
DI 10.1039/c5ra19208k
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA CV2CW
UT WOS:000364065500008
ER
PT J
AU Zeng, QF
Eryilmaz, O
Erdemir, A
AF Zeng, Qunfeng
Eryilmaz, Osman
Erdemir, Ali
TI Superlubricity of the DLC films-related friction system at elevated
temperature
SO RSC ADVANCES
LA English
DT Article
ID DIAMOND-LIKE-CARBON; CRYSTAL-CHEMICAL APPROACH; THERMAL-STABILITY; WEAR;
LUBRICATION; OXIDATION; COATINGS; OXIDES; ALLOY; IRON
AB Superlubricity is defined as a sliding regime in which friction or resistance to sliding almost vanishes. While there are a number of superlubricity, providing a high temperature superlubricity remains a challenge. Here we present a high temperature superlubricity achieved from the diamond like carbon (DLC) films friction system. Superlubricity is found about 0.008 for more than 100 000 seconds at the steady state at the temperature of 600 degrees C due to the formation of the self-generated lubricious composite oxides of gamma-Fe2O3 and SiO2 at the contact surfaces through tribochemistry reaction during the running-in process. We propose a superlubricity system based on the repulsive electrostatic forces between the self-generated composite oxides due to high temperature oxidation reaction and the shielding action of hydrogen at the contact surface, which is seem to be a reasonable explanation for super low friction at the elevated temperature.
C1 [Zeng, Qunfeng] Xi An Jiao Tong Univ, Educ Minist Modern Design & Rotor Bearing Syst, Key Lab, Xian 710049, Peoples R China.
[Zeng, Qunfeng; Eryilmaz, Osman; Erdemir, Ali] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
RP Zeng, QF (reprint author), Xi An Jiao Tong Univ, Educ Minist Modern Design & Rotor Bearing Syst, Key Lab, Xian 710049, Peoples R China.
EM qzeng@xjtu.edu.cn
FU National Natural Science Foundation of China [51305331]; Chinese
Ministry of Education [20120201120040]; Industry Development Plan of
Shaanxi Province [2013K09-20]
FX The present work is financially supported by the National Natural
Science Foundation of China (51305331), the grant from Chinese Ministry
of Education (20120201120040) and 2013 Industry Development Plan of
Shaanxi Province (2013K09-20).
NR 24
TC 1
Z9 1
U1 5
U2 12
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 2015
VL 5
IS 113
BP 93147
EP 93154
DI 10.1039/c5ra16084g
PG 8
WC Chemistry, Multidisciplinary
SC Chemistry
GA CV2CW
UT WOS:000364065500040
ER
PT S
AU Cranch, GA
Grun, J
Weaver, J
Gran, JK
Groethe, MA
Compton, S
Fournier, K
Dunlop, B
AF Cranch, G. A.
Gruen, J.
Weaver, J.
Gran, J. K.
Groethe, M. A.
Compton, S.
Fournier, K.
Dunlop, B.
BE Kalinowski, HJ
Fabris, JL
Bock, WJ
TI High Power Laser and Explosive Driven Shock Wave Characterization in
Solids Using Fiber Optic Probes
SO 24TH INTERNATIONAL CONFERENCE ON OPTICAL FIBRE SENSORS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 24th International Conference on Optical Fibre Sensors (OFS)
CY SEP 28-OCT 02, 2015
CL Curitiba, BRAZIL
SP Soc Brasileira Micro Ondas & Optoeletronica, Univ Tecnologica Fed Parana, Grupo Pesquisa Dispositivos Fotonicos & Aplicacoes, Conselho Nacl Desenvolvimento Cientifico & Tecnologico, Coordenacao Aperfeicoamento Pessoal Nivel Super, OZ Opt, FBGS, Innovat Econ, Innovat Photon Technol, NUFERN, UN Educ Sci & Cultural Org, SPIE, SICE, EIC, IEEJ, AP, Programa Pos Graduacao Engn Electrica & Informatica Ind, Curitiba Regiao & Litoral Convent & Visitors Bur
DE Times Roman; image area; acronyms; references
ID ULTRASONIC HYDROPHONE; PRESSURE
AB Shock wave transmission and propagation in solid media is studied using fiber optic pressure and velocity probes. Shock waves are generated in two experiments using a high power laser facility as well as conventional explosives. Shock wave properties including peak overpressure, mass velocity, shock duration, impulse, arrival time and shock velocity are characterized using fiber tip interferometric displacement sensors and Fabry-Perot pressure sensors. Measurements are conducted in polymethyl methacrylate and limestone. The probes recorded shock pressures up to 0.1 GPa (1 kbar). Measurements from the fiber optic sensors are shown to be in close agreement with measurements from an electrical sensor based on a Dremin loop.
C1 [Cranch, G. A.; Gruen, J.; Weaver, J.] Naval Res Lab, Washington, DC 20375 USA.
[Gran, J. K.; Groethe, M. A.] SRI Int, Menlo Pk, CA 94025 USA.
[Compton, S.; Fournier, K.; Dunlop, B.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Cranch, GA (reprint author), Naval Res Lab, 4555 Overlook Ave SW, Washington, DC 20375 USA.
NR 10
TC 0
Z9 0
U1 2
U2 6
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-839-2
J9 PROC SPIE
PY 2015
VL 9634
AR 96341T
DI 10.1117/12.2193907
PG 4
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BD7MD
UT WOS:000363281800048
ER
PT B
AU Autschbach, J
Govind, N
Atta-Fynn, R
Bylaska, EJ
Weare, JW
de Jong, WA
AF Autschbach, Jochen
Govind, Niranjan
Atta-Fynn, Raymond
Bylaska, Eric J.
Weare, John W.
de Jong, Wibe A.
BE Dolg, M
TI Computational Tools for Predictive Modeling of Properties in Complex
Actinide Systems
SO COMPUTATIONAL METHODS IN LANTHANIDE AND ACTINIDE CHEMISTRY
LA English
DT Article; Book Chapter
ID DENSITY-FUNCTIONAL CALCULATIONS; ORDER REGULAR APPROXIMATION;
RAY-ABSORPTION SPECTROSCOPY; HYDROGEN-BOND DYNAMICS; RELATIVISTIC
QUANTUM-CHEMISTRY; ELECTRIC-FIELD GRADIENTS; SPIN COUPLING-CONSTANTS;
1ST-PRINCIPLES MOLECULAR-DYNAMICS; FINE-STRUCTURE SPECTROSCOPY;
TRANSITION-METAL-COMPLEXES
C1 [Autschbach, Jochen] SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.
[Govind, Niranjan; Bylaska, Eric J.] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Atta-Fynn, Raymond] Univ Texas Arlington, Dept Phys, Arlington, TX 76019 USA.
[Weare, John W.] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA.
[de Jong, Wibe A.] Lawrence Berkeley Natl Lab, Berkeley, CA USA.
RP Autschbach, J (reprint author), SUNY Buffalo, Dept Chem, Buffalo, NY 14260 USA.
RI Atta-Fynn, Raymond/G-1526-2016; Autschbach, Jochen/S-5472-2016
OI Atta-Fynn, Raymond/0000-0002-1389-9540; Autschbach,
Jochen/0000-0001-9392-877X
NR 188
TC 0
Z9 0
U1 3
U2 8
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
BN 978-1-118-68830-4; 978-1-118-68831-1
PY 2015
BP 299
EP 342
D2 10.1002/9781118688304
PG 44
WC Chemistry, Inorganic & Nuclear; Computer Science, Interdisciplinary
Applications
SC Chemistry; Computer Science
GA BD5RU
UT WOS:000361757900013
ER
PT B
AU Batista, ER
Martin, RL
Yang, P
AF Batista, Enrique R.
Martin, Richard L.
Yang, Ping
BE Dolg, M
TI Computational Studies of Bonding and Reactivity in Actinide Molecular
Complexes
SO COMPUTATIONAL METHODS IN LANTHANIDE AND ACTINIDE CHEMISTRY
LA English
DT Article; Book Chapter
ID EFFECTIVE CORE POTENTIALS; GENERALIZED GRADIENT APPROXIMATION;
DENSITY-FUNCTIONAL INVESTIGATIONS; ENERGY-ADJUSTED PSEUDOPOTENTIALS;
PYRIDINE N-OXIDE; C-H ACTIVATION; ELECTRONIC-STRUCTURE;
TRANSITION-METAL; AGOSTIC INTERACTIONS; WAVE-FUNCTIONS
C1 [Batista, Enrique R.; Martin, Richard L.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Yang, Ping] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Batista, ER (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
NR 65
TC 1
Z9 1
U1 0
U2 3
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
BN 978-1-118-68830-4; 978-1-118-68831-1
PY 2015
BP 375
EP 400
D2 10.1002/9781118688304
PG 26
WC Chemistry, Inorganic & Nuclear; Computer Science, Interdisciplinary
Applications
SC Chemistry; Computer Science
GA BD5RU
UT WOS:000361757900015
ER
PT J
AU Tian, GX
Shuh, DK
Beavers, CM
Teat, SJ
AF Tian, Guoxin
Shuh, David K.
Beavers, Christine M.
Teat, Simon J.
TI A structural and spectrophotometric study on the complexation of Am(III)
with TMOGA in comparison with the extracted complex of DMDOOGA
SO DALTON TRANSACTIONS
LA English
DT Article
ID ACTINIDE SEPARATIONS; TODGA; LANTHANIDES; ABSORPTION; LIGANDS; DIAMIDE
AB Complexation of Am(III) with tetramethyl-3-oxa-glutaramide (TMOGA, L-I) is studied by spectrophotometric titrations and single crystal X-ray diffraction. Three successive complex species, [AmLI](3+), [AmL2I](3+), and [AmL3I](3+), have been identified and their stability constants are calculated to be 3.71 +/- 0.012, 5.95 +/- 0.021, and 6.93 +/- 0.034 respectively, from the absorption spectra collected from the titrations of Am(III) with LI at 25 degrees C in 1 M NaNO3. Single crystals of AmL3I(ClO4)(3) have been grown from a HClO4 solution containing Am3+ and L-I. The crystal structure of AmL3I(ClO4)(3) shows that Am(III) is coordinated by nine oxygen atoms from three L-I ligands. The deconvoluted UV-Vis absorption spectrum of [AmL3I](3+) in aqueous solution is nearly identical to the diffusion reflectance spectrum of AmL3I(ClO4)(3) in the solid state, indicating that the coordination geometry of the complexes is nearly the same. In addition, to provide parallels to solvent exaction, the extracted Am(III) complex with N,N'-dimethyl-N,N'-dioctyl-3-oxa-glutaramide (DMDOOGA, L-II) is also prepared and studied using spectrophotometry. The similarity in UV-Vis absorption of the extracted complex of Am(III) with L-II and [AmL3I](3+) suggests that the Am(III) ion is also coordinated by three tridentate L-II ligands existing as [AmL3II](3+) in the organic phase of solvent extraction.
C1 [Tian, Guoxin] China Inst Atom Energy, Radiochem Dept, Beijing 102413, Peoples R China.
[Tian, Guoxin; Shuh, David K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Glenn T Seaborg Ctr, Berkeley, CA 94720 USA.
[Beavers, Christine M.; Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Tian, GX (reprint author), China Inst Atom Energy, Radiochem Dept, Beijing 102413, Peoples R China.
EM gtian@ciae.ac.cn; dkshuh@lbl.gov; sjteat@lbl.gov
FU National Natural Science Foundation of China [91426302]; Office of
Science, Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences, and Biosciences Heavy Element Chemistry Program of the U.S.
Department of Energy at Lawrence Berkeley National Laboratory
[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 National Natural Science Foundation of
China (91426302) and by the Director, Office of Science, Office of Basic
Energy Sciences, Division of Chemical Sciences, Geosciences, and
Biosciences Heavy Element Chemistry Program of the U.S. Department of
Energy at Lawrence Berkeley National Laboratory under Contract No.
DE-AC02-05CH11231. The Advanced Light Source and S.T. are supported by
the Director, Office of Science, Office of Basic Energy Sciences of the
U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
NR 25
TC 6
Z9 6
U1 4
U2 14
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 42
BP 18469
EP 18474
DI 10.1039/c4dt02882a
PG 6
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CU5OD
UT WOS:000363580800022
PM 26442451
ER
PT S
AU Hilbrich, T
Schulz, M
Brunst, H
Protze, J
de Supinski, BR
Muller, MS
AF Hilbrich, Tobias
Schulz, Martin
Brunst, Holger
Protze, Joachim
de Supinski, Bronis R.
Mueller, Matthias S.
BE Traff, JL
Hunold, S
Versaci, F
TI Event-Action Mappings for Parallel Tools Infrastructures
SO EURO-PAR 2015: PARALLEL PROCESSING
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 21st International Conference on Parallel and Distributed Computing
(Euro-Par)
CY AUG 24-28, 2015
CL Vienna, AUSTRIA
SP Vienna Univ Technol, Fac Informat, Res Grp Parallel Comp
AB The development of applications for High Performance Computing (HPC) systems is a challenging task. Development steps such as optimization, tuning, porting, and debugging often motivate the use of tools, many of which operate at application runtime. Current trends in the HPC community, such as increasing compute core counts and the advent of new programming paradigms challenge the development of applications, as well as the development of runtime tools. Parallel tools infrastructures can help to simplify the development and adaption of runtime tools by reducing development time and increasing applicability. They can provide reusable tool components, communication services, and abstractions for scalable tools, which preserve lessons learned from existing tools projects.
This paper defines an abstraction for a highly integrated infrastructure, which we implement in a prototype that targets MPI applications. Our abstraction enables an incorporation of common tasks such as instrumentation, i.e., observing application behavior, with existing concepts for tool communication, while at the same time enabling scalability. A formal description of our abstraction allows us to highlight its design and to differentiate it from alternatives, so tool developers have a clear understanding of the high-level approach that our infrastructure follows. Existing prototype tools that are based on this infrastructure demonstrate applicability at 1,024 and 16,384 processes respectively.
C1 [Hilbrich, Tobias; Brunst, Holger] Tech Univ Dresden, D-01062 Dresden, Germany.
[Schulz, Martin; de Supinski, Bronis R.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
[Protze, Joachim; Mueller, Matthias S.] Rhein Westfal TH Aachen, D-52056 Aachen, Germany.
[Hilbrich, Tobias; Schulz, Martin; Brunst, Holger; Protze, Joachim; de Supinski, Bronis R.; Mueller, Matthias S.] JARA High Performance Comp, D-52062 Aachen, Germany.
RP Hilbrich, T (reprint author), Tech Univ Dresden, D-01062 Dresden, Germany.
EM tobias.hilbrich@tu-dresden.de; schulzm@llnl.gov;
holger.brunst@tu-dresden.de; protze@rz.rwth-aachen.de; bronis@llnl.gov;
mueller@rz.rwth-aachen.de
NR 10
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-662-48096-0; 978-3-662-48095-3
J9 LECT NOTES COMPUT SC
PY 2015
VL 9233
BP 43
EP 54
DI 10.1007/978-3-662-48096-0_4
PG 12
WC Computer Science, Information Systems; Computer Science, Software
Engineering; Computer Science, Theory & Methods
SC Computer Science
GA BD8CB
UT WOS:000363786800004
ER
PT S
AU Sharma, K
Karlin, I
Keasler, J
McGraw, JR
Sarkar, V
AF Sharma, Kamal
Karlin, Ian
Keasler, Jeff
McGraw, James R.
Sarkar, Vivek
BE Traff, JL
Hunold, S
Versaci, F
TI Data Layout Optimization for Portable Performance
SO EURO-PAR 2015: PARALLEL PROCESSING
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 21st International Conference on Parallel and Distributed Computing
(Euro-Par)
CY AUG 24-28, 2015
CL Vienna, AUSTRIA
SP Vienna Univ Technol, Fac Informat, Res Grp Parallel Comp
ID LOCALITY
AB This paper describes a new approach to managing data layouts to optimize performance for array-intensive codes. Prior research has shown that changing data layouts (e.g., interleaving arrays) can improve performance. However, there have been two major reasons why such optimizations are not widely used in practice: (1) the challenge of selecting an optimized layout for a given computing platform, and (2) the cost of re-writing codes to use different layouts for different platforms. We describe a source-to-source code transformation process that enables the generation of different codes with different array interleavings from the same source program, controlled by data layout specifications that are defined separately from the program. Performance results for multicore versions of the benchmarks show significant benefits on four different computing platforms (up to 22.23x for IRSmk, up to 3.68x for SRAD and up to 1.82x for LULESH). We also developed a new optimization algorithm to recommend a good layout for a given source program and specific target machine characteristics. Our results show that the performance obtained using this algorithm achieves 78 %-95% performance of the best manual layout on each platform for different benchmarks (IRSmk, SRAD, LULESH).
C1 [Sharma, Kamal; Sarkar, Vivek] Rice Univ, Houston, TX 77005 USA.
[Karlin, Ian; Keasler, Jeff; McGraw, James R.] Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Sharma, K (reprint author), Rice Univ, Houston, TX 77005 USA.
EM kamal.g.sharma@rice.edu; karlin1@llnl.gov; keasler1@llnl.gov;
mcgraw1@llnl.gov; vsarkar@rice.edu
NR 16
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-662-48096-0; 978-3-662-48095-3
J9 LECT NOTES COMPUT SC
PY 2015
VL 9233
BP 250
EP 262
DI 10.1007/978-3-662-48096-0_20
PG 13
WC Computer Science, Information Systems; Computer Science, Software
Engineering; Computer Science, Theory & Methods
SC Computer Science
GA BD8CB
UT WOS:000363786800020
ER
PT S
AU Bicer, T
Gursoy, D
Kettimuthu, R
De Carlo, F
Agrawal, G
Foster, IT
AF Bicer, Tekin
Gursoy, Doga
Kettimuthu, Rajkumar
De Carlo, Francesco
Agrawal, Gagan
Foster, Ian T.
BE Traff, JL
Hunold, S
Versaci, F
TI Rapid Tomographic Image Reconstruction via Large-Scale Parallelization
SO EURO-PAR 2015: PARALLEL PROCESSING
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 21st International Conference on Parallel and Distributed Computing
(Euro-Par)
CY AUG 24-28, 2015
CL Vienna, AUSTRIA
SP Vienna Univ Technol, Fac Informat, Res Grp Parallel Comp
ID ITERATIVE RECONSTRUCTION; ACCURATE; GPUS; CT
AB Synchrotron (x-ray) light sources permit investigation of the structure of matter at extremely small length and time scales. Advances in detector technologies enable increasingly complex experiments and more rapid data acquisition. However, analysis of the resulting data then becomes a bottleneck-preventing near-real-time error detection or experiment steering. We present here methods that leverage highly parallel computers to improve the performance of iterative tomographic image reconstruction applications. We apply these methods to the conventional per-slice parallelization approach and use them to implement a novel in-slice approach that can use many more processors. To address programmability, we implement the introduced methods in high-performance MapReduce-like computing middleware, which is further optimized for reconstruction operations. Experiments with four reconstruction algorithms and two large datasets show that our methods can scale up to 8K cores on an IBM BG/Q supercomputer with almost perfect speedup and can reduce total reconstruction times for large datasets by more than 95.4% on 32K cores relative to 1K cores. Moreover, the average reconstruction times are improved from similar to 2h (256 cores) to similar to 1min (32K cores), thus enabling near-real-time use.
C1 [Bicer, Tekin; Kettimuthu, Rajkumar; Foster, Ian T.] Argonne Natl Lab, Math & Comp Sci Div, Lemont, IL 60439 USA.
[Gursoy, Doga; De Carlo, Francesco] Argonne Natl Lab, Xray Sci Div, Lemont, IL USA.
[Agrawal, Gagan] Ohio State Univ, Dept Comp Sci & Engn, Columbus, OH 43210 USA.
[Foster, Ian T.] Univ Chicago, Dept Comp Sci, Chicago, IL 60637 USA.
RP Bicer, T (reprint author), Argonne Natl Lab, Math & Comp Sci Div, Lemont, IL 60439 USA.
EM bicer@anl.gov; dgursoy@aps.anl.gov; kettimut@anl.gov;
decarlo@aps.anl.gov; agrawal@cse.ohio-state.edu; foster@anl.gov
OI Bicer, Tekin/0000-0002-8428-5159
NR 26
TC 4
Z9 4
U1 1
U2 4
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-662-48096-0; 978-3-662-48095-3
J9 LECT NOTES COMPUT SC
PY 2015
VL 9233
BP 289
EP 302
DI 10.1007/978-3-662-48096-0_23
PG 14
WC Computer Science, Information Systems; Computer Science, Software
Engineering; Computer Science, Theory & Methods
SC Computer Science
GA BD8CB
UT WOS:000363786800023
ER
PT J
AU Shonibare, OY
Wardle, KE
AF Shonibare, Olabanji Y.
Wardle, Kent E.
TI Numerical Investigation of Vertical Plunging Jet Using a Hybrid
Multifluid-VOF Multiphase CFD Solver
SO INTERNATIONAL JOURNAL OF CHEMICAL ENGINEERING
LA English
DT Article
ID DEVELOPED TURBULENT-FLOW; 2-PHASE FLOW; INTERFACE TRACKING;
IMMISCIBLE-FLUID; SURFACE-TENSION; BREAK-UP; MODELS; VOLUME; SIMULATION;
COALESCENCE
AB A novel hybrid multiphase flow solver has been used to conduct simulations of a vertical plunging liquid jet. This solver combines a multifluid methodology with selective interface sharpening to enable simulation of both the initial jet impingement and the long-time entrained bubble plume phenomena. Models are implemented for variable bubble size capturing and dynamic switching of interface sharpened regions to capture transitions between the initially fully segregated flow types into the dispersed bubbly flow regime. It was found that the solver was able to capture the salient features of the flow phenomena under study and areas for quantitative improvement have been explored and identified. In particular, a population balance approach is employed and detailed calibration of the underlying models with experimental data is required to enable quantitative prediction of bubble size and distribution to capture the transition between segregated and dispersed flow types with greater fidelity.
C1 [Shonibare, Olabanji Y.] Michigan Technol Univ, Dept Math Sci, Houghton, MI 49931 USA.
[Wardle, Kent E.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Wardle, KE (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM kwardle@anl.gov
NR 41
TC 2
Z9 2
U1 3
U2 7
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA
SN 1687-806X
EI 1687-8078
J9 INT J CHEM ENG
JI Int. J. Chem. Eng.
PY 2015
AR 925639
DI 10.1155/2015/925639
PG 14
WC Engineering, Chemical
SC Engineering
GA CU7QY
UT WOS:000363737700001
ER
PT J
AU Xu, JB
Zhang, F
Sun, BY
Du, YG
Li, GQ
Zhang, WF
AF Xu, Jianbin
Zhang, Feng
Sun, Bingyang
Du, Yingge
Li, Guoqiang
Zhang, Weifeng
TI Enhanced Photocatalytic Property of Cu Doped Sodium Niobate
SO INTERNATIONAL JOURNAL OF PHOTOENERGY
LA English
DT Article
ID VISIBLE-LIGHT IRRADIATION; RHODAMINE-B; HYDROGEN-PRODUCTION;
PHOTOASSISTED DEGRADATION; ELECTRONIC-STRUCTURE; DYE POLLUTANTS;
SOLID-SOLUTION; NANBO3; WATER; SEMICONDUCTOR
AB We investigate the photocatalytic activity of Cu doped NaNbO3 powder sample prepared by the modified polymer complex method. The photocatalytic activity of hydrogen evolution from methanol aqueous solution was improved by Cu 2.6 at% doping. The photocatalytic degradation of rhodamine B (RhB) under visible light irradiation was enhanced in comparison with pristine NaNbO3. Cu introduction improved the adsorption property of NaNbO3, judging from the Fourier transform infrared spectra. Moreover, the ultraviolet light excitation in Cu doped sample would accelerate the mineralized process.
C1 [Xu, Jianbin; Zhang, Feng; Sun, Bingyang; Li, Guoqiang; Zhang, Weifeng] Henan Univ, Sch Phys & Elect, Henan Key Lab Photovolta Mat, Kaifeng 475004, Peoples R China.
[Xu, Jianbin; Sun, Bingyang; Li, Guoqiang] Henan Univ, Sch Phys & Elect, Inst Phys Microsyst, Kaifeng 475004, Peoples R China.
[Du, Yingge] Pacific Northwest Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Li, GQ (reprint author), Henan Univ, Sch Phys & Elect, Henan Key Lab Photovolta Mat, Kaifeng 475004, Peoples R China.
EM gqli1980@henu.edu.cn; wfzhang@henu.edu.cn
RI LI, Guoqiang/G-2745-2011; zhang, feng/D-4252-2016
OI LI, Guoqiang/0000-0002-2091-8105;
FU National Natural Science Foundation of China [21103041, 51402088]; 863
Program of China [2015AA034201]
FX This work was supported by the National Natural Science Foundation of
China (21103041 and 51402088) and 863 Program of China (2015AA034201).
NR 51
TC 0
Z9 0
U1 7
U2 17
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1110-662X
EI 1687-529X
J9 INT J PHOTOENERGY
JI Int. J. Photoenergy
PY 2015
AR 846121
DI 10.1155/2015/846121
PG 8
WC Chemistry, Physical; Energy & Fuels; Optics; Physics, Atomic, Molecular
& Chemical
SC Chemistry; Energy & Fuels; Optics; Physics
GA CV1QA
UT WOS:000364031900001
ER
PT J
AU Hou, HM
Cheng, L
Richardson, T
Chen, GY
Doeff, M
Zheng, R
Russo, R
Zorba, V
AF Hou, Huaming
Cheng, Lei
Richardson, Thomas
Chen, Guoying
Doeff, Marca
Zheng, Ronger
Russo, Richard
Zorba, Vassilia
TI Three-dimensional elemental imaging of Li-ion solid-state electrolytes
using fs-laser induced breakdown spectroscopy (LIBS)
SO JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
LA English
DT Article
ID AL-SUBSTITUTED LI7LA3ZR2O12; GARNET; ABLATION; CONDUCTIVITY;
FEMTOSECOND; SURFACE; MICROSTRUCTURE; PULSE; COAL
AB Direct chemical imaging is critical to understand and control processes that affect the performance and safety of Li-ion batteries. In this work, femtosecond-Laser Induced Breakdown Spectroscopy (fs-LIBS) is introduced for 3D chemical analysis of Li-ion solid state electrolytes in electrochemical energy storage systems. Spatially resolved chemical maps of major and minor elements in solid-state electrolyte Li7La3Zr2O12 (LLZO) samples are presented, with a depth resolution of 700 nm. We implement newly-developed visualization techniques to chemically image the atomic ratio distributions in a LLZO solid state electrolyte matrix. Statistical analysis, 2D layer-by-layer analysis, 2D cross-sectional imaging and 3D reconstruction of atomic ratios are demonstrated for electrolyte samples prepared under different processing conditions. These results explain the differences in the physical properties of the samples not revealed by conventional characterization techniques, and demonstrate the ability of fs-LIBS for direct 3D elemental imaging of Li-ion battery solid-state electrolytes.
C1 [Hou, Huaming; Cheng, Lei; Richardson, Thomas; Chen, Guoying; Doeff, Marca; Russo, Richard; Zorba, Vassilia] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Hou, Huaming; Zheng, Ronger] Ocean Univ China, Opt & Optoelect Lab, Qingdao 266100, Peoples R China.
[Cheng, Lei] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Russo, Richard] Applied Spectra, Fremont, CA 94538 USA.
RP Zorba, V (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM VZormpa@lbl.gov
RI Zorba, Vassilia/C-4589-2015;
OI Doeff, Marca/0000-0002-2148-8047
FU Chemical Science Division, Office of Basic Energy Sciences; Assistant
Secretary for Energy Efficiency and Renewable Energy, Office of Vehicle
Technologies of the U.S. Department of Energy [DE-AC02-05CH11231]; Small
Business Innovation Research (SBIR) through Applied Spectra Inc.;
Berkeley Lab; Office of Science, of the U.S. Department of Energy
FX This research has been supported by the Chemical Science Division,
Office of Basic Energy Sciences, and 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. This
work was also supported by Small Business Innovation Research (SBIR)
funding through Applied Spectra Inc., and Laboratory Directed Research
and Development (LDRD) funding from Berkeley Lab, provided by the
Director, Office of Science, of the U.S. Department of Energy. Huaming
Hou would like to thank the Innovation and Research Foundation of the
Ocean University of China and the China Scholarship Council. Dr Joong
Sun Park and Professor Jordi Cabana are cordially acknowledged for
helpful discussions. This document was prepared as an account of work
sponsored by the United States Government. While this document is
believed to contain correct information, neither the United States
Government nor any agency thereof, nor the Regents of the University of
California, nor any of their employees, makes any warranty, express or
implied, or assumes any legal 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 its 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, or the Regents of the University of California. The
views and opinions of authors expressed herein do not necessarily state
or reflect those of the United States Government or any agency thereof
or the Regents of the University of California.
NR 36
TC 9
Z9 9
U1 8
U2 18
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0267-9477
EI 1364-5544
J9 J ANAL ATOM SPECTROM
JI J. Anal. At. Spectrom.
PY 2015
VL 30
IS 11
BP 2295
EP 2302
DI 10.1039/c5ja00250h
PG 8
WC Chemistry, Analytical; Spectroscopy
SC Chemistry; Spectroscopy
GA CU5PF
UT WOS:000363583700002
ER
PT J
AU Fioretti, AN
Zakutayev, A
Moutinho, H
Melamed, C
Perkins, JD
Norman, AG
Al-Jassim, M
Toberer, ES
Tamboli, AC
AF Fioretti, Angela N.
Zakutayev, Andriy
Moutinho, Helio
Melamed, Celeste
Perkins, John D.
Norman, Andrew G.
Al-Jassim, Mowafak
Toberer, Eric S.
Tamboli, Adele C.
TI Combinatorial insights into doping control and transport properties of
zinc tin nitride
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID 1ST PRINCIPLES; SOLAR-CELLS; SEMICONDUCTOR; GROWTH; ZNSNN2; ABSORPTION;
EFFICIENCY; WATER
AB ZnSnN2 is an Earth-abundant semiconductor analogous to the III-nitrides with potential as a solar absorber due to its direct bandgap, steep absorption onset, and disorder-driven bandgap tunability. Despite these desirable properties, discrepancies in the fundamental bandgap and degenerate n-type carrier density have been prevalent issues in the limited amount of literature available on this material. Using a combinatorial RF co-sputtering approach, we have explored a growth-temperature-composition space for Zn1+xSn1-xN2 over the ranges 35-340 degrees C and 0.30-0.75 Zn/(Zn + Sn). In this way, we identified an optimal set of deposition parameters for obtaining as-deposited films with wurtzite crystal structure and carrier density as low as 1.8 x 10(18) cm(-3). Films grown at 230 degrees C with Zn/(Zn + Sn) = 0.60 were found to have the largest grain size overall (70 nm diameter on average) while also exhibiting low carrier density (3 x 10(18) cm(-3)) and high mobility (8.3 cm(2) V-1 s(-1)). Using this approach, we establish the direct bandgap of cation-disordered ZnSnN2 at 1.0 eV. Furthermore, we report tunable carrier density as a function of cation composition, in which lower carrier density is observed for higher Zn content. This relationship manifests as a Burstein-Moss shift widening the apparent bandgap as cation composition moves away from Zn-rich. Collectively, these findings provide important insight into the fundamental properties of the Zn-Sn-N material system and highlight the potential to utilize ZnSnN2 for photovoltaics.
C1 [Fioretti, Angela N.; Zakutayev, Andriy; Moutinho, Helio; Perkins, John D.; Norman, Andrew G.; Al-Jassim, Mowafak; Toberer, Eric S.; Tamboli, Adele C.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Fioretti, Angela N.; Toberer, Eric S.; Tamboli, Adele C.] Colorado Sch Mines, Golden, CO 80401 USA.
[Melamed, Celeste] Harvey Mudd Coll, Claremont, CA 91711 USA.
RP Fioretti, AN (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM afiorett@mines.edu; adele.tamboli@nrel.gov
RI Norman, Andrew/F-1859-2010;
OI Norman, Andrew/0000-0001-6368-521X; Zakutayev,
Andriy/0000-0002-3054-5525; Fioretti, Angela/0000-0002-3271-9023
FU U.S. Department of Energy [De-AC36-08-GO28308]; National Renewable
Energy Laboratory; Renewable Energy Materials Research Science and
Engineering Center at the Colorado School of Mines [DMR-0820518]
FX This work was supported by the U.S. Department of Energy as a part of
the Non-Proprietary Partnering Program under Contract No.
De-AC36-08-GO28308 with the National Renewable Energy Laboratory. A.N.F.
was supported by the Renewable Energy Materials Research Science and
Engineering Center under Contract No. DMR-0820518 at the Colorado School
of Mines. Thanks to Bobby To, Patricia C. Dippo, and Adam Stokes at the
National Renewable Energy Laboratory (NREL) for SEM, PL, and TEM sample
prep. Thanks to Joshua Bauer at NREL for the property diagram
illustration.
NR 42
TC 13
Z9 13
U1 7
U2 25
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7526
EI 2050-7534
J9 J MATER CHEM C
JI J. Mater. Chem. C
PY 2015
VL 3
IS 42
BP 11017
EP 11028
DI 10.1039/c5tc02663f
PG 12
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CU6SG
UT WOS:000363663100010
ER
PT J
AU Zhang, XW
Zhang, X
Xi, BJ
Zhang, MF
AF Zhang, Xianwen
Zhang, Xin
Xi, Baojuan
Zhang, Maofeng
TI Advanced Nanomaterials for Catalysis: Synthesis, Characterization, and
Application
SO JOURNAL OF NANOMATERIALS
LA English
DT Editorial Material
C1 [Zhang, Xianwen] Hefei Univ Technol, Inst Adv Energy Technol & Equipment, Hefei 230009, Peoples R China.
[Zhang, Xianwen] Texas Tech Univ, Lubbock, TX 79409 USA.
[Zhang, Xin] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Xi, Baojuan] Natl Univ Singapore, Singapore 119077, Singapore.
[Zhang, Maofeng] Chinese Acad Sci, Hefei 230031, Peoples R China.
RP Zhang, XW (reprint author), Hefei Univ Technol, Inst Adv Energy Technol & Equipment, Hefei 230009, Peoples R China.
EM xianwen.zhang@ttu.edu
NR 0
TC 0
Z9 0
U1 3
U2 4
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-4110
EI 1687-4129
J9 J NANOMATER
JI J. Nanomater.
PY 2015
AR 541801
DI 10.1155/2015/541801
PG 1
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA CV2ZB
UT WOS:000364126700001
ER
PT J
AU Vogl, US
Lux, SF
Das, P
Weber, A
Placke, T
Kostecki, R
Winter, M
AF Vogl, U. S.
Lux, S. F.
Das, P.
Weber, A.
Placke, T.
Kostecki, R.
Winter, M.
TI The Mechanism of SEI Formation on Single Crystal Si(100), Si(110) and
Si(111) Electrodes
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LITHIUM-ION BATTERIES; GRAPHITE NEGATIVE-ELECTRODES; NANO-SILICON
ELECTRODE; PLANE SURFACE-AREA; SOLID-ELECTROLYTE; FLUOROETHYLENE
CARBONATE; ELECTROCHEMICAL PERFORMANCE; VINYLENE CARBONATE;
THERMAL-STABILITY; ANODE PERFORMANCE
AB Subsequent to our previous studies on the SET formation mechanism on the single crystal silicon (100) surface, here we report on complementary studies of the SET formation on Si surfaces with the crystal orientations (111) and (110). The differences in electrochemical behavior of the different crystal orientations are discussed - especially with regard to the effect of the SET forming electrolyte additives fluoroethylene carbonate (FEC) and vinylene carbonate (VC) added to ethylene carbonate (EC)/diethyl carbonate (DEC) based electrolytes. Fourier transform infrared spectroscopy (FUR) of the SET during early stages of SET formation and physico-chemical investigations (wetting behavior) indicate a strong dependence of the chemical composition of the SET on the surface orientation and the electrolyte composition during the early stages of lithiation of Si. However, at a higher lithiation degree less difference in the chemical composition of the SET can be observed. These findings are in agreement with those made for the SEI formation on the Si(100) surface. (C) 2015 The Electrochemical Society.
C1 [Vogl, U. S.; Lux, S. F.; Placke, T.; Winter, M.] Univ Munster, MEET Battery Res Ctr, Inst Phys Chem, D-48149 Munster, Germany.
[Vogl, U. S.; Lux, S. F.; Das, P.; Weber, A.; Kostecki, R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Envirorm Energy Technol Div, Berkeley, CA 94611 USA.
[Winter, M.] Helmholtz Inst Munster HI MS, D-48149 Munster, Germany.
RP Vogl, US (reprint author), Univ Munster, MEET Battery Res Ctr, Inst Phys Chem, D-48149 Munster, Germany.
EM r_kostecki@lbl.gov; martin.winter@uni-muenster.de
OI Weber, Adam/0000-0002-7749-1624; Das, Prodip/0000-0001-9096-3721;
Placke, Tobias/0000-0002-2097-5193
FU Assistant Secretary for Energy Efficiency and Renewable Energy, Office
of Vehicle Technologies of the U.S. Department of Energy under Batteries
for Advanced Transportation Technologies (BATT) Program
[DE-AC02-05CH11231]; Director 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 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 under the
Batteries for Advanced Transportation Technologies (BATT) Program. The
authors also would like to thank Solvay for kindly providing the FEC.
The Advanced Light Source is supported by the Director Office of
Science, Office of Basic Energy Sciences, of the U.S. Department of
Energy under Contract No. DE-AC02-05CH11231.
NR 43
TC 0
Z9 0
U1 6
U2 34
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 12
BP A2281
EP A2288
DI 10.1149/2.0361512jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CU5VO
UT WOS:000363600300009
ER
PT J
AU Alia, SM
Pylypenko, S
Neyerlin, KC
Kocha, SS
Pivovar, BS
AF Alia, Shaun M.
Pylypenko, Svitlana
Neyerlin, K. C.
Kocha, Shyam S.
Pivovar, Bryan S.
TI Platinum Nickel Nanowires as Methanol Oxidation Electrocatalysts
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID PT-NI; OXYGEN REDUCTION; ALLOY NANOPARTICLES; FUEL-CELLS; ANODE
ELECTROCATALYSTS; ELECTROOXIDATION; CATALYSTS; NANOCATALYSTS;
DURABILITY; REACTIVITY
AB Platinum (Pt) nickel (Ni) nanowires (PtNiNWs) are investigated as methanol oxidation reaction (MOR) catalysts in rotating disk electrode (RDE) half-cells under acidic conditions. Pt-ruthenium (Ru) nanoparticles have long been the state of the art MOR catalyst for direct methanol fuel cells (DMFCs) where Ru provides oxophilic sites, lowering the potential for carbon monoxide oxidation and the MOR onset. Ru, however, is a precious metal that has long term durability concerns. Ni/Ni oxide species offer a potential to replace Ru in MOR electrocatalysis. PtNiNWs were investigated for MOR and oxygen annealing was investigated as a route to improve catalyst performance (mass activity 65% greater) and stability to potential cycling. The results presented show that PtNiNWs offer significant promise in the area, but also result in Ni ion leaching that is a concern requiring further evaluation in fuel cells. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Alia, Shaun M.; Neyerlin, K. C.; Kocha, Shyam S.; Pivovar, Bryan S.] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA.
[Pylypenko, Svitlana] Colorado Sch Mines, Dept Chem & Geochem, Golden, CO 80401 USA.
RP Alia, SM (reprint author), Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA.
EM bryan.pivovar@nrel.gov
NR 36
TC 2
Z9 2
U1 12
U2 32
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 12
BP F1299
EP F1304
DI 10.1149/2.0231512jes
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CU5VO
UT WOS:000363600300056
ER
PT J
AU Chen, G
Kishimoto, H
Yamaji, K
Kuramoto, K
Gong, MY
Liu, XB
Hackett, G
Gerdes, K
Horita, T
AF Chen, Gang
Kishimoto, Haruo
Yamaji, Katsuhiko
Kuramoto, Koji
Gong, Mingyang
Liu, XingBo
Hackett, Gregory
Gerdes, Kirk
Horita, Teruhisa
TI Chemical Reaction Mechanism between A-Site Deficient La Substituted
SrTiO3 and PH3 in Coal Syngas
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID OXIDE FUEL-CELLS; SOFC ANODES; GAS; PERFORMANCE; PHOSPHORUS; PHOSPHINE;
DEGRADATION; HYDROGEN; H2S
AB Reactivity between a series of A-site deficient La substituted SrTiO3 (LST) and 1 ppm PH3 contained in coal syngas was investigated. Four LST pellets with different A-site deficiencies were annealed in simulated coal syngas and in simulated coal syngas containing 1 ppm PH3 at 900 degrees C for 100 hrs, respectively. XRD and SEM/EDS results indicate that each pellet had reacted with PH3. Little LaPO4, and much Sr-3(PO4)(2) and TiO2 were found on the surface of stoichiometric LST-1. No LaPO4 but Sr-3(PO4)(2) and TiO2 were observed on the surface of other A-site deficient specimens including LST-0.95, LST-0.9 and LST-0.85 after the exposure test. Chemical stability of LST for PH3 was effectively improved by reducing the A-site deficient composition. Sr located at grain boundaries on the surface of each LST pellet was found to possess the highest reactivity with PH3, and diffusion of Sr in the grain boundaries of LST and in Sr-3(PO4)(2) formed on the surface of LST facilitated the whole reaction. Sr consumption in LST resulted in precipitation of TiO2 and formation of LaPO4. The decrease of Sr and La chemical potentials with the increasing of A-site deficiency in LST was the dominant reaction suppression mechanism. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Chen, Gang; Kishimoto, Haruo; Yamaji, Katsuhiko; Kuramoto, Koji; Horita, Teruhisa] Natl Inst Adv Ind Sci & Technol, Tokyo, Japan.
[Gong, Mingyang; Liu, XingBo] W Virginia Univ, Mech & Aerosp Engn Dept, Morgantown, WV 26505 USA.
[Hackett, Gregory; Gerdes, Kirk] Natl Energy Technol Lab, Morgantown, WV 26507 USA.
RP Chen, G (reprint author), Northeastern Univ, Shenyang, Peoples R China.
EM chenggang@smm.neu.edu.cn
FU Japan-U.S. Collaboration on Clean Energy Technology
FX This study was supported by Japan-U.S. Collaboration on Clean Energy
Technology. The authors thank Prof. Dr. Harumi Yokokawa at National
Institute of Advanced Industrial Science and Technology of Japan for his
helpful discussions and advice.
NR 28
TC 1
Z9 1
U1 4
U2 15
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 12
BP F1342
EP F1346
DI 10.1149/2.0491512jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CU5VO
UT WOS:000363600300062
ER
PT J
AU Shinozaki, K
Zack, JW
Pylypenko, S
Pivovar, BS
Kocha, SS
AF Shinozaki, Kazuma
Zack, Jason W.
Pylypenko, Svitlana
Pivovar, Bryan S.
Kocha, Shyam S.
TI Oxygen Reduction Reaction Measurements on Platinum Electrocatalysts
Utilizing Rotating Disk Electrode Technique
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID PROTON-EXCHANGE-MEMBRANE; FUEL-CELL ELECTRODES; DOUBLE-LAYER
CAPACITANCE; ELECTROCHEMICAL IMPEDANCE SPECTROSCOPY; HYDROGEN-PEROXIDE
FORMATION; SINGLE-CRYSTAL ELECTRODES; TITANIUM-OXIDE SUPPORT; TO-CARBON
RATIO; POLYMER ELECTROLYTE; CATALYST LAYERS
AB Platinum electrocatalysts supported on high surface area and Vulcan carbon blacks (Pt/HSC, Pt/V) were characterized in rotating disk electrode (RDE) setups for electrochemical area (ECA) and oxygen reduction reaction (ORR) area specific activity (SA) and mass specific activity (MA) at 0.9 V. Films fabricated using several ink formulations and film-drying techniques were characterized for a statistically significant number of independent samples The highest quality Pt/HSC films exhibited MA 870 +/- 91 mA/mgpt and SA 864 +/- 56 mu A/cm(2)pt while Pt/V had MA 706 +/- 42 mA/mgpt and SA 1120 +/- 70 mu A/cm(2)pt when measured in 0.1 M HClO4, 20 mV/s, 100 kPa O-2 and 23 +/- 2 degrees C. An enhancement factor of 2.8 in the measured SA was observable on eliminating Nafion ionomer and employing extremely thin, uniform films (similar to 4.5 mu g/cm(pt)(2)) of Pt/HSC. The ECA for Pt/HSC (99 +/- 7 m(2)/g(pt)) and Pt/V (65 +/- 5 m(2)/gpt) were statistically invariant and insensitive to film uniformity/thickness/fabrication technique; accordingly, enhancements in MA are wholly attributable to increases in SA. Impedance measurements coupled with scanning electron microscopy were used to de-convolute the losses within the catalyst layer and ascribed to the catalyst layer resistance, oxygen diffusion, and sulfonate anion adsorption/blocking. The ramifications of these results for proton exchange membrane fuel cells have also been examined. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Shinozaki, Kazuma; Zack, Jason W.; Pylypenko, Svitlana; Pivovar, Bryan S.; Kocha, Shyam S.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Shinozaki, Kazuma; Pylypenko, Svitlana] Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA.
[Shinozaki, Kazuma] Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan.
RP Shinozaki, K (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM shinozaki@mosk.tytlabs.co.jp; shyam.kocha@nrel.gov
FU U.S. Department of Energy, Fuel Cells Technologies Program
[DE-AC36-08-GO28308]; TCRDL
FX Shyam S. Kocha gratefully acknowledges funding from the U.S. Department
of Energy, Fuel Cells Technologies Program under Contract No.
DE-AC36-08-GO28308 to the National Renewable Energy Laboratory (NREL).
Kazuma Shinozaki greatly acknowledges his Ph.D advisor Dr. Ryan Richards
(Colorado School of Mines, CSM), Dr. Yu Morimoto, Tatsuya Hatanaka and
Dr. Masaya Kawasumi (Toyota Central R&D Labs., Inc., TCRDL)) for advice
on his thesis work. Kazuma Shinozaki's stay at NREL and CSM was funded
by TCRDL. We thank Dr. Bruce E. Liebert (University of Hawai'i) for
discussions on EIS measurements, Dr. Jung Yi for sharing his expertise
on EIS modeling and Dr. Guido Bender for electrical equivalent circuit
schematics. We would also like to thank Dr. Yannick Garsany for
consulting on the rotation air dry (RAD) technique.
NR 125
TC 12
Z9 13
U1 28
U2 71
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 12
BP F1384
EP F1396
DI 10.1149/2.0551512jes
PG 13
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CU5VO
UT WOS:000363600300068
ER
PT J
AU Tylka, MM
Willit, JL
Prakash, J
Williamson, MA
AF Tylka, M. M.
Willit, J. L.
Prakash, J.
Williamson, M. A.
TI Application of Voltammetry for Quantitative Analysis of Actinides in
Molten Salts
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID KCL EUTECTIC MELT; LICL-KCL; SEMIINTEGRAL ELECTROANALYSIS; THERMODYNAMIC
PROPERTIES; URANIUM; IONS; LANTHANIDE; DIFFUSION; SHAPES
AB Our previous work ("Method Development for Quantitative Analysis of Actinides in Molten Salts" 2015)(1) demonstrated that by following a set of developed procedures and a refined data analysis method, cyclic voltammetry can be used for very precise, real-time quantitative concentration measurements of actinides in molten salts. This work examines the suitability of the established procedures over a wider range of concentrations comparable to those expected in the normal operation of an electrorefiner used in the pyrochemical processing of used nuclear fuel. We found that electrochemical methods can be used for very precise concentration measurements up to approximately 2 wt%. For higher actinide concentrations, the value of the diffusion coefficient decreases and these variations have to be taken into consideration. We also investigated the application of voltammetry for analyzing systems containing multiple elements (U3+ and Pu3+) and found that a zero current baseline determination of the second or succeeding peak in the voltammogram is not a correct approach, since that peak is affected by the tail from the peak that preceded it. We then used a different method of data analysis that allows for an accurate baseline determination and can be used to analyze systems involving more than one component. (C) The Author(s) 2015. Publighed by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. All rights reserved.
C1 [Tylka, M. M.; Willit, J. L.; Williamson, M. A.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
[Tylka, M. M.; Prakash, J.] IIT, Dept Chem & Biol Engn, Chicago, IL 60616 USA.
RP Tylka, MM (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM tylka@anl.gov
FU U.S. Department of Energy, Office of Nuclear Energy [DE-AC02-06CH11357];
Argonne, a DOE Office of Science [DE-AC02-06CH11357]
FX Argonne National Laboratory's (Argonne's) work was supported by the U.S.
Department of Energy, Office of Nuclear Energy, under Contract
DE-AC02-06CH11357. The submitted manuscript was created by Chicago
Argonne, LLC, operator of Argonne. Argonne, a DOE Office of Science
laboratory, is operated under Contract DE-AC02-06CH11357. The U.S.
Government retains for itself, and others acting on its behalf, a
paid-up nonexclusive, irrevocable worldwide license in said article to
reproduce, prepare derivative works, distribute copies to the public,
and perform publicly and display publicly, by or on behalf of the
Government.
NR 36
TC 5
Z9 5
U1 2
U2 11
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 12
BP H852
EP H859
DI 10.1149/2.0281512jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CU5VO
UT WOS:000363600300072
ER
PT J
AU Prasai, B
Wilson, AR
Wiley, BJ
Ren, Y
Petkov, V
AF Prasai, Binay
Wilson, A. R.
Wiley, B. J.
Ren, Y.
Petkov, Valeri
TI On the road to metallic nanoparticles by rational design: bridging the
gap between atomic-level theoretical modeling and reality by total
scattering experiments
SO NANOSCALE
LA English
DT Article
ID X-RAY-DIFFRACTION; FINNIS-SINCLAIR POTENTIALS; CO OXIDATION;
INTERMETALLIC COMPOUNDS; FEPD NANOPARTICLES; ALLOY FORMATION; PT-RU; AU;
PD; CATALYSTS
AB The extent to which current theoretical modeling alone can reveal real-world metallic nanoparticles (NPs) at the atomic level was scrutinized and demonstrated to be insufficient and how it can be improved by using a pragmatic approach involving straightforward experiments is shown. In particular, 4 to 6 nm in size silica supported Au100-xPdx (x = 30, 46 and 58) explored for catalytic applications is characterized structurally by total scattering experiments including high-energy synchrotron X-ray diffraction (XRD) coupled to atomic pair distribution function (PDF) analysis. Atomic-level models for the NPs are built by molecular dynamics simulations based on the archetypal for current theoretical modeling Sutton-Chen (SC) method. Models are matched against independent experimental data and are demonstrated to be inaccurate unless their theoretical foundation, i.e. the SC method, is supplemented with basic yet crucial information on the length and strength of metal-to-metal bonds and, when necessary, structural disorder in the actual NPs studied. An atomic PDF-based approach for accessing such information and implementing it in theoretical modeling is put forward. For completeness, the approach is concisely demonstrated on 15 nm in size water-dispersed Au particles explored for bio-medical applications and 16 nm in size hexane-dispersed Fe48Pd52 particles explored for magnetic applications as well. It is argued that when "tuned up" against experiments relevant to metals and alloys confined to nanoscale dimensions, such as total scattering coupled to atomic PDF analysis, rather than by mere intuition and/or against data for the respective solids, atomic-level theoretical modeling can provide a sound understanding of the synthesis-structure-property relationships in real-world metallic NPs. Ultimately this can help advance nanoscience and technology a step closer to producing metallic NPs by rational design.
C1 [Prasai, Binay; Petkov, Valeri] Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48858 USA.
[Wilson, A. R.; Wiley, B. J.] Duke Univ, Dept Chem, Durham, NC 27708 USA.
[Ren, Y.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA.
RP Petkov, V (reprint author), Cent Michigan Univ, Dept Phys, Mt Pleasant, MI 48858 USA.
EM petko1vg@cmich.edu
RI Wiley, Benjamin/A-7003-2008
FU DOE-BES [DE-SC0006877]; DOE Office of Science [DE-AC02-06CH11357];
National Science Foundation
FX We acknowledge the support by DOE-BES under Grant DE-SC0006877. This
research used resources of the Advanced Photon Source, a U.S. Department
of Energy (DOE) Office of Science User Facility operated for the DOE
Office of Science by Argonne National Laboratory under Contract No.
DE-AC02-06CH11357. A. R. W. was supported by the National Science
Foundation Graduate Research Fellow Program.
NR 103
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U1 7
U2 12
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 2015
VL 7
IS 42
BP 17902
EP 17922
DI 10.1039/c5nr04678e
PG 21
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CU6OB
UT WOS:000363650700038
PM 26463562
ER
PT J
AU Wang, LL
Tan, TL
Johnson, DD
AF Wang, Lin-Lin
Tan, Teck L.
Johnson, Duane D.
TI Nanoalloy electrocatalysis: simulating cyclic voltammetry from
configurational thermodynamics with adsorbates
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID EFFECTIVE CLUSTER INTERACTIONS; TOTAL-ENERGY CALCULATIONS; WAVE
BASIS-SET; 1ST-PRINCIPLES CALCULATION; VARIATION FORMALISM;
PHASE-DIAGRAM; METAL-ALLOYS; NANOPARTICLES; CATALYSTS; CARBON
AB We simulate the adsorption isotherms for alloyed nanoparticles (nanoalloys) with adsorbates to determine cyclic voltammetry (CV) during electrocatalysis. The effect of alloying on nanoparticle adsorption isotherms is provided by a hybrid-ensemble Monte Carlo simulation that uses the cluster expansion method extended to non-exchangeable coupled lattices for nanoalloys with adsorbates. Exemplified here for the hydrogen evolution reaction, a 2-dimensional CV is mapped for Pd-Pt nanoalloys as a function of both electrochemical potential and the global Pt composition, and shows a highly non-linear alloying effect on CV. Detailed features in CV arise from the interplay among the H-adsorption in multiple sites that is closely correlated with alloy configurations, which are in turn affected by the H-coverage. The origins of specific features in CV curves are assigned. The method provides a more complete means to design nanoalloys for electrocatalysis.
C1 [Wang, Lin-Lin; Johnson, Duane D.] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA.
[Tan, Teck L.] Agcy Sci Technol & Res, Inst High Performance Comp, Singapore 138632, Singapore.
[Johnson, Duane D.] Iowa State Univ, Dept Mat Sci & Engn, Ames, IA 50011 USA.
RP Wang, LL (reprint author), Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA.
EM llw@ameslab.gov; ddj@ameslab.gov
OI Johnson, Duane/0000-0003-0794-7283
FU U.S. Department of Energy (DOE), Office of Science, Basic Energy
Sciences, Materials Science and Engineering Division; Ames Laboratory
LDRD; DOE [DE-AC02-07CH11358]; National Science Foundation [DMR-012448];
Materials Computation Center [DMR-0325939]
FX The U.S. Department of Energy (DOE), Office of Science, Basic Energy
Sciences, Materials Science and Engineering Division, and Ames
Laboratory LDRD funding, supported this work for materials discovery and
design. The research was performed at the Ames Laboratory, which is
operated for DOE by Iowa State University under Contract No.
DE-AC02-07CH11358. We modified the thesis version of TTK code developed
by T.L.T. at the University of Illinois Urbana Champaign
(http://hdl.handle.net/2142/24227), which was supported by the National
Science Foundation (grant DMR-012448) and the Materials Computation
Center (grant DMR-0325939).
NR 51
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U1 2
U2 16
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 2015
VL 17
IS 42
BP 28103
EP 28111
DI 10.1039/c5cp00394f
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CU7AJ
UT WOS:000363686800019
PM 25766277
ER
PT J
AU Malacrida, P
Casalongue, HGS
Masini, F
Kaya, S
Hernandez-Fernandez, P
Deiana, D
Ogasawara, H
Stephens, IEL
Nilsson, A
Chorkendorff, I
AF Malacrida, Paolo
Casalongue, Hernan G. Sanchez
Masini, Federico
Kaya, Sarp
Hernandez-Fernandez, Patricia
Deiana, Davide
Ogasawara, Hirohito
Stephens, Ifan E. L.
Nilsson, Anders
Chorkendorff, Ib
TI Direct observation of the dealloying process of a platinum-yttrium
nanoparticle fuel cell cathode and its oxygenated species during the
oxygen reduction reaction
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID RAY PHOTOELECTRON-SPECTROSCOPY; TRANSITION-METAL-ALLOYS;
ELECTROCATALYTIC PROPERTIES; ELECTROREDUCTION ACTIVITY;
SURFACE-COMPOSITION; THIN-FILMS; PT-SKIN; OXIDE; STABILITY; CATALYSTS
AB Size-selected 9 nm PtxY nanoparticles have recently shown an outstanding catalytic activity for the oxygen reduction reaction, representing a promising cathode catalyst for proton exchange membrane fuel cells (PEMFCs). Studying their electrochemical dealloying is a fundamental step towards the understanding of both their activity and stability. Herein, size-selected 9 nm PtxY nanoparticles have been deposited on the cathode side of a PEMFC specifically designed for in situ ambient pressure X-ray photoelectron spectroscopy (APXPS). The dealloying mechanism was followed in situ for the first time. It proceeds through the progressive oxidation of alloyed Y atoms, soon leading to the accumulation of Y3+ cations at the cathode. Acid leaching with sulfuric acid is capable of accelerating the dealloying process and removing these Y3+ cations which might cause long term degradation of the membrane. The use of APXPS under near operating conditions allowed observing the population of oxygenated surface species as a function of the electrochemical potential. Similar to the case of pure Pt nanoparticles, non-hydrated hydroxide plays a key role in the ORR catalytic process.
C1 [Malacrida, Paolo; Masini, Federico; Hernandez-Fernandez, Patricia; Stephens, Ifan E. L.; Chorkendorff, Ib] Tech Univ Denmark DTU, Dept Phys, CINF, DK-2800 Lyngby, Denmark.
[Casalongue, Hernan G. Sanchez; Kaya, Sarp; Nilsson, Anders] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Innovat Hub, JCAP, Berkeley, CA 94720 USA.
[Kaya, Sarp] Koc Univ, Dept Chem, TR-34450 Istanbul, Turkey.
[Deiana, Davide] Tech Univ Denmark, CEN, DK-2800 Lyngby, Denmark.
[Ogasawara, Hirohito; Nilsson, Anders] SLAC Natl Accelerator Lab, SSRL, Menlo Pk, CA 94025 USA.
RP Chorkendorff, I (reprint author), Tech Univ Denmark DTU, Dept Phys, CINF, DK-2800 Lyngby, Denmark.
EM ibchork@fysik.dtu.dk
RI Kaya, Sarp/C-4001-2008; Ogasawara, Hirohito/D-2105-2009; Chorkendorff,
Ib/C-7282-2008
OI Kaya, Sarp/0000-0002-2591-5843; Ogasawara, Hirohito/0000-0001-5338-1079;
Chorkendorff, Ib/0000-0003-2738-0325
FU Danish Council for Strategic Research's project NACORR [12-132695];
Danish National Research Foundation's Center for Individual Nanoparticle
Functionality [DNRF54]; Joint Center for Artificial Photosynthesis Award
[DE-SC0004993]; Precursory Research for Embryonic Science and Technology
(PRESTO), Japan Science and Technology Agency (JST)
FX For funding of this work we gratefully acknowledge the Danish Council
for Strategic Research's project NACORR (12-132695) and the Danish
National Research Foundation's Center for Individual Nanoparticle
Functionality (DNRF54). This work was performed in collaboration with
the Joint Center for Artificial Photosynthesis, a Department of Energy
(DOE) Energy Innovation Hub: the experimental work was supported by the
Joint Center for Artificial Photosynthesis Award DE-SC0004993.
Furthermore we gratefully acknowledge the support from Precursory
Research for Embryonic Science and Technology (PRESTO), Japan Science
and Technology Agency (JST). APXPS experiments were carried out at the
Stanford Synchrotron Radiation Lightsource (SSRL), a division of SLAC
National Accelerator Laboratory and an Office of Science user facility
operated by Stanford University for the U.S. Department of Energy.
NR 56
TC 8
Z9 8
U1 18
U2 65
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 2015
VL 17
IS 42
BP 28121
EP 28128
DI 10.1039/c5cp00283d
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CU7AJ
UT WOS:000363686800021
PM 25772332
ER
PT J
AU Gallagher, JR
Childers, DJ
Zhao, HY
Winans, RE
Meyer, RJ
Miller, JT
AF Gallagher, James R.
Childers, David J.
Zhao, Haiyan
Winans, Randall E.
Meyer, Randall J.
Miller, Jeffrey T.
TI Structural evolution of an intermetallic Pd-Zn catalyst selective for
propane dehydrogenation
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID X-RAY-DIFFRACTION; ABSORPTION SPECTROSCOPY; SUPPORTED PALLADIUM;
REFORMING CATALYSTS; DYNAMIC STRUCTURE; PD/ZNO CATALYSTS; SURFACE
ALLOYS; COMPOUND ZNPD; PARTICLE-SIZE; METHANOL
AB We report the structural evolution of Pd-Zn alloys in a 3.6% Pd-12% Zn/Al2O3 catalyst which is selective for propane dehydrogenation. High signal-to-noise, in situ synchrotron X-ray diffraction (XRD) was used quantitatively, in addition to in situ diffuse-reflectance infrared Fourier transform spectroscopy (DRIFTS) and extended X-ray absorption fine structure (EXAFS) to follow the structural changes in the catalyst as a function of reduction temperature. XRD in conjunction with DRIFTS of adsorbed CO indicated that the beta(1)-PdZn intermetallic alloy structure formed at reduction temperatures as low as 230 degrees C, likely first at the surface, but did not form extensively throughout the bulk until 500 degrees C which was supported by in situ EXAFS. DRIFTS results suggested there was little change in the surfaces of the nanoparticles above 325 degrees C. The intermetallic alloy which formed was Pd-rich at all temperatures but became less Pd-rich with increasing reduction temperature as more Zn incorporated into the structure. In addition to the b1-PdZn alloy, a solid solution phase with face-center cubic structure (alpha-PdZn) was present in the catalyst, also becoming more Zn-rich with increasing reduction temperature.
C1 [Gallagher, James R.; Miller, Jeffrey T.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
[Childers, David J.; Meyer, Randall J.] Univ Illinois, Dept Chem Engn, Chicago, IL 60607 USA.
[Zhao, Haiyan; Winans, Randall E.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA.
RP Miller, JT (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM millerjt@anl.gov
RI Gallagher, James/E-4896-2014; BM, MRCAT/G-7576-2011
OI Gallagher, James/0000-0002-5628-5178;
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; National Science Foundation
[CBET-747646]; U.S. Department of Energy, Office of Basic Energy
Sciences [DE-AC02-06CH11357]; Department of Energy
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. DJC and RJM thank the National
Science Foundation (CBET-747646) for financial support. 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.
MRCAT operations are supported by the Department of Energy and the MRCAT
member institutions. The authors also acknowledge the use of beamline
11-ID-C.
NR 62
TC 6
Z9 6
U1 8
U2 54
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 2015
VL 17
IS 42
BP 28144
EP 28153
DI 10.1039/c5cp00222b
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CU7AJ
UT WOS:000363686800024
PM 25792336
ER
PT J
AU Kameche, F
Ngo, AT
Salzemann, C
Cordeiro, M
Sutter, E
Petit, C
AF Kameche, Farid
Anh-Tu Ngo
Salzemann, Caroline
Cordeiro, Marco
Sutter, Eli
Petit, Christophe
TI Role of the nanocrystallinity on the chemical ordering of CoxPt100-x
nanocrystals synthesized by wet chemistry
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID COPT NANOPARTICLES; MAGNETIC-PROPERTIES; FEPT NANOPARTICLES;
PHASE-TRANSFER; NANOALLOYS; PLATINUM; SIZE; REDUCTION; ALLOYS; GOLD
AB CoxPt100-x nanoalloys have been synthesized by two different chemical processes either at high or at low temperature. Their physical properties and the order/disorder phase transition induced by annealing have been investigated depending on the route of synthesis. It is demonstrated that the chemical synthesis at high temperature allows stabilization of the fcc structure of the native nanoalloys while the soft chemical approach yields mainly poly or non crystalline structure. As a result the approach of the order/disorder phase transition is strongly modified as observed by high-resolution transmission electron microscopy (HR-TEM) studies performed during in situ annealing of the different nanoalloys. The control of the nanocrystallinity leads to significant decrease in the chemical ordering temperature as the ordered structure is observed at temperatures as low as 420 degrees C. This in turn preserves the individual nanocrystals and prevents their coalescence usually observed during the annealing necessary for the transition to an ordered phase.
C1 [Kameche, Farid; Anh-Tu Ngo; Salzemann, Caroline; Petit, Christophe] Univ Paris 06, Sorbonne Univ, MONARIS, UMR 8233, F-75005 Paris, France.
[Kameche, Farid; Anh-Tu Ngo; Salzemann, Caroline; Petit, Christophe] CNRS, MONARIS, UMR 8233, F-75005 Paris, France.
[Cordeiro, Marco; Sutter, Eli] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Petit, C (reprint author), Univ Paris 06, Sorbonne Univ, MONARIS, UMR 8233, 4 Pl Jussieu, F-75005 Paris, France.
EM christophe.petit@upmc.fr
RI Cordeiro, Marco Aurelio/G-4843-2012
OI Cordeiro, Marco Aurelio/0000-0001-6287-3083
FU French ANR [ANR-11-BS10-018]; LabEx MiChem part of French state funds
[ANR-11-IDEX-0004-02]; U.S. Department of Energy, Office of Basic Energy
Sciences [DE-SC0012704]
FX This work was supported by the French ANR within the program
"Nanocrisnet'' under Contract ANR-11-BS10-018 and by the LabEx MiChem
part of French state funds managed by the ANR within the
"Investissements d'Avenir'' program under reference ANR-11-IDEX-0004-02.
This research has been carried out in part at the Center for Functional
Nanomaterials, Brookhaven National Laboratory, which is supported by the
U.S. Department of Energy, Office of Basic Energy Sciences, under
Contract No. DE-SC0012704. Thanks are also due to the "Service commun de
microscopie de l'UFR de Chimie de l'UPMC'' and to S. Casale for their
help in the TEM characterization of the nanocrystals.
NR 37
TC 0
Z9 0
U1 2
U2 27
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 2015
VL 17
IS 42
BP 28162
EP 28170
DI 10.1039/c5cp01062d
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CU7AJ
UT WOS:000363686800026
PM 25805247
ER
PT J
AU Villa, A
Chan-Thaw, CE
Campisi, S
Bianchi, CL
Wang, D
Kotula, PG
Kubel, C
Prati, L
AF Villa, Alberto
Chan-Thaw, Carine E.
Campisi, Sebastiano
Bianchi, Claudia L.
Wang, Di
Kotula, Paul G.
Kuebel, Christian
Prati, Laura
TI AuRu/AC as an effective catalyst for hydrogenation reactions
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID GAMMA-VALEROLACTONE; GOLD NANOPARTICLES; BIMETALLIC CATALYSTS; SELECTIVE
OXIDATION; CONVERSION; GLYCEROL; CHEMICALS; BIOMASS; METAL; ALCOHOLS
AB AuRu bimetallic catalysts have been prepared by sequential deposition of Au on Ru or vice versa obtaining different nanostructures: when Ru has been deposited on Au, a Au-core-Ru-shell has been observed, whereas the deposition of Au on Ru leads to a bimetallic phase with Ru enrichment on the surface. In the latter case, the unexpected Ru enrichment could be attributed to the weak adhesion of Ru on the carbon support, thus allowing Ru particles to diffuse on Au particles. Both structures result very active in catalysing the liquid phase hydrogenolysis of glycerol and levulinic acid but the activity, the selectivity and the stability depend on the structure of the bimetallic nanoparticles. Ru@Au/AC core-shell structure mostly behaved as the monometallic Ru, whereas the presence of bimetallic AuRu phase in Au@Ru/AC provides a great beneficial effect on both activity and stability.
C1 [Villa, Alberto; Chan-Thaw, Carine E.; Campisi, Sebastiano; Bianchi, Claudia L.; Prati, Laura] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy.
[Wang, Di; Kuebel, Christian] Karlsruhe Inst Technol, Inst Nanotechnol, D-76344 Eggenstein Leopoldshafen, Germany.
[Wang, Di; Kuebel, Christian] Karlsruhe Inst Technol, Karlsruhe Nano Micro Facil, D-76344 Eggenstein Leopoldshafen, Germany.
[Kotula, Paul G.] Sandia Natl Labs, Mat Characterizat Dept, Albuquerque, NM 87185 USA.
RP Prati, L (reprint author), Univ Milan, Dipartimento Chim, Via Golgi 19, I-20133 Milan, Italy.
EM Laura.Prati@unimi.it
RI Campisi, Sebastiano/N-9722-2013; Kotula, Paul/A-7657-2011; Bianchi,
Claudia /C-7067-2013; Villa, Alberto/H-7355-2013; Prati,
Laura/Q-3970-2016; Chan-Thaw, Carine /O-9785-2014;
OI Kotula, Paul/0000-0002-7521-2759; Bianchi, Claudia /0000-0002-9702-6949;
Villa, Alberto/0000-0001-8656-6256; Prati, Laura/0000-0002-8227-9505;
Chan-Thaw, Carine /0000-0002-7330-9629; Wang, Di/0000-0001-9817-7047;
Kuebel, Christian/0000-0001-5701-4006
FU Karlsruhe Nano Micro Facility (KNMF)
FX TEM characterization was carried out in KIT and sponsored by Karlsruhe
Nano Micro Facility (KNMF).
NR 40
TC 4
Z9 4
U1 11
U2 40
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 2015
VL 17
IS 42
BP 28171
EP 28176
DI 10.1039/c5cp00632e
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CU7AJ
UT WOS:000363686800027
PM 25812621
ER
PT J
AU Lindemann, WR
Philiph, RL
Chan, DWW
Ayers, CT
Perez, EM
Beckman, SP
Strzalka, J
Chaudhary, S
Vaknin, D
AF Lindemann, W. R.
Philiph, R. L.
Chan, D. W. W.
Ayers, C. T.
Perez, E. M.
Beckman, S. P.
Strzalka, J.
Chaudhary, S.
Vaknin, D.
TI Oriented polyvinylidene fluoride-trifluoroethylene (P(VDF-TrFE)) films
by Langmuir-Blodgett deposition: a synchrotron X-ray diffraction study
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PYROELECTRIC ENERGY CONVERTER; FERROELECTRIC POLYMERS; VINYLIDENE
FLUORIDE; PHASE-TRANSITION; CRYSTALLIZATION; COPOLYMERS; TEMPERATURE;
CYCLE
AB Langmuir-Blodgett films of polyvinylidene fluoride trifluoroethylene - P(VDF-TrFE)-copolymers possess substantially improved electrocaloric and pyroelectric properties, when compared with conventionally spin-cast films. In order to rationalize this, we prepared single-layered films of P(VDF-TrFE) (70 : 30) using both deposition techniques. Grazing incidence wide-angle X-ray scattering (GIWAXS), reveals that Langmuir-Blodgett deposited films have a higher concentration of the ferroelectric beta-phase crystals, and that these films are highly oriented with respect to the substrate. Based on these observations, we suggest alternative means of deposition, which may substantially enhance the electrocaloric effect in P(VDF-TrFE) films. This development has significant implications for the potential use of P(VDF-TrFE) in solid-state refrigeration.
C1 [Lindemann, W. R.; Philiph, R. L.; Perez, E. M.; Beckman, S. P.] Iowa State Univ, Dept Mat Engn, Ames, IA 50011 USA.
[Lindemann, W. R.; Vaknin, D.] Ames Natl Lab, Ames, IA 50011 USA.
[Lindemann, W. R.] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
[Philiph, R. L.] Univ Washington, Dept Bioengn, Seattle, WA 98105 USA.
[Chan, D. W. W.; Ayers, C. T.; Chaudhary, S.] Iowa State Univ, Dept Elect & Comp Engn, Ames, IA 50011 USA.
[Beckman, S. P.] Washington State Univ, Sch Mech & Mat Engn, Pullman, WA 99164 USA.
[Strzalka, J.] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
[Vaknin, D.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
RP Vaknin, D (reprint author), Ames Natl Lab, Ames, IA 50011 USA.
EM vaknin@ameslab.gov
RI Vaknin, David/B-3302-2009;
OI Vaknin, David/0000-0002-0899-9248; Lindemann,
William/0000-0002-5967-3192
FU Office of Basic Energy Sciences, U.S. Department of Energy
[DE-AC02-07CH11358]; National Science Foundation [DMR-1105641]; DOE
Office of Science [DE-AC02-06CH11357]
FX Ames Laboratory is funded by the Office of Basic Energy Sciences, U.S.
Department of Energy under Contract No. DE-AC02-07CH11358. Scott P.
Beckman is grateful to the National Science Foundation for support
through grant DMR-1105641. We gratefully acknowledge Peter Onstad's
support for this work. This research used resources of the Advanced
Photon Source, a U.S. Department of Energy (DOE) Office of Science User
Facility operated for the DOE Office of Science by Argonne National
Laboratory under Contract No. DE-AC02-06CH11357.
NR 26
TC 1
Z9 1
U1 0
U2 13
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 2015
VL 17
IS 43
BP 29335
EP 29339
DI 10.1039/c5cp04307g
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CV1ND
UT WOS:000364024100097
PM 26473177
ER
PT J
AU Whitelam, S
AF Whitelam, Stephen
TI Hierarchical assembly may be a way to make large information-rich
structures
SO SOFT MATTER
LA English
DT Article
ID DYNAMIC PATHWAYS; BUILDING-BLOCKS; ATTRACTION; CRYSTALS; DESIGN
AB Self-assembly in the laboratory can now yield 'information-rich' nanostructures in which each component is of a distinct type and has a defined spatial position. Ensuring the thermodynamic stability of such structures requires inter-component interaction energies to increase logarithmically with structure size, in order to counter the entropy gained upon mixing component types in solution. However, self-assembly in the presence of strong interactions results in general in kinetic trapping, so suggesting a limit to the size of an (equilibrium) structure that can be self-assembled from distinguishable components. Here we study numerically a two-dimensional hierarchical assembly scheme already considered in experiment. We show that this scheme is immune to the kinetic traps associated with strong 'native' interactions (interactions designed to stabilize the intended structure), and so, in principle, offers a way to make large information-rich structures. In this scheme the size of an assembled structure scales exponentially with the stage of assembly, and assembly can continue as long as random motion is able to bring structures into contact. The resulting superstructure could provide a template for building in the third dimension. The chief drawback of this scheme is that it is particularly susceptible to kinetic traps that result from 'non-native' interactions (interactions not required to stabilize the intended structure); the scale on which such a scheme can be realized therefore depends upon how effectively this latter kind of interaction can be suppressed.
C1 [Whitelam, Stephen] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Whitelam, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM swhitelam@lbl.gov
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 This work was done at the Molecular Foundry at Lawrence Berkeley
National Laboratory, 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 53
TC 5
Z9 5
U1 0
U2 9
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 2015
VL 11
IS 42
BP 8225
EP 8235
DI 10.1039/c5sm01375e
PG 11
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CU9MA
UT WOS:000363867400004
PM 26350267
ER
PT J
AU Kanazawa, K
Koike, Y
Metz, A
Pitonyak, D
AF Kanazawa, K.
Koike, Y.
Metz, A.
Pitonyak, D.
TI Transverse Single-Spin Asymmetries in Proton-Proton Collisions at the
AFTER@LHC Experiment
SO ADVANCES IN HIGH ENERGY PHYSICS
LA English
DT Article
ID DEEP-INELASTIC SCATTERING; HADRONIC PION-PRODUCTION; CHIRAL-ODD
CONTRIBUTION; PHOTON PRODUCTION; HARD-SCATTERING; ANALYZING POWER;
LEPTOPRODUCTION; FRAGMENTATION; POLARIZATION; BEAM
AB We present results for transverse single-spin asymmetries in proton-proton collisions at kinematics relevant for AFTER, a proposed fixed-target experiment at the Large Hadron Collider. These include predictions for pion, jet, and direct photon production from analytical formulas already available in the literature. We also discuss specific measurements that will benefit from the higher luminosity of AFTER, which could help resolve an almost 40-year puzzle of what causes transverse single-spin asymmetries in proton-proton collisions.
C1 [Kanazawa, K.; Metz, A.] Temple Univ, Dept Phys, SERC, Philadelphia, PA 19122 USA.
[Koike, Y.] Niigata Univ, Dept Phys, Niigata 9502181, Japan.
[Pitonyak, D.] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA.
RP Pitonyak, D (reprint author), Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA.
EM dpitonyak@quark.phy.bnl.gov
FU Japanese Society of Promotion of Science [26287040]; National Science
Foundation [PHY-1205942]; RIKEN BNL Research Center
FX This work has been supported by the Grant-in-Aid for Scientific Research
from the Japanese Society of Promotion of Science under Contract no.
26287040 (Y. Koike), the National Science Foundation under Contract no.
PHY-1205942 (K. Kanazawa and A. Metz), and the RIKEN BNL Research Center
(D. Pitonyak).
NR 76
TC 1
Z9 1
U1 0
U2 5
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA
SN 1687-7357
EI 1687-7365
J9 ADV HIGH ENERGY PHYS
JI Adv. High. Energy Phys.
PY 2015
AR 257934
DI 10.1155/2015/257934
PG 9
WC Physics, Particles & Fields
SC Physics
GA CT8YK
UT WOS:000363102600001
ER
PT J
AU Liu, QB
Feng, W
AF Liu, Qibo
Feng, Wei
TI Research on the Efficiency and Economic Impact of Energy-Saving
Transformation of Residential Buildings in Different Climatic Regions of
China
SO ADVANCES IN MATERIALS SCIENCE AND ENGINEERING
LA English
DT Article
AB In China, the transformation of existing buildings is confronted with various problems in aspects ranging from technology to policy and even to economic efficiency, which restrains the pace of existing building transformation. Aiming at these conditions, a building model is established with simulation software in the research herein to deeply analyze the energy-saving effect of building envelope transformation in different climatic regions and its economic efficiency based on regional and national policies. The research results show that any single technology is difficult to completely satisfy the requirements of current energy efficiency standards, and technical measures should be taken according to different climatic regions. For the northern heating area, the building envelope transformation must be carried out simultaneously with the transformation of heat metering. Policy formulation and fund determination for the energy-saving transformation of existing buildings in China should be more flexible based on transformation effect and rely more on social and commercial forces rather than solely on the promotion of government.
C1 [Liu, Qibo] Changan Univ, Dept Architecture, Xian 710061, Shaanxi, Peoples R China.
[Feng, Wei] Lawrence Berkeley Natl Lab, China Energy Grp, Berkeley, CA 94720 USA.
RP Liu, QB (reprint author), Changan Univ, Dept Architecture, Xian 710061, Shaanxi, Peoples R China.
EM linka_0@163.com
FU DOE's Building Technology Project [DE-AC02-05CH11231]; Shaanxi
Administration of Foreign Expert
FX The authors acknowledge the funding support from DOE's Building
Technology Project (DE-AC02-05CH11231), 2014 merit funded projects of
Shaanxi Administration of Foreign Expert < public building energy
efficiency design technology group research in typical climate >.
NR 22
TC 0
Z9 0
U1 1
U2 3
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA
SN 1687-8434
EI 1687-8442
J9 ADV MATER SCI ENG
JI Adv. Mater. Sci. Eng.
PY 2015
AR 634904
DI 10.1155/2015/634904
PG 9
WC Materials Science, Multidisciplinary
SC Materials Science
GA CU6JZ
UT WOS:000363639600001
ER
PT J
AU Wongpan, P
Langhorne, PJ
Dempsey, DE
Hahn-Woernle, L
Sun, ZF
AF Wongpan, Pat
Langhorne, Patricia J.
Dempsey, David E.
Hahn-Woernle, Lisa
Sun, Zhifa
TI Simulation of the crystal growth of platelet sea ice with diffusive heat
and mass transfer
SO ANNALS OF GLACIOLOGY
LA English
DT Article
DE Antarctic glaciology; sea ice; sea-ice growth and decay; sea-ice
modelling; sea-ice/ice-shelf interactions
ID MCMURDO SOUND; GREASE ICE; ANTARCTICA; OCEAN; SOLIDIFICATION; RATES;
WATER
AB Antarctic coastal sea ice often grows in water that has been supercooled by interaction with an ice shelf. In these situations, ice crystals can form at depth, rise and deposit under the sea-ice cover to form a porous layer that eventually consolidates near the base of the existing sea ice. The least consolidated portion is called the sub-ice platelet layer. Congelation growth eventually causes the sub-ice platelet layer to become frozen into the sea-ice cover as incorporated platelet ice. In this study, we simulate these processes in three dimensions using Voronoi dynamics to govern crystal growth kinetics. Platelet deposition, in situ growth and incorporation into the sea-ice cover are integrated into the model. Heat and mass transfer are controlled by diffusion. We extract and compare spatial temporal distributions of porosity, salinity, temperature and crystallographic c-axes with observations from McMurdo Sound, Antarctica. The model captures the crystallographic structure of incorporated platelet ice as well as the topology of the sub-ice platelet layer. The solid fraction, which has previously been poorly constrained, is simulated to be similar to 0.22, in good agreement with an earlier estimate of 0.25 +/- 0.06. This property of the sub-ice platelet layer is important for biological processes, and for the freeboard-thickness relationship around Antarctica.
C1 [Wongpan, Pat; Langhorne, Patricia J.; Dempsey, David E.; Hahn-Woernle, Lisa; Sun, Zhifa] Univ Otago, Dept Phys, Dunedin, New Zealand.
[Dempsey, David E.] Los Alamos Natl Lab, Los Alamos, NM USA.
[Hahn-Woernle, Lisa] Swiss Fed Inst Technol, Zurich, Switzerland.
[Hahn-Woernle, Lisa] Univ Utrecht, Utrecht, Netherlands.
RP Wongpan, P (reprint author), Univ Otago, Dept Phys, Dunedin, New Zealand.
EM pat.wongpan@postgrad.otago.ac.nz
RI Dempsey, David/B-9115-2015
OI Dempsey, David/0000-0003-2135-5129
FU University of Otago publishing bursary
FX P.W. has been supported by a University of Otago publishing bursary. We
acknowledge Craig Stevens, Michael Williams and Sarah Wakes for helpful
suggestions. The numerical results were simulated on the University of
Otago Vulcan cluster. We acknowledge Lars Smedsrud, an anonymous
reviewer and the editors, whose suggestions and comments helped improve
and clarify earlier versions of the manuscript.
NR 39
TC 3
Z9 4
U1 0
U2 4
PU INT GLACIOL SOC
PI CAMBRIDGE
PA LENSFIELD RD, CAMBRIDGE CB2 1ER, ENGLAND
SN 0260-3055
EI 1727-5644
J9 ANN GLACIOL
JI Ann. Glaciol.
PY 2015
VL 56
IS 69
BP 127
EP 136
DI 10.3189/2015AoG69A777
PN 1
PG 10
WC Geography, Physical; Geosciences, Multidisciplinary
SC Physical Geography; Geology
GA CT8RE
UT WOS:000363082900016
ER
PT S
AU Quigg, C
AF Quigg, Chris
BE Holstein, BR
TI Electroweak Symmetry Breaking in Historical Perspective
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE spontaneous symmetry breaking; electroweak symmetry breaking; Higgs
boson; 1-TeV scale; Large Hadron Collider
ID LARGE HADRON COLLIDER; WEAK-INTERACTIONS; HIGGS-BOSON; BROKEN
SYMMETRIES; GAUGE-INVARIANCE; PARITY CONSERVATION; MASSLESS PARTICLES;
GOLDSTONE THEOREM; FERMI INTERACTION; ATLAS DETECTOR
AB The discovery of the Higgs boson is a major milestone in our progress toward understanding the natural world. A particular aim of this review is to show how diverse ideas came together in the conception of electroweak symmetry breaking that led up to the discovery. I also survey what we know now that we did not know before, what properties of the Higgs boson remain to be established, and what new questions we may now hope to address.
C1 Fermilab Natl Accelerator Lab, Dept Theoret Phys, Batavia, IL 60510 USA.
RP Quigg, C (reprint author), Fermilab Natl Accelerator Lab, Dept Theoret Phys, POB 500, Batavia, IL 60510 USA.
NR 99
TC 3
Z9 3
U1 3
U2 7
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 25
EP 42
DI 10.1146/annurev-nucl-102313-025537
PG 18
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100002
ER
PT S
AU Adey, D
Bayes, R
Bross, AD
Snopok, P
AF Adey, David
Bayes, Ryan
Bross, Alan D.
Snopok, Pavel
BE Holstein, BR
TI nuSTORM and a Path to a Muon Collider
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE sterile neutrinos; neutrino cross sections; ionization cooling; muon
collider
ID NEUTRINO-OSCILLATION EXPERIMENTS; BARYON ACOUSTIC-OSCILLATIONS;
NUCLEAR-POWER-REACTOR; LONG-BASE-LINE; SEARCH; GALLEX; BEAM; APPEARANCE;
HOMESTAKE; DETECTOR
AB This article reviews the current status of the nuSTORM facility and shows how it can be utilized to perform the next step on the path toward the realization of a mu(+)mu(-) collider. This review includes the physics motivation behind nuSTORM, a detailed description of the facility and the neutrino beams it can produce, and a summary of the short-baseline neutrino oscillation physics program that can be carried out at the facility. The basic idea for nuSTORM (the production of neutrino beams from the decay of muons in a racetrack-like decay ring) was discussed in the literature more than 30 years ago in the context of searching for noninteracting (sterile) neutrinos. However, only in the past 5 years has the concept been fully developed, motivated in large part by the facility's unmatched reach in addressing the evolving data on oscillations involving sterile neutrinos. Finally, this article reviews the basics of the mu(+)mu(-) collider concept and describes how nuSTORM provides a platform to test advanced concepts for six-dimensional muon ionization cooling.
C1 [Adey, David; Bross, Alan D.] Fermilab Natl Accelerator Lab, Accelerator Phys Ctr, Batavia, IL 60510 USA.
[Bayes, Ryan] Univ Glasgow, Sch Phys & Astron, Glasgow G12 8QQ, Lanark, Scotland.
[Snopok, Pavel] IIT, Dept Phys, Chicago, IL 60616 USA.
RP Adey, D (reprint author), Fermilab Natl Accelerator Lab, Accelerator Phys Ctr, POB 500, Batavia, IL 60510 USA.
NR 136
TC 1
Z9 1
U1 0
U2 1
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 145
EP 175
DI 10.1146/annurev-nucl-102014-021930
PG 31
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100007
ER
PT S
AU Kharzeev, DE
AF Kharzeev, Dmitri E.
BE Holstein, BR
TI Topology, Magnetic Field, and Strongly Interacting Matter
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE quark-gluon plasma; topological solutions; heavy-ion collisions; Dirac
semimetals
ID HEAVY-ION COLLISIONS; FINITE-TEMPERATURE; PARITY VIOLATION; EARLY
UNIVERSE; GAUGE-THEORIES; SOFT POMERON; ODD BUBBLES; HOT QCD;
INSTANTONS; NONCONSERVATION
AB Gauge theories with compact symmetry groups possess topologically nontrivial configurations of gauge field. This characteristic has dramatic implications for the vacuum structure of quantum chromodynamics (QCD) and for the behavior of QCD plasma, as well as for condensed matter systems with chiral quasi-particles. I review the current status of this problem with an emphasis both on the interplay between chirality and a background magnetic field and on the observable manifestations of topology in heavy-ion collisions, Dirac semimetals, neutron stars, and the early Universe.
C1 [Kharzeev, Dmitri E.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA.
[Kharzeev, Dmitri E.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
[Kharzeev, Dmitri E.] Brookhaven Natl Lab, RIKEN BNL Res Ctr, Upton, NY 11973 USA.
RP Kharzeev, DE (reprint author), SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA.
NR 127
TC 27
Z9 28
U1 2
U2 12
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 193
EP 214
DI 10.1146/annurev-nucl-102313-025420
PG 22
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100009
ER
PT S
AU Mereghetti, E
van Kolck, U
AF Mereghetti, E.
van Kolck, U.
BE Holstein, BR
TI Effective Field Theory and Time-Reversal Violation in Light Nuclei
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE fundamental symmetries; electric dipole moments; Standard Model and
beyond; strong interactions; few-nucleon systems
ID ELECTRIC-DIPOLE MOMENT; CHIRAL PERTURBATION-THEORY; ANAPOLE FORM-FACTOR;
STRONG CP-VIOLATION; SUB-LEADING ORDER; PHENOMENOLOGICAL LAGRANGIANS;
QUANTUM CHROMODYNAMICS; MATRIX-ELEMENTS; INVISIBLE AXION; STANDARD MODEL
AB Thanks to the unnaturally small value of the QCD vacuum angle (theta) over bar less than or similar to 10(-10), time-reversal violation ((T) over bar) offers a window into physics beyond the Standard Model (SM) of particle physics. We review the effective field theory framework that establishes a clean connection between (a) (T) over bar mechanisms, which can be represented by higher-dimensional operators involving SM fields and symmetries, and (b) hadronic interactions, which allow for controlled calculations of low-energy observables involving strong interactions. The chiral properties of (T) over bar mechanisms lead to a pattern that should be identifiable in measurements of the electric dipole moments of the nucleon and light nuclei.
C1 [Mereghetti, E.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[van Kolck, U.] Univ Paris 11, CNRS IN2P3, Inst Phys Nucl, F-91406 Orsay, France.
[van Kolck, U.] Univ Arizona, Dept Phys, Tucson, AZ 85721 USA.
RP Mereghetti, E (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
OI mereghetti, emanuele/0000-0002-8623-5796
FU Los Alamos National Laboratory; US Department of Energy, Office of
Science, Office of Nuclear Physics [DE-FG02-04ER41338]
FX Our understanding of (T) over bar T benefited tremendously from the
insights of our collaborators V. Cirigliano, J. de Vries, J. Engel, R.
Higa, W. Hockings, C.- P. Liu, C. Maekawa, M. Ramsey-Musolf, I. Stetcu,
R. Timmermans, and A. Walker-Loud. We thank J. de Vries for comments on
the manuscript, and T. Blum, T. Izubuchi, E. Shintani, and B. Yoon for
providing us with LQCD results and for interesting discussions. E. M.'s
research was supported by the LDRD program at Los Alamos National
Laboratory. This material is based upon research supported in part by
the US Department of Energy, Office of Science, Office of Nuclear
Physics, under award DE-FG02-04ER41338.
NR 149
TC 6
Z9 6
U1 0
U2 0
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 215
EP 243
DI 10.1146/annurev-nucl-102014-022344
PG 29
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100010
ER
PT S
AU Gandolfi, S
Gezerlis, A
Carlson, J
AF Gandolfi, Stefano
Gezerlis, Alexandros
Carlson, J.
BE Holstein, BR
TI Neutron Matter from Low to High Density
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE superfluidity; neutron stars; strongly correlated matter; nuclear forces
ID EQUATION-OF-STATE; QUASI-PARTICLE INTERACTIONS; NUCLEAR-FORCES;
3-NUCLEON INTERACTION; SCATTERING-LENGTH; FERMI GAS; STARS; SYSTEMS;
RADIUS; MASS
AB Neutronmatter is an intriguing nuclear system with multiple connections to condensed matter and astrophysics. Considerable progress has been made over the past 20 years in exploring the properties of pure neutron fluids. We begin by reviewing research exploring the behavior of very low density neutron matter, which forms a strongly paired superfluid and is thus similar to cold Fermi atoms, although at energy scales that differ by many orders of magnitude. We then review the behavior of higher-density neutron matter, discussing research that ties the study of neutron matter to the determination of the properties of neutron-rich nuclei and neutron star crusts. Finally, we review the impact that neutron matter at even higher densities has on the mass-radius relation of neutron stars, thereby making contact with astrophysical observations.
C1 [Gandolfi, Stefano; Carlson, J.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Gezerlis, Alexandros] Univ Guelph, Dept Phys, Guelph, ON N1G 2W1, Canada.
RP Gandolfi, S (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
EM stefano@lanl.gov; gezerlis@uoguelph.ca; carlson@lanl.gov
OI Gandolfi, Stefano/0000-0002-0430-9035
NR 103
TC 15
Z9 15
U1 3
U2 4
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 303
EP 328
DI 10.1146/annurev-nucl-102014-021957
PG 26
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100013
ER
PT S
AU Kim, SB
Luk, KB
AF Kim, Soo-Bong
Luk, Kam-Biu
BE Holstein, BR
TI Measurement of theta(13)
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE neutrino oscillation; neutrino mixing angle; reactor antineutrino;
disappearance; accelerator; appearance
ID LOADED LIQUID SCINTILLATOR; NEUTRON FISSION-PRODUCTS; LONG-BASE-LINE;
OSCILLATION EXPERIMENTS; DOUBLE CHOOZ; NEUTRINOS; REACTOR; SEARCH;
MATTER; DETECTOR
AB In the paradigm of three generations, neutrino mixing is described by three angles and a CP-violating phase. With the recent observation of electron antineutrino disappearance at baselines of 1 to 2 km from groups of reactors, the smallest neutrino mixing angle, theta(13), has been unambiguously determined. The rather large value of theta(13) enables the pursuit of CP violation and mass hierarchy in the neutrino sector. This review summarizes the progress of measurements of theta(13) and highlights future prospects.
C1 [Kim, Soo-Bong] Seoul Natl Univ, Dept Phys & Astron, Seoul 151742, South Korea.
[Luk, Kam-Biu] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Luk, Kam-Biu] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Phys, Berkeley, CA 94720 USA.
RP Kim, SB (reprint author), Seoul Natl Univ, Dept Phys & Astron, Seoul 151742, South Korea.
EM sbk@snu.ac.kr; k_luk@berkeley.edu
NR 106
TC 0
Z9 0
U1 1
U2 3
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 329
EP 354
DI 10.1146/annurev-nucl-102313-025705
PG 26
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100014
ER
PT S
AU Apollinari, G
Prestemon, S
Zlobin, AV
AF Apollinari, Giorgio
Prestemon, Soren
Zlobin, Alexander V.
BE Holstein, BR
TI Progress with High-Field Superconducting Magnets for High-Energy
Colliders
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE accelerator magnets; dipole and quadrupole coils; magnet R&D
ID RESEARCH-AND-DEVELOPMENT; NB3SN ACCELERATOR MAGNETS; COMMON COIL DIPOLE;
MODEL QUADRUPOLE; LHC; DESIGN; REACT; LARP; FERMILAB; BOSON
AB One of the possible next steps for high-energy physics research relies on a high-energy hadron or muon collider. The energy of a circular collider is limited by the strength of bending dipoles, and its maximum luminosity is determined by the strength of final focus quadrupoles. For this reason, the high-energy physics and accelerator communities have shown much interest in higher-field and higher-gradient superconducting accelerator magnets. The maximum field of NbTi magnets used in all present high-energy machines, including the LHC, is limited to similar to 10 T at 1.9 K. Fields above 10 T became possible with the use of Nb3Sn superconductors. Nb3Sn accelerator magnets can provide operating fields up to similar to 15 T and can significantly increase the coil temperature margin. Accelerator magnets with operating fields above 15 T require high-temperature superconductors. This review discusses the status and main results of Nb3Sn accelerator magnet research and development and work toward 20-T magnets.
C1 [Apollinari, Giorgio; Zlobin, Alexander V.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
[Prestemon, Soren] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Apollinari, G (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
EM apollina@fnal.gov; SOPrestemon@lbl.gov; zlobin@fnal.gov
NR 91
TC 0
Z9 0
U1 5
U2 15
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 355
EP 377
DI 10.1146/annurev-nucl-102014-022128
PG 23
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100015
ER
PT S
AU Soltz, RA
DeTar, C
Karsch, F
Mukherjee, S
Vranas, P
AF Soltz, R. A.
DeTar, C.
Karsch, F.
Mukherjee, Swagato
Vranas, P.
BE Holstein, BR
TI Lattice QCD Thermodynamics with Physical Quark Masses
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE lattice gauge theory; QCD; quark-gluon plasma
ID MAXIMUM-ENTROPY ANALYSIS; HEAVY-ION COLLISIONS; PHASE-TRANSITION;
CHIRAL-SYMMETRY; GAUGE-THEORIES; QUANTUM CHROMODYNAMICS;
CONTINUUM-LIMIT; TEMPERATURE; FERMIONS; MODEL
AB Over the past few years, new physics methods and algorithms as well as the latest supercomputers have enabled the study of the QCD thermodynamic phase transition using lattice gauge theory numerical simulations and allowing unprecedented control over systematic errors. This progress is largely a consequence of the ability to perform continuum extrapolations with physical quark masses. We review recent progress in lattice QCD thermodynamics, focusing mainly on results that benefit from the use of physical quark masses: the crossover temperature, the equation of state, and fluctuations of the quark number susceptibilities. In addition, we emphasize calculations that are directly relevant to the study of relativistic heavy-ion collisions at RHIC and the LHC.
C1 [Soltz, R. A.; Vranas, P.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94550 USA.
[DeTar, C.] Univ Utah, Dept Phys, Salt Lake City, UT 84112 USA.
[Karsch, F.; Mukherjee, Swagato] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
[Karsch, F.] Univ Bielefeld, Fak Phys, D-33615 Bielefeld, Germany.
RP Soltz, RA (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94550 USA.
EM soltz@llnl.gov; detar@physics.utah.edu; karsch@bnl.gov; swagato@bnl.gov;
vranas2@llnl.gov
OI Mukherjee, Swagato/0000-0002-3824-1008; Vranas,
Pavlos/0000-0002-8497-6283
NR 106
TC 6
Z9 6
U1 3
U2 6
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 379
EP 402
DI 10.1146/annurev-nucl-102014-022157
PG 24
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100016
ER
PT S
AU Perdekamp, MG
Yuan, F
AF Perdekamp, Matthias Grosse
Yuan, Feng
BE Holstein, BR
TI Transverse Spin Structure of the Nucleon
SO ANNUAL REVIEW OF NUCLEAR AND PARTICLE SCIENCE, VOL 65
SE Annual Review of Nuclear and Particle Science
LA English
DT Review; Book Chapter
DE transversity; QCD; parton distributions; deep-inelastic scattering
ID GENERALIZED PARTON DISTRIBUTIONS; ELECTROMAGNETIC FORM-FACTORS;
DEEP-INELASTIC SCATTERING; FINAL-STATE INTERACTIONS; DRELL-YAN
PROCESSES; PROTON-PROTON COLLISIONS; FREE GAUGE-THEORIES; SINGLE-SPIN;
PION-PRODUCTION; SIVERS ASYMMETRIES
AB We review the current status and future perspectives of theory and experiments of transverse spin phenomena in high-energy scattering processes off nucleon targets and related issues in nucleon structure and QCD. Systematic exploration of transverse spin effects requires measurements in polarized deep-inelastic scattering, polarized pp collisions, and e(+)e(-) annihilations. Sophisticated QCD-based techniques are also needed to analyze the experimental data sets.
C1 [Perdekamp, Matthias Grosse] Univ Illinois, Dept Phys, Urbana, IL 61801 USA.
[Yuan, Feng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Nucl Sci, Berkeley, CA 94720 USA.
RP Perdekamp, MG (reprint author), Univ Illinois, Dept Phys, Urbana, IL 61801 USA.
EM mgp@illinois.edu; fyuan@lbl.gov
NR 172
TC 5
Z9 5
U1 1
U2 5
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 0163-8998
BN 978-0-8243-1565-8
J9 ANNU REV NUCL PART S
JI Annu. Rev. Nucl. Part. Sci.
PY 2015
VL 65
BP 429
EP 456
DI 10.1146/annurev-nucl-102014-021948
PG 28
WC Physics, Nuclear; Physics, Particles & Fields
SC Physics
GA BD7QR
UT WOS:000363473100018
ER
PT J
AU Natesakhawat, S
Means, NC
Howard, BH
Smith, M
Abdelsayed, V
Baltrus, JP
Cheng, Y
Lekse, JW
Link, D
Morreale, BD
AF Natesakhawat, S.
Means, N. C.
Howard, B. H.
Smith, M.
Abdelsayed, V.
Baltrus, J. P.
Cheng, Y.
Lekse, J. W.
Link, D.
Morreale, B. D.
TI Improved benzene production from methane dehydroaromatization over
Mo/HZSM-5 catalysts via hydrogen-permselective palladium membrane
reactors
SO CATALYSIS SCIENCE & TECHNOLOGY
LA English
DT Article
ID MO-BASED CATALYSTS; BRONSTED ACID SITES; ION ZSM-5 ZEOLITES; ALLOY
MEMBRANES; NONOXIDATIVE AROMATIZATION; DEHYDRO-AROMATIZATION; MO/MCM-22
CATALYSTS; HIGHER HYDROCARBONS; DIRECT CONVERSION; NATURAL-GAS
AB The effectiveness of hydrogen-permselective palladium membrane reactors for non-oxidative methane dehydroaromatization (MDA) over 4 wt% Mo/HZSM-5 catalysts was investigated as a function of weight hourly space velocity (WHSV) at 700 degrees C and atmospheric pressure. CH4 conversion and aromatic product yield decrease with increasing WHSV from 750 to 9000 cm(3) g(cat)(-1) h(-1). C6H6 is the main C-containing product at and below 3000 cm(3) g(cat)(-1) h(-1) whereas C2H4 dominates the C-product distribution at higher WHSVs. Due to selective removal of H-2 from the reaction products in catalytic membrane reactors, C6H6 yield is significantly improved over the whole WHSV range compared to those obtained in fixed-bed reactors. H-2 recovery is strongly influenced by WHSV as it decreases from 48.3% at 750 cm(3) g(cat)(-1) h(-1) to 6.8% at 9000 cm(3) g(cat)(-1) h(-1). There exists a trade-off between catalytic activity and H-2 recovery, which results in the maximum enhancement (similar to 360%) in C6H6 yield at 3000 cm(3) g(cat)(-1) h(-1). At this intermediate space velocity, the largest concentration of H-2 is found in the retentate stream and helps alleviate coke accumulation particularly on HZSM-5. Carbon is deposited on the inner surface of the membrane reactor portion in contact with the catalyst bed and transports to the outer surface, thus causing H-2 permeability to decrease over the 15 h reaction period.
C1 [Natesakhawat, S.; Means, N. C.; Howard, B. H.; Baltrus, J. P.; Cheng, Y.; Lekse, J. W.; Link, D.; Morreale, B. D.] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
[Natesakhawat, S.] Univ Pittsburgh, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA.
[Means, N. C.; Lekse, J. W.] AECOM, Pittsburgh, PA 15236 USA.
[Smith, M.; Abdelsayed, V.] US DOE, Natl Energy Technol Lab, Morgantown, WV 26507 USA.
[Smith, M.; Abdelsayed, V.] AECOM, Morgantown, WV 26507 USA.
RP Natesakhawat, S (reprint author), US DOE, Natl Energy Technol Lab, POB 10940, Pittsburgh, PA 15236 USA.
EM Sittichai.Natesakhawat@NETL.DOE.GOV
FU National Energy Technology Laboratory under RES [DE-FE0004000];
Department of Energy, National Energy Technology Laboratory, an agency
of the United States Government; AECOM Energy & Construction, Inc.
FX This technical effort was performed in support of the National Energy
Technology Laboratory's ongoing research under the RES contract
DE-FE0004000. This project was funded by the Department of Energy,
National Energy Technology Laboratory, an agency of the United States
Government, through a support contract with AECOM Energy & Construction,
Inc. Neither the United States Government nor any agency thereof, nor
any of their employees, nor AECOM 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 74
TC 6
Z9 6
U1 15
U2 45
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 2015
VL 5
IS 11
BP 5023
EP 5036
DI 10.1039/c5cy00934k
PG 14
WC Chemistry, Physical
SC Chemistry
GA CU0SY
UT WOS:000363230200018
ER
PT J
AU Zhang, Q
Wang, YC
Kan, B
Wan, XJ
Liu, F
Ni, W
Feng, HR
Russell, TP
Chen, YS
AF Zhang, Qian
Wang, Yunchuang
Kan, Bin
Wan, Xiangjian
Liu, Feng
Ni, Wang
Feng, Huanran
Russell, Thomas P.
Chen, Yongsheng
TI A solution-processed high performance organic solar cell using a small
molecule with the thieno[3,2-b]thiophene central unit
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID POWER CONVERSION EFFICIENCY; CHARGE-CARRIER MOBILITY; BENZODITHIOPHENE
UNIT; 10-PERCENT EFFICIENCY; CONJUGATED POLYMERS; RECOMBINATION;
ABSORPTION
AB A solution processed acceptor-donor-acceptor (A-D-A) small molecule with thieno[3,2-b]thiophene as the central building block and 2-(1,1-dicyanomethylene)-rhodanine as the terminal unit, DRCN8TT, was designed and synthesized. The optimized power conversion efficiency (PCE) of 8.11% was achieved, which is much higher than that of its analogue molecule DRCN8T. The improved performance was ascribed to the morphology which consisted of small, highly crystalline domains that were nearly commensurate with the exiton diffusion length.
C1 [Zhang, Qian; Wang, Yunchuang; Kan, Bin; Wan, Xiangjian; Ni, Wang; Feng, Huanran; Chen, Yongsheng] Nankai Univ, State Key Lab, Tianjin 300071, Peoples R China.
[Zhang, Qian; Wang, Yunchuang; Kan, Bin; Wan, Xiangjian; Ni, Wang; Feng, Huanran; Chen, Yongsheng] Nankai Univ, Inst Elementoorgan Chem, Tianjin 300071, Peoples R China.
[Zhang, Qian; Wang, Yunchuang; Kan, Bin; Wan, Xiangjian; Ni, Wang; Feng, Huanran; Chen, Yongsheng] Nankai Univ, Inst Polymer Chem, Coll Chem, Collaborat Innovat Ctr Chem Sci & Engn Tianjin,Ct, Tianjin 300071, Peoples R China.
[Liu, Feng; Russell, Thomas P.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Russell, Thomas P.] Univ Massachusetts, Polymer Sci & Engn Dept, Amherst, MA 01003 USA.
RP Wan, XJ (reprint author), Nankai Univ, State Key Lab, Tianjin 300071, Peoples R China.
EM xjwan@nankai.edu.cn; yschen99@nankai.edu.cn
RI Liu, Feng/J-4361-2014
OI Liu, Feng/0000-0002-5572-8512
FU MoST [2014CB643502]; NSFC [51373078, 51422304, 91433101]; PCSIRT
[IRT1257]; Tianjin city [13RCGFGX01121]; Polymer-Based Materials for
Harvesting Solar Energy (PhaSE) Energy Frontier Research Center - U.S.
Department of Energy, Office of Basic Energy Sciences [DE-SC0001087]
FX The authors gratefully acknowledge the financial support from MoST
(2014CB643502), NSFC (51373078, 51422304 and 91433101), PCSIRT (IRT1257)
and Tianjin city (13RCGFGX01121). TPR and FL were supported by
Polymer-Based Materials for Harvesting Solar Energy (PhaSE) Energy
Frontier Research Center funded by the U.S. Department of Energy, Office
of Basic Energy Sciences under award number DE-SC0001087.
NR 35
TC 12
Z9 12
U1 12
U2 48
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 83
BP 15268
EP 15271
DI 10.1039/c5cc06009e
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT9WJ
UT WOS:000363167000010
PM 26329677
ER
PT J
AU Elsaidi, SK
Mohamed, MH
Schaef, HT
Kumar, A
Lusi, M
Pham, T
Forrest, KA
Space, B
Xu, WQ
Halder, GJ
Liu, J
Zaworotko, MJ
Thallapally, PK
AF Elsaidi, Sameh K.
Mohamed, Mona H.
Schaef, Herbert T.
Kumar, Amrit
Lusi, Matteo
Pham, Tony
Forrest, Katherine A.
Space, Brian
Xu, Wenqian
Halder, Gregory J.
Liu, Jun
Zaworotko, Michael J.
Thallapally, Praveen K.
TI Hydrophobic pillared square grids for selective removal of CO2 from
simulated flue gas
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; CARBON-DIOXIDE CAPTURE; POROUS MATERIALS;
AQUEOUS AMMONIA; FUEL-CELLS; ADSORPTION; SEPARATION; STORAGE; DESIGN;
BINDING
AB Capture of CO2 from flue gas is considered to be a feasible approach to mitigate the effects of anthropogenic emission of CO2. Herein we report that an isostructural family of metal organic materials (MOMs) of general formula [M(linker)(2)(pillar)], linker = pyrazine, pillar = hexaflourosilicate and M = Zn, Cu, Ni and Co exhibits highly selective removal of CO2 fromdry and wet simulated flue gas. Two members of the family, M = Ni and Co, SIFSIX-3-Ni and SIFSIX-3-Co, respectively, are reported for the first time and compared with the previously reported Zn and Cu analogs.
C1 [Elsaidi, Sameh K.; Mohamed, Mona H.] Univ Alexandria, Fac Sci, Dept Chem, Alexandria 21321, Egypt.
[Elsaidi, Sameh K.; Schaef, Herbert T.; Liu, Jun; Thallapally, Praveen K.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99352 USA.
[Mohamed, Mona H.; Pham, Tony; Forrest, Katherine A.; Space, Brian; Zaworotko, Michael J.] Univ S Florida, Dept Chem, Tampa, FL 33620 USA.
[Kumar, Amrit; Lusi, Matteo] Univ Limerick, Dept Chem & Environm Sci, Limerick, Ireland.
[Xu, Wenqian; Halder, Gregory J.] Argonne Natl Lab, Xray Sci Div, Adv Photon Source, Argonne, IL 60439 USA.
RP Zaworotko, MJ (reprint author), Univ S Florida, Dept Chem, 4202 East Fowler Ave,CHE 205, Tampa, FL 33620 USA.
EM praveen.thallapally@pnnl.gov
RI zaworotko, michael/A-7448-2009; Pham, Tony/A-3787-2014; lusi,
matteo/G-4329-2010
OI zaworotko, michael/0000-0002-1360-540X; lusi, matteo/0000-0002-9067-7802
FU Office of Basic Energy Sciences (BES), U.S. Department of Energy (DOE),
DOE/BES/Division of Materials Sciences and Engineering
[KC020105-FWP12152]; U.S. Department of Energy by Battelle Memorial
Institute [DE-AC05-76RL01830]
FX The authors would like to acknowledge the Office of Basic Energy
Sciences (BES), U.S. Department of Energy (DOE), DOE/BES/Division of
Materials Sciences and Engineering (Award No. KC020105-FWP12152).
Pacific Northwest National Laboratory is a multiprogram national
laboratory operated for the U.S. Department of Energy by Battelle
Memorial Institute under Contract DE-AC05-76RL01830.
NR 33
TC 13
Z9 14
U1 3
U2 45
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 85
BP 15530
EP 15533
DI 10.1039/c5cc06577a
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT9WS
UT WOS:000363167900012
PM 26348358
ER
PT J
AU Arthur, TS
Kato, K
Germain, J
Guo, JH
Glans, PA
Liu, YS
Holmes, D
Fan, XD
Mizuno, F
AF Arthur, Timothy S.
Kato, Keiko
Germain, Jason
Guo, Jinghua
Glans, Per-Anders
Liu, Yi-Sheng
Holmes, Daniel
Fan, Xudong
Mizuno, Fuminori
TI Amorphous V2O5-P2O5 as high-voltage cathodes for magnesium batteries
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID SECONDARY BATTERIES; INTERCALATION; V2O5; OXIDES; MG2+;
ELECTROCHEMISTRY; INSERTION; GLASSES; SYSTEM
AB A deep investigation of amorphous V2O5-P2O5 powders for magnesium batteries communicates the vital properties to achieving the superior electrochemical performance at a 75:25 V2O5 : P2O5 molar ratio. The manipulation of the inter-layer spacing and amorphization of V2O5 can enhance Mg2+ diffusion and afford a cathode with high-voltage reversibility.
C1 [Arthur, Timothy S.; Kato, Keiko; Germain, Jason; Mizuno, Fuminori] Toyota Res Inst North Amer, Mat Res Dept, Ann Arbor, MI 48105 USA.
[Guo, Jinghua; Glans, Per-Anders; Liu, Yi-Sheng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
[Holmes, Daniel] Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA.
[Fan, Xudong] Michigan State Univ, Ctr Adv Microscopy, E Lansing, MI 48824 USA.
RP Arthur, TS (reprint author), Toyota Res Inst North Amer, Mat Res Dept, 1555 Woodridge Ave, Ann Arbor, MI 48105 USA.
EM tim.arthur@tema.toyota.com
RI Glans, Per-Anders/G-8674-2016
NR 29
TC 6
Z9 6
U1 12
U2 68
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 86
BP 15657
EP 15660
DI 10.1039/c5cc07161e
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT9WV
UT WOS:000363168200009
PM 26360296
ER
PT J
AU McGrew, GI
Khatri, PA
Geiger, WE
Kemp, RA
Waterman, R
AF McGrew, Genette I.
Khatri, Pathik A.
Geiger, William E.
Kemp, Richard A.
Waterman, Rory
TI Unexpected formal insertion of CO2 into the C-Si bonds of a zinc
compound
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID FRUSTRATED LEWIS PAIRS; CARBON-DIOXIDE; METAL-FREE; RUTHENIUM(II)
COMPLEXES; TRANSFER HYDROGENATION; LIGAND; POLYMERIZATION; REDUCTION;
LACTIDE; PROPAN-2-OL
AB Reaction of [kappa(2)-PR2C(SiMe3)Py](2)Zn (R = Ph, 2a; Pr-i, 2b) with CO2 affords the products of formal insertion at the C-Si bond, [kappa(2)-PR2CC(O)O(SiMe3)Py](2)Zn (R = Ph, 3a; Pr-i, 3b). Insertion product 3b was structurally characterized. The reaction appears to be a stepwise insertion and rearrangement of CO2 based on kinetic data.
C1 [McGrew, Genette I.; Khatri, Pathik A.; Geiger, William E.; Waterman, Rory] Univ Vermont, Dept Chem, Burlington, VT 05405 USA.
[Kemp, Richard A.] Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA.
[Kemp, Richard A.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87106 USA.
RP Kemp, RA (reprint author), Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA.
EM rakemp@sandia.gov; rory.waterman@uvm.edu
FU Laboratory Directed Research and Development (LDRD) program at Sandia
National Laboratories [LDRD 151300]; U.S. National Science Foundation
(NSF) [CHE-1265608]; United States Department of Energy's National
Nuclear Security Administration [DE-AC04-94AL85000]; NSF [CHE-1039436,
CHE-1126265]
FX This work was supported by the Laboratory Directed Research and
Development (LDRD) program at Sandia National Laboratories (LDRD 151300
to RAK) and the U.S. National Science Foundation (NSF, CHE-1265608 to
RW) The X-ray diffractometer and NMR spectrometer were purchased with
NSF support (CHE-1039436 and CHE-1126265, respectively). Sandia National
Laboratories is a multiprogram laboratory managed and operated by Sandia
Corporation, a wholly owned subsidiary of Lockheed Martin Corporation,
for the United States Department of Energy's National Nuclear Security
Administration under Contract DE-AC04-94AL85000.
NR 36
TC 5
Z9 5
U1 3
U2 13
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 87
BP 15804
EP 15807
DI 10.1039/c5cc06910f
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CU1EK
UT WOS:000363262400014
PM 26365304
ER
PT B
AU McConnell, CD
AF McConnell, Charles D.
BE Rossiter, AP
Jones, BP
TI ENERGY MANAGEMENT AND EFFICIENCY FOR THE PROCESS INDUSTRIES FOREWORD
SO ENERGY MANAGEMENT AND EFFICIENCY FOR THE PROCESS INDUSTRIES
LA English
DT Editorial Material; Book Chapter
C1 [McConnell, Charles D.] US DOE, Energy, Washington, DC 20585 USA.
[McConnell, Charles D.] Rice Univ, Energy & Environm Initiat, Houston, TX 77251 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
BN 978-1-119-03322-6; 978-1-118-83825-9
PY 2015
BP IX
EP IX
D2 10.1002/9781119033226
PG 1
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA BD5OS
UT WOS:000361678300001
ER
PT B
AU Ferland, K
Scheihing, PE
Siciliano, GF
AF Ferland, Kathey
Scheihing, Paul E.
Siciliano, Graziella F.
BE Rossiter, AP
Jones, BP
TI ENERGY MANAGEMENT STANDARDS
SO ENERGY MANAGEMENT AND EFFICIENCY FOR THE PROCESS INDUSTRIES
LA English
DT Article; Book Chapter
C1 [Ferland, Kathey] Univ Texas Austin, Texas Ind Future, Austin, TX 78712 USA.
[Scheihing, Paul E.] US DOE, Adv Mfg Off, Washington, DC 20585 USA.
[Siciliano, Graziella F.] US DOE, Off Int Affairs, Washington, DC 20585 USA.
RP Ferland, K (reprint author), Univ Texas Austin, Texas Ind Future, Austin, TX 78712 USA.
NR 14
TC 1
Z9 1
U1 0
U2 0
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
BN 978-1-119-03322-6; 978-1-118-83825-9
PY 2015
BP 66
EP 80
D2 10.1002/9781119033226
PG 15
WC Energy & Fuels; Engineering, Chemical
SC Energy & Fuels; Engineering
GA BD5OS
UT WOS:000361678300008
ER
PT J
AU Kent, MS
Avina, IC
Rader, N
Busse, ML
George, A
Sathitsuksanoh, N
Baidoo, E
Timlin, J
Giron, NH
Celina, MC
Martin, LE
Polsky, R
Chavez, VH
Huber, DL
Keasling, JD
Singh, S
Simmons, BA
Sale, KL
AF Kent, Michael S.
Avina, Isaac C.
Rader, Nadeya
Busse, Michael L.
George, Anthe
Sathitsuksanoh, Noppadon
Baidoo, Edward
Timlin, Jerilyn
Giron, Nicholas H.
Celina, Mathias C.
Martin, Laura E.
Polsky, Ronen
Chavez, Victor H.
Huber, Dale L.
Keasling, Jay D.
Singh, Seema
Simmons, Blake A.
Sale, Kenneth L.
TI Assay for lignin breakdown based on lignin films: insights into the
Fenton reaction with insoluble lignin
SO GREEN CHEMISTRY
LA English
DT Article
ID WHITE-ROT FUNGI; PHANEROCHAETE-CHRYSOSPORIUM; TRAMETES-VERSICOLOR;
DICARBOXYLIC-ACIDS; HYDROGEN-PEROXIDE; PHOTO-FENTON; DEGRADATION;
OXIDATION; REAGENT; DEPOLYMERIZATION
AB We report a new assay for breakdown of high molecular weight, insoluble lignin based on lignin films. In this method, decrease in film thickness is detected upon solubilization of mass through either chemical alteration of the lignin or molecular weight reduction. The assay was performed with organosolv lignin, the only chemical modification being an oxidative pretreatment to provide film stability with respect to dissolution. The assay is sensitive to release of as little as 20A of material from the fil. A multiplexed format was developed using a silicone block in the form of a standard 96-well plate, allowing simultaneous assaying of a large number of reaction conditions. The assay was demonstrated using the Fenton reaction, revealing new insights into the physicochemical aspects of this reaction system with insoluble lignin. In particular, mass solubilized from the film was found to pass through a maximum as a function of the initial concentration of FeCl2 ([FeCl2](o)), with the maximum occurring at [FeCl2](o) = 1 mM for [H2O2](o) = 5%. At that condition, solubilization of mass occurs in two stages. The reaction produces mostly ring-opened products of mass greater than 700 g mol(-1), along with a minority of low molecular weight aromatics. The new insight from this work is an important step toward optimizing this complex reaction system for effective lignin breakdown.
C1 [Kent, Michael S.; George, Anthe; Sathitsuksanoh, Noppadon; Baidoo, Edward; Keasling, Jay D.; Singh, Seema; Simmons, Blake A.; Sale, Kenneth L.] Joint BioEnergy Inst, Emeryville, CA 94608 USA.
[Kent, Michael S.; Avina, Isaac C.; Rader, Nadeya; Busse, Michael L.; George, Anthe; Timlin, Jerilyn; Giron, Nicholas H.; Celina, Mathias C.; Martin, Laura E.; Polsky, Ronen; Chavez, Victor H.; Huber, Dale L.; Singh, Seema; Simmons, Blake A.; Sale, Kenneth L.] Sandia Natl Labs, Livermore, CA USA.
[Kent, Michael S.; Avina, Isaac C.; Rader, Nadeya; Busse, Michael L.; George, Anthe; Timlin, Jerilyn; Giron, Nicholas H.; Celina, Mathias C.; Martin, Laura E.; Polsky, Ronen; Chavez, Victor H.; Huber, Dale L.; Singh, Seema; Simmons, Blake A.; Sale, Kenneth L.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Keasling, Jay D.] Univ Calif Berkeley, Berkeley, CA 94720 USA.
RP Kent, MS (reprint author), Joint BioEnergy Inst, Emeryville, CA 94608 USA.
EM mskent@sandia.gov
RI Huber, Dale/A-6006-2008;
OI Huber, Dale/0000-0001-6872-8469; Timlin, Jerilyn/0000-0003-2953-1721
FU Office of Science, Office of Biological and Environmental Research, of
the U.S. Department of Energy [DE-AC02-05CH1123]; Laboratory Directed
Research and Development program at Sandia National Laboratories; U.S.
Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]; US Department of Energy, Office of Basic Energy
Sciences [DE-AC52-06NA25396]
FX This work conducted by the Joint BioEnergy Institute
(http://www.jbei.org) was supported by the Office of Science, Office of
Biological and Environmental Research, of the U.S. Department of Energy
under Contract No. DE-AC02-05CH1123. This work was also supported by the
Laboratory Directed Research and Development program at Sandia National
Laboratories. Sandia National Laboratories is a multi-program laboratory
managed and operated by Sandia Corporation, a wholly owned subsidiary of
Lockheed Martin Corporation, for the U.S. Department of Energy's
National Nuclear Security Administration under contract
DE-AC04-94AL85000. Part of this work was performed at the Center for
Integrated Nanotechnologies, a US Department of Energy, Office of Basic
Energy Sciences user facility at Low Alamos National Laboratory
(contract DE-AC52-06NA25396) and Sandia National Laboratories.
NR 87
TC 1
Z9 1
U1 9
U2 37
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9262
EI 1463-9270
J9 GREEN CHEM
JI Green Chem.
PY 2015
VL 17
IS 10
BP 4830
EP 4845
DI 10.1039/c5gc01083g
PG 16
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CT6AG
UT WOS:000362892000012
ER
PT J
AU Kim, IS
Martinson, ABF
AF Kim, In Soo
Martinson, Alex B. F.
TI Stabilizing hybrid perovskites against moisture and temperature via
non-hydrolytic atomic layer deposited overlayers
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID SOLAR-CELLS; PHASE-TRANSITIONS; COLLECTION LAYER; HIGH-PERFORMANCE;
THIN-FILMS; CH3NH3PBI3; MOBILITIES; HUMIDITY; CHEMISTRY; EFFICIENT
AB A novel non-hydrolytic (nh) surface chemistry is utilized to allow the direct synthesis of pinhole-fee oxide overlayers directly on conventional hybrid perovskite halide absorbers without damage. Utilizing water-free ALD Al2O3 passivation, a minimum of ten-fold increase in stability against relative humidity (RH) 85% was achieved along with a dramatically improved thermal resistance (up to 250 degrees C). Moreover, we extend this approach to synthesize nh-TiO2 directly on hybrid perovskites to establish its potential in inverted photovoltaic devices as a dual stabilizing and electron accepting layer, as evidenced by photoluminescence (PL) quenching.
C1 [Kim, In Soo; Martinson, Alex B. F.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
[Kim, In Soo; Martinson, Alex B. F.] ANSER Ctr, Evanston, IL 60208 USA.
RP Martinson, ABF (reprint author), Argonne Natl Lab, Div Mat Sci, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM martinson@anl.gov
OI Martinson, Alex/0000-0003-3916-1672
FU Argonne Northwestern Solar Energy Research Center, an Energy Frontier
Research Center - U.S. Department of Energy, Office of Science, Basic
Energy Sciences [DE-SC0001059]
FX This work was supported as part of the Argonne Northwestern Solar Energy
Research Center, an Energy Frontier Research Center funded by the U.S.
Department of Energy, Office of Science, Basic Energy Sciences under
Award #DE-SC0001059. We thank Dr T. R. Krause and Dr M. S. Ferrandon for
the use of their XRD. We also thank Dr N. M. Markovic and Dr P. Papa
Lopes for the use of their PL system.
NR 39
TC 7
Z9 7
U1 15
U2 58
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 2015
VL 3
IS 40
BP 20092
EP 20096
DI 10.1039/c5ta07186k
PG 5
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CT9QF
UT WOS:000363151000009
ER
PT J
AU Li, HY
Meng, B
Mahurin, SM
Chai, SH
Nelson, KM
Baker, DC
Liu, HL
Dai, S
AF Li, Haiying
Meng, Bo
Mahurin, Shannon M.
Chai, Song-Hai
Nelson, Kimberly M.
Baker, David C.
Liu, Honglai
Dai, Sheng
TI Carbohydrate based hyper-crosslinked organic polymers with -OH
functional groups for CO2 separation
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID CARBON-DIOXIDE; MICROPOROUS POLYMERS; CAPTURE CAPACITY; FRAMEWORKS;
SORBENTS; WATER
AB Recently, microporous organic polymers, especially those hyper-crosslinked from functionalized aromatic monomers, have been shown to be effective for CO2 capture and storage with considerable capacity and selectivity. Herein, a class of novel microporous hyper-crosslinked polymers (HCPs), based on green and renewable carbohydrates, was synthesized by Friedel-Crafts alkylation for carbon capture and storage by hydrogen bonding and dipole-quadrupole interactions. These carbohydrate polymers, which have BET surface areas around 800 m(2) g(-1), can absorb a considerable amount of CO2 with the CO2/N-2 selectivity up to 42 at 273 K, and 96 under 100 kPa in the mixed gases (0.15 mol CO2 and 0.85 mol N-2). Furthermore, we experimentally and computationally studied the structures of carbohydrate backbones and determined several features that govern their CO2 absorption ability, which sheds light on understanding the structure/function relationship for designing better CO2 separation materials.
C1 [Li, Haiying; Liu, Honglai] E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China.
[Li, Haiying; Liu, Honglai] E China Univ Sci & Technol, Dept Chem, Shanghai 200237, Peoples R China.
[Mahurin, Shannon M.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Meng, Bo; Chai, Song-Hai; Nelson, Kimberly M.; Baker, David C.; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
RP Liu, HL (reprint author), E China Univ Sci & Technol, State Key Lab Chem Engn, Shanghai 200237, Peoples R China.
EM hlliu@ecust.edu.cn; dais@ornl.gov
RI Chai, Song-Hai/A-9299-2012; Dai, Sheng/K-8411-2015
OI Chai, Song-Hai/0000-0002-4152-2513; Dai, Sheng/0000-0002-8046-3931
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Chemical Sciences, Geosciences, and Biosciences Division; National Basic
Research Program of China [2013CB733501]; National Natural Science
Foundation of China [91334203]; 111 Project of China [B08021];
Fundamental Research Funds for the Central Universities of China
FX This work was supported by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences, Chemical Sciences, Geosciences, and
Biosciences Division. H. Li and H. Liu thank the National Basic Research
Program of China (2013CB733501), the National Natural Science Foundation
of China (No. 91334203), the 111 Project of China (No. B08021) and the
Fundamental Research Funds for the Central Universities of China.
NR 32
TC 7
Z9 7
U1 13
U2 42
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 2015
VL 3
IS 42
BP 20913
EP 20918
DI 10.1039/c5ta03213j
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CT9UX
UT WOS:000363163200009
ER
PT J
AU Liu, SF
Han, LL
Zhu, J
Xiao, WP
Wang, J
Liu, HF
Xin, HL
Wang, DL
AF Liu, Sufen
Han, Lili
Zhu, Jing
Xiao, Weiping
Wang, Jie
Liu, Hongfang
Xin, Huolin
Wang, Deli
TI Enhanced electrocatalytic activity and stability of Pd3V/C nanoparticles
with a trace amount of Pt decoration for the oxygen reduction reaction
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID CORE-SHELL ELECTROCATALYSTS; MEMBRANE FUEL-CELLS; FACILE SYNTHESIS;
CARBON; MONOLAYER; CATALYSTS; SUPERIOR; METHANOL; ELECTROOXIDATION;
NANODENDRITES
AB Carbon supported Pd3V bimetallic alloy nanoparticles (Pd3V/C) have been successfully synthesized via a simple impregnation-reduction method, followed by high temperature treatment under a H-2 atmosphere. Electrochemical tests reveal that the half-wave potential of Pd3V/C-500 shifts positively 40 mV compared with Pd/C. However, the catalytic activity of Pd3V/C-500 suffers from serious degradation after 1k cycles. By a spontaneous displacement reaction or co-reduction method, a trace amount of Pt was decorated on the surface or inside of the Pd3V/C nanoparticles. The catalytic activity and stability of the Pd3V@Pt/C and Pt-Pd3V/C catalysts for the oxygen reduction reaction (ORR) are enhanced significantly, and are comparable to commercial Pt/C. In addition, the Pt mass activity of Pd3V@Pt/C and Pt-Pd3V/C improves by factors of 10.9 and 6.5 at 0.80 V relative to Pt/C. Moreover, Pt-decorated Pd3V/C nanoparticles show almost no obvious morphology change after durability tests, because the Pt-rich shell plays an important role in preventing degradation.
C1 [Liu, Sufen; Zhu, Jing; Xiao, Weiping; Wang, Jie; Liu, Hongfang; Wang, Deli] Huazhong Univ Sci & Technol, Sch Chem & Chem Engn, Key Lab Large Format Battery Mat & Syst, Minist Educ, Wuhan 430074, Peoples R China.
[Han, Lili; Xin, Huolin] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Han, Lili; Xin, Huolin] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
RP Wang, DL (reprint author), Huazhong Univ Sci & Technol, Sch Chem & Chem Engn, Key Lab Large Format Battery Mat & Syst, Minist Educ, Wuhan 430074, Peoples R China.
EM wangdl81125@hust.edu.cn
RI Wang, Deli/K-5029-2012; Wang, Jie/H-3638-2015; Xin, Huolin/E-2747-2010
OI Wang, Jie/0000-0002-7188-3053; Xin, Huolin/0000-0002-6521-868X
FU National Natural Science Foundation [21306060, 21573083]; Program for
New Century Excellent Talents in Universities of China [NCET-13-0237];
Fundamental Research Funds for the Central University [2013TS136,
2014YQ009]; U.S. Department of Energy, Office of Basic Energy Sciences
[DE-SC0012704]
FX This work was supported by the National Natural Science Foundation
(21306060, 21573083), the Program for New Century Excellent Talents in
Universities of China (NCET-13-0237), and the Fundamental Research Funds
for the Central University (2013TS136 and 2014YQ009). We thank
Analytical and Testing Center of Huazhong University of Science &
Technology for allowing us to use its facilities. STEM and EELS work was
carried out at the Center for Functional Nanomaterials, Brookhaven
National Laboratory, which is supported by the U.S. Department of
Energy, Office of Basic Energy Sciences, under Contract No.
DE-SC0012704.
NR 42
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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 2015
VL 3
IS 42
BP 20966
EP 20972
DI 10.1039/c5ta05202e
PG 7
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CT9UX
UT WOS:000363163200016
ER
PT J
AU Liang, SW
Chen, Q
Choi, UH
Bartels, J
Bao, NQ
Runt, J
Colby, RH
AF Liang, Siwei
Chen, Quan
Choi, U. Hyeok
Bartels, Joshua
Bao, Nanqi
Runt, James
Colby, Ralph H.
TI Plasticizing Li single-ion conductors with low-volatility siloxane
copolymers and oligomers containing ethylene oxide and cyclic carbonates
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID GEL POLYMER ELECTROLYTE; LITHIUM BATTERIES; CONDUCTIVITY; PERFORMANCE;
IONOMERS; POLYELECTROLYTES; ESTER
AB To prepare a safe electrolyte for lithium ion batteries, two groups of novel low-volatility plasticizers combining pendant cyclic carbonates and short ethylene oxide chains have been successfully synthesized, as confirmed by H-1, C-13 and Si-29 NMR spectroscopy. The Fox equation describes the composition dependence of the glass transition temperature (T-g) very well for the random polysiloxane-based copolymer plasticizers (11 000 < M < 13 000) while the smaller oligomer plasticizers have T-g as much as 20 K lower than the Fox equation prediction because of their lower molecular weight (450 < M < 700). The Landau-Lifshitz mixing rule describes the dielectric constant of the random polysiloxane-based copolymer plasticizers at all temperatures above T-g. Mixing with 20 wt% polysiloxane tetraphenyl borate - Li ionomer (14 mol% borate and 86 mol% cyclic carbonate) increases conductivity relative to the neat ionomer by lowering T-g, increasing dielectric constant and providing better solvation of Li+. The best oligomeric plasticizer only has T-g 10 K lower than the Fox prediction but has dielectric constant 30% larger than expected by the Landau-Lifshitz mixing rule, owing to a surprisingly low viscosity, resulting in ambient conductivity 2 x 10(-5) S cm(-1). For both groups of plasticizers, the fraction of cyclic carbonates relative to ethylene oxide governs the magnitude and temperature dependence of the ionic conductivity.
C1 [Liang, Siwei; Chen, Quan; Choi, U. Hyeok; Bartels, Joshua; Bao, Nanqi; Runt, James; Colby, Ralph H.] Penn State Univ, Mat Sci & Engn, University Pk, PA 16802 USA.
[Liang, Siwei] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Articial Photosynth, Berkeley, CA 94720 USA.
[Chen, Quan] Chinese Acad Sci, Changchun Inst Appl Chem, State Key Lab Polymer Phys & Chem, Changchun 130022, Peoples R China.
[Choi, U. Hyeok] Korea Inst Mat Sci, Funct Composites Dept, Chang Won 642831, South Korea.
RP Colby, RH (reprint author), Penn State Univ, Mat Sci & Engn, University Pk, PA 16802 USA.
EM rhc@plmsc.psu.edu
RI Chen, Quan/D-2238-2017
OI Chen, Quan/0000-0002-7771-5050
FU Department of Energy [BES-DE-FG02-07ER46409]
FX The authors gratefully acknowledge the financial support of the
Department of Energy under Grant BES-DE-FG02-07ER46409. Janna Maranas,
Karl Mueller (both at Penn State) and Karen Winey from the University of
Pennsylvania are thanked for helpful discussions.
NR 36
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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 2015
VL 3
IS 42
BP 21269
EP 21276
DI 10.1039/c5ta06042g
PG 8
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CT9UX
UT WOS:000363163200051
ER
PT J
AU Heimann, S
Schulz, S
Schaumann, J
Mudring, A
Stotzel, J
Maculewicz, F
Schierning, G
AF Heimann, Stefan
Schulz, Stephan
Schaumann, Julian
Mudring, Anja
Stoetzel, Julia
Maculewicz, Franziska
Schierning, Gabi
TI Record figure of merit values of highly stoichiometric Sb2Te3 porous
bulk synthesized from tailor-made molecular precursors in ionic liquids
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID THERMOELECTRIC PERFORMANCE; DOPED SB2TE3; CRYSTALS; SYSTEMS; FILMS
AB We report on the synthesis of Sb2Te3 nanoparticles with record-high figure of merit values of up to 1.5. The central thermoelectric parameters, electrical conductivity, thermal conductivity and Seebeck coefficient, were independently optimized. The critical influence of porosity for the fabrication of highly efficient thermoelectric materials is firstly demonstrated, giving a strong guidance for the optimization of other thermoelectric materials.
C1 [Heimann, Stefan; Schulz, Stephan] Univ Duisburg Essen, Fac Chem, DE-45117 Essen, Germany.
[Schulz, Stephan] Univ Duisburg Essen, Ctr NanoIntegrat CENIDE, DE-45117 Essen, Germany.
[Schaumann, Julian; Mudring, Anja] Ruhr Univ Bochum, Mat Engn & Characterizat, Inorgan Chem 3, DE-44780 Bochum, Germany.
[Mudring, Anja] Iowa State Univ, Mat Sci & Engn, Ames, IA 50011 USA.
[Mudring, Anja] Ames Lab, Crit Mat Inst, Ames, IA 50011 USA.
[Stoetzel, Julia; Maculewicz, Franziska; Schierning, Gabi] Univ Duisburg Essen, Fac Engn, DE-47057 Duisburg, Germany.
[Schierning, Gabi] Univ Duisburg Essen, Ctr NanoIntegrat CENIDE, DE-47057 Duisburg, Germany.
RP Schulz, S (reprint author), Univ Duisburg Essen, Fac Chem, DE-45117 Essen, Germany.
EM stephan.schulz@uni-due.de; mudring@iastate.edu;
gabi.schierning@uni-due.de
FU Mercator Foundation; University of Duisburg-Essen; Ruhr-University
Bochum; Critical Materials Institute, an Energy Innovation Hub - U.S.
Department of Energy, Office of Energy Efficiency and Renewable Energy,
Advanced Manufacturing Office
FX StS, AVM and GS thank the Mercator Foundation for financial support
(Project: Smart materials from ionic liquids for energy - SMILE). The
work was also financially supported in part by the University of
Duisburg-Essen, the Ruhr-University Bochum and the Critical Materials
Institute, an Energy Innovation Hub funded by the U.S. Department of
Energy, Office of Energy Efficiency and Renewable Energy, Advanced
Manufacturing Office. The molecular precursors were synthesized by
St.S., the particle synthesis was performed by A.V.M. and the particle
processing and thermoelectric characterization was done by G.S. All
authors contributed to the analysis and the manuscript.
NR 26
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PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7526
EI 2050-7534
J9 J MATER CHEM C
JI J. Mater. Chem. C
PY 2015
VL 3
IS 40
BP 10375
EP 10380
DI 10.1039/c5tc01248a
PG 6
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CU1AO
UT WOS:000363251600005
ER
PT J
AU Jood, P
Ohta, M
Kunii, M
Hu, XK
Nishiate, H
Yamamoto, A
Kanatzidis, MG
AF Jood, Priyanka
Ohta, Michihiro
Kunii, Masaru
Hu, Xiaokai
Nishiate, Hirotaka
Yamamoto, Atsushi
Kanatzidis, Mercouri G.
TI Enhanced average thermoelectric figure of merit of n-type PbTe1-xIx-MgTe
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID PERFORMANCE BULK THERMOELECTRICS; DENSITY-OF-STATES; PBTE-MTE M;
NANOSTRUCTURED THERMOELECTRICS; PANOSCOPIC APPROACH; RESONANCE LEVELS;
DOPED PBTE; TEMPERATURE; EFFICIENCY; SCATTERING
AB The thermoelectric properties of sintered samples of n-type PbTe1-xIx-yMgTe (x = 0.0012-0.006; y = 0 and 1%) were investigated over the temperature range of 300 K to 900 K. Scanning electron microscopy revealed two different length scales of grains in samples with higher I and MgTe contents, while a homogenous microstructure for samples with a lower dopant content. Transmission electron microscopy revealed ubiquitous spherical nanoprecipitates in PbTe1-xIx with MgTe and nanoscale disk like precipitates in both, PbTe1-xIx with and without MgTe. The nanostructured PbTe showed higher Seebeck coefficients than expected values. We also observed a slower rate of increase in the electrical resistivity with rising temperature in PbTe1-xIx-yMgTe below B550 K, leading to a higher thermoelectric power factor. The nanostructures and mixed microstructures scatter phonons, reducing the lattice thermal conductivity as low as 0.4 W K-1 m(-1) at 600 K. A high ZT of 1.2 at 700 K was achieved as well as a high average ZT of 0.8 was observed in PbTe0.996I0.004-1 mol% MgTe for a cold-side temperature of 303 K and a hot-side temperature of 873 K.
C1 [Jood, Priyanka; Ohta, Michihiro; Kunii, Masaru; Hu, Xiaokai; Nishiate, Hirotaka; Yamamoto, Atsushi] Natl Inst Adv Ind Sci & Technol, Res Inst Energy Conservat, Tsukuba, Ibaraki 3058568, Japan.
[Kanatzidis, Mercouri G.] Northwestern Univ, Dept Chem, Evanston, IL 60208 USA.
[Kanatzidis, Mercouri G.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
RP Ohta, M (reprint author), Natl Inst Adv Ind Sci & Technol, Res Inst Energy Conservat, Tsukuba, Ibaraki 3058568, Japan.
EM ohta.michihiro@aist.go.jp
RI Yamamoto, Atsushi/E-4083-2016; Ohta, Michihiro/J-8460-2015
OI Yamamoto, Atsushi/0000-0002-9210-2682; Ohta,
Michihiro/0000-0002-9093-7117
FU Japan-U.S. Cooperation Project for Research and Standardization of Clean
Energy Technologies - Ministry of Economy, Trade and Industry (METI);
JSPS KAKENHI [15F15068, 25420699]; Revolutionary Materials for Solid
State Energy Conversion, an Energy Frontier Research Center - U.S.
Department of Energy, Office of Science [DE-SC0001054]; Revolutionary
Materials for Solid State Energy Conversion, an Energy Frontier Research
Center - U.S. Department of Energy, Office of Basic Energy Sciences
[DE-SC0001054]
FX The authors express our thanks to Ms Naoko Fujimoto of AIST for
preparing the PbTe-based ingots and sintered compacts and Mr Noriyuki
Saitou and Dr Noriko Yoshizawa of AIST for operating the transmission
electron microscope. This work was supported as part of the Japan-U.S.
Cooperation Project for Research and Standardization of Clean Energy
Technologies funded by the Ministry of Economy, Trade and Industry
(METI). P.J. as an International Research Fellow of the Japan Society
for the Promotion of Science acknowledges financial support from JSPS
KAKENHI Grant Number 15F15068. At AIST, the work was supported by the
JSPS KAKENHI Grant Number 25420699. At Northwestern, this work was
supported as part of the Revolutionary Materials for Solid State Energy
Conversion, an Energy Frontier Research Center funded by the U.S.
Department of Energy, Office of Science, and Office of Basic Energy
Sciences under Award Number DE-SC0001054.
NR 41
TC 4
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U1 2
U2 16
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7526
EI 2050-7534
J9 J MATER CHEM C
JI J. Mater. Chem. C
PY 2015
VL 3
IS 40
BP 10401
EP 10408
DI 10.1039/c5tc01652e
PG 8
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CU1AO
UT WOS:000363251600008
ER
PT J
AU Zhu, H
Hautier, G
Aydemir, U
Gibbs, ZM
Li, GD
Bajaj, S
Pohls, JH
Broberg, D
Chen, W
Jain, A
White, MA
Asta, M
Snyder, GJ
Persson, K
Ceder, G
AF Zhu, Hong
Hautier, Geoffroy
Aydemir, Umut
Gibbs, Zachary M.
Li, Guodong
Bajaj, Saurabh
Poehls, Jan-Hendrik
Broberg, Danny
Chen, Wei
Jain, Anubhav
White, Mary Anne
Asta, Mark
Snyder, G. Jeffrey
Persson, Kristin
Ceder, Gerbrand
TI Computational and experimental investigation of TmAgTe2 and XYZ(2)
compounds, a new group of thermoelectric materials identified by
first-principles high-throughput screening
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID PERFORMANCE BULK THERMOELECTRICS; ELECTRICAL-TRANSPORT PROPERTIES;
LATTICE THERMAL-CONDUCTIVITY; 1ST PRINCIPLES CALCULATIONS;
CRYSTAL-STRUCTURE; NANOSTRUCTURING APPROACH; MATERIALS DISCOVERY;
DESIGN; FIGURE; MERIT
AB A new group of thermoelectric materials, trigonal and tetragonal XYZ(2) (X, Y: rare earth or transition metals, Z: group VI elements), the prototype of which is TmAgTe2, is identified by means of high-throughput computational screening and experiment. Based on density functional theory calculations, this group of materials is predicted to attain high zT (i.e. similar to 1.8 for p-type trigonal TmAgTe2 at 600 K). Among approximately 500 chemical variants of XYZ(2) explored, many candidates with good stability and favorable electronic band structures (with high band degeneracy leading to high power factor) are presented. Trigonal TmAgTe2 has been synthesized and exhibits an extremely low measured thermal conductivity of 0.2-0.3 W m(-1) K-1 for T > 600 K. The zT value achieved thus far for p-type trigonal TmAgTe2 is approximately 0.35, and is limited by a low hole concentration (similar to 10(17) cm(-3) at room temperature). Defect calculations indicate that Tm-Ag antisite defects are very likely to form and act as hole killers. Further defect engineering to reduce such X-Y antisites is deemed important to optimize the zT value of the p-type TmAgTe2.
C1 [Zhu, Hong; Ceder, Gerbrand] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
[Hautier, Geoffroy] Catholic Univ Louvain, Inst Condensed Matter & Nanosci IMCN, B-1348 Louvain, Belgium.
[Aydemir, Umut; Li, Guodong; Bajaj, Saurabh; Snyder, G. Jeffrey] CALTECH, Mat Sci, Pasadena, CA 99125 USA.
[Gibbs, Zachary M.; White, Mary Anne] CALTECH, Div Chem & Chem Engn, Pasadena, CA 99125 USA.
[Poehls, Jan-Hendrik; Asta, Mark] Dalhousie Univ, Dept Phys & Atmospher Sci, Halifax, NS B3H 4R2, Canada.
[Broberg, Danny; Jain, Anubhav; Persson, Kristin; Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Chen, Wei] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Ceder, G (reprint author), MIT, Dept Mat Sci & Engn, 77 Massachusetts Ave, Cambridge, MA 02139 USA.
EM gceder@mit.edu
RI Aydemir, Umut/P-8424-2015; White, Mary Anne/B-6479-2009; Chen,
Wei/B-3045-2012
OI Aydemir, Umut/0000-0003-1164-1973; Chen, Wei/0000-0002-1135-7721
FU Department of Energy Basic Energy Sciences program [EDCBEE]; DOE
[AC02-05CH11231]; Scientific and Technological Research Council of
Turkey; NSERC; Dalhousie University's Institute for Research in
Materials and its Facilities for Materials Characterization;
F.R.S.-FNRS; European Union Marie Curie Career Integration (CIG) grant
HTforTCOs [PCIG11-GA-2012-321988]
FX This work was intellectually led by the Materials Project which is
supported by the Department of Energy Basic Energy Sciences program
under Grant No. EDCBEE, DOE Contract DE-AC02-05CH11231. This research
used resources of the National Energy Research Scientific Computing
Center, a DOE Office of Science User Facility supported by the Office of
Science of the U.S. Department of Energy. U.A. acknowledges the
financial assistance of The Scientific and Technological Research
Council of Turkey. J.-H.P. acknowledges the Dalhousie Research in
Energy, Advanced Materials and Sustainability (DREAMS) NSERC CREATE
program. M.A.W. acknowledges the support of NSERC, and Dalhousie
University's Institute for Research in Materials and its Facilities for
Materials Characterization. G.H. acknowledges the F.R.S.-FNRS and the
European Union Marie Curie Career Integration (CIG) grant HTforTCOs
PCIG11-GA-2012-321988 for financial support. Z.M.G. acknowledges the
Molecular Materials Research Center (MMRC) at Caltech in the Beckman
Institute where optical measurements in this work were performed.
NR 94
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PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7526
EI 2050-7534
J9 J MATER CHEM C
JI J. Mater. Chem. C
PY 2015
VL 3
IS 40
BP 10554
EP 10565
DI 10.1039/c5tc01440a
PG 12
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CU1AO
UT WOS:000363251600027
ER
PT J
AU Zhao, LZ
Lu, WC
Su, WS
Qin, W
Wang, CZ
Ho, KM
AF Zhao, Li-Zhen
Lu, Wen-Cai
Su, Wan-Sheng
Qin, Wei
Wang, C. Z.
Ho, K. M.
TI Si-78 double cage structure and special optical properties
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SIZED SILICON CLUSTERS; ELECTRONIC-PROPERTIES; SI-N; LIGHT-EMISSION;
QUANTUM DOTS; NANOCRYSTALS; 1ST-PRINCIPLES; NANOSTRUCTURES; FIELD; OXIDE
AB We performed first-principles calculations to study the structural stability of Si-78 clusters with or without hydrogen passivation. The calculations reveal that an endohedral double cage isomer is more stable than the diamond-like structure, whereas the opposite is found for the hydrogen passivated isomers. In particular, the hydrogenated double cage and diamond-like structure may display blue shifts to the visible and UV regions, respectively. The IR vibration spectra, ionization potential (IP) and electronic density-of-states of the clusters were calculated and discussed.
C1 [Zhao, Li-Zhen; Lu, Wen-Cai; Qin, Wei] Qingdao Univ, Coll Phys, Qingdao 266071, Shandong, Peoples R China.
[Zhao, Li-Zhen; Lu, Wen-Cai; Qin, Wei] Qingdao Univ, Lab Fiber Mat & Modern Text, Growing Base State Key Lab, Qingdao 266071, Shandong, Peoples R China.
[Lu, Wen-Cai] Jilin Univ, Inst Theoret Chem, Changchun 130021, Jilin, Peoples R China.
[Su, Wan-Sheng] Natl Ctr High Performance Comp, Hsinchu 30076, Taiwan.
[Su, Wan-Sheng] Natl Chung Hsing Univ, Dept Phys, Taichung 40227, Taiwan.
[Wang, C. Z.; Ho, K. M.] US DOE, Ames Lab US, Ames, IA 50011 USA.
[Wang, C. Z.; Ho, K. M.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
RP Zhao, LZ (reprint author), Qingdao Univ, Coll Phys, Qingdao 266071, Shandong, Peoples R China.
EM zhaolz@qdu.edu.cn; wencailu@jlu.edu.cn
FU National Natural Science Foundation of China [21203105, 21273122]; China
Postdoctoral Science Foundation [2014M561885]; Ministry of Science and
Technology of Taiwan [NSC-95-2917-I-194-010,
NSC-101-2112-M-492-001-MY3]; National Centers for Theoretical Sciences
and High-performance Computing of Taiwan in providing huge computing
resources; US Department of Energy, Basic Energy Sciences, and Division
of Materials Science and Engineering at the National Energy Research
Scientific Computing Centre (NERSC) in Berkeley, CA [DE-AC02-07CH11358]
FX This work was supported by the National Natural Science Foundation of
China (Grant No. 21203105 and 21273122). Wei Qin acknowledges the
support by the China Postdoctoral Science Foundation (No. 2014M561885).
W. S. Su is supported by Ministry of Science and Technology of Taiwan
(Grant No. NSC-95-2917-I-194-010 and NSC-101-2112-M-492-001-MY3).
Support from the National Centers for Theoretical Sciences and
High-performance Computing of Taiwan in providing huge computing
resources to facilitate this research is also gratefully acknowledged.
Work at Ames Laboratory was supported by the US Department of Energy,
Basic Energy Sciences, and Division of Materials Science and
Engineering, including a grant of computer time at the National Energy
Research Scientific Computing Centre (NERSC) in Berkeley, CA under
Contract No. DE-AC02-07CH11358.
NR 55
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U1 3
U2 5
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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 2015
VL 17
IS 41
BP 27734
EP 27741
DI 10.1039/c5cp03856a
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CU0GJ
UT WOS:000363193800054
PM 26435173
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Review Criteria for Successful Treatment of Hydrolysate at the Pueblo
Chemical Agent Destruction Pilot Plant Summary
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Editorial Material; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 2
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 1
EP 7
PG 7
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400002
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Review Criteria for Successful Treatment of Hydrolysate at the Pueblo
Chemical Agent Destruction Pilot Plant Preface
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Editorial Material; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP VII
EP VII
PG 1
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400001
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Review Criteria for Successful Treatment of Hydrolysate at the Pueblo
Chemical Agent Destruction Pilot Plant Introduction
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Editorial Material; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 1
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 8
EP 10
PG 3
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400003
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Background
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Article; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 7
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 11
EP 16
PG 6
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400004
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Stakeholder Interests and Issues
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Article; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 3
TC 0
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U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 17
EP 20
PG 4
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400005
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Regulatory Requirements for Offsite Hydrolysate Shipment and Treatment
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Article; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 3
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 21
EP 28
PG 8
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400006
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Transportation of Chemical Materials
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Article; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 14
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 29
EP 34
PG 6
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400007
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Hydrolysate Treatment Performance Goals
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Article; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 2
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 35
EP 40
PG 6
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400008
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Failure Risks, Systemization, and Contingency Options
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Article; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 7
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 41
EP 51
PG 11
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400009
ER
PT J
AU Beaudet, RA
Kimmell, TA
AF Beaudet, Robert A.
Kimmell, Todd A.
GP Natl Res Council
TI Public Interest and Input Documents
SO REVIEW CRITERIA FOR SUCCESSFUL TREATMENT OF HYDROLYSATE AT THE PUEBLO
CHEMICAL AGENT DESTRUCTION PILOT PLANT
LA English
DT Article; Book Chapter
C1 [Beaudet, Robert A.] Univ So Calif, Pasadena, CA 91031 USA.
[Kimmell, Todd A.] Argonne Natl Lab, Washington, DC USA.
RP Beaudet, RA (reprint author), Univ So Calif, Pasadena, CA 91031 USA.
NR 0
TC 0
Z9 0
U1 0
U2 0
PU NATL ACADEMIES PRESS
PI WASHINGTON
PA 2101 CONSTITUTION AVE, WASHINGTON, DC 20418 USA
BN 978-0-309-31788-7
PY 2015
BP 56
EP 66
PG 11
WC Engineering, Environmental; Engineering, Chemical
SC Engineering
GA BD5QJ
UT WOS:000361731400010
ER
PT J
AU Montesinos, VN
Quici, N
Destaillats, H
Litter, MI
AF Nahuel Montesinos, V.
Quici, Natalia
Destaillats, Hugo
Litter, Marta I.
TI Nitric oxide emission during the reductive heterogeneous photocatalysis
of aqueous nitrate with TiO2
SO RSC ADVANCES
LA English
DT Article
ID VACUUM-UV PHOTOLYSIS; TITANIUM-DIOXIDE; ORGANIC-MATTER; NITROGEN;
SELECTIVITY; PARTICLES; RADICALS
AB For the first time, nitric oxide (NO), a precursor of nitrogen dioxide (NO2, a NIOSH-listed atmospheric pollutant), has been found to be one of the final products of the photocatalytic reduction of nitrate in water using TiO2 and formic acid as a hole scavenger.
C1 [Nahuel Montesinos, V.; Quici, Natalia; Litter, Marta I.] Comis Nacl Energia Atom, Gerencia Quim, RA-1650 San Martin, Buenos Aires, Argentina.
[Nahuel Montesinos, V.; Quici, Natalia; Litter, Marta I.] Consejo Nacl Invest Cient & Tecn, RA-1033 Buenos Aires, DF, Argentina.
[Nahuel Montesinos, V.] Univ Buenos Aires, Fac Ciencias Exactas & Nat, Dept Quim Inorgan Analit & Quim Fis, RA-1428 Buenos Aires, DF, Argentina.
[Destaillats, Hugo] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Indoor Environm Dept Grp, Energy Technol Area, Berkeley, CA 94720 USA.
[Litter, Marta I.] Univ Nacl Gral San Martin, Inst Invest & Ingn Ambiental, RA-1650 San Martin, Buenos Aires, Argentina.
RP Litter, MI (reprint author), Comis Nacl Energia Atom, Gerencia Quim, Ave Gral Paz 1499, RA-1650 San Martin, Buenos Aires, Argentina.
EM marta.litter@gmail.com
FU U.S. Department of Energy [DE-AC02-05CH11231]; Agencia Nacional de
Promocion Cientifica y Tecnologica [PICT-0463]
FX This work was performed as part of Agencia Nacional de Promocion
Cientifica y Tecnologica PICT-0463 project. We thank Eng. Hector Bajano
for his guidance on NOx measurements. The first preliminary
experiments were carried out at Lawrence Berkeley National Laboratory
(LBNL), which operates under U.S. Department of Energy Contract
DE-AC02-05CH11231. Thanks also to Marion Russel, Toshifumi Hotchi and
Mohamad Sleiman for their helpful suggestions.
NR 24
TC 3
Z9 3
U1 1
U2 7
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 2015
VL 5
IS 104
BP 85319
EP 85322
DI 10.1039/c5ra17914a
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CU0BH
UT WOS:000363179900020
ER
PT J
AU Hensley, AJR
Schneider, S
Wang, Y
McEwen, JS
AF Hensley, Alyssa J. R.
Schneider, Sebastian
Wang, Yong
McEwen, Jean-Sabin
TI Adsorption of aromatics on the (111) surface of PtM and PtM3 (M = Fe,
Ni) alloys
SO RSC ADVANCES
LA English
DT Article
ID DENSITY-FUNCTIONAL THEORY; GAS-PHASE HYDRODEOXYGENATION;
TRANSITION-METAL-ALLOYS; 1ST PRINCIPLES; M-CRESOL; HETEROGENEOUS
CATALYSIS; BIMETALLIC SURFACES; BENZENE ADSORPTION; REACTION-MECHANISM;
PT3M ALLOYS
AB The adsorption of benzene and phenol was studied on PtM and PtM3 (111) surfaces, with M being either Ni or Fe. Under vacuum, the most favorable near surface structures showed an enrichment in Pt over the M species. An analysis of the electronic structure of the metal species in the clean surfaces with different near surface structures was done with the d-band model and showed that the Pt's d-states are significantly shifted away from the Fermi level due to the Pt-M interactions while the M species' d-states were less affected, with Ni's d-band shifting closer to the Fermi level and Fe's d-band shifting away from the Fermi level. The adsorption of aromatics, benzene and phenol, on several near surface structures for the PtM and PtM3 (111) surfaces showed that higher surface M concentrations resulted in a stronger adsorption due to the larger amount of charge transferred between the adsorbate and surface. However, compared to the adsorption of benzene and phenol on monometallic surfaces, the adsorption of these species on the PtM and PtM3 (111) surfaces was significantly weakened. Overall, our results show that the observed behavior of these Pt/Fe and Pt/Ni alloys is similar to that seen for the previously studied Pd/Fe surfaces. Furthermore, balancing the weakly adsorbing Pt surface species with the more strongly interacting Fe or Ni species can lead to the tailored adsorption of aromatics with applications in both hydrodeoxygenation and hydrogenation reactions by increasing the desorption rate of wanted aromatic products.
C1 [Hensley, Alyssa J. R.; Schneider, Sebastian; Wang, Yong; McEwen, Jean-Sabin] Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA.
[Wang, Yong] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
[McEwen, Jean-Sabin] Washington State Univ, Dept Phys & Astron, Pullman, WA 99164 USA.
[McEwen, Jean-Sabin] Washington State Univ, Dept Chem, Pullman, WA 99164 USA.
RP McEwen, JS (reprint author), Washington State Univ, Gene & Linda Voiland Sch Chem Engn & Bioengn, Pullman, WA 99164 USA.
EM js.mcewen@wsu.edu
FU Voiland School of Chemical Engineering and Bioengineering; USDA/NIFA
through Hatch Project titled: "Fundamental and Applied Chemical and
Biological Catalysts to Minimize Climate Change, Create a Sustainable
Energy Future, and Provide a Safer Food Supply" [WNP00807]; American
Chemical Society Petroleum Research Fund; U. S. Department of Energy
(DOE), Office of Basic Energy Sciences, Division of Chemical Sciences,
Biosciences and Geosciences [DE-SC0014560, DE-FG02-05ER15712]; Federal
Republic of Germany through Federal Ministry of Education and Research
FX This work was supported by institutional funds provided to J. S. M. from
the Voiland School of Chemical Engineering and Bioengineering and was
partially funded by USDA/NIFA through Hatch Project #WNP00807 titled:
"Fundamental and Applied Chemical and Biological Catalysts to Minimize
Climate Change, Create a Sustainable Energy Future, and Provide a Safer
Food Supply". Our thanks also go to the donors of The American Chemical
Society Petroleum Research Fund for partial support of this research.
This work was also partially supported by U. S. Department of Energy
(DOE), Office of Basic Energy Sciences, Division of Chemical Sciences,
Biosciences and Geosciences under Award Numbers DE-SC0014560 and
DE-FG02-05ER15712. Finally, S. S. thanks the Research Internships in
Science and Engineering (RISE) program, which is supported by the
Federal Republic of Germany through funding from the Federal Ministry of
Education and Research.
NR 71
TC 1
Z9 1
U1 3
U2 13
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 2015
VL 5
IS 104
BP 85705
EP 85719
DI 10.1039/c5ra13578h
PG 15
WC Chemistry, Multidisciplinary
SC Chemistry
GA CU0BH
UT WOS:000363179900066
ER
PT J
AU Zhu, CY
Min, HH
Xu, F
Chen, J
Dong, H
Tong, L
Zhu, YM
Sun, LT
AF Zhu, Chongyang
Min, Huihua
Xu, Feng
Chen, Jing
Dong, Hui
Tong, Ling
Zhu, Yimei
Sun, Litao
TI Ultrafast electrochemical preparation of graphene/CoS nanosheet counter
electrodes for efficient dye-sensitized solar cells
SO RSC ADVANCES
LA English
DT Article
ID FUNCTIONALIZED GRAPHENE; ALLOY NANOPARTICLES; COS NANOPARTICLES;
METAL-FREE; COMPOSITE; FILMS; GRAPHITE; CARBON; NANOCOMPOSITE; REDUCTION
AB Utilizing inexpensive, high-efficiency counter electrodes (CEs) to replace the traditional platinum counterparts in dye-sensitized solar cells (DSSCs) is worthwhile. In this paper, we detail how we synchronously prepared composite CEs of CoS nanosheet arrays and reduced graphene oxide (rGO) layers for the first time via a low temperature, ultrafast one-step electrochemical strategy. With this approach, the whole fabrication process of the composite CEs was only a small percentage of the average time (similar to 15 hours) using other methods. The DSSC assembled with the rGO-CoS composite CE achieved an enhanced power conversion efficiency (PCE) of 8.34%, which is dramatically higher than 6.27% of pure CoS CE-based DSSC and even exceeds 7.50% of Pt CE-based DSSC. The outstanding PCE breakthrough is undoubtedly attributed to the enhancement in electrocatalytic ability of the rGO-CoS composite CE due to the incorporation of highly conducting rGO layers and the GO layers-induced growth of CoS nanosheet arrays with higher density and larger surface area. Therefore, lower charge-transfer resistance and higher exchange current density can be achieved as corroborated by the electrochemical impedance spectra (EIS) and Tafel polarization curves (TPCs). Further experiments also proved that the electrochemical strategy exhibited its universality of fabricating other graphene-enhanced chalcogenide functional composite films.
C1 [Zhu, Chongyang; Min, Huihua; Xu, Feng; Dong, Hui; Sun, Litao] Southeast Univ, Minist Educ, Key Lab MEMS, SEU FEI Nanopico Ctr, Nanjing 210096, Jiangsu, Peoples R China.
[Xu, Feng; Zhu, Yimei] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
[Chen, Jing] Southeast Univ, Sch Elect Sci & Engn, Nanjing 210096, Jiangsu, Peoples R China.
[Tong, Ling] Jiangnan Graphene Res Inst, Changzhou 213149, Peoples R China.
RP Xu, F (reprint author), Southeast Univ, Minist Educ, Key Lab MEMS, SEU FEI Nanopico Ctr, Nanjing 210096, Jiangsu, Peoples R China.
EM fxu@seu.edu.cn
FU National Basic Research Program of China (973 Program) [2015CB352106];
National Natural Science Foundation of China (NSFC) [61574034, 51372039,
51202028]; Jiangsu Province Science and Technology Support Program
[BK20141118]; Fundamental Research Funds for the Central Universities
[2242013R30004]; China Postdoctoral Science Foundation Funded Project
[2014M550259, 2015T80480]; U.S. DOE-BES [DE-AC02-98CH10886]
FX This work was supported by the National Basic Research Program of China
(973 Program, Grant No. 2015CB352106), the National Natural Science
Foundation of China (NSFC, Grant No. 61574034, 51372039, and 51202028),
the Jiangsu Province Science and Technology Support Program (Grant No.
BK20141118), the Fundamental Research Funds for the Central Universities
(Grant No. 2242013R30004), China Postdoctoral Science Foundation Funded
Project (Grant No. 2014M550259 and 2015T80480). The work at Brookhaven
National Lab is supported by U.S. DOE-BES under Contract number
DE-AC02-98CH10886.
NR 46
TC 7
Z9 7
U1 17
U2 59
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 2015
VL 5
IS 104
BP 85822
EP 85830
DI 10.1039/c5ra14051j
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CU0BH
UT WOS:000363179900079
ER
PT J
AU Crean, DE
Corkhill, CL
Nicholls, T
Tappero, R
Collins, JM
Hyatt, NC
AF Crean, Daniel E.
Corkhill, Claire L.
Nicholls, Timothy
Tappero, Ryan
Collins, Jane M.
Hyatt, Neil C.
TI Expanding the nuclear forensic toolkit: chemical profiling of uranium
ore concentrate particles by synchrotron X-ray microanalysis
SO RSC ADVANCES
LA English
DT Article
ID INFRARED REFLECTANCE SPECTROSCOPY; YELLOW CAKES; RADIATION; ATTRIBUTION;
ORIGIN; STATE
AB Nuclear forensic trace evidence may include particles of unknown nuclear or radiological substances which would need to be indentified in an investigation. In this study we report the novel application of synchrotron X-ray microanalysis techniques to characterise the chemistry of particles derived from several uranium ore concentrates (UOCs). Using a combination of micro-focused X-ray diffraction and X-ray absorption spectroscopy, the uranium speciation in particles of 12 UOCs from different geographical sources was identified. Particles were classified based on their composition; four samples were found to contain only U3O8, four samples were comprised of various U(VI) species and the final four were binary mixtures. In addition to U3O8, the identified materials included ammonium, sodium and copper uranate species, and various hydroxide and sulphate phases. Differences in the crystal structure of UOCs which contained the same material were identifiable by mu-XRD, and were hypothesised to be as a result of differences in process conditions. Consistency in particle speciation was assessed in several samples, some of which were found to contain variable levels of two component materials and minor crystalline impurities. Although this variability limits the intrinsic interpretation of single particle microanalysis data in terms of sample provenance, the non-destructive and highly specific analysis of nuclear fuel cycle materials demonstrated in this study will be of value to complex nuclear forensic investigations.
C1 [Crean, Daniel E.; Nicholls, Timothy; Collins, Jane M.] Atom Weap Estab, Aldermaston, Berks, England.
[Corkhill, Claire L.; Hyatt, Neil C.] Univ Sheffield, Dept Mat Sci & Engn, Immobilisat Sci Lab, Sheffield, S Yorkshire, England.
[Tappero, Ryan] Brookhaven Natl Lab, Natl Synchrotron Light Source, Upton, NY 11973 USA.
RP Crean, DE (reprint author), Atom Weap Estab, Aldermaston, Berks, England.
EM daniel.crean@awe.co.uk
RI Corkhill, Claire/E-3729-2016;
OI Corkhill, Claire/0000-0002-7488-3219; Hyatt, Neil/0000-0002-2491-3897
FU University of Sheffield; Royal Academy of Engineering; Nuclear
Decommissioning Authority; U.S. Department of Energy - Geosciences
[DE-FG02-92ER14244]; Brookhaven National Laboratory - Department of
Environmental Sciences; U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences [DE-AC02-98CH10886]
FX CLC is grateful to The University of Sheffield for the award of a Vice
Chancellor's Fellowship. NCH acknowledges support from the Royal Academy
of Engineering and the Nuclear Decommissioning Authority for funding.
This work was performed in part at Beamline X27A, National Synchrotron
Light Source (NSLS), Brookhaven National Laboratory. X27A is supported
in part by the U.S. Department of Energy - Geosciences
(DE-FG02-92ER14244 to The University of Chicago - CARS) and Brookhaven
National Laboratory - Department of Environmental Sciences. Use of the
NSLS was supported by the U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886.
(C)British Crown Owned Copyright 2015/MOD. Published with permission of
the controller of Her Britannic Majesty's Stationary Office.
NR 32
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U1 2
U2 13
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 2015
VL 5
IS 107
BP 87908
EP 87918
DI 10.1039/c5ra14963k
PG 11
WC Chemistry, Multidisciplinary
SC Chemistry
GA CU3HY
UT WOS:000363416400018
ER
PT J
AU Powell, JM
Adcock, J
Dai, S
Veith, GM
Bridges, CA
AF Powell, Jonathan M.
Adcock, Jamie
Dai, Sheng
Veith, Gabriel M.
Bridges, Craig A.
TI Role of precursor chemistry in the direct fluorination to form titanium
based conversion anodes for lithium ion batteries
SO RSC ADVANCES
LA English
DT Article
ID RAY PHOTOELECTRON-SPECTROSCOPY; CO-DOPED TIO2; THIN-FILMS;
VISIBLE-LIGHT; RUTHERFORD BACKSCATTERING; PHOTOCATALYTIC ACTIVITY;
ELECTRONIC-STRUCTURE; POWDER DIFFRACTION; CATHODE MATERIALS; METAL
FLUORIDES
AB A new synthetic route for the formation of titanium oxydifluoride (TiOF2) through the process of direct fluorination via a fluidized bed reactor system and the associated electrochemical properties of the powders formed from this approach are reported. The flexibility of this synthetic route was demonstrated using precursor powders of titanium dioxide (TiO2) nanoparticles, as well as a reduced TiOxNy. An advantage of this synthetic method is the ability to directly control the extent of fluorination as a function of reaction temperature and time. The TiOF2 synthesized from TiO2 and TiOxNy showed reversible capacities of 300 mA h g(-1) and 440 mA h g(-1), respectively, over 100 cycles. The higher reversible capacity of the TiOF2 powders derived from TiOxNy likely relate to the partial reduction of the Ti in the fluorinated electrode material, highlighting a route to optimize the properties of conversion electrode materials.
C1 [Powell, Jonathan M.; Adcock, Jamie; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
[Dai, Sheng; Bridges, Craig A.] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA.
[Veith, Gabriel M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Bridges, CA (reprint author), Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA.
EM veithgm@ornl.gov; bridgesca@ornl.gov
RI Dai, Sheng/K-8411-2015
OI Dai, Sheng/0000-0002-8046-3931
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Division of Materials Sciences and Engineering
FX This work was supported by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences, Division of Materials Sciences and
Engineering.
NR 79
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U1 5
U2 9
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 2015
VL 5
IS 108
BP 88876
EP 88885
DI 10.1039/c5ra17258f
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA CU3IM
UT WOS:000363417900040
ER
PT J
AU Vogt, R
AF Vogt, R.
TI Gluon Shadowing Effects on J/psi and Upsilon Production in p plus Pb
Collisions at root s(NN)=115 GeV and Pb plus p Collisions at root
s(NN)=72 GeV at AFTER@LHC
SO ADVANCES IN HIGH ENERGY PHYSICS
LA English
DT Article
ID QUARKONIUM PRODUCTION; PARTON DISTRIBUTIONS; CROSS-SECTIONS; PROTON;
HADROPRODUCTION; SCATTERING; PSI
AB We explore the effects of shadowing on inclusive J/psi and Upsilon(1S) production at AFTER@LHC. We also present the rates as a function of pT and rapidity for p + Pb and Pb + p collisions in the proposed AFTER@LHC rapidity acceptance.
C1 [Vogt, R.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA.
[Vogt, R.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA.
RP Vogt, R (reprint author), Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA.
EM rlvogt@lbl.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. The author also thanks the Institute for Nuclear
Theory at the University of Washington, where this work was initiated,
for hospitality.
NR 28
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Z9 0
U1 0
U2 0
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA
SN 1687-7357
EI 1687-7365
J9 ADV HIGH ENERGY PHYS
JI Adv. High. Energy Phys.
PY 2015
AR 492302
DI 10.1155/2015/492302
PG 10
WC Physics, Particles & Fields
SC Physics
GA CT8YX
UT WOS:000363103900001
ER
PT J
AU Zestos, AG
Yang, C
Jacobs, CB
Hensley, D
Venton, BJ
AF Zestos, Alexander G.
Yang, Cheng
Jacobs, Christopher B.
Hensley, Dale
Venton, B. Jill
TI Carbon nanospikes grown on metal wires as microelectrode sensors for
dopamine
SO ANALYST
LA English
DT Article
ID SCAN CYCLIC VOLTAMMETRY; FIBER MICROELECTRODES; NANOFLAKE FILMS;
ASCORBIC-ACID; IN-VIVO; ELECTRODES; NANOFIBER; NEUROTRANSMITTERS;
NANOTUBES; GRAPHITE
AB Carbon nanomaterials are advantageous as electrodes for neurotransmitter detection, but the difficulty of nanomaterials deposition on electrode substrates limits the reproducibility and future applications. In this study, we used plasma enhanced chemical vapor deposition (PECVD) to directly grow a thin layer of carbon nanospikes (CNS) on cylindrical metal substrates. No catalyst is required and the CNS surface coverage is uniform over the cylindrical metal substrate. The CNS growth was characterized on several metallic substrates including tantalum, niobium, palladium, and nickel wires. Using fast-scan cyclic voltammetry (FSCV), bare metal wires could not detect 1 mu M dopamine while carbon nanospike coated wires could. The highest sensitivity and optimized S/N ratio was recorded from carbon nanospike-tantalum (CNS-Ta) microwires grown for 7.5 minutes, which had a LOD of 8 +/- 2 nM for dopamine with FSCV. CNS-Ta microelectrodes were more reversible and had a smaller Delta E-p for dopamine than carbon-fiber microelectrodes, suggesting faster electron transfer kinetics. The kinetics of dopamine redox were adsorption controlled at CNS-Ta microelectrodes and repeated electrochemical measurements displayed stability for up to ten hours in vitro and over a ten day period as well. The oxidation potential was significantly different for ascorbic acid and uric acid compared to dopamine. Growing carbon nanospikes on metal wires is a promising method to produce uniformly-coated, carbon nanostructured cylindrical microelectrodes for sensitive dopamine detection.
C1 [Zestos, Alexander G.; Yang, Cheng; Jacobs, Christopher B.; Venton, B. Jill] Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA.
[Jacobs, Christopher B.; Hensley, Dale] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Venton, BJ (reprint author), Univ Virginia, Dept Chem, Charlottesville, VA 22904 USA.
EM jventon@virginia.edu
RI Hensley, Dale/A-6282-2016;
OI Hensley, Dale/0000-0001-8763-7765; Jacobs,
Christopher/0000-0001-7906-6368
FU NIH [R01 MH085159, R21DA037584]; NIH-NIDA T32 Training Grant [DA07268];
DOE Office of Science User Facility [CNMS2014-083]
FX This work was funded by NIH (R01 MH085159, R21DA037584). AGZ is
currently supported by a NIH-NIDA T32 Training Grant DA07268. Synthesis
and physical characterization of the carbon nanospikes-metal wires were
conducted at the Center for Nanophase Materials Sciences, Oak Ridge
National Lab, which is a DOE Office of Science User Facility (User grant
CNMS2014-083).
NR 44
TC 4
Z9 4
U1 1
U2 17
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0003-2654
EI 1364-5528
J9 ANALYST
JI Analyst
PY 2015
VL 140
IS 21
BP 7283
EP 7292
DI 10.1039/c5an01467k
PG 10
WC Chemistry, Analytical
SC Chemistry
GA CT4RT
UT WOS:000362795100026
PM 26389138
ER
PT J
AU Feenstra, AD
Hansen, RL
Lee, YJ
AF Feenstra, Adam D.
Hansen, Rebecca L.
Lee, Young Jin
TI Multi-matrix, dual polarity, tandem mass spectrometry imaging strategy
applied to a germinated maize seed: toward mass spectrometry imaging of
an untargeted metabolome
SO ANALYST
LA English
DT Article
ID ASSISTED LASER-DESORPTION; HIGH-SPATIAL-RESOLUTION; SILVER
NANOPARTICLES; MALDI-MS; MATRIX; IONIZATION; LOCALIZATION;
SPHINGOLIPIDS; SUBLIMATION; INFORMATION
AB Mass spectrometry imaging (MSI) provides high spatial resolution information that is unprecedented in traditional metabolomics analyses; however, the molecular coverage is often limited to a handful of compounds and is insufficient to understand overall metabolomic changes of a biological system. Here, we propose an MSI methodology to increase the diversity of chemical compounds that can be imaged and identified, in order to eventually perform untargeted metabolomic analysis using MSI. In this approach, we use the desorption/ionization bias of various matrixes for different metabolite classes along with dual polarities and a tandem MSI strategy. The use of multiple matrixes and dual polarities allows us to visualize various classes of compounds, while data-dependent MS/MS spectra acquired in the same MSI scans allow us to identify the compounds directly on the tissue. In a proof of concept application to a germinated corn seed, a total of 166 unique ions were determined to have high-quality MS/MS spectra, without counting structural isomers, of which 52 were identified as unique compounds. According to an estimation based on precursor MSI datasets, we expect over five hundred metabolites could be potentially identified and visualized once all experimental conditions are optimized and an MS/MS library is available. Lastly, metabolites involved in the glycolysis pathway and tricarboxylic acid cycle were imaged to demonstrate the potential of this technology to better understand metabolic biology.
C1 [Feenstra, Adam D.; Hansen, Rebecca L.; Lee, Young Jin] Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
[Feenstra, Adam D.; Hansen, Rebecca L.; Lee, Young Jin] US DOE, Ames Lab, Ames, IA 50011 USA.
RP Lee, YJ (reprint author), Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
EM yjlee@iastate.edu
FU US Department of Energy (DOE), Office of Basic Energy Sciences, Division
of Chemical Sciences, Geosciences and Biosciences; DOE
[DE-AC02-07CH11358]
FX This work was supported by the US Department of Energy (DOE), Office of
Basic Energy Sciences, Division of Chemical Sciences, Geosciences and
Biosciences. The Ames Laboratory is operated by Iowa State University
under DOE Contract DE-AC02-07CH11358. A special thanks to Dr Javier Vela
and Marna Yandau-Nelson from Iowa State University for providing
materials.
NR 37
TC 8
Z9 8
U1 2
U2 6
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0003-2654
EI 1364-5528
J9 ANALYST
JI Analyst
PY 2015
VL 140
IS 21
BP 7293
EP 7304
DI 10.1039/c5an01079a
PG 12
WC Chemistry, Analytical
SC Chemistry
GA CT4RT
UT WOS:000362795100027
PM 26339687
ER
PT J
AU Samluk, JP
Geiger, CA
Weiss, CJ
AF Samluk, Jesse P.
Geiger, Cathleen A.
Weiss, Chester J.
TI Full-physics 3-D heterogeneous simulations of electromagnetic induction
fields on level and deformed sea ice
SO ANNALS OF GLACIOLOGY
LA English
DT Article
DE electromagnetic induction; ice thickness measurements; sea-ice
geophysics; sea-ice modelling
ID 1D
AB In this paper we explore simulated responses of electromagnetic (EM) signals relative to in situ field surveys and quantify the effects that different values of conductivity in sea ice have on the EM fields. We compute EM responses of ice types with a three-dimensional (3-D) finite-volume discretization of Maxwell's equations and present 2-D sliced visualizations of their associated EM fields at discrete frequencies. Several interesting observations result: First, since the simulator computes the fields everywhere, each gridcell acts as a receiver within the model volume, and captures the complete, coupled interactions between air, snow, sea ice and sea water as a function of their conductivity; second, visualizations demonstrate how 1-D approximations near deformed ice features are violated. But the most important new finding is that changes in conductivity affect EM field response by modifying the magnitude and spatial patterns (i.e. footprint size and shape) of current density and magnetic fields. These effects are demonstrated through a visual feature we define as 'null lines'. Null line shape is affected by changes in conductivity near material boundaries as well as transmitter location. Our results encourage the use of null lines as a planning tool for better ground-truth field measurements near deformed ice types.
C1 [Samluk, Jesse P.] Univ Delaware, Dept Elect & Comp Engn, Coll Engn, Newark, DE 19716 USA.
[Geiger, Cathleen A.] Univ Delaware, Coll Earth Ocean & Environm, Coll Engn, Dept Geog, Newark, DE USA.
[Weiss, Chester J.] Sandia Natl Labs, Dept Geophys & Atmospher Sci, Albuquerque, NM 87185 USA.
RP Samluk, JP (reprint author), Univ Delaware, Dept Elect & Comp Engn, Coll Engn, Newark, DE 19716 USA.
EM sevensam@udel.edu
FU US National Science Foundation [ARC-1107725]; NASA [NNX10AN63H]; US
Department of Energy [DE-AC04-94AL85000]; Delaware Space Grant College
FX We thank Polar Programs of the US National Science Foundation for
generously funding this research under award No. ARC-1107725. We
acknowledge support from the Delaware Space Grant College and Fellowship
Program (NASA grant NNX10AN63H). Special thanks to J. Kolodzey for
technical discussions on EM theory. Finally, we thank the reviewers, the
Scientific Editor H. Enomoto and Chief Editor P. Heil for insightful
comments that improved the paper. Sandia National Laboratories is a
multi-program laboratory, operated by Sandia Corporation, a subsidiary
of Lockheed Martin Corporation (US Department of Energy contract
DE-AC04-94AL85000).
NR 32
TC 3
Z9 3
U1 0
U2 0
PU INT GLACIOL SOC
PI CAMBRIDGE
PA LENSFIELD RD, CAMBRIDGE CB2 1ER, ENGLAND
SN 0260-3055
EI 1727-5644
J9 ANN GLACIOL
JI Ann. Glaciol.
PY 2015
VL 56
IS 69
BP 405
EP 414
DI 10.3189/2015AoG69A737
PN 2
PG 10
WC Geography, Physical; Geosciences, Multidisciplinary
SC Physical Geography; Geology
GA CT8RH
UT WOS:000363083200020
ER
PT J
AU Xiong, F
McAvey, KM
Pratt, KA
Groff, CJ
Hostetler, MA
Lipton, MA
Starn, TK
Seeley, JV
Bertman, SB
Teng, AP
Crounse, JD
Nguyen, TB
Wennberg, PO
Misztal, PK
Goldstein, AH
Guenther, AB
Koss, AR
Olson, KF
de Gouw, JA
Baumann, K
Edgerton, ES
Feiner, PA
Zhang, L
Miller, DO
Brune, WH
Shepson, PB
AF Xiong, F.
McAvey, K. M.
Pratt, K. A.
Groff, C. J.
Hostetler, M. A.
Lipton, M. A.
Starn, T. K.
Seeley, J. V.
Bertman, S. B.
Teng, A. P.
Crounse, J. D.
Nguyen, T. B.
Wennberg, P. O.
Misztal, P. K.
Goldstein, A. H.
Guenther, A. B.
Koss, A. R.
Olson, K. F.
de Gouw, J. A.
Baumann, K.
Edgerton, E. S.
Feiner, P. A.
Zhang, L.
Miller, D. O.
Brune, W. H.
Shepson, P. B.
TI Observation of isoprene hydroxynitrates in the southeastern United
States and implications for the fate of NOx
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID VOLATILE ORGANIC-COMPOUNDS; NOCTURNAL BOUNDARY-LAYER; OH-INITIATED
OXIDATION; REGIONAL AIR-QUALITY; ATMOSPHERIC CHEMISTRY;
MASS-SPECTROMETRY; AEROSOL FORMATION; TROPOSPHERIC DEGRADATION;
NO3-INITIATED OXIDATION; HYDROPEROXY RADICALS
AB Isoprene hydroxynitrates (IN) are tracers of the photochemical oxidation of isoprene in high NOx environments. Production and loss of IN have a significant influence on the NOx cycle and tropospheric O-3 chemistry. To better understand IN chemistry, a series of photochemical reaction chamber experiments was conducted to determine the IN yield from isoprene photooxidation at high NO concentrations (>100 ppt). By combining experimental data and calculated isomer distributions, a total IN yield of 9(+4/-3)% was derived. The result was applied in a zero-dimensional model to simulate production and loss of ambient IN observed in a temperate forest atmosphere, during the Southern Oxidant and Aerosol Study (SOAS) field campaign, from 27 May to 11 July 2013. The 9% yield was consistent with the observed IN/(MVK+MACR) ratios observed during SOAS. By comparing field observations with model simulations, we identified NO as the limiting factor for ambient IN production during SOAS, but vertical mixing at dawn might also contribute (similar to 27 %) to IN dynamics. A close examination of isoprene's oxidation products indicates that its oxidation transitioned from a high-NO dominant chemical regime in the morning into a low-NO dominant regime in the afternoon. A significant amount of IN produced in the morning high NO regime could be oxidized in the low NO regime, and a possible reaction scheme was proposed.
C1 [Xiong, F.; McAvey, K. M.; Pratt, K. A.; Groff, C. J.; Hostetler, M. A.; Lipton, M. A.; Shepson, P. B.] Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA.
[Shepson, P. B.] Purdue Univ, Dept Earth Atmospher & Planetary Sci, W Lafayette, IN 47907 USA.
[Pratt, K. A.] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA.
[Starn, T. K.] West Chester Univ Penn, Dept Chem, W Chester, PA USA.
[Seeley, J. V.] Oakland Univ, Dept Chem, Rochester, MI 48309 USA.
[Bertman, S. B.] Western Michigan Univ, Dept Chem, Kalamazoo, MI 49008 USA.
[Teng, A. P.; Wennberg, P. O.] CALTECH, Div Engn & Appl Sci, Pasadena, CA 91125 USA.
[Crounse, J. D.; Nguyen, T. B.; Wennberg, P. O.] CALTECH, Div Geophys & Planetary Sci, Pasadena, CA 91125 USA.
[Misztal, P. K.; Goldstein, A. H.; Olson, K. F.] Univ Calif Berkeley, Dept Environm Sci Policy & Management, Berkeley, CA 94720 USA.
[Goldstein, A. H.] Univ Calif Berkeley, Dept Civil & Environm Engn, Berkeley, CA 94720 USA.
[Guenther, A. B.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
[Koss, A. R.; de Gouw, J. A.] Univ Colorado, NOAA, Cooperat Inst Res Environm Sci, Boulder, CO 80309 USA.
[Koss, A. R.; de Gouw, J. A.] NOAA, Earth Syst Res Lab, Boulder, CO USA.
[Baumann, K.; Edgerton, E. S.] Atmospher Res & Anal Inc, Cary, NC USA.
[Feiner, P. A.; Zhang, L.; Miller, D. O.; Brune, W. H.] Penn State Univ, Dept Meteorol, University Pk, PA 16802 USA.
RP Shepson, PB (reprint author), Purdue Univ, Dept Chem, W Lafayette, IN 47907 USA.
EM pshepson@purdue.edu
RI de Gouw, Joost/A-9675-2008; Koss, Abigail/B-5421-2015; Misztal,
Pawel/B-8371-2009; Pratt, Kerri/F-8025-2010; Crounse, John/C-3700-2014;
Manager, CSD Publications/B-2789-2015
OI de Gouw, Joost/0000-0002-0385-1826; Misztal, Pawel/0000-0003-1060-1750;
Pratt, Kerri/0000-0003-4707-2290; Crounse, John/0000-0001-5443-729X;
FU National Science Foundation (NSF) [1228496]; US Environmental Protection
Agency (EPA) STAR grant [83540901]
FX We thank the organizers of the SOAS study, especially Ann Marie Carlton.
We appreciate help from Jozef Peeters at the University of Leuven in
elucidating the uncertainties associated with the current LIM1
mechanism. We acknowledge funding from the National Science Foundation
(NSF) grant 1228496 and US Environmental Protection Agency (EPA) STAR
grant 83540901.
NR 69
TC 14
Z9 14
U1 18
U2 55
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 2015
VL 15
IS 19
BP 11257
EP 11272
DI 10.5194/acp-15-11257-2015
PG 16
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CT7CN
UT WOS:000362971000021
ER
PT J
AU Rosen, EL
Gilmore, K
Sawvel, AM
Hammack, AT
Doris, SE
Aloni, S
Altoe, V
Nordlund, D
Weng, TC
Sokaras, D
Cohen, BE
Urban, JJ
Ogletree, DF
Milliron, DJ
Prendergasta, D
Helms, BA
AF Rosen, Evelyn L.
Gilmore, Keith
Sawvel, April M.
Hammack, Aaron T.
Doris, Sean E.
Aloni, Shaul
Altoe, Virginia
Nordlund, Dennis
Weng, Tsu-Chien
Sokaras, Dimosthenis
Cohen, Bruce E.
Urban, Jeffrey J.
Ogletree, D. Frank
Milliron, Delia J.
Prendergasta, David
Helms, Brett A.
TI Y Chemically directing d-block heterometallics to nanocrystal surfaces
as molecular beacons of surface structure
SO CHEMICAL SCIENCE
LA English
DT Article
ID PBSE SEMICONDUCTOR NANOCRYSTALS; COLLOIDAL NANOCRYSTALS; QUANTUM DOTS;
ORGANOMETALLOIDAL DERIVATIVES; ELECTRONIC-STRUCTURE; TRANSITION-METALS;
COMPLEXES; CHEMISTRY; LIGANDS; SILICON
AB Our understanding of structure and bonding in nanoscale materials is incomplete without knowledge of their surface structure. Needed are better surveying capabilities responsive not only to different atoms at the surface, but also their respective coordination environments. We report here that d-block organometallics, when placed at nanocrystal surfaces through heterometallic bonds, serve as molecular beacons broadcasting local surface structure in atomic detail. This unique ability stems from their elemental specificity and the sensitivity of their d-orbital level alignment to local coordination environment, which can be assessed spectroscopically. Re-surfacing cadmium and lead chalcogenide nanocrystals with iron- or ruthenium-based molecular beacons is readily accomplished with trimethylsilylated cyclopentadienyl metal carbonyls. For PbSe nanocrystals with iron-based beacons, we show how core-level X-ray spectroscopies and DFT calculations enrich our understanding of both charge and atomic reorganization at the surface when beacons are bound.
C1 [Rosen, Evelyn L.; Gilmore, Keith; Sawvel, April M.; Hammack, Aaron T.; Doris, Sean E.; Aloni, Shaul; Altoe, Virginia; Cohen, Bruce E.; Urban, Jeffrey J.; Ogletree, D. Frank; Milliron, Delia J.; Prendergasta, David; Helms, Brett A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
[Doris, Sean E.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Nordlund, Dennis; Weng, Tsu-Chien; Sokaras, Dimosthenis] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA.
[Milliron, Delia J.] Univ Texas Austin, McKetta Dept Chem Engn, Austin, TX 78712 USA.
RP Helms, BA (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
EM bahelms@lbl.gov
RI Milliron, Delia/D-6002-2012; Foundry, Molecular/G-9968-2014; Ogletree, D
Frank/D-9833-2016; Nordlund, Dennis/A-8902-2008
OI Ogletree, D Frank/0000-0002-8159-0182; Nordlund,
Dennis/0000-0001-9524-6908
FU Office of Science, Office of Basic Energy Sciences, of the U.S.
Department of Energy [DE-AC02-05CH11231]; Department of Defense through
the National Defense Science & Engineering Graduate Fellowship Program;
U.S. Department of Energy, Office of Science, Office of Workforce
Development for Teachers and Scientists (WDTS) under the Science
Undergraduate Laboratory Internship (SULI) program; U.S. Department of
Energy, Office of Science, Office of Basic Energy Sciences
[DE-AC02-76SF00515]
FX 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. S.E.D. was supported by the Department
of Defense through the National Defense Science & Engineering Graduate
Fellowship Program and by the U.S. Department of Energy, Office of
Science, Office of Workforce Development for Teachers and Scientists
(WDTS) under the Science Undergraduate Laboratory Internship (SULI)
program. Emory Chan provided samples of CdSe, CdTe, and CdSe/CdS. Fe XAS
and XES were carried out at the Advanced Light Source, which is
supported by the Director, Office of Science, Office of Basic Energy
Sciences, of the U.S. Department of Energy under Contract No.
DE-AC02-05CH11231. Jinghua Guo and Wei-Cheng Wang are thanked for
assistance with XAS and XES studies at ALS beamline 7.0.1.1. Se XAS was
carried out at beamline 6-2 at the Stanford Synchrotron Radiation
Lightsource, SLAC National Accelerator Laboratory, which is supported by
the U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences under Contract No. DE-AC02-76SF00515. Miquel Salmeron is
thanked for helpful discussions.
NR 60
TC 0
Z9 0
U1 2
U2 7
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
EI 2041-6539
J9 CHEM SCI
JI Chem. Sci.
PY 2015
VL 6
IS 11
BP 6295
EP 6304
DI 10.1039/c5sc01474c
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT7EP
UT WOS:000362977000032
ER
PT J
AU Camp, C
Settineri, N
Lefevre, J
Jupp, AR
Goicoechea, JM
Maron, L
Arnold, J
AF Camp, Clement
Settineri, Nicholas
Lefevre, Julia
Jupp, Andrew R.
Goicoechea, Jose M.
Maron, Laurent
Arnold, John
TI Uranium and thorium complexes of the phosphaethynolate ion
SO CHEMICAL SCIENCE
LA English
DT Article
ID SMALL-MOLECULE ACTIVATION; LOW-VALENT URANIUM; CARBON-DIOXIDE; SODIUM
PHOSPHAETHYNOLATE; SUPPORTING LIGANDS; CRYSTAL-STRUCTURES; BOND
FORMATION; CHEMISTRY; PHOSPHAALKYNE; REACTIVITY
AB New tris-amidinate actinide (Th, U) complexes containing a rare O-bound terminal phosphaethynolate (OCP-) ligand were synthesized and fully characterized. The cyanate (OCN-) and thiocyanate (SCN-) analogs were prepared for comparison and feature a preferential N-coordination to the actinide metals. The Th(amid)(3)(OCP) complex reacts with Ni(COD)(2) to yield the heterobimetallic adduct (amid)(3)Th(mu- eta(1)(O): eta(2)(C, P)-OCP) Ni(COD) featuring an unprecedented reduced (OCP-) bent fragment bridging the two metals.
C1 [Camp, Clement; Settineri, Nicholas; Arnold, John] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Heavy Element Chem Grp, Berkeley, CA 94720 USA.
[Camp, Clement; Settineri, Nicholas; Arnold, John] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Lefevre, Julia; Maron, Laurent] Univ Toulouse, INSA Toulouse, LPCNO, F-31077 Toulouse, France.
[Jupp, Andrew R.; Goicoechea, Jose M.] Univ Oxford, Dept Chem, Inorgan Chem Lab, Oxford OX1 3QR, England.
RP Maron, L (reprint author), Univ Toulouse, INSA Toulouse, LPCNO, 135 Ave Rangueil, F-31077 Toulouse, France.
EM jose.goicoechea@chem.ox.ac.uk; maron@irsamc.ups-tlse.fr;
arnold@berkeley.edu
RI Arnold, John/F-3963-2012; CAMP, Clement/I-5072-2015;
OI Arnold, John/0000-0001-9671-227X; CAMP, Clement/0000-0001-8528-0731;
Settineri, Nicholas/0000-0003-0272-454X
FU NIH [S10-RR027172]; U.S. Department of Energy, Office of Basic Energy
Sciences, Chemical Sciences, Biosciences, and Geosciences Division
[DE-AC02-05CH11231]; Department of Energy Nuclear Energy University
Programs Graduate Fellowship
FX We thank Dr Antonio DiPasquale for experimental assistance and NIH
shared instrumentation grant S10-RR027172. The authors gratefully
acknowledge funding of the synthetic and characterization studies at
Berkeley by the U.S. Department of Energy, Office of Basic Energy
Sciences, Chemical Sciences, Biosciences, and Geosciences Division,
under Contract No. DE-AC02-05CH11231. Work by N. S. was supported by a
Department of Energy Nuclear Energy University Programs Graduate
Fellowship.
NR 62
TC 14
Z9 14
U1 11
U2 30
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
EI 2041-6539
J9 CHEM SCI
JI Chem. Sci.
PY 2015
VL 6
IS 11
BP 6379
EP 6384
DI 10.1039/c5sc02150b
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT7EP
UT WOS:000362977000044
ER
PT J
AU Briggs, BD
Bedford, NM
Seifert, S
Koerner, H
Ramezani-Dakhel, H
Heinz, H
Naik, RR
Frenkel, AI
Knecht, MR
AF Briggs, Beverly D.
Bedford, Nicholas M.
Seifert, Soenke
Koerner, Hilmar
Ramezani-Dakhel, Hadi
Heinz, Hendrik
Naik, Rajesh R.
Frenkel, Anatoly I.
Knecht, Marc R.
TI Atomic-scale identification of Pd leaching in nanoparticle catalyzed C-C
coupling: effects of particle surface disorder
SO CHEMICAL SCIENCE
LA English
DT Article
ID PALLADIUM NANOPARTICLES; SUZUKI REACTION; HECK REACTIONS; NANOCATALYSTS;
MECHANISM; SIZE; ELUCIDATION; STABILITY; VIEW
AB C-C coupling reactions are of great importance in the synthesis of numerous organic compounds, where Pd nanoparticle catalyzed systems represent new materials to efficiently drive these reactions. Despite their pervasive utility, the catalytic mechanism of these particle-based reactions remains highly contested. Herein we present evidence of an atom leaching mechanism for Stille coupling under aqueous conditions using peptide-capped Pd nanoparticles. EXAFS analysis revealed Pd coordination changes in the nanoparticle consistent with Pd atom abstraction, where sizing analysis by SAXS confirmed particle size changes associated with a leaching process. It is likely that recently discovered highly disordered surface Pd atoms are the favored catalytic active sites and are leached during oxidative addition, resulting in smaller particles. Probing the mechanism of nanoparticle-driven C-C coupling reactions through structural analyses provides fundamental information concerning these active sites and their reactivity at the atomic-scale, which can be used to improve catalytic performance to meet important sustainability goals.
C1 [Briggs, Beverly D.; Bedford, Nicholas M.; Knecht, Marc R.] Univ Miami, Dept Chem, 1301 Mem Dr, Coral Gables, FL 33146 USA.
[Bedford, Nicholas M.; Koerner, Hilmar; Naik, Rajesh R.] Air Force Res Lab, Mat & Mfg Directorate, Wright Patterson AFB, OH 45433 USA.
[Bedford, Nicholas M.] Natl Inst Stand & Technol, Appl Chem & Mat Div, Boulder, CO 80305 USA.
[Seifert, Soenke] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
[Ramezani-Dakhel, Hadi; Heinz, Hendrik] Univ Akron, Dept Polymer Engn, Akron, OH 44325 USA.
[Frenkel, Anatoly I.] Yeshiva Univ, Dept Phys, New York, NY 10016 USA.
RP Knecht, MR (reprint author), Univ Miami, Dept Chem, 1301 Mem Dr, Coral Gables, FL 33146 USA.
EM knecht@miami.edu
RI Frenkel, Anatoly/D-3311-2011; Heinz, Hendrik/E-3866-2010
OI Frenkel, Anatoly/0000-0002-5451-1207; Heinz, Hendrik/0000-0002-6776-7404
FU National Science Foundation [CBET-1033334, DMR 1437355]; Department of
Energy [DE-FG02-03ER15476]; Air Force Office of Scientific Research;
University of Miami; National Research Council; Synchrotron Catalysis
Consortium, U.S. Department of Energy [DE-FG0205ER15688]; DOE
[DE-AC02-06CH11357]
FX This work was supported in part by the National Science Foundation (MK:
CBET-1033334, HH: DMR 1437355), Department of Energy (AIF:
DE-FG02-03ER15476) and Air Force Office of Scientific Research (RN).
Additional support from the University of Miami is also acknowledged. NB
acknowledges fellowship support from the National Research Council
Associateship Award. Beamline X18B at the NSLS is supported in part by
the Synchrotron Catalysis Consortium, U.S. Department of Energy, Grant
No. DE-FG0205ER15688. The authors also are grateful for the use of the
Advanced Photon Source, Beamline 12-ID-C, an Office Science User
Facility operated for the DOE Office of Science by Argonne National
Laboratory, DOE supported under Contract No. DE-AC02-06CH11357, as well
as for the allocation of computational resources at the Ohio
Supercomputing Center.
NR 32
TC 5
Z9 5
U1 9
U2 20
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
EI 2041-6539
J9 CHEM SCI
JI Chem. Sci.
PY 2015
VL 6
IS 11
BP 6413
EP 6419
DI 10.1039/c5sc01424g
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT7EP
UT WOS:000362977000049
ER
PT J
AU Fairbairn, RE
Teat, SJ
Gagnon, KJ
Dalgarno, SJ
AF Fairbairn, Robyn E.
Teat, Simon J.
Gagnon, Kevin J.
Dalgarno, Scott J.
TI A Convenient Synthetic Route to Partial-Cone p-Carboxylatocalix[4]arenes
SO CHIMIA
LA English
DT Article
DE p-Carboxylatocalix[4]arene; Supramolecular assemblies
ID MIMICKING VIRAL GEOMETRY; METAL-ORGANIC SYSTEMS; CALIXARENE NANOTUBES;
CALIX<4>ARENES; ORGANIZATION; COMPLEXES; CAPSULES; SPHERES; ARRAYS;
DESIGN
AB p-Carboxylatocalix[n]arenes have emerged as useful building blocks for the construction of a diverse range of supramolecular assemblies. A convenient route to a p-carboxylatocalix[4]arene that is locked in a partial-cone conformation is presented. The conformation gives the molecule markedly different topological directionality relative to those previously used in self- and metal-directed assembly studies.
C1 [Fairbairn, Robyn E.; Dalgarno, Scott J.] Heriot Watt Univ, Inst Chem Sci, Edinburgh, Midlothian, Scotland.
[Teat, Simon J.; Gagnon, Kevin J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Dalgarno, SJ (reprint author), Heriot Watt Univ, Inst Chem Sci, Edinburgh, Midlothian, Scotland.
EM S.J.Dalgarno@hw.ac.uk
RI Dalgarno, Scott/A-7358-2010
OI Dalgarno, Scott/0000-0001-7831-012X
FU Heriot-Watt University; Office of Science, Office of Basic Energy
Sciences, of the US Department of Energy [DE-AC02-05CH11231]
FX We thank Heriot-Watt University for financial support of this work
through the James-Watt Scholarship Scheme (studentship for REF). Mass
spectrometry data was acquired at the EPSRC UK National Mass
Spectrometry Facility at Swansea University. The Advanced Light Source
is supported by the Director, Office of Science, Office of Basic Energy
Sciences, of the US Department of Energy under contract no.
DE-AC02-05CH11231.
NR 29
TC 0
Z9 0
U1 0
U2 7
PU SWISS CHEMICAL SOC
PI BERN
PA SCHWARZTORSTRASSE 9, CH-3007 BERN, SWITZERLAND
SN 0009-4293
J9 CHIMIA
JI Chimia
PY 2015
VL 69
IS 9
BP 516
EP 519
DI 10.2533/chimia.2015.516
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT6NM
UT WOS:000362929700002
PM 26507757
ER
PT J
AU Galan, H
Zarzana, CA
Wilden, A
Nunez, A
Schmidt, H
Egberink, RJM
Leoncini, A
Cobos, J
Verboom, W
Modolo, G
Groenewold, GS
Mincher, BJ
AF Galan, Hitos
Zarzana, Christopher A.
Wilden, Andreas
Nunez, Ana
Schmidt, Holger
Egberink, Richard J. M.
Leoncini, Andrea
Cobos, Joaquin
Verboom, Willem
Modolo, Giuseppe
Groenewold, Gary S.
Mincher, Bruce J.
TI Gamma-radiolytic stability of new methylated TODGA derivatives for minor
actinide recycling
SO DALTON TRANSACTIONS
LA English
DT Article
ID PUREX RAFFINATE; RADIATION-CHEMISTRY; SOLVENT-EXTRACTION; DIGLYCOLAMIDE
EXTRACTANTS; SEPARATION; HYDROLYSIS; SYSTEMS; AMIDES
AB The stability against gamma radiation of MeTODGA (methyl tetraoctyldiglycolamide) and Me(2)TODGA (dimethyl tetraoctyldiglycolamide), derivatives from the well-known extractant TODGA (N,N,N',N'-tetra-octyldiglycolamide), were studied and compared. Solutions of MeTODGA and Me(2)TODGA in alkane diluents were subjected to Co-60 gamma-irradiation in the presence and absence of nitric acid and analyzed using LC-MS to determine their rates of radiolytic concentration decrease, as well as to identify radiolysis products. The results of product identification from three different laboratories are compared and found to be in good agreement. The diglycolamide (DGA) concentrations decreased exponentially with increasing absorbed dose. The MeTODGA degradation rate constants (dose constants) were uninfluenced by the presence of nitric acid, but the acid increased the rate of degradation for Me(2)TODGA. The degradation products formed by irradiation are also initially produced in greater amounts in acid-contacted solution, but products may also be degraded by continued radiolysis. The identified radiolysis products suggest that the weakest bonds are those in the diglycolamide center of these molecules.
C1 [Galan, Hitos; Nunez, Ana; Cobos, Joaquin] Ctr Invest Energet Medioambientales & Tecnol CIEM, Madrid 28040, Spain.
[Zarzana, Christopher A.; Groenewold, Gary S.; Mincher, Bruce J.] Idaho Natl Lab, Idaho Falls, ID USA.
[Wilden, Andreas; Schmidt, Holger; Modolo, Giuseppe] Forsch Zentrum Julich GmbH, Inst Energie & Klimaforsch Nukl Entsorgung & Reak, Julich, Germany.
[Egberink, Richard J. M.; Leoncini, Andrea; Verboom, Willem] Univ Twente, Mesa Inst Nanotechnol, Lab Mol Nanofabricat, NL-7500 AE Enschede, Netherlands.
RP Galan, H (reprint author), Ctr Invest Energet Medioambientales & Tecnol CIEM, Madrid 28040, Spain.
EM hitos.galan@ciemat.es
OI Leoncini, Andrea/0000-0002-8127-1085; Modolo,
Giuseppe/0000-0001-6490-5595
FU European Commission (project SACSESS) [FP7-Fission-2012-323-282]; German
Federal Ministry of Education and Research [02NUK020E]; U.S. Department
of Energy, Assistant Secretary for Nuclear Energy, under the Fuel Cycle
RD Program; DOE Idaho Operations Office [DE-AC07-05ID14517]
FX Financial support for this research was provided by the European
Commission (project SACSESS - Contract no. FP7-Fission-2012-323-282),
the German Federal Ministry of Education and Research (Contract no.
02NUK020E), and the U.S. Department of Energy, Assistant Secretary for
Nuclear Energy, under the Fuel Cycle R&D Program; DOE Idaho Operations
Office contract DE-AC07-05ID14517. We would like to thank Dr Beatrix
Santiago-Schubel and Michelle Hupert from Forschungszentrum Julich GmbH,
Zentralinstitut fur Engineering, Elektronik und Analytik (ZEA-3).
NR 31
TC 6
Z9 6
U1 2
U2 18
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 41
BP 18049
EP 18056
DI 10.1039/c5dt02484f
PG 8
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CT4QU
UT WOS:000362792600019
PM 26412572
ER
PT S
AU Albrow, MG
AF Albrow, Michael G.
BE Capua, M
Fiore, R
Kumericki, K
Papa, A
PassekKumericki, K
Tassi, E
Vacca, GP
TI Double Pomeron Exchange: the early years
SO DIFFRACTION 2014: INTERNATIONAL WORKSHOP ON DIFFRACTION IN HIGH-ENERGY
PHYSICS
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT International Workshop on Diffraction in High-Energy Physics
(DIFFRACTION)
CY SEP 10-16, 2014
CL Primosten, CROATIA
SP Istituto Nazl Fisica Nucleare, Rudjer Boskov Inst, Univ Calabria, Univ Zagreb, HadronPhys3, FP7 EU, DESY, CERN, Minist Sci Educ & Sports Republic Croatia
DE pomeron; diffraction; Central exclusive production
ID GEV-C; SEARCH; ISR
AB I review the early experimental searches for double pomeron exchange, the first observations at the CERN Intersecting Storage Rings (ISR) and further studies at the SPS and Tevatron (fixed target). I only have space for a superficial coverage of some highlights, and will not cover later colliders with root s > 100 GeV.
C1 Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Albrow, MG (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
NR 22
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1296-5
J9 AIP CONF PROC
PY 2015
VL 1654
AR 040005
DI 10.1063/1.4915970
PG 3
WC Physics, Applied; Physics, Particles & Fields
SC Physics
GA BD6RN
UT WOS:000362526900013
ER
PT S
AU Chung, SU
AF Chung, Suh-Urk
BE Capua, M
Fiore, R
Kumericki, K
Papa, A
PassekKumericki, K
Tassi, E
Vacca, GP
TI Recent COMPASS Results and Future Prospects for ALICE
SO DIFFRACTION 2014: INTERNATIONAL WORKSHOP ON DIFFRACTION IN HIGH-ENERGY
PHYSICS
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT International Workshop on Diffraction in High-Energy Physics
(DIFFRACTION)
CY SEP 10-16, 2014
CL Primosten, CROATIA
SP Istituto Nazl Fisica Nucleare, Rudjer Boskov Inst, Univ Calabria, Univ Zagreb, HadronPhys3, FP7 EU, DESY, CERN, Minist Sci Educ & Sports Republic Croatia
AB The COMPASS Collaboration has accumulated the world's highest statistics on the reaction pi(-)p -> pi(+)pi(-)pi(-)p at 190 GeV/c. The results, presented in Section 1, show that a new state J(PC) = 1(++) state never reported before, the a(1)(1420), decaying to f(0)(980)pi followed by f(0)(980) -> pi pi. In addition, the Collaboration reports an exotic J(PC) = 1(-+) state, the pi(1)(1600), which cannot be a quarkonium. Both states are likely to be a tetra-quark, i.e. q (q) over bar +q (q) over bar or a gluonic hybrid, a q (q) over bar object with an excited gluon inside it.
Section 2 is devoted to a brief discussion of the central production of resonances, which is being investigated by both COMPASS and ALICE collaborations. However, the results are not yet released, so it is limited to a broad discussion of the central production, with emphasis on different analyses dictated by differences in the experimental setup.
C1 [Chung, Suh-Urk] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
[Chung, Suh-Urk] Pusan Natl Univ, Dept Phys, Busan, South Korea.
[Chung, Suh-Urk] Tech Univ Munich, Phys Dept E18, D-80290 Munich, Germany.
RP Chung, SU (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
NR 10
TC 0
Z9 0
U1 0
U2 1
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1296-5
J9 AIP CONF PROC
PY 2015
VL 1654
AR 050009
DI 10.1063/1.4915982
PG 4
WC Physics, Applied; Physics, Particles & Fields
SC Physics
GA BD6RN
UT WOS:000362526900025
ER
PT S
AU Hentschinski, M
Martinez, JDM
Murdaca, B
Vera, AS
AF Hentschinski, Martin
Martinez, Jose Daniel Madrigal
Murdaca, Beatrice
Sabio Vera, Agustin
BE Capua, M
Fiore, R
Kumericki, K
Papa, A
PassekKumericki, K
Tassi, E
Vacca, GP
TI NLO Vertex for a Forward Jet plus a Rapidity Gap at High Energies
SO DIFFRACTION 2014: INTERNATIONAL WORKSHOP ON DIFFRACTION IN HIGH-ENERGY
PHYSICS
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT International Workshop on Diffraction in High-Energy Physics
(DIFFRACTION)
CY SEP 10-16, 2014
CL Primosten, CROATIA
SP Istituto Nazl Fisica Nucleare, Rudjer Boskov Inst, Univ Calabria, Univ Zagreb, HadronPhys3, FP7 EU, DESY, CERN, Minist Sci Educ & Sports Republic Croatia
DE Perturbative QCD; BFKL; Effective Action; Diffraction
ID TO-LEADING ORDER; IMPACT FACTOR; QCD; POMERON; SINGULARITY; PHYSICS
AB We present the calculation of the forward jet vertex associated to a rapidity gap (coupling of a hard pomeron to the jet) in the BFKL formalism at next-to-leading order (NLO). Real emission contributions are computed via Lipatov's effective action. The NLO jet vertex turns out to be finite within collinear factorization and allows, together with the NLO non-forward gluon Green's function, to perform NLO studies of jet production in diffractive events (e.g. Mueller-Tang dijets).
C1 [Hentschinski, Martin] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
[Martinez, Jose Daniel Madrigal] CEA Saclay, Inst Phys Theor, F-91191 Gif Sur Yvette, France.
[Murdaca, Beatrice] INFN, Grp Collegato Cosenza, I-87036 Cosenza, Italy.
[Sabio Vera, Agustin] Univ Autonoma Madrid, Inst Fis Teor UAM CSIC, E-28049 Madrid, Spain.
[Sabio Vera, Agustin] Univ Autonoma Madrid, Fac Ciencias, E-28049 Madrid, Spain.
[Sabio Vera, Agustin] CERN, Geneva, Switzerland.
RP Hentschinski, M (reprint author), Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
OI Murdaca, Beatrice/0000-0002-1681-5998; Madrigal, Jose
Daniel/0000-0002-2453-0706
NR 34
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1296-5
J9 AIP CONF PROC
PY 2015
VL 1654
AR 070013
DI 10.1063/1.4916003
PG 4
WC Physics, Applied; Physics, Particles & Fields
SC Physics
GA BD6RN
UT WOS:000362526900046
ER
PT S
AU Kleinjan, D
AF Kleinjan, David
BE Capua, M
Fiore, R
Kumericki, K
Papa, A
PassekKumericki, K
Tassi, E
Vacca, GP
TI A Polarized Drell-Yan Experiment to Probe the Dynamics of the Nucleon
Sea
SO DIFFRACTION 2014: INTERNATIONAL WORKSHOP ON DIFFRACTION IN HIGH-ENERGY
PHYSICS
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT International Workshop on Diffraction in High-Energy Physics
(DIFFRACTION)
CY SEP 10-16, 2014
CL Primosten, CROATIA
SP Istituto Nazl Fisica Nucleare, Rudjer Boskov Inst, Univ Calabria, Univ Zagreb, HadronPhys3, FP7 EU, DESY, CERN, Minist Sci Educ & Sports Republic Croatia
DE Polarized Drell-Yan Experiment; Sivers asymmetry; Polarized Target
ID SPIN PRODUCTION ASYMMETRIES; HARD-SCATTERING; PROTON
AB In QCD, nucleon spin comes from the sum of the quark spin, gluon spin, and the quark and gluon orbital angular momentum, but how these different components contribute and the interplay among them is not yet understood. For instance, sea quark orbital contribution remains largely unexplored. Measurements of the Sivers function for the sea quarks will provide a probe of the sea quark orbital contribution. The upcoming E1039 experiment at Fermilab will measure the Sivers asymmetry of the sea quarks via the Drell-Yan process using a 120 GeV unpolarized proton beam directed a transversely polarized ammonia target. We report on the status and plans of the E1039 polarized Drell-Yan experiment.
C1 Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Kleinjan, D (reprint author), Los Alamos Natl Lab, P-25, Los Alamos, NM 87545 USA.
EM kleinjan@lanl.gov
NR 20
TC 0
Z9 0
U1 1
U2 1
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1296-5
J9 AIP CONF PROC
PY 2015
VL 1654
AR 060006
DI 10.1063/1.4915989
PG 4
WC Physics, Applied; Physics, Particles & Fields
SC Physics
GA BD6RN
UT WOS:000362526900032
ER
PT J
AU Bajo, K
Olinger, CT
Jurewicz, AJG
Burnett, DS
Sakaguchi, I
Suzuki, T
Itose, S
Ishihara, M
Uchino, K
Wieler, R
Yurimoto, H
AF Bajo, Ken-ichi
Olinger, Chad T.
Jurewicz, Amy J. G.
Burnett, Donald S.
Sakaguchi, Isao
Suzuki, Taku
Itose, Satoru
Ishihara, Morio
Uchino, Kiichiro
Wieler, Rainer
Yurimoto, Hisayoshi
TI Depth profiling analysis of solar wind helium collected in diamond-like
carbon film from Genesis
SO GEOCHEMICAL JOURNAL
LA English
DT Article
DE solar wind; depth profile; helium; NASA Genesis mission; post-ionization
ID ION MASS-SPECTROMETRY; MISSION
AB The distribution of solar-wind ions in Genesis mission collectors, as determined by depth profiling analysis, constrains the physics of ion-solid interactions involving the solar wind. Thus, they provide an experimental basis for revealing ancient solar activities represented by solar-wind implants in natural samples. We measured the first depth profile of He-4 in a Genesis collector; the shallow implantation (peaking at <20 nm) required us to use sputtered neutral mass spectrometry with post-photoionization by a strong field. The solar wind He fluence calculated using depth profiling is similar to 8.5 x 10(14) cm(-2). The shape of the solar wind He-4 depth profile is consistent with TRIM simulations using the observed He-4 velocity distribution during the Genesis mission. It is therefore likely that all solar-wind elements heavier than H are completely intact in this Genesis collector and, consequently, the solar particle energy distributions for each element can be calculated from their depth profiles. Ancient solar activities and space weathering of solar system objects could be quantitatively reproduced by solar particle implantation profiles.
C1 [Bajo, Ken-ichi; Yurimoto, Hisayoshi] Hokkaido Univ, Dept Nat Hist Sci, IIL, Sapporo, Hokkaido 0010021, Japan.
[Olinger, Chad T.] Los Alamos Natl Lab, Appl Modern Phys Grp, Los Alamos, NM 87545 USA.
[Jurewicz, Amy J. G.] Arizona State Univ, CMS SESE, Tempe, AZ 85287 USA.
[Burnett, Donald S.] CALTECH, Div Geol & Planetary Sci, Pasadena, CA 91125 USA.
[Sakaguchi, Isao; Suzuki, Taku] Natl Inst Mat Sci, Tsukuba, Ibaraki 3050044, Japan.
[Itose, Satoru] JEOL Ltd, Akishima, Tokyo 1968558, Japan.
[Ishihara, Morio] Osaka Univ, Dept Phys, Toyonaka, Osaka 5600043, Japan.
[Uchino, Kiichiro] Kyushu Univ, Grad Sch Engn Sci, Kasuga, Fukuoka 8168580, Japan.
[Wieler, Rainer] ETH, Inst Isotope Geol & Mineral Resources, CH-8092 Zurich, Switzerland.
RP Yurimoto, H (reprint author), Hokkaido Univ, Dept Nat Hist Sci, IIL, Sapporo, Hokkaido 0010021, Japan.
EM yuri@ep.sci.hokudai.ac.jp
RI U-ID, Kyushu/C-5291-2016
FU Monka-sho grants
FX We thank Hajime Hiyagon and an anonymous reviewer for their constructive
reviews and suggestions and Yuji Sano for his kind editorial advice.
This study is supported in part by Monka-sho grants. This is a
contribution to Los Alamos publication LA-UR-15-21508.
NR 16
TC 3
Z9 3
U1 5
U2 6
PU GEOCHEMICAL SOC JAPAN
PI TOKYO
PA 358-5 YAMABUKI-CHO, SHINJUKU-KU, TOKYO, 162-0801, JAPAN
SN 0016-7002
EI 1880-5973
J9 GEOCHEM J
JI Geochem. J.
PY 2015
VL 49
IS 5
BP 559
EP 566
DI 10.2343/geochemj.2.0385
PG 8
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA CT5OZ
UT WOS:000362861000010
ER
PT J
AU Witter, R
Mollhoff, M
Koch, FT
Sternberg, U
AF Witter, Raiker
Moellhoff, Margit
Koch, Frank-Thomas
Sternberg, Ulrich
TI Fast Atomic Charge Calculation for Implementation into a Polarizable
Force Field and Application to an Ion Channel Protein
SO JOURNAL OF CHEMISTRY
LA English
DT Article
ID INFLUENZA-A VIRUS; M2 PROTON CHANNEL; SOLID-STATE NMR;
MOLECULAR-DYNAMICS; TRANSMEMBRANE PEPTIDE; CHEMICAL-SHIFT;
LIPID-BILAYERS; H+ CHANNEL; BIOMOLECULAR SIMULATION; STRUCTURE
REFINEMENT
AB Polarization of atoms plays a substantial role in molecular interactions. Class I and II force fields mostly calculate with fixed atomic charges which can cause inadequate descriptions for highly charged molecules, for example, ion channels or metalloproteins. Changes in charge distributions can be included into molecular mechanics calculations by various methods. Here, we present a very fast computational quantum mechanical method, the Bond Polarization Theory (BPT). Atomic charges are obtained via a charge calculation method that depend on the 3D structure of the system in a similar way as atomic charges of ab initio calculations. Different methods of population analysis and charge calculation methods and their dependence on the basis set were investigated. A refined parameterization yielded excellent correlation of R = 0.9967. The method was implemented in the force field COSMOS-NMR and applied to the histidine-tryptophan-complex of the transmembrane domain of the chi(2) protein channel of influenza A virus. Our calculations show thatmoderate changes of side chain torsion angle chi(1) and small variations of.. 2 of Trp-41 are necessary to switch from the inactivated into the activated state; and a rough two-side jump model of His-37 is supported for proton gating in accordance with a flipping mechanism.
C1 [Witter, Raiker; Sternberg, Ulrich] Tallinn Univ Technol, Technomedicum, EE-19086 Tallinn, Estonia.
[Witter, Raiker] Karlsruhe Inst Technol, Inst Nanotechnol, D-76021 Karlsruhe, Germany.
[Moellhoff, Margit] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Koch, Frank-Thomas] Max Planck Inst Biogeochem, D-07745 Jena, Germany.
RP Witter, R (reprint author), Tallinn Univ Technol, Technomedicum, Ehitajate Tee 5, EE-19086 Tallinn, Estonia.
EM raiker.witter@ttu.ee
RI Witter, Raiker/M-2940-2015
OI Witter, Raiker/0000-0002-7085-2490
FU European Social Fund, Estonian Science Foundation (ESF), Tallinn
University of Technology [MTT68]; Karlsruhe Institute of Technology
(KIT); German Science Foundation (DFG); [MO 923/2-1]
FX The authors gratefully appreciate European Social Fund, Estonian Science
Foundation (ESF), Tallinn University of Technology, for funding project
MTT68. They highly value the financial and infrastructural support from
Karlsruhe Institute of Technology (KIT). Also, parts of this work were
funded by project MO 923/2-1; the authors thank the German Science
Foundation (DFG) for their financial support.
NR 88
TC 0
Z9 0
U1 0
U2 2
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 2090-9063
EI 2090-9071
J9 J CHEM-NY
JI J. Chem.
PY 2015
AR 908204
DI 10.1155/2015/908204
PG 14
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT4KY
UT WOS:000362776400001
ER
PT J
AU Zhang, T
Ju, LL
Leng, W
Price, S
Gunzburger, M
AF Zhang, Tong
Ju, Lili
Leng, Wei
Price, Stephen
Gunzburger, Max
TI Thermomechanically coupled modelling for land-terminating glaciers: a
comparison of two-dimensional, first-order and three-dimensional,
full-Stokes approaches
SO JOURNAL OF GLACIOLOGY
LA English
DT Article
DE glacier flow; ice dynamics
ID ICE-SHEET MODEL; HIGHER-ORDER; STRESS GRADIENTS; SUBGLACIAL LAKES; FRONT
VARIATIONS; CRATER GLACIER; FLOW MODEL; DYNAMICS; FUTURE; APPROXIMATION
AB For many regions, glacier inaccessibility results in sparse geometric datasets for use as model initial conditions (e.g. along the central flowline only). In these cases, two-dimensional (2-D) flowline models are often used to study glacier dynamics. Here we systematically investigate the applicability of a 2-D, first-order Stokes approximation flowline model (FLM), modified by shape factors, for the simulation of land-terminating glaciers by comparing it with a 3-D, 'full'-Stokes ice-flow model (FSM). Based on steady-state and transient, thermomechanically uncoupled and coupled computational experiments, we explore the sensitivities of the FLM and FSM to ice geometry, temperature and forward model integration time. We find that, compared to the FSM, the FLM generally produces slower horizontal velocities, due to simplifications inherent to the FLM and to the underestimation of the shape factor. For polythermal glaciers, those with temperate ice zones, or when basal sliding is important, we find significant differences between simulation results when using the FLM versus the FSM. Over time, initially small differences between the FLM and FSM become much larger, particularly near cold/temperate ice transition surfaces. Long time integrations further increase small initial differences between the two models. We conclude that the FLM should be applied with caution when modelling glacier changes under a warming climate or over long periods of time.
C1 [Zhang, Tong; Ju, Lili] Univ S Carolina, Dept Math, Columbia, SC 29208 USA.
[Zhang, Tong; Ju, Lili] Univ S Carolina, Interdisciplinary Math Inst, Columbia, SC 29208 USA.
[Leng, Wei] Chinese Acad Sci, State Key Lab Sci & Engn Comp, Beijing, Peoples R China.
[Price, Stephen] Los Alamos Natl Lab, Fluid Dynam & Solid Mech Grp, Los Alamos, NM USA.
[Gunzburger, Max] Florida State Univ, Dept Comp Sci, Tallahassee, FL 32306 USA.
RP Ju, LL (reprint author), Univ S Carolina, Dept Math, Columbia, SC 29208 USA.
EM ju@math.sc.edu
RI Price, Stephen /E-1568-2013
OI Price, Stephen /0000-0001-6878-2553
FU US Department of Energy, Office of Science, Advanced Scientific
Computing Research and Biological and Environmental Research programs
through the Scientific Discovery through Advanced Computing (SciDAC)
project PISCEES; US National Science Foundation [DMS-1215659]; National
863 Project of China [2012AA01A309]; National Center for Mathematics and
Interdisciplinary Sciences of the Chinese Academy of Sciences
FX This work is partially supported by the US Department of Energy, Office
of Science, Advanced Scientific Computing Research and Biological and
Environmental Research programs through the Scientific Discovery through
Advanced Computing (SciDAC) project PISCEES, and by the US National
Science Foundation under grant No. DMS-1215659, the National 863 Project
of China under grant No. 2012AA01A309 and the National Center for
Mathematics and Interdisciplinary Sciences of the Chinese Academy of
Sciences. We owe thanks two anonymous reviewers for their reviews of an
earlier version of this paper. Weili Wang was our scientific editor.
NR 45
TC 1
Z9 1
U1 1
U2 2
PU CAMBRIDGE UNIV PRESS
PI CAMBRIDGE
PA EDINBURGH BLDG, SHAFTESBURY RD, CB2 8RU CAMBRIDGE, ENGLAND
SN 0022-1430
EI 1727-5652
J9 J GLACIOL
JI J. Glaciol.
PY 2015
VL 61
IS 228
BP 702
EP 712
DI 10.3189/2015J0G14J220
PG 11
WC Geography, Physical; Geosciences, Multidisciplinary
SC Physical Geography; Geology
GA CT7NQ
UT WOS:000363002200008
ER
PT J
AU Bailey, DH
Borwein, JM
AF Bailey, D. H.
Borwein, J. M.
TI COMPUTATION AND STRUCTURE OF CHARACTER POLYLOGARITHMS WITH APPLICATIONS
TO CHARACTER MORDELL-TORNHEIM-WITTEN SUMS
SO MATHEMATICS OF COMPUTATION
LA English
DT Article
ID RIEMANN ZETA-FUNCTION; DOUBLE SERIES; ALTERNATING ANALOGS; DERIVATIVES;
FORMULAS
AB This paper extends tools developed to study character polylogarithms. These objects are used to compute Mordell-Tornheim-Witten character sums and to explore their connections with multiple-zeta values (MZVs) and with their character analogues.
C1 [Bailey, D. H.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Bailey, D. H.] Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA.
[Borwein, J. M.] Univ Newcastle, CARMA, Newcastle, NSW 2303, Australia.
RP Bailey, DH (reprint author), Univ Calif Davis, Dept Comp Sci, Davis, CA 95616 USA.
EM david@davidhbailey.com; jon.borwein@gmail.com
NR 41
TC 0
Z9 0
U1 0
U2 0
PU AMER MATHEMATICAL SOC
PI PROVIDENCE
PA 201 CHARLES ST, PROVIDENCE, RI 02940-2213 USA
SN 0025-5718
EI 1088-6842
J9 MATH COMPUT
JI Math. Comput.
PD JAN
PY 2015
VL 85
IS 297
BP 295
EP 324
DI 10.1090/mcom/2974
PG 30
WC Mathematics, Applied
SC Mathematics
GA CT5KI
UT WOS:000362848100011
ER
PT J
AU Song, L
Zhao, XY
Cao, LX
Moon, JW
Gu, BH
Wang, W
AF Song, Liang
Zhao, Xueyuan
Cao, Lixin
Moon, Ji-Won
Gu, Baohua
Wang, Wei
TI Synthesis of rare earth doped TiO2 nanorods as photocatalysts for lignin
degradation
SO NANOSCALE
LA English
DT Article
ID VISIBLE-LIGHT IRRADIATION; TITANIUM-DIOXIDE; RAMAN-SCATTERING;
WASTE-WATER; THIN-FILMS; NANOTUBES; UV; WOOD; PHOTODEGRADATION;
DEPOLYMERIZATION
AB A two-step process is developed to synthesize rare earth doped titania nanorods (RE-TiO2 NRs) as photocatalysts for efficient degradation of lignin under simulated sunlight irradiation. In this approach, protonated titanate nanotubes with layered structures were first prepared by a hydrothermal approach, and rare earth metal ions were subsequently bound to the negatively charged surface of the synthesized titanate via electrostatic incorporation. The as-synthesized RE-TiO2 NRs after calcination generally showed much higher photocatalytic efficiencies than those of undoped TiO2 NRs or the commercial P25 TiO2 photocatalyst. Using methyl orange (MO) as a probing molecule, we demonstrate that Eu-TiO2 NRs are among the best for degrading MO, with an observed rate constant of 4.2 x 10(-3) s(-1). The La3+, Sm3+, Eu3+ and Er3+ doped TiO2 NRs also showed higher photocatalytic efficiencies in degrading MO than the commercial P25 TiO2. We further demonstrate that lignin can be photodegraded effectively and rapidly at room temperature under simulated sunlight through two reaction routes, which could be important in controlling ways of lignin depolymerization or the formation of reaction products.
C1 [Song, Liang; Zhao, Xueyuan] Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biofuel, Qingdao 266101, Shandong, Peoples R China.
[Song, Liang; Moon, Ji-Won; Gu, Baohua; Wang, Wei] Oak Ridge Natl Lab, Environm Sci Div, Oak Ridge, TN 37831 USA.
[Song, Liang; Moon, Ji-Won; Gu, Baohua; Wang, Wei] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
[Cao, Lixin; Wang, Wei] Ocean Univ China, Inst Mat Sci & Engn, Qingdao 266100, Shandong, Peoples R China.
RP Song, L (reprint author), Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biofuel, Qingdao 266101, Shandong, Peoples R China.
EM songliang@qibebt.ac.cn; wangw@ouc.edu.cn
RI Wang, Wei/B-5924-2012; Gu, Baohua/B-9511-2012; Moon, Ji-Won/A-9186-2011
OI Gu, Baohua/0000-0002-7299-2956; Moon, Ji-Won/0000-0001-7776-6889
FU National Natural Science Foundation of China (NSFC) [21306214];
Laboratory Directed Research and Development (LDRD) program at Oak Ridge
National Laboratory (ORNL), U.S. Department of Energy (DOE); US DOE
[DE-AC05-00OR22725]
FX This work was supported in part by the National Natural Science
Foundation of China (NSFC Grant No. 21306214) and by the Laboratory
Directed Research and Development (LDRD) program at Oak Ridge National
Laboratory (ORNL), U.S. Department of Energy (DOE). ORNL is managed by
UT-Battelle LLC for US DOE under contract DE-AC05-00OR22725. We thank
Drs Wang Zheng, Yuan Li, Tommy J. Phelps, and Zhenyu Zhang for valuable
discussion of the research.
NR 66
TC 9
Z9 10
U1 16
U2 72
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 2015
VL 7
IS 40
BP 16695
EP 16703
DI 10.1039/c5nr03537f
PG 9
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CT2VH
UT WOS:000362662100020
PM 26400095
ER
PT J
AU Pei, YC
Maligal-Ganesh, RV
Xiao, CX
Goh, TW
Brashler, K
Gustafson, JA
Huang, WY
AF Pei, Yuchen
Maligal-Ganesh, Raghu V.
Xiao, Chaoxian
Goh, Tian-Wei
Brashler, Kyle
Gustafson, Jeffrey A.
Huang, Wenyu
TI An inorganic capping strategy for the seeded growth of versatile
bimetallic nanostructures
SO NANOSCALE
LA English
DT Article
ID CORE-SHELL NANOPARTICLES; GOLD NANOPARTICLES; PT-PD; PLATINUM
NANOPARTICLES; CATALYTIC-PROPERTIES; ATOMIC-RESOLUTION; OXYGEN
REDUCTION; SILICA SHELL; OXIDATION; HYDROGENATION
AB Metal nanostructures have attracted great attention in various fields due to their tunable properties through precisely tailored sizes, compositions and structures. Using mesoporous silica (mSiO(2)) as the inorganic capping agent and encapsulated Pt nanoparticles as the seeds, we developed a robust seeded growth method to prepare uniform bimetallic nanoparticles encapsulated in mesoporous silica shells (PtM@mSiO(2), M = Pd, Rh, Ni and Cu). Unexpectedly, we found that the inorganic silica shell is able to accommodate an eight-fold volume increase in the metallic core by reducing its thickness. The bimetallic nanoparticles encapsulated in mesoporous silica shells showed enhanced catalytic properties and thermal stabilities compared with those prepared with organic capping agents. This inorganic capping strategy could find a broad application in the synthesis of versatile bimetallic nanostructures with exceptional structural control and enhanced catalytic properties.
C1 [Pei, Yuchen; Maligal-Ganesh, Raghu V.; Xiao, Chaoxian; Goh, Tian-Wei; Brashler, Kyle; Gustafson, Jeffrey A.; Huang, Wenyu] Iowa State Univ, Dept Chem, Ames Lab, US Dept Energy, Ames, IA 50011 USA.
RP Huang, WY (reprint author), Iowa State Univ, Dept Chem, Ames Lab, US Dept Energy, Ames, IA 50011 USA.
EM whuang@iastate.edu
RI Goh, Tian Wei/G-3463-2016; Huang, Wenyu/L-3784-2014
OI Goh, Tian Wei/0000-0002-4141-3392; Huang, Wenyu/0000-0003-2327-7259
FU Ames Laboratory; Iowa State University; U.S. Department of Energy
[DE-AC02-07CH11358]; American Chemical Society
FX This work was supported by the startup funds from Ames Laboratory
(Royalty Account) and Iowa State University. The Ames Laboratory is
operated for the U.S. Department of Energy by Iowa State University
under Contract No. DE-AC02-07CH11358. Acknowledgment is also made to the
Donors of the American Chemical Society Petroleum Research Fund, for
partial support of this research. We would also like to thank Gordon J.
Miller for the use of the X-ray diffractometer.
NR 58
TC 1
Z9 1
U1 4
U2 23
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 2015
VL 7
IS 40
BP 16721
EP 16728
DI 10.1039/c5nr04614a
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CT2VH
UT WOS:000362662100023
PM 26399612
ER
PT J
AU Small, LJ
Wheeler, DR
Spoerke, ED
AF Small, Leo J.
Wheeler, David R.
Spoerke, Erik D.
TI Nanoporous membranes with electrochemically switchable, chemically
stabilized ionic selectivity
SO NANOSCALE
LA English
DT Article
ID CURRENT RECTIFICATION; CONICAL NANOPORES; DIAZONIUM SALTS;
STEREOPOPULATION CONTROL; TRANSPORT-PROPERTIES; ALUMINA MEMBRANES; GLASS
NANOPORES; STAINLESS-STEEL; ORGANIC LAYERS; SURFACES
AB Nanopore size, shape, and surface charge all play important roles in regulating ionic transport through nanoporous membranes. The ability to control these parameters in situ provides a means to create ion transport systems tunable in real time. Here, we present a new strategy to address this challenge, utilizing three unique electrochemically switchable chemistries to manipulate the terminal functional group and control the resulting surface charge throughout ensembles of gold plated nanopores in ion-tracked polycarbonate membranes 3 cm(2) in area. We demonstrate the diazonium mediated surface functionalization with (1) nitrophenyl chemistry, (2) quinone chemistry, and (3) previously unreported trimethyl lock chemistry. Unlike other works, these chemistries are chemically stabilized, eliminating the need for a continuously applied gate voltage to maintain a given state and retain ionic selectivity. The effect of surface functionalization and nanopore geometry on selective ion transport through these functionalized membranes is characterized in aqueous solutions of sodium chloride at pH = 5.7. The nitrophenyl surface allows for ionic selectivity to be irreversibly switched in situ from cation-selective to anion-selective upon reduction to an aminophenyl surface. The quinone-terminated surface enables reversible changes between no ionic selectivity and a slight cationic selectivity. Alternatively, the trimethyl lock allows ionic selectivity to be reversibly switched by up to a factor of 8, approaching ideal selectivity, as a carboxylic acid group is electrochemically revealed or hidden. By varying the pore shape from cylindrical to conical, it is demonstrated that a controllable directionality can be imparted to the ionic selectivity. Combining control of nanopore geometry with stable, switchable chemistries facilitates superior control of molecular transport across the membrane, enabling tunable ion transport systems.
C1 [Small, Leo J.; Wheeler, David R.; Spoerke, Erik D.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Small, LJ (reprint author), Sandia Natl Labs, POB 5800,MS 1411, Albuquerque, NM 87185 USA.
EM ljsmall@sandia.gov
OI Small, Leo/0000-0003-0404-6287
FU Laboratory Directed Research and Development (LDRD) program at Sandia
National Laboratories; U.S. Department of Energy's National Nuclear
Security Administration [DE-AC04-94AL85000]
FX The authors thank Bonnie Mckenzie for help acquiring SEM micrographs,
Lisa Lowery for performing FIB cross sections, Dr Michael Brumbach for
recording XPS spectra, and Dr Michael Hibbs for purifying 1. This work
was supported by the Laboratory Directed Research and Development (LDRD)
program at Sandia National Laboratories. Sandia National Laboratories is
a multi-program laboratory, managed and operated by Sandia Corporation,
a wholly owned subsidiary of Lockheed Martin Corporation, for the U.S.
Department of Energy's National Nuclear Security Administration under
contract DE-AC04-94AL85000.
NR 60
TC 3
Z9 3
U1 6
U2 32
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 2015
VL 7
IS 40
BP 16909
EP 16920
DI 10.1039/c5nr02939b
PG 12
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CT2VH
UT WOS:000362662100045
PM 26411335
ER
PT J
AU Jornet-Somoza, J
Alberdi-Rodriguez, J
Milne, BF
Andrade, X
Marques, MAL
Nogueira, F
Oliveira, MJT
Stewart, JJP
Rubio, A
AF Jornet-Somoza, Joaquim
Alberdi-Rodriguez, Joseba
Milne, Bruce F.
Andrade, Xavier
Marques, Miguel A. L.
Nogueira, Fernando
Oliveira, Micael J. T.
Stewart, James J. P.
Rubio, Angel
TI Insights into colour-tuning of chlorophyll optical response in green
plants
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID DENSITY-FUNCTIONAL THEORY; LIGHT-HARVESTING COMPLEX; EXCITATION-ENERGY
TRANSFER; PHOTOSYNTHESIS; LUTEIN; CAROTENOIDS; COHERENCE; MEMBRANES;
DYNAMICS; OCTOPUS
AB First-principles calculations within the framework of real-space time-dependent density functional theory have been performed for the complete chlorophyll (Chl) network of the light-harvesting complex from green plants, LHC-II. A local-dipole analysis method developed for this work has made possible the studies of the optical response of individual Chl molecules subjected to the influence of the remainder of the chromophore network. The spectra calculated using our real-space TDDFT method agree with previous suggestions that weak interaction with the protein microenvironment should produce only minor changes in the absorption spectrum of Chl chromophores in LHC-II. In addition, relative shifting of Chl absorption energies leads the stromal and lumenal sides of LHC-II to absorb in slightly different parts of the visible spectrum providing greater coverage of the available light frequencies. The site-specific alterations in Chl excitation energies support the existence of intrinsic energy transfer pathways within the LHC-II complex.
C1 [Jornet-Somoza, Joaquim] Univ Barcelona, E-08028 Barcelona, Spain.
[Alberdi-Rodriguez, Joseba; Milne, Bruce F.; Rubio, Angel] Univ Basque Country, Nanobio Spect Grp, CFM CSIC UPV, EHU MPC, E-20018 Donostia San Sebastian, Spain.
[Alberdi-Rodriguez, Joseba; Milne, Bruce F.; Rubio, Angel] Univ Basque Country, ETSF Sci Dev Ctr, Dept Mat Phys, CFM CSIC UPV,EHU MPC, E-20018 Donostia San Sebastian, Spain.
[Alberdi-Rodriguez, Joseba; Milne, Bruce F.; Rubio, Angel] DIPC, E-20018 Donostia San Sebastian, Spain.
[Alberdi-Rodriguez, Joseba] Univ Basque Country UPV EHU, Dept Comp Architecture & Technol, E-20018 Donostia San Sebastian, Spain.
[Milne, Bruce F.; Nogueira, Fernando] Univ Coimbra, Dept Phys, CFisUC, P-3004516 Coimbra, Portugal.
[Andrade, Xavier] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
[Marques, Miguel A. L.] Univ Halle Wittenberg, Inst Phys, D-06099 Halle, Germany.
[Marques, Miguel A. L.] Univ Lyon 1, CNRS, UMR5306, Inst Lumiere Matiere, F-69622 Villeurbanne, France.
[Oliveira, Micael J. T.] Univ Liege, Dept Phys, B-4000 Liege, Belgium.
[Stewart, James J. P.] Stewart Computat Chem, Colorado Springs, CO 80921 USA.
[Rubio, Angel] Max Planck Inst Struct & Dynam Matter, D-22761 Hamburg, Germany.
[Rubio, Angel] Ctr Free Electron Laser Sci, D-22761 Hamburg, Germany.
RP Jornet-Somoza, J (reprint author), Univ Barcelona, Marti & Franques 1, E-08028 Barcelona, Spain.
EM j.jornet.somoza@gmail.com; angel.rubio@ehu.es
RI Oliveira, Micael/C-6186-2008; Rubio, Angel/A-5507-2008; Jornet-Somoza,
Joaquim/G-8503-2013; Nogueira, Fernando/C-2777-2009; DONOSTIA
INTERNATIONAL PHYSICS CTR., DIPC/C-3171-2014; CSIC-UPV/EHU,
CFM/F-4867-2012; Milne, Bruce/A-1806-2010;
OI Oliveira, Micael/0000-0003-1364-0907; Rubio, Angel/0000-0003-2060-3151;
Jornet-Somoza, Joaquim/0000-0002-6721-1393; Nogueira,
Fernando/0000-0003-3125-3660; Milne, Bruce/0000-0002-5522-4808;
Alberdi-Rodriguez, Joseba/0000-0002-9078-8553
FU European Research Council Advanced Grant DYNamo [ERC-2010-AdG-267374];
European Commission Project CRONOS [280879-2, CRONOS CP-7P7]; Spanish
Grant [FIS2013-46159-C3-1P]; Grupos Consolidados UPV/EHU del Gobierno
Vasco [IT578-13, IT395-10]; UPV/EHU [UFI11/45]; COST Actions [CM1204,
MP1306]; MareNostrum III at BSC-CNS, Barcelona, Spain [2013081486];
Comissionat per a Universitats i Recerca del Departament dInnovacio;
Universitats i Empresa; de la Generalitat de Catalunya; European Union
for the Beatriu de Pinos [2010 BP-A2-00024]; UPV/EHU; National Institute
Of General Medical Sciences of the National Institutes of Health
[1R44GM108085-01A1]; Portuguese Foundation for Science and Technology
[CONT_DOUT/11/UC/405/10150/18/2008]; Donostia International Physics
centre; Centro de Fisica de Materiales, UPV/EHU
FX The authors acknowledge financial support from the European Research
Council Advanced Grant DYNamo (ERC-2010-AdG-267374), European Commission
Project CRONOS (grant number 280879-2, CRONOS CP-7P7), Spanish Grant
(FIS2013-46159-C3-1P), Grupos Consolidados UPV/EHU del Gobierno Vasco
(IT578-13 and IT395-10), UPV/EHU (grant UFI11/45), COST Actions CM1204
(XLIC) and MP1306 (EUSpec). We also thank PRACE and RES for awarding
access to MareNostrum III at BSC-CNS, Barcelona, Spain (2013081486). We
acknowledge RZG for the computing time in Hydra. JJS gratefully
acknowledges the Comissionat per a Universitats i Recerca del
Departament dInnovacio, Universitats i Empresa, de la Generalitat de
Catalunya for financial support, and the Marie Curie Cofund Action (FP7)
of the European Union for the Beatriu de Pinos (2010 BP-A2-00024)
postdoctoral fellowship. JAR acknowledges the fellowship of the UPV/EHU.
JJPS acknowledges financial support from the National Institute Of
General Medical Sciences of the National Institutes of Health (Award
Number 1R44GM108085-01A1). BFM acknowledges financial support from the
Portuguese Foundation for Science and Technology
(CONT_DOUT/11/UC/405/10150/18/2008), the Donostia International Physics
centre and the Centro de Fisica de Materiales, UPV/EHU, for financial
support. BFM also thanks the Laboratory for Advanced Computing of the
University of Coimbra, Portugal the provision of computer resources,
technical support and assistance.
NR 54
TC 9
Z9 9
U1 2
U2 22
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 2015
VL 17
IS 40
BP 26599
EP 26606
DI 10.1039/c5cp03392f
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CT3AX
UT WOS:000362679300014
PM 26250099
ER
PT J
AU Graciani, J
Yang, F
Evans, J
Vidal, AB
Stacchiola, D
Rodriguez, JA
Sanz, JF
AF Graciani, J.
Yang, F.
Evans, J.
Vidal, A. B.
Stacchiola, D.
Rodriguez, J. A.
Sanz, J. F.
TI When ruthenia met titania: achieving extraordinary catalytic activity at
low temperature by nanostructuring of oxides
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID NANOMETER LEVEL; OXIDATION; SURFACES; NANOPARTICLES; PLATINUM; ENERGY;
PRESSURES; METHANOL; COPPER; STATE
AB Nanostructured RuOx/TiO2(110) catalysts have a remarkable catalytic activity for CO oxidation at temperatures in the range of 350-375 K. On the other hand, the RuO2(110) surface has no activity. The state-of-the-art DFT calculations indicate that the main reasons for such an impressive improvement in the catalytic activity are: (i) a decrease of the diffusion barrier of adsorbed O atoms by around 40%, from 1.07 eV in RuO2(110) to 0.66 eV in RuOx/TiO2(110), which explains the shift of the activity to lower temperatures and (ii) a lowering of the barrier by 20% for the association of adsorbed CO and O species to give CO2 (the main barrier for the CO oxidation reaction) passing from around 0.7 eV in RuO2(110) to 0.55 eV in RuOx/TiO2(110). We show that the catalytic properties of ruthenia are strongly modified when supported as nanostructures on titania, attaining higher activity at temperatures 100 K lower than that needed for pure ruthenia. As in other systems consisting of ceria nanostructures supported on titania, nanostructured ruthenia shows strongly modified properties compared to the pure oxide, consolidating the fact that the nanostructuring of oxides is a main way to attain higher catalytic activity at lower temperatures.
C1 [Graciani, J.; Sanz, J. F.] Univ Seville, Dept Quim Fis, E-41012 Seville, Spain.
[Yang, F.; Vidal, A. B.; Stacchiola, D.; Rodriguez, J. A.] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
[Evans, J.] Cent Univ Venezuela, Fac Ciencias, Caracas 1020A, Venezuela.
[Vidal, A. B.] IVIC, Ctr Quim, Caracas 1020A, Venezuela.
RP Graciani, J (reprint author), Univ Seville, Dept Quim Fis, E-41012 Seville, Spain.
EM graciani@us.es
RI COST, CM1104/I-8057-2015; YANG, FAN/J-2706-2012; Stacchiola,
Dario/B-1918-2009
OI YANG, FAN/0000-0002-1406-9717; Stacchiola, Dario/0000-0001-5494-3205
FU Ministerio de Economia y Competitividad, Spain [MAT2012-31526]; EU COST
[CM1104]; EU FEDER; Division of Chemical Sciences, Geosciences, and
Biosciences, Office of Basic Energy Sciences of the U.S. Department of
Energy [DE-AC02-98CH10886]; INTEVEP; IDB
FX This work was funded by the Ministerio de Economia y Competitividad,
Spain (grant MAT2012-31526), EU COST CM1104, and EU FEDER. Computational
resources were provided by the Barcelona Supercomputing Center/Centro
Nacional de Supercomputacion (Spain). The research carried out at the
Brookhaven National Laboratory was supported by the Division of Chemical
Sciences, Geosciences, and Biosciences, Office of Basic Energy Sciences
of the U.S. Department of Energy under contract DE-AC02-98CH10886. J.E.
thanks INTEVEP and IDB for research grants that made possible part of
this work at the Universidad Central de Venezuela.
NR 26
TC 0
Z9 0
U1 2
U2 16
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 2015
VL 17
IS 40
BP 26813
EP 26818
DI 10.1039/c5cp04638f
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CT3AX
UT WOS:000362679300038
PM 26394648
ER
PT J
AU Weinhardt, L
Ertan, E
Iannuzzi, M
Weigand, M
Fuchs, O
Bar, M
Blum, M
Denlinger, JD
Yang, W
Umbach, E
Odelius, M
Heske, C
AF Weinhardt, L.
Ertan, E.
Iannuzzi, M.
Weigand, M.
Fuchs, O.
Baer, M.
Blum, M.
Denlinger, J. D.
Yang, W.
Umbach, E.
Odelius, M.
Heske, C.
TI Probing hydrogen bonding orbitals: resonant inelastic soft X-ray
scattering of aqueous NH3
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID LIQUID WATER; BASIS-SETS; EMISSION-SPECTROSCOPY; ELECTRONIC-STRUCTURE;
PERTURBATION-THEORY; ABSORPTION; SPECTRA; ATOMS; NETWORK; MOLECULES
AB To probe the influence of hydrogen bonding on the electronic structure of ammonia, gas phase and aqueous NH3 have been investigated using soft X-ray absorption (XAS), resonant inelastic soft X-ray scattering (RIXS), and electronic structure calculations including dynamical effects. Strong spectral differences in the XAS scans as well as in the RIXS spectra between gas phase and aqueous NH3 are attributed to orbital mixing with the water orbitals, dipole-dipole interactions, differences in vibronic coupling, and nuclear dynamics on the time-scale of the RIXS process. All of these effects are consequences of hydrogen bonding and the impact of the associated orbitals, demonstrating the power of XAS and RIXS as unique tools to study hydrogen bonding in liquids.
C1 [Weinhardt, L.; Umbach, E.; Heske, C.] Karlsruhe Inst Technol KIT, Inst Photon Sci & Synchrotron Radiat, D-76344 Eggenstein Leopoldshafen, Germany.
[Weinhardt, L.; Blum, M.; Heske, C.] Univ Nevada, Dept Chem & Biochem, Las Vegas, NV 89154 USA.
[Weinhardt, L.; Heske, C.] Karlsruhe Inst Technol, Inst Chem Technol & Polymer Chem, D-76128 Karlsruhe, Germany.
[Weinhardt, L.; Heske, C.] Karlsruhe Inst Technol, ANKA Synchrotron Radiat Facil, D-76344 Eggenstein Leopoldshafen, Germany.
[Ertan, E.; Odelius, M.] Stockholm Univ, AlbaNova Univ Ctr, Dept Phys, S-10691 Stockholm, Sweden.
[Iannuzzi, M.] Univ Zurich, Inst Chem, CH-8057 Zurich, Switzerland.
[Weigand, M.; Fuchs, O.; Umbach, E.] Univ Wurzburg, Expt Phys 7, D-97074 Wurzburg, Germany.
[Baer, M.] Helmholtz Zentrum Berlin Mat & Energie GmbH, Renewable Energy, D-14109 Berlin, Germany.
[Baer, M.] Brandenburg Tech Univ Cottbus Senftenberg, Inst Phys & Chem, D-03046 Cottbus, Germany.
[Blum, M.; Denlinger, J. D.; Yang, W.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Weinhardt, L (reprint author), Karlsruhe Inst Technol KIT, Inst Photon Sci & Synchrotron Radiat, Hermann V Helmholtz Pl 1, D-76344 Eggenstein Leopoldshafen, Germany.
EM lothar.weinhardt@kit.edu
RI Yang, Wanli/D-7183-2011
OI Yang, Wanli/0000-0003-0666-8063
FU German BMBF [05KS4WWA/6, 05KS4VHA/4]; Impuls- und Vernetzungsfonds of
the Helmholtz-Association [VH-NG-423]; Department of Energy, Basic
Energy Sciences [DE-AC02-05CH11231]; Swedish Research Council; Carl
Tryggers Foundation; Magnus Bergvall Foundation; Lars Hierta Foundation
FX This work was supported by the German BMBF (projects No. 05KS4WWA/6 and
05KS4VHA/4). M. Bar acknowledges financial support by the Impuls- und
Vernetzungsfonds of the Helmholtz-Association (VH-NG-423). The ALS is
supported by the Department of Energy, Basic Energy Sciences, Contract
No. DE-AC02-05CH11231. MO acknowledges support from the Swedish Research
Council, Carl Tryggers Foundation, Magnus Bergvall Foundation, and Lars
Hierta Foundation. The computations were performed on resources provided
by the Swedish National Infrastructure for Computing (SNIC) at the
Swedish National Supercomputer Center (NSC) and the High Performance
Computer Center North (HPC2N).
NR 60
TC 5
Z9 5
U1 5
U2 17
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 2015
VL 17
IS 40
BP 27145
EP 27153
DI 10.1039/c5cp04898b
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CT3AX
UT WOS:000362679300073
PM 26417728
ER
PT J
AU Hwang, YK
Kim, K
Bolander, JE
Lim, YM
AF Hwang, Young Kwang
Kim, Kunhwi
Bolander, John E.
Lim, Yun Mook
BE Kodur, VKR
Banthia, N
TI Evaluation of Rheological Models within Lattice-based Simulations of
Concrete under Dynamic Loading
SO RESPONSE OF STRUCTURES UNDER EXTREME LOADING
LA English
DT Proceedings Paper
CT 5th International Workshop on Performance, Protection, and Strengthening
of Structures under Extreme Loading (PROTECT)
CY JUN 28-30, 2015
CL Michigan State Univ, East Lansing, MI
SP Amer Soc Civil Engineers, Amer Concrete Inst, SFPE, Amer Inst Steel Construct, Struct Engn Inst, Underwriters Lab Inc, rilem, UBC
HO Michigan State Univ
DE Rheological model; Rate dependency; Direct tension test; Strain rate
ID HIGH-STRAIN RATES; VISCOPLASTIC DAMAGE MODEL; RC STRUCTURES; BEHAVIOR;
FRACTURE; TENSION; COMPRESSION; TESTS
AB Concrete is a highly rate dependent material. Its mechanical properties (e.g. strength, elasticity, ultimate strain) depend on the loading rate. For example, tensile strength increases with the loading rate. For intermediate loading rates the strength enhancement is related to the viscosity of free water within micro-/nano-pores in concrete, the so-called Stefan effect, whereas the strengthening effect at higher loading rates is dominated by micro-/meso-inertia of the material within the fracture process zone (FPZ). These rate dependent mechanisms should be included in the formulation for physically realistic modeling of concrete materials.
In this study rheological material models are used to represent rate effects, where viscous components (e.g. dashpots) are connected to local spring elements within Rigid-Body-Spring Networks. Three types of constitutive relationships are considered: 1) visco-elastic, 2) visco-plastic, and 3) visco-elasto-plastic damage models. Direct tensile tests are simulated and characteristics of the three different rheological models are compared through their stress-strain responses.
C1 [Hwang, Young Kwang; Lim, Yun Mook] Yonsei Univ, Dept Civil & Environm Engn, Seoul 120749, South Korea.
[Kim, Kunhwi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Bolander, John E.] Univ Calif Davis, Dept Civil & Environm Engn, Davis, CA 95616 USA.
RP Hwang, YK (reprint author), Yonsei Univ, Dept Civil & Environm Engn, 50 Yonsei Ro, Seoul 120749, South Korea.
NR 16
TC 1
Z9 1
U1 0
U2 0
PU DESTECH PUBLICATIONS, INC
PI LANCASTER
PA 439 DUKE STREET, LANCASTER, PA 17602-4967 USA
BN 978-1-60595-227-7
PY 2015
BP 36
EP 43
PG 8
WC Construction & Building Technology; Engineering, Civil; Engineering,
Mechanical
SC Construction & Building Technology; Engineering
GA BD7GT
UT WOS:000363059200005
ER
PT J
AU Smith, AM
Alsing, PM
Lott, GE
Fanto, ML
AF Smith, A. Matthew
Alsing, P. M.
Lott, G. E.
Fanto, M. L.
TI Translating non-trivial algorithms from the circuit model to the
measurement-based quantum computing model
SO JOURNAL OF MODERN OPTICS
LA English
DT Article
DE quantum optics; quantum computing; measurement based; single photon;
discrete cluster state; quantum algorithm
ID ENTANGLEMENT; COMPUTATION
AB We provide a set of prescriptions for implementing a circuit model algorithm as measurement-based quantum computing algorithm via a large discrete cluster state constructed sequentially, from qubits implemented as single photons. We describe a large optical discrete graph state capable of searching logical 4 and 8 element lists as an example. To do so we have developed several prescriptions based on analytic evaluation of the evolution of discrete cluster states and graph state equations. We describe the cluster state as a sequence of repeated entanglement and measurement steps using a small number of single photons for each step. These prescriptions can be generalized to implement any logical circuit model operation with appropriate single-photon measurements and feed forward error corrections. Such a cluster state is not guaranteed to be optimal (i.e. minimum number of photons, measurements, run time).
C1 [Smith, A. Matthew; Alsing, P. M.; Lott, G. E.; Fanto, M. L.] Air Force Res Lab, Informat Directorate, Rome, NY 13441 USA.
[Smith, A. Matthew] Oak Ridge Natl Lab, QIS Grp, Oak Ridge, TN USA.
RP Smith, AM (reprint author), Air Force Res Lab, Informat Directorate, Rome, NY 13441 USA.
EM smitham1@ornl.gov
NR 19
TC 0
Z9 0
U1 1
U2 1
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0950-0340
EI 1362-3044
J9 J MOD OPTIC
JI J. Mod. Opt.
PY 2015
VL 62
IS 20
SI SI
BP 1746
EP 1754
DI 10.1080/09500340.2015.1014437
PG 9
WC Optics
SC Optics
GA CT3CX
UT WOS:000362685400008
ER
PT S
AU Knudsen, P
Ganni, V
Dixon, K
Norton, R
Creel, J
AF Knudsen, P.
Ganni, V.
Dixon, K.
Norton, R.
Creel, J.
GP IOP
TI Performance Testing of Jefferson Lab 12 GeV Helium Screw Compressors
SO 9TH INTERNATIONAL CONFERENCE ON COMPRESSORS AND THEIR SYSTEMS
SE IOP Conference Series-Materials Science and Engineering
LA English
DT Proceedings Paper
CT 9th International Conference on Compressors and their Systems
CY SEP 05-09, 2015
CL London, ENGLAND
SP Institut Mech Engineers, Fluid Machinery Grp, Holroyd PTG, Howden, Kapp Niels
ID REFRIGERATION SYSTEMS; CYCLE
AB Oil injected screw compressors have essentially superseded all other types of compressors in modern helium refrigeration systems due to their large displacement capacity, reliability, minimal vibration, and capability of handling helium's high heat of compression. At the present state of compressor system designs for helium refrigeration systems, typically two-thirds of the lost input power is due to the compression system. It is important to understand the isothermal and volumetric efficiencies of these machines to help properly design the compression system to match the refrigeration process. It is also important to identify those primary compressor skid exergetic loss mechanisms which may be reduced, thereby offering the possibility of significantly reducing the input power to helium refrigeration processes which are extremely energy intensive. This paper summarizes the results collected during the commissioning of the new compressor system for Jefferson Lab's (JLab's) 12 GeV upgrade. The compressor skid packages were designed by JLab and built to print by industry. They incorporate a number of modifications not typical of helium screw compressor packages and most importantly allow a very wide range of operation so that JLab's patented Floating Pressure Process can be fully utilized. This paper also summarizes key features of the skid design that allow this process and facilitate the maintenance and reliability of these helium compressor systems.
C1 [Knudsen, P.; Ganni, V.; Dixon, K.; Norton, R.; Creel, J.] Thomas Jefferson Natl Accelerator Facil, Div Engn, Cryogen Grp, Newport News, VA 23606 USA.
RP Knudsen, P (reprint author), Thomas Jefferson Natl Accelerator Facil, Div Engn, Cryogen Grp, 12000 Jefferson Ave, Newport News, VA 23606 USA.
EM knudsen@jlab.org
NR 12
TC 0
Z9 0
U1 0
U2 0
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1757-8981
J9 IOP CONF SER-MAT SCI
PY 2015
VL 90
AR 012072
DI 10.1088/1757-899X/90/1/012072
PG 9
WC Materials Science, Multidisciplinary
SC Materials Science
GA BD6JP
UT WOS:000362287100070
ER
PT J
AU Brodsky, SJ
Kusina, A
Lyonnet, F
Schienbein, I
Spiesberger, H
Vogt, R
AF Brodsky, S. J.
Kusina, A.
Lyonnet, F.
Schienbein, I.
Spiesberger, H.
Vogt, R.
TI A Review of the Intrinsic Heavy Quark Content of the Nucleon
SO ADVANCES IN HIGH ENERGY PHYSICS
LA English
DT Review
ID FLAVOR-NUMBER SCHEME; PERTURBATION-THEORY; CHARM PRODUCTION; LHC BEAMS;
LAMBDA-C; HADROPRODUCTION; PHYSICS; PROTON; SYSTEMATICS; COLLISIONS
AB We present a review of the state of the art of our understanding of the intrinsic charm and bottom content of the nucleon. We discuss theoretical calculations, constraints from global analyses, and collider observables sensitive to the intrinsic heavy quark distributions. A particular emphasis is put on the potential of a high energy and high luminosity fixed target experiment using the LHC beams (AFTER@LHC) to search for intrinsic charm..
C1 [Brodsky, S. J.] Stanford Univ, SLAC Natl Accelerator Lab, Stanford, CA 94301 USA.
[Kusina, A.; Schienbein, I.] Univ Grenoble Alpes, CNRS, Lab Phys Subatom & Cosmol, IN2P3, F-38026 Grenoble, France.
[Lyonnet, F.] So Methodist Univ, Dallas, TX 75275 USA.
[Spiesberger, H.] Johannes Gutenberg Univ Mainz, Inst Phys, PRISMA Cluster Excellence, D-55099 Mainz, Germany.
[Spiesberger, H.] Univ Cape Town, Ctr Theoret & Math Phys, ZA-7700 Rondebosch, South Africa.
[Spiesberger, H.] Univ Cape Town, Dept Phys, ZA-7700 Rondebosch, South Africa.
[Vogt, R.] Lawrence Livermore Natl Lab, Nucl & Chem Sci Div, Livermore, CA 94551 USA.
[Vogt, R.] Univ Calif Davis, Dept Phys, Davis, CA 95616 USA.
RP Schienbein, I (reprint author), Univ Grenoble Alpes, CNRS, Lab Phys Subatom & Cosmol, IN2P3, 53 Ave Martyrs, F-38026 Grenoble, France.
EM schien@lpsc.in2p3.fr
FU Department of Energy [DE-AC02-76SF00515]; US Department of Energy by
Lawrence Livermore National Laboratory [DE-AC52-07NA27344]
FX The authors are grateful to T. Stavreva for providing Figure 7. The work
of S. J. Brodsky was supported by the Department of Energy Contract no.
DE-AC02-76SF00515. The work of R. Vogt was performed under the auspices
of the US Department of Energy by Lawrence Livermore National Laboratory
under Contract DE-AC52-07NA27344.
NR 60
TC 4
Z9 4
U1 0
U2 2
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA
SN 1687-7357
EI 1687-7365
J9 ADV HIGH ENERGY PHYS
JI Adv. High. Energy Phys.
PY 2015
AR 231547
DI 10.1155/2015/231547
PG 12
WC Physics, Particles & Fields
SC Physics
GA CT4DG
UT WOS:000362755700001
ER
PT J
AU Tawfik, AN
Magdy, N
AF Tawfik, Abdel Nasser
Magdy, Niseem
TI On SU(3) Effective Models and Chiral Phase Transition
SO ADVANCES IN HIGH ENERGY PHYSICS
LA English
DT Article
ID HEAVY-ION COLLISIONS; CHEMICAL FREEZE-OUT; EQUATION-OF-STATE;
TEMPERATURE CONFINEMENT TRANSITIONS; FINITE-TEMPERATURE; LATTICE QCD;
THERMAL-PROPERTIES; CRITICAL-BEHAVIOR; QUARK LIBERATION; MASS-SPECTRUM
AB Sensitivity of Polyakov Nambu-Jona-Lasinio (PNJL) model and Polyakov linear sigma-model (PLSM) has been utilized in studying QCD phase-diagram. From quasi-particle model (QPM) a gluonic sector is integrated into LSM. The hadron resonance gas (HRG) model is used in calculating the thermal and dense dependence of quark-antiquark condensate. We review these four models with respect to their descriptions for the chiral phase transition. We analyze the chiral order parameter, normalized net-strange condensate, and chiral phase-diagram and compare the results with recent lattice calculations. We find that PLSM chiral boundary is located in upper band of the lattice QCD calculations and agree well with the freeze-out results deduced from various high-energy experiments and thermal models. Also, we find that the chiral temperature calculated from HRG is larger than that from PLSM. This is also larger than the freeze-out temperatures calculated in lattice QCD and deduced from experiments and thermal models. The corresponding temperature and chemical potential are very similar to that of PLSM. Although the results from PNJL and QLSM keep the same behavior, their chiral temperature is higher than that of PLSM and HRG. This might be interpreted due the very heavy quark masses implemented in both models.
C1 [Tawfik, Abdel Nasser] Modern Univ Technol & Informat MTI, ECTP, Cairo 11571, Egypt.
[Tawfik, Abdel Nasser; Magdy, Niseem] WLCAPP, Cairo 11571, Egypt.
[Magdy, Niseem] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
RP Tawfik, AN (reprint author), Modern Univ Technol & Informat MTI, ECTP, Cairo 11571, Egypt.
EM a.tawfik@eng.mti.edu.eg
RI Tawfik, Abdel Nasser/M-6220-2013
OI Tawfik, Abdel Nasser/0000-0002-1679-0225
FU World Laboratory for Cosmology And Particle Physics (WLCAPP)
FX The present work was supported by the World Laboratory for Cosmology And
Particle Physics (WLCAPP) http://wlcapp.net/. The authors are very
grateful to the anonymous referee for his/her very constructive
comments, suggestions, and even criticisms, which helped a lot in
improving the paper.
NR 86
TC 1
Z9 1
U1 0
U2 0
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA
SN 1687-7357
EI 1687-7365
J9 ADV HIGH ENERGY PHYS
JI Adv. High. Energy Phys.
PY 2015
AR 563428
DI 10.1155/2015/563428
PG 15
WC Physics, Particles & Fields
SC Physics
GA CT4EG
UT WOS:000362758400001
ER
PT S
AU Parekh, O
Pritchard, D
AF Parekh, Ojas
Pritchard, David
BE Bampis, E
Svensson, O
TI Generalized Hypergraph Matching via Iterated Packing and Local Ratio
SO APPROXIMATION AND ONLINE ALGORITHMS, WAOA 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 12th International Workshop on Approximation and Online Algorithms
(WAOA)
CY SEP 11-12, 2014
CL Wroclaw, POLAND
ID K-SET PACKING; APPROXIMATION; DUALITY; GRAPHS
AB In k-hypergraph matching, we are given a collection of sets of size at most k, each with an associated weight, and we seek a maximum-weight subcollection whose sets are pairwise disjoint. More generally, in k-hypergraph b-matching, instead of disjointness we require that every element appears in at most b sets of the subcollection. Our main result is a linear-programming based (k - 1 + 1/k)-approximation algorithm for k-hypergraph b-matching. This settles the integrality gap when k is one more than a prime power, since it matches a previously-known lower bound. When the hypergraph is bipartite, we are able to improve the approximation ratio to k - 1, which is also best possible relative to the natural LP. These results are obtained using a more careful application of the iterated packing method.
Using the bipartite algorithmic integrality gap upper bound, we show that for the family of combinatorial auctions in which anyone can win at most t items, there is a truthful-in-expectation polynomial-time auction that t-approximately maximizes social welfare. We also show that our results directly imply new approximations for a generalization of the recently introduced bounded-color matching problem. We also consider the generalization of b-matching to demand matching, where edges have nonuniform demand values. The best known approximation algorithm for this problem has ratio 2k on k-hypergraphs. We give a new algorithm, based on local ratio, that obtains the same approximation ratio in a much simpler way.
C1 [Parekh, Ojas] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Pritchard, David] Univ So Calif, Los Angeles, CA 90089 USA.
RP Parekh, O (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM odparek@sandia.gov; dpritcha@usc.edu
NR 28
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-18263-6; 978-3-319-18262-9
J9 LECT NOTES COMPUT SC
PY 2015
VL 8952
BP 207
EP 223
DI 10.1007/978-3-319-18263-6_18
PG 17
WC Computer Science, Theory & Methods
SC Computer Science
GA BD6RI
UT WOS:000362517700018
ER
PT J
AU Zhang, L
Henze, DK
Grell, GA
Carmichael, GR
Bousserez, N
Zhang, Q
Torres, O
Ahn, C
Lu, Z
Cao, J
Mao, Y
AF Zhang, L.
Henze, D. K.
Grell, G. A.
Carmichael, G. R.
Bousserez, N.
Zhang, Q.
Torres, O.
Ahn, C.
Lu, Z.
Cao, J.
Mao, Y.
TI Constraining black carbon aerosol over Asia using OMI aerosol absorption
optical depth and the adjoint of GEOS-Chem
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID OZONE MONITORING INSTRUMENT; FINE PARTICULATE MATTER; SKY RADIANCE
MEASUREMENTS; LIGHT-ABSORPTION; SPATIAL-DISTRIBUTION; AIRBORNE
PARTICLES; SIZE DISTRIBUTION; ELEMENTAL CARBON; HIGH-RESOLUTION;
SATELLITE DATA
AB Accurate estimates of the emissions and distribution of black carbon (BC) in the region referred to here as Southeastern Asia (70-150A degrees E, 11A degrees S-55A degrees N) are critical to studies of the atmospheric environment and climate change. Analysis of modeled BC concentrations compared to in situ observations indicates levels are underestimated over most of Southeast Asia when using any of four different emission inventories. We thus attempt to reduce uncertainties in BC emissions and improve BC model simulations by developing top-down, spatially resolved, estimates of BC emissions through assimilation of OMI (Ozone Monitoring Instrument) observations of aerosol absorption optical depth (AAOD) with the GEOS-Chem (Goddard Earth Observing System - chemistry) model and its adjoint for April and October 2006. Overwhelming enhancements, up to 500 %, in anthropogenic BC emissions are shown after optimization over broad areas of Southeast Asia in April. In October, the optimization of anthropogenic emissions yields a slight reduction (1-5 %) over India and parts of southern China, while emissions increase by 10-50 % over eastern China. Observational data from in situ measurements and AERONET (Aerosol Robotic Network) observations are used to evaluate the BC inversions and assess the bias between OMI and AERONET AAOD. Low biases in BC concentrations are improved or corrected in most eastern and central sites over China after optimization, while the constrained model still underestimates concentrations in Indian sites in both April and October, possibly as a consequence of low prior emissions. Model resolution errors may contribute up to a factor of 2.5 to the underestimation of surface BC concentrations over northern India. We also compare the optimized results using different anthropogenic emission inventories and discuss the sensitivity of top-down constraints on anthropogenic emissions with respect to biomass burning emissions. In addition, the impacts of brown carbon, the formulation of the observation operator, and different a priori constraints on the optimization are investigated. Overall, despite these limitations and uncertainties, using OMI AAOD to constrain BC sources improves model representation of BC distributions, particularly over China.
C1 [Zhang, L.; Henze, D. K.; Bousserez, N.] Univ Colorado, Dept Mech Engn, Boulder, CO 80309 USA.
[Zhang, L.; Grell, G. A.] NOAA, Global Syst Div, Earth Syst Res Lab, Boulder, CO USA.
[Carmichael, G. R.] Univ Iowa, Dept Chem & Biochem Engn, Iowa City, IA 52242 USA.
[Zhang, Q.] Tsinghua Univ, Ctr Earth Syst Sci, Beijing 100084, Peoples R China.
[Torres, O.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA.
[Ahn, C.] Sci Syst & Applicat Inc, Lanham, MD USA.
[Lu, Z.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
[Cao, J.] Chinese Acad Sci, Key Lab Aerosol Chem & Phys, Inst Earth Environm, Xian, Peoples R China.
[Mao, Y.] Univ Calif Los Angeles, Dept Atmospher & Ocean Sci, Los Angeles, CA USA.
[Mao, Y.] Chinese Acad Sci, Inst Atmospher Phys, State Key Lab Atmospher Boundary Layer Phys & Atm, Beijing, Peoples R China.
RP Henze, DK (reprint author), Univ Colorado, Dept Mech Engn, Boulder, CO 80309 USA.
EM daven.henze@colorado.edu
RI Zhang, Qiang/D-9034-2012; Chem, GEOS/C-5595-2014; Cao, Junji/D-3259-2014
OI Cao, Junji/0000-0003-1000-7241
FU Environmental Protection Agency-STAR grant [RD-83503701-0]; US EPA's
STAR program [RD-83503701-0]
FX This work was supported by the Environmental Protection Agency-STAR
grant RD-83503701-0. Although the research described in the article has
been funded wholly or in part by the US EPA's STAR program through grant
RD-83503701-0, it has not been subjected to any EPA review and therefore
does not necessarily reflect the views of the agency, and no official
endorsement should be inferred. We thank the OMI
(http://disc.sci.gsfc.nasa.gov/Aura/data-holdings/OMI/omaeruv_v003.shtml
) and AERONET teams
(http://aeronet.gsfc.nasa.gov/cgi-bin/webtool_opera_v2_inv) for
providing the data and establishing and maintaining the sites used in
this study.
NR 125
TC 6
Z9 6
U1 10
U2 28
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 2015
VL 15
IS 18
BP 10281
EP 10308
DI 10.5194/acp-15-10281-2015
PG 28
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CT0AZ
UT WOS:000362457400005
ER
PT J
AU Chang, D
Cheng, Y
Reutter, P
Trentmann, J
Burrows, SM
Spichtinger, P
Nordmann, S
Andreae, MO
Poschl, U
Su, H
AF Chang, D.
Cheng, Y.
Reutter, P.
Trentmann, J.
Burrows, S. M.
Spichtinger, P.
Nordmann, S.
Andreae, M. O.
Poeschl, U.
Su, H.
TI Comprehensive mapping and characteristic regimes of aerosol effects on
the formation and evolution of pyro-convective clouds
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID MIXED-PHASE CLOUDS; CONDENSATION NUCLEI; TERMINAL VELOCITIES; PART II;
PRECIPITATION; MICROPHYSICS; MODEL; SIMULATIONS; SMOKE; IMPACTS
AB A recent parcel model study (Reutter et al., 2009) showed three deterministic regimes of initial cloud droplet formation, characterized by different ratios of aerosol concentrations (N-CN) to updraft velocities. This analysis, however, did not reveal how these regimes evolve during the subsequent cloud development. To address this issue, we employed the Active Tracer High Resolution Atmospheric Model (ATHAM) with full microphysics and extended the model simulation from the cloud base to the entire column of a single pyro-convective mixed-phase cloud. A series of 2-D simulations (over 1000) were performed over a wide range of N-CN and dynamic conditions. The integrated concentration of hydrometeors over the full spatial and temporal scales was used to evaluate the aerosol and dynamic effects. The results show the following. (1) The three regimes for cloud condensation nuclei (CCN) activation in the parcel model (namely aerosol-limited, updraft-limited, and transitional regimes) still exist within our simulations, but net production of raindrops and frozen particles occurs mostly within the updraft-limited regime. (2) Generally, elevated aerosols enhance the formation of cloud droplets and frozen particles. The response of raindrops and precipitation to aerosols is more complex and can be either positive or negative as a function of aerosol concentrations. The most negative effect was found for values of N-CN of similar to 1000 to 3000 cm(-3). (3) The nonlinear properties of aerosol-cloud interactions challenge the conclusions drawn from limited case studies in terms of their representativeness, and ensemble studies over a wide range of aerosol concentrations and other influencing factors are strongly recommended for a more robust assessment of the aerosol effects.
C1 [Chang, D.; Cheng, Y.; Nordmann, S.; Poeschl, U.; Su, H.] Max Planck Inst Chem, Multiphase Chem Dept, Mainz, Germany.
[Reutter, P.; Spichtinger, P.] Johannes Gutenberg Univ Mainz, Inst Atmospher Phys IPA, D-55122 Mainz, Germany.
[Trentmann, J.] German Weather Serv DWD, Offenbach, Germany.
[Burrows, S. M.] Pacific NW Natl Lab, Richland, WA 99352 USA.
[Andreae, M. O.] Max Planck Inst Chem, Dept Biochem, D-55128 Mainz, Germany.
RP Su, H (reprint author), Max Planck Inst Chem, Multiphase Chem Dept, Mainz, Germany.
EM h.su@mpic.de
RI Spichtinger, Peter/F-5587-2014; Poschl, Ulrich/A-6263-2010; Su,
Hang/A-6226-2010; Reutter, Philipp/F-7882-2014; Burrows,
Susannah/A-7429-2011; Cheng, Yafang/F-9362-2010; Andreae,
Meinrat/B-1068-2008
OI Spichtinger, Peter/0000-0003-4008-4977; Poschl,
Ulrich/0000-0003-1412-3557; Su, Hang/0000-0003-4889-1669; Reutter,
Philipp/0000-0001-8932-6565; Burrows, Susannah/0000-0002-0745-7252;
Cheng, Yafang/0000-0003-4912-9879; Andreae, Meinrat/0000-0003-1968-7925
FU Max Planck Society (MPG); Max Planck Graduate Center (MPGC); EU project
BACCHUS [603445]; Office of Science Biological and Environmental
Research Program of the US Department of Energy as part of the Earth
System Modeling Program
FX This work was supported by the Max Planck Society (MPG), Max Planck
Graduate Center (MPGC), and EU project BACCHUS (no. 603445). S. M.
Burrows was supported by the Office of Science Biological and
Environmental Research Program of the US Department of Energy as part of
the Earth System Modeling Program. We thank A. Seifert, and P. Neis for
helpful discussions and model setup.
NR 78
TC 3
Z9 3
U1 2
U2 13
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 2015
VL 15
IS 18
BP 10325
EP 10348
DI 10.5194/acp-15-10325-2015
PG 24
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CT0AZ
UT WOS:000362457400007
ER
PT J
AU Lu, Z
Streets, DG
de Foy, B
Lamsal, LN
Duncan, BN
Xing, J
AF Lu, Z.
Streets, D. G.
de Foy, B.
Lamsal, L. N.
Duncan, B. N.
Xing, J.
TI Emissions of nitrogen oxides from US urban areas: estimation from Ozone
Monitoring Instrument retrievals for 2005-2014
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID GOME-SATELLITE-OBSERVATIONS; OMI TROPOSPHERIC NO2; POWER-PLANT PLUMES;
UNITED-STATES; AIR-QUALITY; SPACE; LIFETIMES; TRENDS; SO2; COLUMNS
AB Satellite remote sensing of tropospheric nitrogen dioxide (NO2) can provide valuable information for estimating surface nitrogen oxides (NOx) emissions. Using an exponentially modified Gaussian (EMG) method and taking into account the effect of wind on observed NO2 distributions, we estimate 3-year moving-average emissions of summertime NOx from 35 US (United States) urban areas directly from NO2 retrievals of the Ozone Monitoring Instrument (OMI) during 2005-2014. Following conclusions of previous studies that the EMG method provides robust and accurate emission estimates under strong-wind conditions, we derive top-down NOx emissions from each urban area by applying the EMG method to OMI data with wind speeds greater than 3-5 m s(-1). Meanwhile, we find that OMI NO2 observations under weak-wind conditions (i.e., < 3 m s(-1)) are qualitatively better correlated to the surface NOx source strength in comparison to all-wind OMI maps; therefore, we use them to calculate the satellite-observed NO2 burdens of urban areas and compare with NOx emission estimates. The EMG results show that OMI-derived NOx emissions are highly correlated (R > 0.93) with weak-wind OMI NO2 burdens as well as with bottom-up NOx emission estimates over 35 urban areas, implying a linear response of the OMI observations to surface emissions under weak-wind conditions. The simultaneous EMG-obtained effective NO2 lifetimes (similar to 3.5 +/- 1.3 h), however, are biased low in comparison to the summertime NO2 chemical lifetimes. In general, isolated urban areas with NOx emission intensities greater than similar to 2 Mg h(-1) produce statistically significant weak-wind signals in 3-year average OMI data. From 2005 to 2014, we estimate that total OMI-derived NOx emissions over all selected US urban areas decreased by 49 %, consistent with reductions of 43, 47, 49, and 44 % in the total bottom-up NOx emissions, the sum of weak-wind OMI NO2 columns, the total weak-wind OMI NO2 burdens, and the averaged NO2 concentrations, respectively, reflecting the success of NOx control programs for both mobile sources and power plants. The decrease rates of these NOx-related quantities are found to be faster (i.e., -6.8 to -9.3 % yr(-1)) before 2010 and slower (i.e., -3.4 to -4.9 % yr(-1)) after 2010. For individual urban areas, we calculate the R values of pair-wise trends among the OMI-derived and bottom-up NOx emissions, the weak-wind OMI NO2 burdens, and ground-based NO2 measurements, and high correlations are found for all urban areas (median R= 0.8), particularly large ones (R up to 0.97). The results of the current work indicate that using the EMG method and considering the wind effect, the OMI data allow for the estimation of NOx emissions from urban areas and the direct constraint of emission trends with reasonable accuracy.
C1 [Lu, Z.; Streets, D. G.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
[de Foy, B.] St Louis Univ, Dept Earth & Atmospher Sci, St Louis, MO 63108 USA.
[Lamsal, L. N.] Univ Space Res Assoc, Goddard Earth Sci Technol & Res, Columbia, MD 21046 USA.
[Lamsal, L. N.; Duncan, B. N.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA.
[Xing, J.] US EPA, Res Triangle Pk, NC 27711 USA.
RP Lu, Z (reprint author), Argonne Natl Lab, Div Energy Syst, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM zlu@anl.gov
RI de Foy, Benjamin/A-9902-2010; Duncan, Bryan/A-5962-2011
OI de Foy, Benjamin/0000-0003-4150-9922;
FU National Aeronautics and Space Administration (NASA) as a part of the
Air Quality Applied Sciences Team (AQAST) program; Argonne National
Laboratory is operated by UChicago Argonne, LLC [DE-AC02-06CH11357]
FX This work was sponsored by the National Aeronautics and Space
Administration (NASA) as a part of the Air Quality Applied Sciences Team
(AQAST) program, for which we are grateful to the NASA project officer
John Haynes and the AQAST team leader Daniel Jacob. We acknowledge the
free use of tropospheric NO2 column data from the OMI sensor
available at www.temis.nl. The Argonne National Laboratory is operated
by UChicago Argonne, LLC, under contract no. DE-AC02-06CH11357 with the
US Department of Energy.
NR 61
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Z9 14
U1 5
U2 31
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 2015
VL 15
IS 18
BP 10367
EP 10383
DI 10.5194/acp-15-10367-2015
PG 17
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CT0AZ
UT WOS:000362457400009
ER
PT J
AU Schnell, JL
Prather, MJ
Josse, B
Naik, V
Horowitz, LW
Cameron-Smith, P
Bergmann, D
Zeng, G
Plummer, DA
Sudo, K
Nagashima, T
Shindell, DT
Faluvegi, G
Strode, SA
AF Schnell, J. L.
Prather, M. J.
Josse, B.
Naik, V.
Horowitz, L. W.
Cameron-Smith, P.
Bergmann, D.
Zeng, G.
Plummer, D. A.
Sudo, K.
Nagashima, T.
Shindell, D. T.
Faluvegi, G.
Strode, S. A.
TI Use of North American and European air quality networks to evaluate
global chemistry-climate modeling of surface ozone
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID INTERCOMPARISON PROJECT ACCMIP; ATMOSPHERIC CHEMISTRY; UNITED-STATES;
POLLUTION EPISODES; TROPOSPHERIC OZONE; SIMULATIONS; 21ST-CENTURY;
SENSITIVITY; RESOLUTION; EMISSIONS
AB We test the current generation of global chemistry-climate models in their ability to simulate observed, present-day surface ozone. Models are evaluated against hourly surface ozone from 4217 stations in North America and Europe that are averaged over 1A degrees x 1A degrees grid cells, allowing commensurate model-measurement comparison. Models are generally biased high during all hours of the day and in all regions. Most models simulate the shape of regional summertime diurnal and annual cycles well, correctly matching the timing of hourly (similar to 15:00 local time (LT)) and monthly (mid-June) peak surface ozone abundance. The amplitude of these cycles is less successfully matched. The observed summertime diurnal range (similar to 25 ppb) is underestimated in all regions by about 7 ppb, and the observed seasonal range (similar to 21 ppb) is underestimated by about 5 ppb except in the most polluted regions, where it is overestimated by about 5 ppb. The models generally match the pattern of the observed summertime ozone enhancement, but they overestimate its magnitude in most regions. Most models capture the observed distribution of extreme episode sizes, correctly showing that about 80 % of individual extreme events occur in large-scale, multi-day episodes of more than 100 grid cells. The models also match the observed linear relationship between episode size and a measure of episode intensity, which shows increases in ozone abundance by up to 6 ppb for larger-sized episodes. We conclude that the skill of the models evaluated here provides confidence in their projections of future surface ozone.
C1 [Schnell, J. L.; Prather, M. J.] Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA.
[Josse, B.] CNRS, Ctr Natl Rech Meterol, Meteo France, GAME CNRM, Toulouse, France.
[Naik, V.] NOAA, Geophys Fluid Dynam Lab, UCAR, Princeton, NJ USA.
[Horowitz, L. W.] NOAA, Geophys Fluid Dynam Lab, Princeton, NJ USA.
[Cameron-Smith, P.; Bergmann, D.] Lawrence Livermore Natl Lab, Livermore, CA USA.
[Zeng, G.] Natl Inst Water & Atmospher Res, Lauder, New Zealand.
[Plummer, D. A.] Environm Canada, Canadian Ctr Climate Modeling & Anal, Victoria, BC, Canada.
[Sudo, K.] Nagoya Univ, Grad Sch Environm Studies, Dept Earth & Environm Sci, Nagoya, Aichi 4648601, Japan.
[Sudo, K.] Japan Agcy Marine Earth Sci & Technol, Dept Environm Geochem Cycle Res, Yokohama, Kanagawa, Japan.
[Nagashima, T.] Natl Inst Environm Studies, Ctr Reg Environm Res, Tsukuba, Ibaraki, Japan.
[Shindell, D. T.] Duke Univ, Nicholas Sch Environm, Durham, NC 27708 USA.
[Faluvegi, G.] NASA, Goddard Inst Space Studies, New York, NY 10025 USA.
[Faluvegi, G.] Columbia Univ, Columbia Earth Inst, New York, NY USA.
[Strode, S. A.] NASA, Goddard Space Flight Ctr, Greenbelt, MD 20771 USA.
[Strode, S. A.] Univ Space Res Assoc, Columbia, MD USA.
RP Schnell, JL (reprint author), Univ Calif Irvine, Dept Earth Syst Sci, Irvine, CA 92697 USA.
EM jschnell@uci.edu
RI Strode, Sarah/H-2248-2012; Naik, Vaishali/A-4938-2013; Horowitz,
Larry/D-8048-2014; Cameron-Smith, Philip/E-2468-2011
OI Strode, Sarah/0000-0002-8103-1663; Naik, Vaishali/0000-0002-2254-1700;
Horowitz, Larry/0000-0002-5886-3314; Cameron-Smith,
Philip/0000-0002-8802-8627
FU NASA [NNX09AJ47G, NNX13AL12G, NNX15AE35G]; DOE [DE-SC0007021]; National
Science Foundation's Graduate Research Fellowship Program [DGE-1321846];
US Dept. of Energy (BER); LLNL [DE-AC52-07NA27344]; NERSC
[DE-AC02-05CH11231]; NeSI's collaborator institutions; Ministry of
Business, Innovation & Employment's Research Infrastructure Programme
FX Research at UCI was supported by NASA grants NNX09AJ47G, NNX13AL12G,
NNX15AE35G, and DOE award DE-SC0007021. J. L. Schnell was supported by
the National Science Foundation's Graduate Research Fellowship Program
(DGE-1321846). The work of D. Bergmann and P. Cameron-Smith was funded
by the US Dept. of Energy (BER), performed under the auspices of LLNL
under contract DE-AC52-07NA27344, and used the supercomputing resources
of NERSC under contract no. DE-AC02-05CH11231. G. Zeng acknowledges the
use of New Zealand's national HPC facilities that are provided by the NZ
eScience Infrastructure and funded jointly by NeSI's collaborator
institutions and through the Ministry of Business, Innovation &
Employment's Research Infrastructure Programme. The simulations with
MIROC-CHEM was supported by the Global Environment Research Fund (S-7)
by the Ministry of the Environment Japan and completed with the
supercomputer (NEC SX-8R) at the National Institute for Environmental
Studies (NIES). We are grateful to the US Environmental Protection
Agency's (EPA) Air Quality System (AQS) and Clean Air Status and Trends
Network (CASTNet), Environment Canada's National Air Pollution
Surveillance Program (NAPS), the European Monitoring and Evaluation
Programme (EMEP), and the European Environment Agency's (EEA) air
quality database (AirBase) for providing the observational data sets
used in this study. We are also grateful to the British Atmospheric Data
Centre (BADC), which is part of the NERC National Centre for Atmospheric
Science (NCAS), for collecting and archiving the ACCMIP data.
NR 42
TC 9
Z9 9
U1 6
U2 14
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 2015
VL 15
IS 18
BP 10581
EP 10596
DI 10.5194/acp-15-10581-2015
PG 16
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CT0AZ
UT WOS:000362457400019
ER
PT J
AU Allen, HM
Draper, DC
Ayres, BR
Ault, AP
Bondy, AL
Takahama, S
Modini, RL
Baumann, K
Edgerton, E
Knote, C
Laskin, A
Wang, B
Fry, JL
AF Allen, H. M.
Draper, D. C.
Ayres, B. R.
Ault, A. P.
Bondy, A. L.
Takahama, S.
Modini, R. L.
Baumann, K.
Edgerton, E.
Knote, C.
Laskin, A.
Wang, B.
Fry, J. L.
TI Influence of crustal dust and sea spray supermicron particle
concentrations and acidity on inorganic NO3- aerosol during the 2013
Southern Oxidant and Aerosol Study
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID SOUTHEASTERN UNITED-STATES; COARSE PARTICULATE MATTER; SOLUBLE
ORGANIC-ACIDS; NITRIC-ACID; SIZE DISTRIBUTIONS; MINERAL DUST;
ATMOSPHERIC PARTICLES; NITRATE FORMATION; DRY DEPOSITION; AMAZON BASIN
AB Inorganic aerosol composition was measured in the southeastern United States, a region that exhibits high aerosol mass loading during the summer, as part of the 2013 Southern Oxidant and Aerosol Study (SOAS) campaign. Measurements using a Monitor for AeRosols and GAses (MARGA) revealed two periods of high aerosol nitrate (NO3-) concentrations during the campaign. These periods of high nitrate were correlated with increased concentrations of supermicron crustal and sea spray aerosol species, particularly Na+ and Ca2+, and with a shift towards aerosol with larger (1 to 2.5 mu m) diameters. We suggest this nitrate aerosol forms by multiphase reactions of HNO3 and particles, reactions that are facilitated by transport of crustal dust and sea spray aerosol from a source within the United States. The observed high aerosol acidity prevents the formation of NH4NO3, the inorganic nitrogen species often dominant in fine-mode aerosol at higher pH. Calculation of the rate of the heterogeneous uptake of HNO3 on mineral aerosol supports the conclusion that aerosol NO3- is produced primarily by this process, and is likely limited by the availability of mineral cation-containing aerosol surface area. Modeling of NO3- and HNO3 by thermodynamic equilibrium models (ISORROPIA II and E-AIM) reveals the importance of including mineral cations in the southeastern United States to accurately balance ion species and predict gas-aerosol phase partitioning.
C1 [Allen, H. M.; Draper, D. C.; Ayres, B. R.; Fry, J. L.] Reed Coll, Dept Chem, Portland, OR 97202 USA.
[Ault, A. P.; Bondy, A. L.] Univ Michigan, Dept Chem, Ann Arbor, MI 48109 USA.
[Ault, A. P.] Univ Michigan, Dept Environm Hlth Sci, Ann Arbor, MI 48109 USA.
[Takahama, S.; Modini, R. L.] Ecole Polytech Fed Lausanne, Lausanne, Switzerland.
[Baumann, K.; Edgerton, E.] Atmospher Res & Anal Inc, Cary, NC USA.
[Knote, C.] Univ Munich, Inst Meteorol, D-80539 Munich, Germany.
[Laskin, A.; Wang, B.] Pacific NW Natl Lab, William R Wiley Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Fry, JL (reprint author), Reed Coll, Dept Chem, Portland, OR 97202 USA.
EM fry@reed.edu
RI Knote, Christoph/A-9809-2010; Wang, Bingbing/B-6211-2011; Laskin,
Alexander/I-2574-2012; Ault, Andrew/E-4594-2011
OI Knote, Christoph/0000-0001-9105-9179; Laskin,
Alexander/0000-0002-7836-8417; Ault, Andrew/0000-0002-7313-8559
FU US Environmental Protection Agency; National Park Service; EPA-STAR
[RD-83539901]; Reed College Mellon Environmental Studies Summer
Experience Fellowship; EPA [R835409]; Office of Biological and
Environmental Research of the US Department of Energy (DOE); DOE by
Battelle Memorial Institute [DE-AC06-76RL0 1830]; University of Michigan
Rackham Graduate School
FX The authors would like to thank Annmarie Carlton, Jose-Luis Jimenez, and
everyone who helped organize the SOAS field campaign. We would also like
to thank Metrohm Applikon for use of the MARGA instrument, and in
particular J. T. Stanton for invaluable instrument troubleshooting
advice. Chuck Brock, Greg Frost, and Stu McKeen provided a useful NEI
emissions mapping tool that aided our analysis. Tran Nguyen, Alex Teng,
John Crounse, Jason St. Clair, and Paul Wennberg provided
HNO3 data from their CIMS instrument. Weiwei Hu, Pedro
Campuzano-Jost, Brett Palm, Doug Day, and Jose Jimenez provided
PM1 inorganic NO3- from their AMS
instrument. Aerosol nitrate data were also received from the EPA IMPROVE
site in Alabama. IMPROVE is a collaborative association of state,
tribal, and federal agencies, and international partners. US
Environmental Protection Agency is the primary funding source, with
contracting and research support from the National Park Service. The Air
Quality Group at the University of California, Davis, is the central
analytical laboratory, with ion analysis provided by Research Triangle
Institute. The above-mentioned additional NO3-
datasets were used to help interpret observed discrepancies among
NO3- measurements at SOAS, discussed in the
Supplement. We acknowledge support from EPA-STAR RD-83539901 and the
Reed College Mellon Environmental Studies Summer Experience Fellowship.
Funding for single-particle analysis was provided by EPA (R835409).
CCSEM was performed at the Environmental Molecular Sciences Laboratory
(EMSL), a national scientific user facility located at the Pacific
Northwest National Laboratory (PNNL) and sponsored by the Office of
Biological and Environmental Research of the US Department of Energy
(DOE). PNNL is operated for DOE by Battelle Memorial Institute under
contract no. DE-AC06-76RL0 1830. Travel funds to PNNL were provided by
the University of Michigan Rackham Graduate School. Steve Bertman, Paul
Shepson, Manelisi Nhliziyo, and Kerri Pratt assisted with funding,
logistics, and sampling at SOAS for the single-particle analysis.
NR 81
TC 9
Z9 9
U1 10
U2 41
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 2015
VL 15
IS 18
BP 10669
EP 10685
DI 10.5194/acp-15-10669-2015
PG 17
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CT0AZ
UT WOS:000362457400024
ER
PT J
AU Beale, AM
Gao, F
Lezcano-Gonzalez, I
Peden, CHF
Szanyi, J
AF Beale, A. M.
Gao, F.
Lezcano-Gonzalez, I.
Peden, C. H. F.
Szanyi, J.
TI Recent advances in automotive catalysis for NOx emission control by
small-pore microporous materials
SO CHEMICAL SOCIETY REVIEWS
LA English
DT Review
ID FE-EXCHANGED ZEOLITES; STATE ION-EXCHANGE; IN-SITU DRIFTS; SYNTHESIZED
CU-SSZ-13 CATALYST; ONE-POT SYNTHESIS; X-RAY-ABSORPTION; NITRIC-OXIDE;
ACTIVE-SITES; CU/SAPO-34 CATALYSTS; CU-SAPO-34 CATALYSTS
AB The ever increasing demand to develop highly fuel efficient engines coincides with the need to minimize air pollution originating from the exhaust gases of internal combustion engines. Dramatically improved fuel efficiency can be achieved at air-to-fuel ratios much higher than stoichiometric. In the presence of oxygen in large excess, however, traditional three-way catalysts are unable to reduce NOx. Among the number of lean-NOx reduction technologies, selective catalytic reduction (SCR) of NOx by NH3 over Cu-and Fe-ion exchanged zeolite catalysts has been extensively studied over the past 30+ years. Despite the significant advances in developing a viable practical zeolite-based catalyst for lean NOx reduction, the insufficient hydrothermal stabilities of the zeolite structures considered cast doubts about their real-world applicability. During the past decade renewed interest in zeolite-based lean NOx reduction was spurred by the discovery of the very high activity of Cu-SSZ-13 (and the isostructural Cu-SAPO-34) in the NH3-SCR of NOx. These new, small-pore zeolite-based catalysts not only exhibited very high NOx conversion and N-2 selectivity, but also exhibited exceptionally high hydrothermal stability at high temperatures. In this review we summarize the key discoveries of the past similar to 5 years that led to the introduction of these catalysts into practical applications. This review first briefly discusses the structure and preparation of the CHA structure-based zeolite catalysts, and then summarizes the key learnings of the rather extensive (but not complete) characterisation work. Then we summarize the key findings of reaction kinetic studies, and provide some mechanistic details emerging from these investigations. At the end of the review we highlight some of the issues that still need to be addressed in automotive exhaust control catalysis.
C1 [Beale, A. M.; Lezcano-Gonzalez, I.] UCL, Dept Chem, London WC1H 0AJ, England.
[Beale, A. M.; Lezcano-Gonzalez, I.] Rutherford Appleton Lab, Res Complex Harwell, UK Catalysis Hub, Didcot OX11 0FA, Oxon, England.
[Gao, F.; Peden, C. H. F.; Szanyi, J.] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
RP Beale, AM (reprint author), UCL, Dept Chem, 20 Gordon St, London WC1H 0AJ, England.
EM janos.szanyi@pnnl.gov
OI Beale, Andrew/0000-0002-0923-1433
FU EPSRC; US Department of Energy (DOE), Office of Energy Efficiency and
Renewable Energy, Vehicle Technologies Program
FX A.M.B. and I.L.G. would like to thank EPSRC for funding. F.G., C.H.F.P.
and J.Sz. gratefully acknowledge financial support from the US
Department of Energy (DOE), Office of Energy Efficiency and Renewable
Energy, Vehicle Technologies Program.
NR 196
TC 46
Z9 47
U1 69
U2 234
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 2015
VL 44
IS 20
BP 7371
EP 7405
DI 10.1039/c5cs00108k
PG 35
WC Chemistry, Multidisciplinary
SC Chemistry
GA CT1SA
UT WOS:000362579900012
PM 25913215
ER
PT J
AU Platero-Prats, AE
Gomez, AB
Chapman, KW
Martin-Matute, B
Zou, XD
AF Platero-Prats, Ana E.
Gomez, Antonio Bermejo
Chapman, Karena W.
Martin-Matute, Belen
Zou, Xiaodong
TI Functionalising metal-organic frameworks with metal complexes: the role
of structural dynamics
SO CRYSTENGCOMM
LA English
DT Article
ID WATER OXIDATION; CATALYSIS; ROUTE; PLATFORM
AB A series of iridium-functionalised UiO-67 metal-organic frameworks (MOFs) were synthesised under conditions that simulate kinetically- and thermodynamically-controlled regimes. The degree of functionalisation depends on the reaction time and relative acidity of the native- and metallo-linkers, and can be optimised by controlling the reaction time.
C1 [Platero-Prats, Ana E.; Gomez, Antonio Bermejo; Martin-Matute, Belen; Zou, Xiaodong] Berzelii Ctr EXSELENT Porous Mat, SE-10691 Stockholm, Sweden.
[Platero-Prats, Ana E.; Gomez, Antonio Bermejo; Martin-Matute, Belen] Stockholm Univ, Dept Organ Chem, SE-10691 Stockholm, Sweden.
[Platero-Prats, Ana E.; Zou, Xiaodong] Stockholm Univ, Dept Mat & Environm Chem, SE-10691 Stockholm, Sweden.
[Platero-Prats, Ana E.; Chapman, Karena W.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA.
RP Platero-Prats, AE (reprint author), Berzelii Ctr EXSELENT Porous Mat, SE-10691 Stockholm, Sweden.
EM belen.martin.matute@su.se; xzou@mmk.su.se
RI Bermejo Gomez, Antonio/P-5184-2016; Platero-Prats, Ana Eva/B-2870-2017
OI Bermejo Gomez, Antonio/0000-0002-1333-7740; Platero-Prats, Ana
Eva/0000-0002-2248-2739
FU Knut and Alice Wallenberg Foundation; Swedish Research Council (VR);
Swedish Governmental Agency for Innovation Systems (VINNOVA) through the
Berzelii Centre EXSELENT; U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences [DE-AC02-06CH11357]; MATsynCELL project
through Rontgen-Angstrom Cluster; Beatriu de Pinos fellowship (BP-DGR)
from the Ministry of Economy and Knowledge (Catalan Government)
FX This project was supported by the Knut and Alice Wallenberg Foundation,
the Swedish Research Council (VR), the Swedish Governmental Agency for
Innovation Systems (VINNOVA) through the Berzelii Centre EXSELENT on
Porous Materials, and the U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
B.M.-M. also thanks VINNOVA for a VINNMER grant. A. E. P.-P. was
supported by MATsynCELL project through Rontgen-Angstrom Cluster, and a
Beatriu de Pinos fellowship (BP-DGR 2014) from the Ministry of Economy
and Knowledge (Catalan Government).
NR 19
TC 1
Z9 1
U1 4
U2 16
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 2015
VL 17
IS 40
BP 7632
EP 7635
DI 10.1039/c5ce01732g
PG 4
WC Chemistry, Multidisciplinary; Crystallography
SC Chemistry; Crystallography
GA CS8TS
UT WOS:000362362000005
ER
PT J
AU Wang, CZ
Gibson, JK
Lan, JH
Wu, QY
Zhao, YL
Li, J
Chai, ZF
Shi, WQ
AF Wang, Cong-Zhi
Gibson, John K.
Lan, Jian-Hui
Wu, Qun-Yan
Zhao, Yu-Liang
Li, Jun
Chai, Zhi-Fang
Shi, Wei-Qun
TI Actinide (An = Th-Pu) dimetallocenes: promising candidates for
metal-metal multiple bonds
SO DALTON TRANSACTIONS
LA English
DT Article
ID SEGMENTED CONTRACTION SCHEME; PSEUDOPOTENTIAL BASIS-SETS;
ELECTRON-DENSITY ANALYSIS; D-BLOCK ANALOGS; COVALENT RADII; M(CO)(6)
M=CR; THEORETICAL EVIDENCE; MOLECULAR-STRUCTURE; CHEMICAL-BONDS;
ELEMENTS 1-118
AB Synthesis of complexes with direct actinide-actinide (An-An) bonding is an experimental 'holy grail' in actinide chemistry. In this work, a series of actinide dimetallocenes An(2)Cp(2)* (Cp* = C-5(CH3)(5), An = Th-Pu) with An-An multiple bonds have been systematically investigated using quantum chemical calculations. The coaxial Cp*-An-An-Cp* structures are found to be the most stable species for all the dimetallocenes. A Th-Th triple bond is predicted in the Th2Cp2* complex, and the calculated An-An bond orders decrease across the actinide series from Pa to Pu. The covalent character of the An-An bonds is analyzed by using natural bond orbitals (NBO), molecular orbitals (MO), the quantum theory of atoms in molecules (QTAIM), and electron density difference (EDD). While Th 6d orbitals dominate the Th-Th bonds in Th2Cp2*, the An 6d-orbital characters decrease and 5f-orbital characters increase for complexes from Pa2Cp2* to Pu2Cp2*. All these actinide dimetallocenes are stable in the gas phase relative to the AnCp* reference at room temperature. Based on the reactions of AnCp(2)* and An, Th2Cp2*, Pa2Cp2* and possibly also U2Cp2* should be accessible as isolated molecules under suitable synthetic conditions. Our results shed light on the molecular design of ligands for stabilizing actinide-actinide multiple bonds.
C1 [Wang, Cong-Zhi; Lan, Jian-Hui; Wu, Qun-Yan; Zhao, Yu-Liang; Chai, Zhi-Fang; Shi, Wei-Qun] Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China.
[Wang, Cong-Zhi; Lan, Jian-Hui; Wu, Qun-Yan; Zhao, Yu-Liang; Chai, Zhi-Fang; Shi, Wei-Qun] Chinese Acad Sci, Inst High Energy Phys, Key Lab Biomed Effects Nanomat & Nanosafety, Beijing 100049, Peoples R China.
[Gibson, John K.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Li, Jun] Tsinghua Univ, Minist Educ, Dept Chem, Beijing 100084, Peoples R China.
[Li, Jun] Tsinghua Univ, Minist Educ, Key Lab Organ Optoelect & Mol Engn, Beijing 100084, Peoples R China.
[Chai, Zhi-Fang] Soochow Univ, Jiangsu Higher Educ Inst, Sch Radiol & Interdisciplinary Sci RAD X, Suzhou 215123, Peoples R China.
[Chai, Zhi-Fang] Soochow Univ, Jiangsu Higher Educ Inst, Collaborat Innovat Ctr Radiat Med, Suzhou 215123, Peoples R China.
RP Shi, WQ (reprint author), Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China.
EM shiwq@ihep.ac.cn
RI wu, qunyan/B-9983-2013
FU National Natural Science Foundation of China [21201166, 11575212];
Natural Science Foundation of China [91426302, 91326202]; Chinese
Academy of Sciences [XDA030104]; China Postdoctoral Science Foundation
[2013T60173, 2013M541042]; U.S. Department of Energy, Office of Basic
Energy Sciences, Heavy Element Chemistry, at LBNL [DE-AC02-05CH11231]
FX This work was supported by the National Natural Science Foundation of
China (Grant No. 21201166, 11575212), the Major Research Plan "Breeding
and Transmutation of Nuclear Fuel in Advanced Nuclear Fission Energy
System" of the Natural Science Foundation of China (Grant No. 91426302,
91326202), the "Strategic Priority Research Program" of the Chinese
Academy of Sciences (Grant No. XDA030104), and the China Postdoctoral
Science Foundation funded project (Grant No. 2013T60173 and
2013M541042). The results described in this work were obtained on the
ScGrid of the Supercomputing Center, Computer Network Information Center
of Chinese Academy of Sciences. The work of JKG was supported by the
U.S. Department of Energy, Office of Basic Energy Sciences, Heavy
Element Chemistry, at LBNL under Contract No. DE-AC02-05CH11231.
NR 61
TC 4
Z9 4
U1 3
U2 24
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 39
BP 17045
EP 17053
DI 10.1039/c5dt02811f
PG 9
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CS8QK
UT WOS:000362353100007
PM 26374594
ER
PT J
AU McCormick, LJ
Morris, SA
Teat, SJ
McPherson, MJ
Slawin, AMZ
Morris, RE
AF McCormick, Laura J.
Morris, Samuel A.
Teat, Simon J.
McPherson, Matthew J.
Slawin, Alexandra M. Z.
Morris, Russell E.
TI Coordination polymers of Zn-II and 5-methoxy isophthalate
SO DALTON TRANSACTIONS
LA English
DT Article
ID METAL-ORGANIC FRAMEWORKS; 5-METHYLISOPHTHALIC ACID LIGAND; NITRIC-OXIDE
ADSORPTION; CRYSTAL-STRUCTURE; MAGNETIC-PROPERTIES; SINGLE-CRYSTAL; GAS
SEPARATION; SLOW-RELEASE; HETERO-MOFS; COMPLEXES
AB Solvothermal reaction of Zn(OAc)(2) and 5-methoxy isophthalic acid (H(2)MeOip) in aqueous alcohols ROH (R = H, Me, Et, or Pr-i) affords four different novel coordination polymers. Zn-2(HMeOip)(MeOip)(OAc) (1) forms as a 1D 'ribbon of rings' polymer. Zn-6(MeOip) 4.5(HMeOip)(OH)(2)(H2O)(2)center dot 5.5H(2)O (2) crystallises as a complex 3D framework. Zn(MeOip)(H2O)(2) H2O (3) is a 1D coordination polymer that contains almost planar strips of Zn(MeOip). compound 4, Zn-5(MeOip) 4(OH)(2)(H2O)(4)center dot H2O, obtained from aqueous (PrOH)-Pr-i, crystallises as a 2D polymer containing two crystallographically distinct Zn-5(OH)(2) clusters. Preliminary nitric oxide release experiments have been conducted.
C1 [McCormick, Laura J.; Morris, Samuel A.; McPherson, Matthew J.; Slawin, Alexandra M. Z.; Morris, Russell E.] Univ St Andrews, EaSTCHEM Sch Chem, St Andrews KY16 9ST, Fife, Scotland.
[Teat, Simon J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
RP Morris, RE (reprint author), Univ St Andrews, EaSTCHEM Sch Chem, St Andrews KY16 9ST, Fife, Scotland.
EM rem1@st-andrews.ac.uk
RI McCormick, Laura/P-5490-2014; McPherson, Matthew/I-7430-2015
OI McCormick, Laura/0000-0002-6634-4717; McPherson,
Matthew/0000-0002-7529-5355
FU British Heart Foundation [NH/11/8/29253]; EPSRC [EP/K005499/1]; Office
of Science, Office of Basic Energy Sciences, of the U.S. Department of
Energy [DE-AC02-05CH11231]
FX This work was funded by the British Heart Foundation (NH/11/8/29253) and
the EPSRC (EP/K005499/1). Crystallographic data for compound 2 were
collected at station 11.3.1 at the Advanced Light Source, Berkeley, CA,
USA. The Advanced Light Source is supported by the Director, Office of
Science, Office of Basic Energy Sciences, of the U.S. Department of
Energy under Contract No. DE-AC02-05CH11231.
NR 111
TC 3
Z9 3
U1 3
U2 9
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 40
BP 17686
EP 17695
DI 10.1039/c5dt02924d
PG 10
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CS8TX
UT WOS:000362362500027
PM 26395916
ER
PT J
AU Miller, EL
AF Miller, E. L.
TI Photoelectrochemical water splitting
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Editorial Material
C1 US DOE, Fuel Cell Technol Off, Off Energy Efficiency & Renewable Energy, Washington, DC 20585 USA.
RP Miller, EL (reprint author), US DOE, Fuel Cell Technol Off, Off Energy Efficiency & Renewable Energy, 1000 Independence Ave SW, Washington, DC 20585 USA.
EM eric.miller@ee.doe.gov
NR 0
TC 10
Z9 10
U1 6
U2 42
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 10
BP 2809
EP 2810
DI 10.1039/c5ee90047f
PG 2
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CS8PZ
UT WOS:000362351700001
ER
PT J
AU Ager, JW
Shaner, MR
Walczak, KA
Sharp, ID
Ardo, S
AF Ager, Joel W.
Shaner, Matthew R.
Walczak, Karl A.
Sharp, Ian D.
Ardo, Shane
TI Experimental demonstrations of spontaneous, solar-driven
photoelectrochemical water splitting
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Review
ID SUSTAINABLE ENERGY FUTURE; EARTH-ABUNDANT CATALYSTS;
HYDROGEN-PRODUCTION; TANDEM CELL; PHOTOASSISTED ELECTROLYSIS;
SEMICONDUCTOR ELECTRODES; CONVERSION EFFICIENCY; ELECTROCHEMICAL-CELL;
RECENT PROGRESS; VISIBLE-LIGHT
AB Laboratory demonstrations of spontaneous photoelectrochemical (PEC) solar water splitting cells are reviewed. Reported solar-to-hydrogen (STH) conversion efficiencies range from <1% to 18%. The demonstrations are categorized by the number of photovoltaic junctions employed (2 or 3), photovoltaic junction type (solid-solid or solid-liquid) and the ability of the systems to produce separated reaction product streams. Demonstrations employing two photovoltaic (PV) junctions have the highest reported efficiencies of 12.4% and 18%, which are for cells that, respectively, do and do not contain a semiconductor-liquid junction. These devices used PV components based on III-V semiconductors; recently, a number of demonstrations with >10% STH efficiency using potentially less costly materials have been reported. Device stability is a major challenge for the field, as evidenced by lifetimes of less than 24 hours in all but a few reports. No globally accepted protocol for evaluating and certifying STH efficiencies and lifetimes exists. It is our recommendation that a protocol similar to that used by the photovoltaic community be adopted so that future demonstrations of solar PEC water splitting can be compared on equal grounds.
C1 [Ager, Joel W.; Walczak, Karl A.; Sharp, Ian D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
[Ager, Joel W.; Walczak, Karl A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Shaner, Matthew R.] CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA.
[Shaner, Matthew R.] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA.
[Sharp, Ian D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Phys Biosci Div, Berkeley, CA 94720 USA.
[Ardo, Shane] Univ Calif Irvine, Dept Chem, Irvine, CA 92717 USA.
[Ardo, Shane] Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA USA.
RP Ager, JW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
EM JWAger@lbl.gov
FU Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub
through the Office of Science of the U.S. Department of Energy
[DE-SC0004993]; Department of Chemistry; School of Physical Sciences at
the University of California, Irvine; Resnick Institute
FX The authors thank Dr Eric Miller for the inspiration to compile this
review, and the members of the U.S. Department of Energy's
Photoelectrochemical Working Group and Task 35 (Renewable Hydrogen) of
the International Energy Agency's Hydrogen Implementing Agreement for
helpful comments, suggestions, and discussions, especially Heli Wang,
Keith Emery, and Tom Jaramillo. JWA, KAW, IDS, and MS were supported by
the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation
Hub, supported through the Office of Science of the U.S. Department of
Energy under Award Number DE-SC0004993. SA acknowledges support from the
Department of Chemistry and the School of Physical Sciences at the
University of California, Irvine. MS acknowledges the Resnick Institute
for Sustainability for a graduate fellowship. A summary version of this
review paper (DOI:10.2172/1209500) can be found on the working group
website
http://energy.gov/eere/fuelcells/photoelectrochemicalworking-group). The
STH efficiency tables and graph will be updated as the field progresses.
NR 109
TC 76
Z9 76
U1 47
U2 189
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 10
BP 2811
EP 2824
DI 10.1039/c5ee00457h
PG 14
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CS8PZ
UT WOS:000362351700002
ER
PT J
AU Fabian, DM
Hu, S
Singh, N
Houle, FA
Hisatomi, T
Domen, K
Osterlohf, FE
Ardo, S
AF Fabian, David M.
Hu, Shu
Singh, Nirala
Houle, Frances A.
Hisatomi, Takashi
Domen, Kazunari
Osterlohf, Frank E.
Ardo, Shane
TI Particle suspension reactors and materials for solar-driven water
splitting
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Review
ID VISIBLE-LIGHT IRRADIATION; SHUTTLE REDOX MEDIATOR; HYDROGEN EVOLUTION
PHOTOCATALYST; MODIFIED-TAON PHOTOCATALYSTS; Z-SCHEME PHOTOCATALYST;
ENERGY-CONVERSION; ELECTRON MEDIATOR; SOLID-SOLUTION; 2-STEP
PHOTOEXCITATION; TITANIUM-DIOXIDE
AB Reactors based on particle suspensions for the capture, conversion, storage, and use of solar energy as H-2 are projected to be cost-competitive with fossil fuels. In light of this, this review paper summarizes state-of-the-art particle light absorbers and cocatalysts as suspensions (photocatalysts) that demonstrate visible-light-driven water splitting on the laboratory scale. Also presented are reactor descriptions, theoretical considerations particular to particle suspension reactors, and efficiency and performance characterization metrics. Opportunities for targeted research, analysis, and development of reactor designs are highlighted.
C1 [Fabian, David M.; Ardo, Shane] Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
[Hu, Shu] CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA.
[Singh, Nirala] Univ Calif Santa Barbara, Dept Chem Engn, Santa Barbara, CA 93106 USA.
[Houle, Frances A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
[Hisatomi, Takashi; Domen, Kazunari] Univ Tokyo, Dept Chem Syst Engn, Tokyo 1138656, Japan.
[Osterlohf, Frank E.] Univ Calif Davis, Dept Chem, Davis, CA 95616 USA.
[Ardo, Shane] Univ Calif Irvine, Dept Chem Engn & Mat Sci, Irvine, CA 92697 USA.
RP Fabian, DM (reprint author), Univ Calif Irvine, Dept Chem, Irvine, CA 92697 USA.
EM ardo@uci.edu
RI Hu, Shu/B-8120-2013;
OI Osterloh, Frank /0000-0002-9288-3407
FU National Science Foundation Graduate Research Fellowship [DGE-1321846];
Office of Science of the U.S. Department of Energy [DE-SC0004993];
University of California Santa Barbara Air Products Fellowship; National
Science Foundation [EFRI-1038234, CHE - 1152250, CBET 1133099]; Japan
Society for the Promotion of Science (JSPS) [23000009]; Research
Corporation for Science Advancement; Department of Chemistry at the
University of California Irvine; School of Physical Sciences at the
University of California Irvine; U.S. Department of Energy
[DE-EE0006963]
FX The authors thank Dr. Eric Miller for the inspiration to compile this
review, and the members of the U.S. Department of Energy's
Photoelectrochemical Working Group and Task 35 (Renewable Hydrogen) of
the International Energy Agency's Hydrogen Implementing Agreement for
helpful comments, suggestions, and discussions, specifically Prof. Ryu
Abe (Kyoto University), Prof. Jason Baxter (Drexel University), Prof.
Jiming Bao (University of Houston), Prof. Dan Esposito (Columbia
University), Dr. Arnold Forman (Bio-Logic), Prof. Sophia Haussener
(Ecole polytechnique federale de Lausanne), Prof. Akihiko Kudo (Tokyo
University of Science), Dr. Kazuhiko Maeda (Tokyo Institute of
Technology), Dr. Sixto Malato (Plataforma Solar de Almeria), Dr. Steve
Reece (Sun Catalytix), and Prof. Wilson Smith (Delft University of
Technology). D.M.F. acknowledges support by the National Science
Foundation Graduate Research Fellowship under Grant No. DGE-1321846.
This material is based upon work performed by the Joint Center for
Artificial Photosynthesis, a DOE Energy Innovation Hub, as follows: work
by S.H. and F.A.H. was supported through the Office of Science of the
U.S. Department of Energy under Award No. DE-SC0004993. N.S. is
supported by the University of California Santa Barbara Air Products
Fellowship and by the National Science Foundation (EFRI-1038234). T.H.
and K.D. acknowledge financial support via a Grant-in-Aids for Specially
Promoted Research (no. 23000009) of the Japan Society for the Promotion
of Science (JSPS). F.E.O. thanks Research Corporation for Science
Advancement for a Scialog award and the National Science Foundation
under CHE - 1152250 and CBET 1133099. Any opinions, findings,
conclusions, or recommendations expressed in this material are those of
the author and do not necessarily reflect the views of the National
Science Foundation. S.A. acknowledges support from the Department of
Chemistry and the School of Physical Sciences at the University of
California Irvine and the U.S. Department of Energy under Award No.
DE-EE0006963. A summary version of this review paper
(DOI:10.2172/1179198), and associated summary tables that will be
updated as the field progresses, will be available on the working group
website
(http://energy.gov/eere/fuelcells/photoelectrochemical-working-group).
NR 171
TC 27
Z9 27
U1 32
U2 141
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 10
BP 2825
EP 2850
DI 10.1039/c5ee01434d
PG 26
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CS8PZ
UT WOS:000362351700003
ER
PT J
AU Smith, WA
Sharp, ID
Strandwitz, NC
Bisquert, J
AF Smith, Wilson A.
Sharp, Ian D.
Strandwitz, Nicholas C.
Bisquert, Juan
TI Interfacial band-edge energetics for solar fuels production
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Review
ID ORGANIC PHOTOELECTROCHEMICAL CELLS; WATER-SPLITTING PHOTOANODES;
HYDROGEN-PRODUCTION; PHOTOCHEMICAL FUNCTIONALIZATION; HEMATITE
PHOTOELECTRODES; AQUEOUS-ELECTROLYTES; SURFACE CONDUCTIVITY; SILICON
PHOTOANODES; CHARGE SEPARATION; SI(111) SURFACES
AB Photoelectrochemical (PEC) water splitting has received growing attention as a potential pathway to replace fossil fuels and produce a clean, renewable, and sustainable source of fuel. To achieve overall water splitting and the associated production of solar fuels, complex devices are needed to efficiently capture light from the sun, separate photogenerated charges, and catalyze reduction and oxidation reactions. To date, the highest performing solar fuels devices rely on multi-component systems, which introduce interfaces that can be associated with further performance loss due to thermodynamic and kinetic considerations. In this review, we identify several of the most important interfaces used in PEC water splitting, summarize methods to characterize them, and highlight approaches to mitigating associated loss mechanisms.
C1 [Smith, Wilson A.] Delft Univ Technol, Fac Sci Appl, Dept Chem Engn, Mat Energy Convers & Storage, NL-2628 BL Delft, Netherlands.
[Sharp, Ian D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
[Sharp, Ian D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Strandwitz, Nicholas C.] Lehigh Univ, Dept Mat Sci & Engn, Bethlehem, PA 18015 USA.
[Strandwitz, Nicholas C.] Lehigh Univ, Ctr Adv Mat & Nanotechnol, Bethlehem, PA 18015 USA.
[Bisquert, Juan] Univ Jaume 1, Inst Adv Mat INAM, Castellon de La Plana 12071, Spain.
[Bisquert, Juan] King Abdulaziz Univ, Fac Sci, Dept Chem, Jeddah, Saudi Arabia.
RP Smith, WA (reprint author), Delft Univ Technol, Fac Sci Appl, Dept Chem Engn, Mat Energy Convers & Storage, Julianalaan 136, NL-2628 BL Delft, Netherlands.
EM w.smith@tudelft.nl
RI Smith, Wilson/B-8626-2012; Faculty of, Sciences, KAU/E-7305-2017
OI Smith, Wilson/0000-0001-7757-5281;
FU FOM/NWO/Shell Program on CO2-neutral Fuels (Project - APPEL);
Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub
through the Office of Science of the U.S. Department of Energy
[DE-SC0004993]; Lehigh University; GeneralitatValenciana [ISIC/2012/008]
FX The authors thank Dr Eric Miller for the inspiration to compile this
review, and the members of the U.S. Department of Energy's
Photoelectrochemical Working Group and Task 35 (Renewable Hydrogen) of
the International Energy Agency's Hydrogen Implementing Agreement for
helpful comments, suggestions, and discussions, specifically Prof. Shane
Ardo, Dr John Turner, Prof. Dunwei Wang, and Prof. Shannon Boettcher.
WAS greatly acknowledges funding support from the FOM/NWO/Shell Program
on CO2-neutral Fuels (Project - APPEL). IDS was supported by
the Joint Center for Artificial Photosynthesis, a DOE Energy Innovation
Hub, supported through the Office of Science of the U.S. Department of
Energy under Award Number DE-SC0004993. NCS acknowledges start-up funds
from Lehigh University. JB thanks financial support from
GeneralitatValenciana (ISIC/2012/008). A summary version of this review
paper (DOI:10.2172/1209498), and associated summary tables that will be
updated as the field progresses, will be available on the working group
website
(http://energy.gov/eere/fuelcells/photoelectrochemical-working-group).
NR 77
TC 33
Z9 33
U1 27
U2 98
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 10
BP 2851
EP 2862
DI 10.1039/c5ee01822f
PG 12
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CS8PZ
UT WOS:000362351700004
ER
PT J
AU Esposito, DV
Baxter, JB
John, J
Lewis, NS
Moffat, TP
Ogitsu, T
O'Neil, GD
Pham, TA
Talin, AA
Velazquez, JM
Wood, BC
AF Esposito, Daniel V.
Baxter, Jason B.
John, Jimmy
Lewis, Nathan S.
Moffat, Thomas P.
Ogitsu, Tadashi
O'Neil, Glen D.
Tuan Anh Pham
Talin, A. Alec
Velazquez, Jesus M.
Wood, Brandon C.
TI Methods of photoelectrode characterization with high spatial and
temporal resolution
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Review
ID SCANNING ELECTROCHEMICAL MICROSCOPY; ATOMIC-FORCE MICROSCOPY;
DENSITY-FUNCTIONAL THEORY; 1ST-PRINCIPLES MOLECULAR-DYNAMICS;
SEMICONDUCTOR-LIQUID INTERFACES; COMPUTATIONAL MATERIALS DESIGN;
ENHANCED RAMAN-SPECTROSCOPY; SINGLE-CRYSTAL ELECTRODES; BODY
PERTURBATION-THEORY; WATER-SPLITTING SYSTEMS
AB Materials and photoelectrode architectures that are highly efficient, extremely stable, and made from low cost materials are required for commercially viable photoelectrochemical (PEC) water-splitting technology. A key challenge is the heterogeneous nature of real-world materials, which often possess spatial variation in their crystal structure, morphology, and/or composition at the nano-, micro-, or macro-scale. Different structures and compositions can have vastly different properties and can therefore strongly influence the overall performance of the photoelectrode through complex structure-property relationships. A complete understanding of photoelectrode materials would also involve elucidation of processes such as carrier collection and electrochemical charge transfer that occur at very fast time scales. We present herein an overview of a broad suite of experimental and computational tools that can be used to define the structure-property relationships of photoelectrode materials at small dimensions and on fast time scales. A major focus is on in situ scanning-probe measurement (SPM) techniques that possess the ability to measure differences in optical, electronic, catalytic, and physical properties with nano- or micro-scale spatial resolution. In situ ultrafast spectroscopic techniques, used to probe carrier dynamics involved with processes such as carrier generation, recombination, and interfacial charge transport, are also discussed. Complementing all of these experimental techniques are computational atomistic modeling tools, which can be invaluable for interpreting experimental results, aiding in materials discovery, and interrogating PEC processes at length and time scales not currently accessible by experiment. In addition to reviewing the basic capabilities of these experimental and computational techniques, we highlight key opportunities and limitations of applying these tools for the development of PEC materials.
C1 [Esposito, Daniel V.; O'Neil, Glen D.] Columbia Univ, Dept Chem Engn, New York, NY 10027 USA.
[Esposito, Daniel V.; Moffat, Thomas P.] NIST, Gaithersburg, MD 20899 USA.
[Baxter, Jason B.] Drexel Univ, Dept Chem & Biol Engn, Philadelphia, PA 19104 USA.
[John, Jimmy; Lewis, Nathan S.; Velazquez, Jesus M.] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA.
[Lewis, Nathan S.; Velazquez, Jesus M.] CALTECH, Joint Ctr Artificial Photosynth, Pasadena, CA 91125 USA.
[Ogitsu, Tadashi; Tuan Anh Pham; Wood, Brandon C.] Lawrence Livermore Natl Lab, Quantum Simulat Grp, Livermore, CA 94550 USA.
[Talin, A. Alec] Sandia Natl Labs, Livermore, CA 94551 USA.
RP Esposito, DV (reprint author), Columbia Univ, Dept Chem Engn, New York, NY 10027 USA.
EM de2300@columbia.edu
OI Baxter, Jason/0000-0001-8702-3915
FU NIST National Research Council postdoctoral Fellowship Program; Joint
Center for Artificial Photosynthesis, a DOE Energy Innovation Hub
through the Office of Science of the U.S. Department of Energy
[DE-SC0004993]; National Science Foundation [CHE-1214152]; NRC Ford
Foundation Postdoctoral Fellowship; Camille and Henry Dreyfus
Foundation; NSF [ECCS-1201957, CBET-1333649]; Fuel Cell Technologies
Program within the DOE Office of Energy Efficiency and Renewable Energy;
Lawrence Fellowship; U.S. Department of Energy, Lawrence Livermore
National Laboratory [DE-AC52-07NA27344]; U.S. DOE National Nuclear
Security Administration [DE-AC04-94AL85000]; Science of Precision
Multifunctional Nanostructures for Electrical Energy Storage (NEES), an
Energy Frontier Research Center - U.S. Department of Energy, Office of
Science, and Office of Basic Energy Sciences [DESC0001160]
FX The authors thank Dr. Eric Miller for the inspiration to compile this
review, and the members of the U.S. Department of Energy's
Photoelectrochemical Working Group and Task 35 (Renewable Hydrogen) of
the International Energy Agency's Hydrogen Implementing Agreement for
helpful comments, suggestions, and discussions. DVE acknowledges support
from the NIST National Research Council postdoctoral Fellowship Program.
JMV and NSL would like to acknowledge the Joint Center for Artificial
Photosynthesis, a DOE Energy Innovation Hub, supported through the
Office of Science of the U.S. Department of Energy under Award No.
DE-SC0004993 and the National Science Foundation Grant CHE-1214152. JMV
acknowledges support through a NRC Ford Foundation Postdoctoral
Fellowship. JJ thanks the Camille and Henry Dreyfus Foundation for
financial support through its postdoctoral fellowship program in
environmental chemistry. JBB acknowledges support from NSF ECCS-1201957
and NSF CBET-1333649. BW and TO acknowledge support from the Fuel Cell
Technologies Program within the DOE Office of Energy Efficiency and
Renewable Energy. T.A.P acknowledges support from the Lawrence
Fellowship. A portion of this work was performed under the auspices of
the U.S. Department of Energy by Lawrence Livermore National Laboratory
under Contract DE-AC52-07NA27344. Sandia is a multiprogram laboratory
operated by Sandia Corporation, a Lockheed Martin Company, for the U.S.
DOE National Nuclear Security Administration under Contract
DE-AC04-94AL85000. AAT was supported by Science of Precision
Multifunctional Nanostructures for Electrical Energy Storage (NEES), an
Energy Frontier Research Center funded by the U.S. Department of Energy,
Office of Science, and Office of Basic Energy Sciences under award
DESC0001160. A summary version of this review paper
(DOI:10.2172/1209497), and associated summary tables that will be
updated as the field progresses, will be available on the working group
website
(http://energy.gov/eere/fuelcells/photoelectrochemical-working-group).
NR 309
TC 8
Z9 8
U1 13
U2 69
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 10
BP 2863
EP 2885
DI 10.1039/c5ee00835b
PG 23
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CS8PZ
UT WOS:000362351700005
ER
PT S
AU Bollinger, DS
Karns, PR
Tan, CY
AF Bollinger, D. S.
Karns, P. R.
Tan, C. Y.
BE Kraus, W
McNeely, P
TI Reduction of Beam Current Noise in the FNAL Magnetron Ion Source
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
AB The new FNAL Injector Line with a circular dimple magnetron ion source has been operational since December of 2012. Since the new injector came on line there have been variations in the H-beam current flattop observed near the downstream end of the Linac. Several different cathode geometries including a hollow cathode suggested by Dudnikov [1] were tried. Previous studies also showed that different mixtures of hydrogen and nitrogen had an effect on beam current noise [2]. We expanded on those studies by trying mixtures ranging from (0.25% nitrogen, 99.75% hydrogen) to (3% nitrogen, 97% hydrogen). The results of these studies in our test stand will be presented in this paper.
C1 [Bollinger, D. S.; Karns, P. R.; Tan, C. Y.] Fermilab Natl Accelerator Lab, Proton Source Dept, Batavia, IL 60510 USA.
RP Bollinger, DS (reprint author), Fermilab Natl Accelerator Lab, Proton Source Dept, POB 500, Batavia, IL 60510 USA.
EM bollinger@fnal.gov; karns@fnal.gov; cytan@fnal.gov
NR 7
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
AR 070002
DI 10.1063/1.4916482
PG 7
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300074
ER
PT S
AU Dudnikov, V
Han, B
Stockli, M
Welton, R
Dudnikova, G
AF Dudnikov, V.
Han, B.
Stockli, M.
Welton, R.
Dudnikova, G.
BE Kraus, W
McNeely, P
TI Low Energy Beam Transport System Developments
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
ID ION SOURCES
AB For high brightness beam production it is important to preserve the brightness in the low energy beam transport system (LEBT) used to transport and match the ion beams to the next stage of acceleration, usually an RFQ. While electrostatic focusing can be problematic for high current beam transport, reliable electrostatic LEBT operation has been demonstrated with H- beams up to 60 mA. Now, however, it is commonly accepted that an optimal LEBT for high current accelerator applications consists of focusing solenoids with space charge compensation. Two-solenoid LEBTs are successfully used for high current (> 100 mA) proton beam transport requires the addition of a heavy gas (Xe, Kr), which causes similar to 5% of proton loss in a 1 m long LEBT. Similar Xe densities would be required to preserve low emittances of H-beams, but such gas densities cause unacceptably high H-beam losses. A short LEBT with only one short solenoid, movable for RFQ matching, can be used for reduced negative ion stripping. A strong electrostatic-focusing LEBT has been successfully adopted for transport of high current H-beams in the SNS Front End. Some modifications of such electrostatic LEBTs are expected to improve the reliable transport of intense positive and negative ion beams without greatly degrading their low emittances. We concentrate on processes that determine the beam brightness degradation and on their prevention. Proposed improvements to the SNS electrostatic LEBT are discussed.
C1 [Dudnikov, V.] Muons Inc, Batavia, IL 60510 USA.
[Han, B.; Stockli, M.; Welton, R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Dudnikova, G.] Univ Maryland, College Pk, MD USA.
[Dudnikova, G.] Inst Computat Technol SBRAS, Novosibirsk, Russia.
RP Dudnikov, V (reprint author), Muons Inc, Batavia, IL 60510 USA.
EM vadim@muonsinc.com
NR 50
TC 0
Z9 0
U1 0
U2 2
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
AR 050003
DI 10.1063/1.4916460
PG 10
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300052
ER
PT S
AU Dudnikov, V
Johnson, RP
Han, B
Murray, S
Pennisi, T
Piller, C
Santana, M
Stockli, M
Welton, R
Breitschopf, J
Dudnikova, G
AF Dudnikov, V.
Johnson, R. P.
Han, B.
Murray, S.
Pennisi, T.
Piller, C.
Santana, M.
Stockli, M.
Welton, R.
Breitschopf, J.
Dudnikova, G.
BE Kraus, W
McNeely, P
TI Ion Extraction from a Saddle Antenna RF Surface Plasma Source
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
AB Existing RF Surface Plasma Sources (SPS) for accelerators have specific efficiencies for H+ and H- ion generation around 3 to 5 mA/cm(2) per kW, where about 50 kW of RF power is typically needed for 50 mA beam current production. The Saddle Antenna (SA) SPS described here was developed to improve H- ion production efficiency and SPS reliability and availability. At low RF power, the efficiency of positive ion generation in the plasma has been improved to 200 mA/cm2 per kW of RF power at 13.56 MHz. Initial cesiation of the SPS was performed by heating cesium chromate cartridges by discharge as was done in the very first versions of the SPS. A small oven to decompose cesium compounds and alloys was developed and tested. After cesiation, the current of negative ions to the collector was increased from 1 mA to 10 mA with RF power similar to 1.5 kW in the plasma (6 mm diameter emission aperture) and up to 30 mA with similar to 4 kW RF power in the plasma and 250 Gauss longitudinal magnetic field. The ratio of electron current to negative ion current was improved from 30 to 2. Stable generation of H- beam without intensity degradation was demonstrated in the AlN discharge chamber for a long time at high discharge power in an RF SPS with an external antenna. Continuous wave (CW) operation of the SA SPS has been tested on the small test stand. The general design of the CW SA SPS is based on the pulsed version. Some modifications were made to improve the cooling and cesiation stability. The extracted collector current can be increased significantly by optimizing the longitudinal magnetic field in the discharge chamber. CW operation with negative ion extraction was tested with RF power up to 1.8 kW from the generator (similar to 1.2 kW in the plasma) with production up to Ic=7 mA. Long term operation was tested with 1.2 kW from the RF generator (similar to 0.8 kW in the plasma) with production of Ic=5 mA, Iex similar to 15 mA (Uex=8 kV, Uc=14 kV).
C1 [Dudnikov, V.; Johnson, R. P.] Muons Inc, Batavia, IL 60510 USA.
[Han, B.; Murray, S.; Pennisi, T.; Piller, C.; Santana, M.; Stockli, M.; Welton, R.] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Breitschopf, J.] Taxes Lutheran Univ, Seguin, TX 78155 USA.
[Dudnikova, G.] Univ Maryland, College Pk, MD 32611 USA.
[Dudnikova, G.] Inst Computat Technol SBRAS, Novosibirsk, Russia.
RP Dudnikov, V (reprint author), Muons Inc, Batavia, IL 60510 USA.
EM vadim@muonsinc.com
NR 21
TC 1
Z9 1
U1 1
U2 1
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
AR 070003
DI 10.1063/1.4916483
PG 9
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300075
ER
PT S
AU Dudnikov, V
Morozov, V
Dudnikov, A
AF Dudnikov, V.
Morozov, V.
Dudnikov, A.
BE Kraus, W
McNeely, P
TI Polarized He-3(-) Ion Source with Hyperfine State Selection
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
ID FINE-STRUCTURE
AB High beam polarization is essential to the scientific productivity of a collider. Polarized He-3 ions are an essential part of the nuclear physics programs at existing and future ion-ion and electron-ion colliders such as BNL's RHIC and eRHIC and JLab's ELIC. Ion sources with performance exceeding that achieved today are a key requirement for the development of these next generation high-luminosity high-polarization colliders. The development of high-intensity high-brightness arc-discharge ion sources at the Budker Institute of Nuclear Physics (BINP) has opened up an opportunity for realization of a new type of a polarized He-3(-) ion source. This report discusses a polarized He-3(-) ion source based on the large difference of extra-electron autodetachment lifetimes of the different He-3(-) ion hyperfine states. The highest momentum state of 5/2 has the largest lifetime of tau similar to 350 mu s He-3(-) ion beam composed of only the vertical bar 5/2, +/- 5/2> hyperfine states and then quenching one of the states by an RF resonant field, He-3(-) beam polarization of 90% can be achieved. Such a method of polarized He-3(-) production has been considered before; however, due to low intensities of the He+ ion sources existing at that time, it was not possible to produce any interesting intensity of polarized He-3(-) ions. The high-brightness arc-discharge ion source developed at BINP can produce a high-brightness He-3(+) beam with an intensity of up to 2 A allowing for selection of up to similar to 1-4 mA of He-3(-) ions with similar to 90% polarization. The high gas efficiency of an arc-discharge source is important due to the high cost of He-3(-) gas. Some features of such a PIS as well as prototype designs are considered. An integrated He-3(-) ion source design providing high beam polarization could be prepared using existing BNL equipment with incorporation of new designs of the 1) arc discharge plasma generator, 2) extraction system, 3) charge exchange jet, and 4) magnetic separation system.
C1 [Dudnikov, V.] Muons Inc, Batavia, IL 60510 USA.
[Morozov, V.] Jefferson Lab, Newport News, VA 23606 USA.
[Dudnikov, A.] BINP, Novosibirsk, Russia.
RP Dudnikov, V (reprint author), Muons Inc, Batavia, IL 60510 USA.
EM vadim@muonsinc.com
NR 25
TC 1
Z9 1
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
AR 070006
DI 10.1063/1.4916486
PG 8
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300078
ER
PT S
AU Han, BX
Stockli, MP
Welton, RF
Murray, SN
Pennisi, TR
Santana, M
AF Han, B. X.
Stockli, M. P.
Welton, R. F.
Murray, S. N., Jr.
Pennisi, T. R.
Santana, M.
BE Kraus, W
McNeely, P
TI Application of Optical Emission Spectroscopy for the SNS H- Ion Source
Plasma Studies
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
ID PERFORMANCE
AB The SNS H- ion source is a dual-frequency RF-driven (13.56-MHz low power continuous RF superimposed by 2-MHz high power pulsed RF with similar to 1.0 ms pulse length at 60 Hz), Cs-enhanced ion source. This paper discusses the applications of optical emission spectroscopy for the ion source plasma conditioning, cesiation, failure diagnostics, and studies of plasma build-up and outage issues.
C1 [Han, B. X.; Stockli, M. P.; Welton, R. F.; Murray, S. N., Jr.; Pennisi, T. R.; Santana, M.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
RP Han, BX (reprint author), Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
EM hanb@ornl.gov
NR 7
TC 2
Z9 2
U1 0
U2 1
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
AR 030003
DI 10.1063/1.4916430
PG 9
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300022
ER
PT S
AU Kojima, A
Hanada, M
Yoshida, M
Umeda, N
Hiratsuka, J
Kashiwagi, M
Tobari, H
Watanabe, K
Grisham, LR
AF Kojima, A.
Hanada, M.
Yoshida, M.
Umeda, N.
Hiratsuka, J.
Kashiwagi, M.
Tobari, H.
Watanabe, K.
Grisham, L. R.
CA NB Heating & Technology Grp
BE Kraus, W
McNeely, P
TI Long-pulse production of high current negative ion beam by using
actively temperature controlled plasma grid for JT-60SA negative ion
source
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
DE negative ion source; long pulse production; plasma grid
AB The temperature control system of the large-size plasma grid has been developed to realize the long pulse production of high-current negative ions for JT-60SA. By using this prototype system for the JT-60SA ion source, 15 A negative ions has been sustained for 100 s for the first time, which is three times longer than that obtained in JT-60U. In this system, a high-temperature fluorinated fluid with a high boiling point of 270 degree Celsius is circulated in the cooling channels of the plasma grids (PG) where a cesium (Cs) coverage is formed to enhance the negative ion production. Because the PG temperature control had been applied to only 10% of the extraction area previously, the prototype PG with the full extraction area (110 cm x 45 cm) was developed to increase the negative ion current in this time. In the preliminary results of long pulse productions of high-current negative ions at a Cs conditioning phase, the negative ion production was gradually degraded in the last half of 100 s pulse where the temperature of an arc chamber wall was not saturated. From the spectroscopic measurements, it was found that the Cs flux released from the wall might affect to the negative ion production, which implied the wall temperature should be kept low to control the Cs flux to the PG for the long-pulse high-current production. The obtained results of long-pulse production and the PG temperature control method contributes the design of the ITER ion source.
C1 [Kojima, A.; Hanada, M.; Yoshida, M.; Umeda, N.; Hiratsuka, J.; Kashiwagi, M.; Tobari, H.; Watanabe, K.; NB Heating & Technology Grp] Japan Atom Energy Agcy, Naka, Ibaraki 3110193, Japan.
[Grisham, L. R.] Princeton Plasma Phys Lab, Princeton, NJ 08543 USA.
RP Kojima, A (reprint author), Japan Atom Energy Agcy, 801-1 Mukoyama, Naka, Ibaraki 3110193, Japan.
NR 13
TC 1
Z9 1
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
AR 060002
DI 10.1063/1.4916471
PG 10
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300063
ER
PT S
AU Stockli, MP
Han, BX
Murray, SN
Pennisi, TR
Piller, C
Santana, M
Welton, RF
AF Stockli, Martin P.
Han, B. X.
Murray, S. N.
Pennisi, T. R.
Piller, C.
Santana, M.
Welton, R. F.
BE Kraus, W
McNeely, P
TI Recent Performance and Ignition Tests of the Pulsed SNS H- Source for
1-MW Neutron Production
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
DE Cesium; H- ions; ion source; RF ion source; multicusp ion source
AB After acquiring several reliable spare targets, SNS ramped the beam power from 850 kW to 1.4 MW, which required an increase in H- beam pulse length from 0.88 to 1.0 ms at 60 Hz. This increase initially produced slow 2-MHz power ramp-ups and, after several weeks of uninterrupted operation, it produced plasma outages every time the pulse length was raised above similar to 0.95 ms. Similar outages were previously observed towards the end of long service cycles, which were believed to indicate that the breakdown voltage of the high purity hydrogen started to exceed the induced electric fields. In 2011 the RF was reconfigured to start with 10 cycles of 1.96 MHz, which yielded the shortest H- beam rise times and apparently eliminated those plasma outages. The new, pulse-length dependent outages were eliminated by increasing the initial frequency to 1.985 MHz. However, careful frequency studies are unable to justify this frequency. In addition, the paper discusses the issues and solutions for the electron-dump voltage, which starts to sag and become unstable after several weeks of high current operation.
C1 [Stockli, Martin P.; Han, B. X.; Murray, S. N.; Pennisi, T. R.; Piller, C.; Santana, M.; Welton, R. F.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
RP Stockli, MP (reprint author), Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
EM stockli@ornl.gov
NR 2
TC 0
Z9 0
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
PG 9
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300020
ER
PT S
AU Stockli, MP
Han, BX
Murray, SN
Pennisi, TR
Piller, C
Santana, M
Welton, RF
AF Stockli, Martin P.
Han, B. X.
Murray, S. N.
Pennisi, T. R.
Piller, C.
Santana, M.
Welton, R. F.
BE Kraus, W
McNeely, P
TI Recent Performance and Ignition Tests of the pulsed SNS H- Source for
1-MW Neutron Production
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
DE Cesium; H- ions; ion source; RF ion source; multicusp ion source
AB After acquiring several reliable spare targets, SNS ramped the beam power from 850 kW to 1.4 MW, which required an increase in H- beam pulse length from 0.88 to 1.0 ms at 60 Hz. This increase initially produced slow 2-MHz power ramp-ups and, after several weeks of uninterrupted operation, it produced plasma outages every time the pulse length was raised above similar to 0.95 ms. Similar outages were previously observed towards the end of long service cycles, which were believed to indicate that the breakdown voltage of the high purity hydrogen started to exceed the induced electric fields. In 2011 the RF was reconfigured to start with 10 cycles of 1.96 MHz, which yielded the shortest H- beam rise times and apparently eliminated those plasma outages. The new, pulse-length dependent outages were eliminated by increasing the initial frequency to 1.985 MHz. However, careful frequency studies are unable to justify this frequency. In addition, the paper discusses the issues and solutions for the electron-dump voltage, which starts to sag and become unstable after several weeks of high current operation.
C1 [Stockli, Martin P.; Han, B. X.; Murray, S. N.; Pennisi, T. R.; Piller, C.; Santana, M.; Welton, R. F.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
RP Stockli, MP (reprint author), Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37831 USA.
EM stockli@ornl.gov
NR 11
TC 3
Z9 3
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
AR 030001
DI 10.1063/1.4916428
PG 9
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300019
ER
PT S
AU Welton, RF
Aleksandrov, A
Dudnikov, VG
Han, BX
Murray, SN
Pennisi, TR
Piller, M
Kang, Y
Santana, M
Stockli, MP
AF Welton, R. F.
Aleksandrov, A.
Dudnikov, V. G.
Han, B. X.
Murray, S. N.
Pennisi, T. R.
Piller, M.
Kang, Y.
Santana, M.
Stockli, M. P.
BE Kraus, W
McNeely, P
TI A Look Ahead: Status of the SNS External Antenna Ion Source and the New
RFQ Test Stand
SO FOURTH INTERNATIONAL SYMPOSIUM ON NEGATIVE IONS, BEAMS AND SOURCES (NIBS
2014)
SE AIP Conference Proceedings
LA English
DT Proceedings Paper
CT 4th International Symposium on Negative Ions, Beams and Sources (NIBS)
CY OCT 06-10, 2014
CL Max Planck Inst Plasmaphysik, Munich, GERMANY
HO Max Planck Inst Plasmaphysik
DE negative ion sources; particle accelerators; ion formation
AB The U.S. Spallation Neutron Source (SNS) now operates with similar to 1 MW of beam power to target with the near-term goal of delivering 1.4 MW. Plans are being considered to incorporate a second target station into the facility which will require similar to 2.8 MW of beam power. Presently, H- beam pulses (similar to 1 ms, 60 Hz) are produced by an RF-driven, Cs-enhanced, multi-cusp ion source which injects beam into an RFQ (Radio Frequency Quadrupole) accelerator that, in turn, feeds the SNS Linac. Currently the source/RFQ system delivers similar to 35 mA of pulsed current to the linac which is mostly sufficient for 1.4 MW operations while similar to 50 mA are needed for the second target station upgrade. This paper provides a look forward for the SNS by providing (i) the present and future SNS source/RFQ beam requirements and our plans to achieve these, (ii) a description and status of the external antenna ion source being developed for the replacement of the current internal antenna ion source, and (iii) a description and status of the newly constructed RFQ test facility.
C1 [Welton, R. F.; Aleksandrov, A.; Han, B. X.; Murray, S. N.; Pennisi, T. R.; Piller, M.; Kang, Y.; Santana, M.; Stockli, M. P.] Oak Ridge Natl Lab, Spallat Neutron Source, Oak Ridge, TN 37830 USA.
[Dudnikov, V. G.] Muons Inc, Batavia, IL 60510 USA.
RP Welton, RF (reprint author), Oak Ridge Natl Lab, Spallat Neutron Source, POB 2008, Oak Ridge, TN 37830 USA.
EM welton@ornl.gov
NR 10
TC 1
Z9 1
U1 0
U2 0
PU AMER INST PHYSICS
PI MELVILLE
PA 2 HUNTINGTON QUADRANGLE, STE 1NO1, MELVILLE, NY 11747-4501 USA
SN 0094-243X
BN 978-0-7354-1297-2
J9 AIP CONF PROC
PY 2015
VL 1655
AR 030002
DI 10.1063/1.4916429
PG 7
WC Physics, Applied; Physics, Atomic, Molecular & Chemical
SC Physics
GA BD6KD
UT WOS:000362295300021
ER
PT S
AU Gahvari, H
Gropp, W
Jordan, KE
Schulz, M
Yang, UM
AF Gahvari, Hormozd
Gropp, William
Jordan, Kirk E.
Schulz, Martin
Yang, Ulrike Meier
BE Jarvis, SA
Wright, SA
Hammond, SD
TI Algebraic Multigrid on a Dragonfly Network: First Experiences on a Cray
XC30
SO HIGH PERFORMANCE COMPUTING SYSTEMS: PERFORMANCE MODELING, BENCHMARKING,
AND SIMULATION
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 5th International Workshop on Performance Modeling, Benchmarking, and
Simulation of High Performance Computing Systems held as part of the
26th ACM/IEEE International Conference for High Performance Computing,
Networking, Storage, and Analysis
CY NOV 16-21, 2014
CL New Orleans, LA
SP Assoc Comp Machinery, IEEE, IEEE Comp soc
ID INTERPOLATION; PERFORMANCE; SOLVER
AB The Cray XC30 represents the first appearance of the dragonfly interconnect topology in a product from a major HPC vendor. The question of how well applications perform on such a machine naturally arises. We consider the performance of an algebraic multigrid solver on an XC30 and develop a performance model for its solve cycle. We use this model to both analyze its performance and guide data redistribution at runtime aimed at improving it by trading messages for increased computation. The performance modeling results demonstrate the ability of the dragonfly interconnect to avoid network contention, but speedups when using the redistribution scheme were enough to raise questions about the ability of the dragonfly topology to handle very communication-intensive applications.
C1 [Gahvari, Hormozd; Schulz, Martin; Yang, Ulrike Meier] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
[Gropp, William] Univ Illinois, Urbana, IL 61801 USA.
[Jordan, Kirk E.] IBM TJ Watson Res Ctr, Cambridge, MA 02142 USA.
RP Gahvari, H (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
EM gahvari1@llnl.gov; wgropp@illinois.edu; kjordan@us.ibm.com;
schulzm@llnl.gov; umyang@llnl.gov
OI Gropp, William/0000-0003-2905-3029
NR 20
TC 0
Z9 0
U1 0
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17248-4; 978-3-319-17247-7
J9 LECT NOTES COMPUT SC
PY 2015
VL 8966
BP 3
EP 23
DI 10.1007/978-3-319-17248-4_1
PG 21
WC Computer Science, Information Systems; Computer Science, Theory &
Methods
SC Computer Science
GA BD6QX
UT WOS:000362507700001
ER
PT S
AU Juckeland, G
Brantley, W
Chandrasekaran, S
Chapman, B
Che, S
Colgrove, M
Feng, HY
Grund, A
Henschel, R
Hwu, WMW
Li, HA
Mueller, MS
Nagel, WE
Perminov, M
Shelepugin, P
Skadron, K
Stratton, J
Titov, A
Wang, K
van Waveren, M
Whitney, B
Wienke, S
Xu, RG
Kumaran, K
AF Juckeland, Guido
Brantley, William
Chandrasekaran, Sunita
Chapman, Barbara
Che, Shuai
Colgrove, Mathew
Feng, Huiyu
Grund, Alexander
Henschel, Robert
Hwu, Wen-Mei W.
Li, Huian
Mueller, Matthias S.
Nagel, Wolfgang E.
Perminov, Maxim
Shelepugin, Pavel
Skadron, Kevin
Stratton, John
Titov, Alexey
Wang, Ke
van Waveren, Matthijs
Whitney, Brian
Wienke, Sandra
Xu, Rengan
Kumaran, Kalyan
BE Jarvis, SA
Wright, SA
Hammond, SD
TI SPEC ACCEL: A Standard Application Suite for Measuring Hardware
Accelerator Performance
SO HIGH PERFORMANCE COMPUTING SYSTEMS: PERFORMANCE MODELING, BENCHMARKING,
AND SIMULATION
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 5th International Workshop on Performance Modeling, Benchmarking, and
Simulation of High Performance Computing Systems held as part of the
26th ACM/IEEE International Conference for High Performance Computing,
Networking, Storage, and Analysis
CY NOV 16-21, 2014
CL New Orleans, LA
SP Assoc Comp Machinery, IEEE, IEEE Comp soc
DE SPEC; SPEC ACCEL; OpenCL; OpenACC; Energy measurements
ID BENCHMARK SUITE
AB Hybrid nodes with hardware accelerators are becoming very common in systems today. Users often find it difficult to characterize and understand the performance advantage of such accelerators for their applications. The SPEC High Performance Group (HPG) has developed a set of performance metrics to evaluate the performance and power consumption of accelerators for various science applications. The new benchmark comprises two suites of applications written in OpenCL and OpenACC and measures the performance of accelerators with respect to a reference platform. The first set of published results demonstrate the viability and relevance of the new metrics in comparing accelerator performance. This paper discusses the benchmark suites and selected published results in great detail.
C1 [Juckeland, Guido; Brantley, William; Chandrasekaran, Sunita; Chapman, Barbara; Che, Shuai; Colgrove, Mathew; Feng, Huiyu; Grund, Alexander; Henschel, Robert; Hwu, Wen-Mei W.; Li, Huian; Mueller, Matthias S.; Nagel, Wolfgang E.; Perminov, Maxim; Shelepugin, Pavel; Skadron, Kevin; Stratton, John; Titov, Alexey; Wang, Ke; van Waveren, Matthijs; Whitney, Brian; Wienke, Sandra; Xu, Rengan; Kumaran, Kalyan] SPEC High Performance Grp, Gainesville, FL 32609 USA.
[Juckeland, Guido; Grund, Alexander; Nagel, Wolfgang E.] Tech Univ Dresden, Ctr Informat Serv & High Performance Comp ZIH, D-01062 Dresden, Germany.
[Brantley, William; Che, Shuai; Titov, Alexey] Adv Micro Devices Inc, Sunnyvale, CA USA.
[Chandrasekaran, Sunita; Chapman, Barbara; Xu, Rengan] Univ Houston, Houston, TX USA.
[Colgrove, Mathew] NVIDIA, Santa Clara, CA USA.
[Feng, Huiyu] Silicon Graph Int Corp, Milpitas, CA USA.
[Henschel, Robert; Li, Huian] Indiana Univ, Bloomington, IN USA.
[Hwu, Wen-Mei W.; Stratton, John] Univ Illinois UIUC, Champaign, IL USA.
[Mueller, Matthias S.; Wienke, Sandra] Rhein Westfal TH Aachen, Aachen, Germany.
[Perminov, Maxim; Shelepugin, Pavel] Intel, Nizhnii Novgorod, Russia.
[Skadron, Kevin; Wang, Ke] Univ Virginia, Charlottesville, VA USA.
[Stratton, John] Colgate Univ, Hamilton, NY 13346 USA.
[van Waveren, Matthijs] Compilaflows, Toulouse, France.
[Whitney, Brian] Oracle, Redwood Shores, CA USA.
[Kumaran, Kalyan] Argonne Natl Lab, Lemont, IL USA.
RP Juckeland, G (reprint author), SPEC High Performance Grp, Gainesville, FL 32609 USA.
EM guido.juckeland@tu-dresden.de
NR 26
TC 3
Z9 3
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17248-4; 978-3-319-17247-7
J9 LECT NOTES COMPUT SC
PY 2015
VL 8966
BP 46
EP 67
DI 10.1007/978-3-319-17248-4_3
PG 22
WC Computer Science, Information Systems; Computer Science, Theory &
Methods
SC Computer Science
GA BD6QX
UT WOS:000362507700003
ER
PT S
AU Alkohlani, W
Cook, J
Siddique, N
AF Alkohlani, Waleed
Cook, Jeanine
Siddique, Nafiul
BE Jarvis, SA
Wright, SA
Hammond, SD
TI Insight into Application Performance Using Application-Dependent
Characteristics
SO HIGH PERFORMANCE COMPUTING SYSTEMS: PERFORMANCE MODELING, BENCHMARKING,
AND SIMULATION
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 5th International Workshop on Performance Modeling, Benchmarking, and
Simulation of High Performance Computing Systems held as part of the
26th ACM/IEEE International Conference for High Performance Computing,
Networking, Storage, and Analysis
CY NOV 16-21, 2014
CL New Orleans, LA
SP Assoc Comp Machinery, IEEE, IEEE Comp soc
AB Carefully crafted performance characterization can provide significant insight into application performance and can be beneficial to computer designers, compiler and application developers, and end users. To achieve all the benefits of performance characterization, the characterization must incorporate a comprehensive set of characteristics that affect performance and can be measured with minimal perturbation from the underlying micro-architecture. To this end, we advocate the use of application-dependent characteristics that allow general conclusions to be drawn about the application itself rather than its observed performance on a specific architecture. In our prior work [7], we introduced a set of application-dependent characteristics and showed that they are consistent across architectures. In this work, we present an efficient characterization methodology that incorporates a more comprehensive set of application-dependent characteristics. We also explain in detail how these characteristics can be used to reason about and gain insight into application performance. Finally, we report characterization results on SPEC MPI2007 and Mantevo benchmarks. To our knowledge, this is the first work to present application-dependent characterization results for SPEC MPI2007 and some of the new Mantevo benchmarks.
C1 [Alkohlani, Waleed; Siddique, Nafiul] New Mexico State Univ, Klipsch Sch Elect & Comp Engn, Las Cruces, NM 88003 USA.
[Cook, Jeanine] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Alkohlani, W (reprint author), New Mexico State Univ, Klipsch Sch Elect & Comp Engn, Las Cruces, NM 88003 USA.
EM wkohlani@nmsu.edu; jeacook@sandia.gov; nafiul@nmsu.edu
NR 19
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17248-4; 978-3-319-17247-7
J9 LECT NOTES COMPUT SC
PY 2015
VL 8966
BP 107
EP 128
DI 10.1007/978-3-319-17248-4_6
PG 22
WC Computer Science, Information Systems; Computer Science, Theory &
Methods
SC Computer Science
GA BD6QX
UT WOS:000362507700006
ER
PT S
AU Snyder, S
Carns, P
Jenkins, J
Harms, K
Ross, R
Mubarak, M
Carothers, C
AF Snyder, Shane
Carns, Philip
Jenkins, Jonathan
Harms, Kevin
Ross, Robert
Mubarak, Misbah
Carothers, Christopher
BE Jarvis, SA
Wright, SA
Hammond, SD
TI A Case for Epidemic Fault Detection and Group Membership in HPC Storage
Systems
SO HIGH PERFORMANCE COMPUTING SYSTEMS: PERFORMANCE MODELING, BENCHMARKING,
AND SIMULATION
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 5th International Workshop on Performance Modeling, Benchmarking, and
Simulation of High Performance Computing Systems
CY NOV 16-21, 2014
CL New Orleans, LA
SP Assoc Comp Machinery, IEEE, IEEE Comp soc
ID PROTOCOL
AB Fault response strategies are crucial to maintaining performance and availability in HPC storage systems, and the first responsibility of a successful fault response strategy is to detect failures and maintain an accurate view of group membership. This is a nontrivial problem given the unreliable nature of communication networks and other system components. As with many engineering problems, trade-offs must be made to account for the competing goals of fault detection efficiency and accuracy.
Today's production HPC services typically rely on distributed consensus algorithms and heartbeat monitoring for group membership. In this work, we investigate epidemic protocols to determine whether they would be a viable alternative. Epidemic protocols have been proposed in previous work for use in peer-to-peer systems, but they have the potential to increase scalability and decrease fault response time for HPC systems as well. We focus our analysis on the Scalable Weakly-consistent Infection-style Process Group Membership (SWIM) protocol.
We begin by exploring how the semantics of this protocol differ from those of typical HPC group membership protocols, and we discuss how storage systems might need to adapt as a result. We use existing analytical models to choose appropriate SWIM parameters for an HPC use case. We then develop a new, high-resolution parallel discrete event simulation of the protocol to confirm existing analytical models and explore protocol behavior that cannot be readily observed with analytical models. Our preliminary results indicate that the SWIM protocol is a promising alternative for group membership in HPC storage systems, offering rapid convergence, tolerance to transient network failures, and minimal network load.
C1 [Snyder, Shane; Carns, Philip; Jenkins, Jonathan; Harms, Kevin; Ross, Robert] Argonne Natl Lab, Argonne, IL 60439 USA.
[Mubarak, Misbah; Carothers, Christopher] Rensselaer Polytech Inst, Troy, NY USA.
RP Snyder, S (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM ssnyder@mcs.anl.gov; carns@mcs.anl.gov; jenkins@mcs.anl.gov;
harms@alcf.anl.gov; rross@mcs.anl.gov; mubarm@cs.rpi.edu;
chrisc@cs.rpi.edu
NR 21
TC 0
Z9 0
U1 1
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17248-4; 978-3-319-17247-7
J9 LECT NOTES COMPUT SC
PY 2015
VL 8966
BP 237
EP 248
DI 10.1007/978-3-319-17248-4_12
PG 12
WC Computer Science, Information Systems; Computer Science, Theory &
Methods
SC Computer Science
GA BD6QX
UT WOS:000362507700012
ER
PT S
AU Balaprakash, P
Gomez, LAB
Bouguerra, MS
Wild, SM
Cappello, F
Hovland, PD
AF Balaprakash, Prasanna
Gomez, Leonardo A. Bautista
Bouguerra, Mohamed-Slim
Wild, Stefan M.
Cappello, Franck
Hovland, Paul D.
BE Jarvis, SA
Wright, SA
Hammond, SD
TI Analysis of the Tradeoffs Between Energy and Run Time for Multilevel
Checkpointing
SO HIGH PERFORMANCE COMPUTING SYSTEMS: PERFORMANCE MODELING, BENCHMARKING,
AND SIMULATION
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 5th International Workshop on Performance Modeling, Benchmarking, and
Simulation of High Performance Computing Systems held as part of the
26th ACM/IEEE International Conference for High Performance Computing,
Networking, Storage, and Analysis
CY NOV 16-21, 2014
CL New Orleans, LA
SP Assoc Comp Machinery, IEEE, IEEE Comp soc
AB In high-performance computing, there is a perpetual hunt for performance and scalability. Supercomputers grow larger offering improved computational science throughput. Nevertheless, with an increase in the number of systems' components and their interactions, the number of failures and the power consumption will increase rapidly. Energy and reliability are among the most challenging issues that need to be addressed for extreme scale computing. We develop analytical models for run time and energy usage for multilevel fault-tolerance schemes. We use these models to study the tradeoff between run time and energy in FTI, a recently developed multilevel checkpoint library, on an IBM Blue Gene/Q. Our results show that energy consumed by FTI is low and the tradeoff between the run time and energy is small. Using the analytical models, we explore the impact of various system-level parameters on run time and energy tradeoffs.
C1 [Balaprakash, Prasanna; Gomez, Leonardo A. Bautista; Bouguerra, Mohamed-Slim; Wild, Stefan M.; Cappello, Franck; Hovland, Paul D.] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA.
[Balaprakash, Prasanna] Argonne Natl Lab, Leadership Comp Facil, Argonne, IL 60439 USA.
[Cappello, Franck] Univ Illinois, Champaign, IL USA.
RP Balaprakash, P (reprint author), Argonne Natl Lab, Math & Comp Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM pbalapra@anl.gov; leobago@anl.gov; medslim@anl.gov; wild@anl.gov;
cappello@anl.gov; hovland@anl.gov
RI Wild, Stefan/P-4907-2016;
OI Wild, Stefan/0000-0002-6099-2772; Bautista-Gomez,
Leonardo/0000-0002-0814-5779
NR 15
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17248-4; 978-3-319-17247-7
J9 LECT NOTES COMPUT SC
PY 2015
VL 8966
BP 249
EP 263
DI 10.1007/978-3-319-17248-4_13
PG 15
WC Computer Science, Information Systems; Computer Science, Theory &
Methods
SC Computer Science
GA BD6QX
UT WOS:000362507700013
ER
PT S
AU Lim, BP
van den Briel, M
Thiebaux, S
Bent, R
Backhaus, S
AF Lim, Boon Ping
van den Briel, Menkes
Thiebaux, Sylvie
Bent, Russell
Backhaus, Scott
BE Michel, L
TI Large Neighborhood Search for Energy Aware Meeting Scheduling in Smart
Buildings
SO INTEGRATION OF AI AND OR TECHNIQUES IN CONSTRAINT PROGRAMMING
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 12th International Conference on Integration of Artificial Intelligence
(AI) and Operations Research (OR) Techniques in Constraint Programming
(CPAIOR)
CY MAY 18-22, 2015
CL Barcelona, SPAIN
SP ACP, Google Inc, Natl ICT Australia, Catalan Assoc Artificial Intelligence, AIMMS, AMPL, ECCAI, Gurobi, Inspires
DE Smart buildings; Scheduling; Large neighborhood search; HVAC control
ID MODEL-REDUCTION; CLIMATE CONTROL; OPTIMIZATION
AB One of the main inefficiencies in building management systems is the widespread use of schedule-based control when operating heating, ventilation and air conditioning (HVAC) systems. HVAC systems typically operate on a pre-designed schedule that heats or cools rooms in the building to a set temperature even when rooms are not being used. Occupants, however, influence the thermal behavior of buildings. As a result, using occupancy information for scheduling meetings to occur at specific times and in specific rooms has significant energy savings potential. As shown in Lim et al. [15], combining HVAC control with meeting scheduling can lead to substantial improvements in energy efficiency. We extend this work and develop an approach that scales to larger problems by combining mixed integer programming (MIP) with large neighborhood search (LNS). LNS is used to destroy part of the schedule and MIP is used to repair the schedule so as to minimize energy consumption. This approach is far more effective than solving the complete problem as a MIP problem. Our results show that solutions from the LNS-based approach are up to 36% better than the MIP-based approach when both given 15 minutes.
C1 [Lim, Boon Ping; van den Briel, Menkes; Thiebaux, Sylvie] NICTA, Canberra, ACT, Australia.
[Lim, Boon Ping; van den Briel, Menkes; Thiebaux, Sylvie] Australian Natl Univ, Canberra, ACT, Australia.
[Bent, Russell; Backhaus, Scott] Los Alamos Natl Lab, Los Alamos, NM USA.
RP Lim, BP (reprint author), NICTA, Canberra, ACT, Australia.
EM boonping.lim@nicta.com
OI Backhaus, Scott/0000-0002-0344-6791
NR 24
TC 1
Z9 1
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-18008-3; 978-3-319-18007-6
J9 LECT NOTES COMPUT SC
PY 2015
VL 9075
BP 240
EP 254
DI 10.1007/978-3-319-18008-3_17
PG 15
WC Computer Science, Artificial Intelligence; Computer Science, Theory &
Methods; Operations Research & Management Science; Mathematics, Applied;
Robotics
SC Computer Science; Operations Research & Management Science; Mathematics;
Robotics
GA BD6LO
UT WOS:000362353000017
ER
PT J
AU Yao, JZ
Guo, H
Yang, XH
AF Yao, Jianzhuang
Guo, Hong
Yang, Xiaohan
TI PPCM: Combing Multiple Classifiers to Improve Protein-Protein
Interaction Prediction
SO INTERNATIONAL JOURNAL OF GENOMICS
LA English
DT Article
ID PHYLOGENETIC PROFILES; INTERACTION NETWORKS; DATABASE; COMPLEXES; YEAST
AB Determining protein-protein interaction (PPI) in biological systems is of considerable importance, and prediction of PPI has become a popular research area. Although different classifiers have been developed for PPI prediction, no single classifier seems to be able to predict PPI with high confidence. We postulated that by combining individual classifiers the accuracy of PPI prediction could be improved. We developed a method called protein-protein interaction prediction classifiers merger (PPCM), and this method combines output from two PPI prediction tools, GO2PPI and Phyloprof, using Random Forests algorithm. The performance of PPCM was tested by area under the curve (AUC) using an assembled Gold Standard database that contains both positive and negative PPI pairs. Our AUC test showed that PPCM significantly improved the PPI prediction accuracy over the corresponding individual classifiers. We found that additional classifiers incorporated into PPCM could lead to further improvement in the PPI prediction accuracy. Furthermore, cross species PPCM could achieve competitive and even better prediction accuracy compared to the single species PPCM. This study established a robust pipeline for PPI prediction by integrating multiple classifiers using Random Forests algorithm. This pipeline will be useful for predicting PPI in nonmodel species.
C1 [Yao, Jianzhuang; Guo, Hong] Univ Tennessee, Dept Biochem & Cellular & Mol Biol, Knoxville, TN 37996 USA.
[Yang, Xiaohan] Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
RP Yang, XH (reprint author), Oak Ridge Natl Lab, Biosci Div, Oak Ridge, TN 37831 USA.
EM yangx@ornl.gov
RI Yang, Xiaohan/A-6975-2011
OI Yang, Xiaohan/0000-0001-5207-4210
FU Department of Energy, Office of Science [DESC0008834]; U.S. Department
of Energy [DE-AC05-00OR22725]
FX The authors wish to thank G. A. Tuskan and T. J. Tschaplinski for
providing edits and constructive comments. This research was supported
by the Department of Energy, Office of Science, Genomic Science Program
(under Award no. DESC0008834). Oak Ridge National Laboratory is managed
by UT-Battelle, LLC for the U.S. Department of Energy (under Contract
no. DE-AC05-00OR22725).
NR 44
TC 0
Z9 0
U1 1
U2 3
PU HINDAWI LTD
PI LONDON
PA ADAM HOUSE, 3RD FLR, 1 FITZROY SQ, LONDON, WIT 5HE, ENGLAND
SN 2314-436X
EI 2314-4378
J9 INT J GENOMICS
JI Int. J. Genomics
PY 2015
AR 608042
DI 10.1155/2015/608042
PG 7
WC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology;
Genetics & Heredity
SC Biochemistry & Molecular Biology; Biotechnology & Applied Microbiology;
Genetics & Heredity
GA CT2TA
UT WOS:000362655600001
ER
PT J
AU Blostein, JJ
Estrada, J
Tartaglione, A
Haro, MS
Moroni, GF
Cancelo, G
AF Blostein, J. J.
Estrada, J.
Tartaglione, A.
Haro, M. Sofo
Moroni, G. F.
Cancelo, G.
TI Development of a novel neutron detection technique by using a boron
layer coating a Charge Coupled Device
SO JOURNAL OF INSTRUMENTATION
LA English
DT Article
DE Neutron detectors (cold, thermal, fast neutrons); Instrumentation for
neutron sources; Inspection with neutrons; Beam-line instrumentation
(beam position and profile monitors; beam-intensity monitors; bunch
length monitors)
ID HIGHLY-ENRICHED URANIUM; MICROCHANNEL PLATES; SPATIAL-RESOLUTION; COLD
NEUTRON; EFFICIENCY; CCDS; SILICON; INTERROGATION; RADIOGRAPHY;
EXISTENCE
AB This article describes the design features and the first test measurements obtained during the installation of a novel high resolution 2D neutron detection technique. The technique proposed in this work consists of a boron layer (enriched in B-10) placed on a scientific Charge Coupled Device (CCD). After the nuclear reaction B-10 (n, alpha)Li-7, the CCD detects the emitted charge particles thus obtaining information on the neutron absorption position. The above-mentioned ionizing particles, with energies in the range 0.5-5.5MeV, produce a plasma effect in the CCD which is recorded as a circular spot. This characteristic circular shape, as well as the relationship observed between the spot diameter and the charge collected, is used for the event recognition, allowing the discrimination of undesirable gamma events. We present the first results recently obtained with this technique, which has the potential to perform neutron tomography investigations with a spatial resolution better than that previously achieved. Numerical simulations indicate that the spatial resolution of this technique will be about 15 mu m, and the intrinsic detection efficiency for thermal neutrons will be about 3%. We compare the proposed technique with other neutron detection techniques and analyze its advantages and disadvantages.
C1 [Blostein, J. J.; Tartaglione, A.; Haro, M. Sofo] Inst Balseiro UNCuyo, Ctr Atom Bariloche, San Carlos De Bariloche, Rio Negro, Argentina.
[Blostein, J. J.; Tartaglione, A.; Haro, M. Sofo; Moroni, G. F.] Consejo Nacl Invest Cient & Tecn, Buenos Aires, DF, Argentina.
[Estrada, J.; Cancelo, G.] Fermilab Natl Accelerator Lab, Dept Energy, Batavia, IL 60510 USA.
[Moroni, G. F.] Univ Nacl Sur, Buenos Aires, DF, Argentina.
RP Blostein, JJ (reprint author), Inst Balseiro UNCuyo, Ctr Atom Bariloche, Av Bustillo 9500,R8402AGP, San Carlos De Bariloche, Rio Negro, Argentina.
EM jeronimo@cab.cnea.gov.ar
FU ANPCyT (Argentina) [PICT 2011-0534]; CONICET (Argentina) [PIP 2011-0552]
FX We acknowledge Gregory Derylo, Kevin Kuk and Heman Caese for technical
support at Fermilab (U.S.A.), and Marcelo Miller, Luis Capararo and
Yamil Moreira for the borate aluminium plate preparation at CNEA
(Argentina). This work was partially supported by ANPCyT (Argentina)
under project PICT 2011-0534 and by CONICET (Argentina) under the
project PIP 2011-0552.
NR 45
TC 4
Z9 4
U1 1
U2 5
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 1748-0221
J9 J INSTRUM
JI J. Instrum.
PD JAN
PY 2015
VL 10
AR P01006
DI 10.1088/1748-0221/10/01/P01006
PG 14
WC Instruments & Instrumentation
SC Instruments & Instrumentation
GA CS7KG
UT WOS:000362261900047
ER
PT J
AU Deng, B
Liu, C
Chen, J
Chen, K
Gong, D
Guo, D
Hou, S
Huang, D
Li, X
Liu, T
Teng, PK
Xiang, AC
Xu, H
You, Y
Ye, J
AF Deng, B.
Liu, C.
Chen, J.
Chen, K.
Gong, D.
Guo, D.
Hou, S.
Huang, D.
Li, X.
Liu, T.
Teng, P-K.
Xiang, A. C.
Xu, H.
You, Y.
Ye, J.
TI JTAG-based remote configuration of FPGAs over optical fibers
SO JOURNAL OF INSTRUMENTATION
LA English
DT Article; Proceedings Paper
CT Topical Workshop on Electronics for Particle Physics
CY SEP 22-26, 2014
CL Aix en Provence, FRANCE
DE Radiation-hard electronics; Front-end electronics for detector readout;
Detector control systems (detector and experiment monitoring and
slow-control systems, architecture, hardware, algorithms, databases)
AB In this paper, a remote FPGA-configuration method based on JTAG extension over optical fibers is presented. The method takes advantage of commercial components and ready-to-use software such as iMPACT and does not require any hardware or software development. The method combines the advantages of the slow remote JTAG configuration and the fast local flash memory configuration. The method has been verified successfully and used in the Demonstrator of Liquid-Argon Trigger Digitization Board (LTDB) for the ATLAS liquid argon calorimeter Phase-I trigger upgrade. All components on the FPGA side are verified to meet the radiation tolerance requirements.
C1 [Deng, B.] Hubei Polytech Univ, Sch Elect & Elect Informat Engn, Huangshi 435003, Hubei, Peoples R China.
[Deng, B.; Liu, C.; Gong, D.; Guo, D.; Li, X.; Liu, T.; Xiang, A. C.; Ye, J.] So Methodist Univ, Dept Phys, Dallas, TX 75275 USA.
[Chen, J.; Huang, D.; You, Y.] So Methodist Univ, Dept Elect Engn, Dallas, TX 75275 USA.
[Chen, J.; Huang, D.] Univ Houston, Dept Elect Engn, Houston, TX 77004 USA.
[Chen, K.; Xu, H.] Brookhaven Natl Lab, Dept Phys, Upton, NY 11973 USA.
[Guo, D.] Univ Sci & Technol China, Dept Modern Phys, Hefei 230026, Anhui, Peoples R China.
[Hou, S.; Teng, P-K.] Acad Sinica, Inst Phys, Taipei 11529, Taiwan.
[Li, X.] Cent China Normal Univ, Dept Phys, Wuhan 430079, Hubei, Peoples R China.
RP Liu, T (reprint author), So Methodist Univ, Dept Phys, Dallas, TX 75275 USA.
EM tliu@mail.smu.edu
FU US-ATLAS RD program; US Department of Energy [DE-FG02-04ER1299];
National Science Council in Taiwan; Hubei Provincial Natural Science
Foundation of China [2014CFC1093]
FX This work is supported by US-ATLAS R&D program for the upgrade of the
LHC, the US Department of Energy Grant DE-FG02-04ER1299, National
Science Council in Taiwan, and Hubei Provincial Natural Science
Foundation of China (Grant Number 2014CFC1093). The authors would like
to express the deepest appreciation to Ms. Tanya Herrera, Dr. Steve
Wender, and Dr. Ron Nelson from the LANSCE of Los Alamos National
Laboratory, Dr. Hucheng Chen, Dr. James Kierstead, and Dr. Helio Takai
from Brookhaven National Laboratory, Dr. Mike Wirthlin from Young Braham
University, Dr. Ethan Casio from Massachusetts General Hospital for
beneficial discussions and kind help during the irradiation tests.
NR 23
TC 0
Z9 0
U1 6
U2 8
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 1748-0221
J9 J INSTRUM
JI J. Instrum.
PD JAN
PY 2015
VL 10
AR C01050
DI 10.1088/1748-0221/10/01/C01050
PG 9
WC Instruments & Instrumentation
SC Instruments & Instrumentation
GA CS7KG
UT WOS:000362261900037
ER
PT J
AU Guo, D
Liu, C
Chen, J
Chramowicz, J
Gong, D
Hou, S
Huang, D
Jin, G
Li, X
Liu, T
Prosser, A
Teng, PK
Ye, J
Zhou, Y
You, Y
Xiang, AC
Liang, H
AF Guo, D.
Liu, C.
Chen, J.
Chramowicz, J.
Gong, D.
Hou, S.
Huang, D.
Jin, G.
Li, X.
Liu, T.
Prosser, A.
Teng, P. K.
Ye, J.
Zhou, Y.
You, Y.
Xiang, A. C.
Liang, H.
TI The VCSEL-based array optical transmitter (ATx) development towards
120-Gbps link for collider detector: development update
SO JOURNAL OF INSTRUMENTATION
LA English
DT Article; Proceedings Paper
CT Topical Workshop on Electronics for Particle Physics
CY SEP 22-26, 2014
CL Aix en Provence, FRANCE
DE Optical detector readout concepts; Radiation-hard electronics; Front-end
electronics for detector readout; Lasers
AB A compact radiation-tolerant array optical transmitter module (ATx) is developed to provide data transmission up to 10Gbps per channel with 12 parallel channels for collider detector applications. The ATx integrates a Vertical Cavity Surface-Emitting Laser (VCSEL) array and driver circuitry for electrical to optical conversion, an edge warp substrate for the electrical interface and a micro-lens array for the optical interface. This paper reports the continuing development of the ATx custom package. A simple, high-accuracy and reliable active-alignment method for the optical coupling is introduced. The radiation-resistance of the optoelectronic components is evaluated and the inclusion of a custom-designed array driver is discussed.
C1 [Guo, D.; Jin, G.; Zhou, Y.; Liang, H.] Univ Sci & Technol China, State Key Lab Particle Detect & Elect, Hefei 230026, Anhui, Peoples R China.
[Guo, D.; Liu, C.; Gong, D.; Li, X.; Liu, T.; Ye, J.; Xiang, A. C.] So Methodist Univ, Dept Phys, Dallas, TX 75275 USA.
[Chen, J.; Huang, D.; You, Y.] So Methodist Univ, Dept Elect Engn, Dallas, TX 75275 USA.
[Chen, J.] Univ Houston, Dept Elect Engn, Houston, TX 77004 USA.
[Chramowicz, J.; Prosser, A.] Fermilab Natl Accelerator Lab, Real Time Syst Engn Dept, Batavia, IL 60510 USA.
[Hou, S.; Teng, P. K.] Acad Sinica, Inst Phys, Taipei 11529, Taiwan.
[Li, X.] Cent China Normal Univ, Dept Phys, Wuhan 430079, Hubei, Peoples R China.
RP Liang, H (reprint author), Univ Sci & Technol China, State Key Lab Particle Detect & Elect, Hefei 230026, Anhui, Peoples R China.
EM simonlh@ustc.edu.cn
FU US Department of Energy
FX This work is supported by the US Department of Energy Collider Detector
Research and Development (CDRD) data link program. The authors also
would like to thank Jee Libres and Alvin Goats of VLISP, Michael Wiesner
of ULM and Alan Ugolini of US Conec for informative discussions.
NR 7
TC 1
Z9 1
U1 6
U2 9
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 1748-0221
J9 J INSTRUM
JI J. Instrum.
PD JAN
PY 2015
VL 10
AR C01034
DI 10.1088/1748-0221/10/01/C01034
PG 9
WC Instruments & Instrumentation
SC Instruments & Instrumentation
GA CS7KG
UT WOS:000362261900021
ER
PT J
AU Nagaitsev, S
Prost, L
Shemyakin, A
AF Nagaitsev, S.
Prost, L.
Shemyakin, A.
TI Fermilab 4.3 MeV electron cooler
SO JOURNAL OF INSTRUMENTATION
LA English
DT Article
DE Accelerator Subsystems and Technologies; Accelerator Applications
AB The Recycler Electron Cooler (REC) was the first cooler working at a relativistic energy (gamma = 9.5). It was successfully developed in 1995-2004 and was in operation at Fermilab in 2005-2011, providing cooling of antiprotons in the Recycler ring. After introducing the physics of electron cooling and the REC system, this paper describes measurements carried out to tune the electron beam and optimize its cooling properties. In particular, we discuss the cooling strategy adopted for maximizing the collider integrated luminosity.
C1 [Nagaitsev, S.; Prost, L.; Shemyakin, A.] Fermilab Natl Accelerator Lab, Batavia, IL 60510 USA.
RP Prost, L (reprint author), Fermilab Natl Accelerator Lab, POB 500, Batavia, IL 60510 USA.
EM lprost@fnal.gov
FU United States Department of Energy [DE-AC02-07CH11359]
FX Fermilab is operated by Fermi Research Alliance, LLC under Contract No.
DE-AC02-07CH11359 with the United States Department of Energy.
NR 11
TC 0
Z9 0
U1 2
U2 2
PU IOP PUBLISHING LTD
PI BRISTOL
PA TEMPLE CIRCUS, TEMPLE WAY, BRISTOL BS1 6BE, ENGLAND
SN 1748-0221
J9 J INSTRUM
JI J. Instrum.
PD JAN
PY 2015
VL 10
AR T01001
DI 10.1088/1748-0221/10/01/T01001
PG 11
WC Instruments & Instrumentation
SC Instruments & Instrumentation
GA CS7KG
UT WOS:000362261900053
ER
PT J
AU Giera, B
Zepeda-Ruiz, LA
Pascall, AJ
Kuntz, JD
Spadaccini, CM
Weisgraber, TH
AF Giera, Brian
Zepeda-Ruiz, Luis A.
Pascall, Andrew J.
Kuntz, Joshua D.
Spadaccini, Christopher M.
Weisgraber, Todd H.
TI Mesoscale Particle-Based Model of Electrophoresis
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID DEPOSITION; SUSPENSIONS; SIMULATION; DYNAMICS; KINETICS; LIQUIDS; MOTION
AB We develop and evaluate a semi-empirical particle-based model of electrophoresis using extensive mesoscale simulations. We parameterize the model. using only measurable quantities from a broad set of colloidal suspensions with properties that span the experimentally relevant regime. With sufficient sampling, simulated diffusivities and electrophoretic velocities match predictions of the ubiquitous Stokes-Einstein and Henry equations, respectively. This agreement holds for non-polar and aqueous solvents or ionic liquid colloidal suspensions under a wide range of applied electric fields. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Giera, Brian; Zepeda-Ruiz, Luis A.; Pascall, Andrew J.; Kuntz, Joshua D.; Spadaccini, Christopher M.; Weisgraber, Todd H.] Lawrence Livermore Natl Lab, Ctr Micro & Nanotechnol, Livermore, CA 94551 USA.
RP Giera, B (reprint author), Lawrence Livermore Natl Lab, Ctr Micro & Nanotechnol, POB 5508, Livermore, CA 94551 USA.
EM giera1@llnl.gov; zepedaruiz1@llnl.gov
OI Pascall, Andrew/0000-0002-7933-8690
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 46
TC 1
Z9 1
U1 3
U2 23
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 11
BP D3030
EP D3035
DI 10.1149/2.0161511jes
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CT2HG
UT WOS:000362622000006
ER
PT J
AU Jin, SM
Pham, VH
Dickerson, JH
Brochu, M
AF Jin, Sumin
Viet Hung Pham
Dickerson, James H.
Brochu, Mathieu
TI Interfacial Development of Electrophoretically Deposited Graphene Oxide
Films on Al Alloys
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ALUMINUM-ALLOY; FABRICATION; COMPOSITES; NANOSHEETS; ACIDS
AB Sustained adhesion between a film and its substrate is critical for electronic device and coating applications. Interfacial development between electrophoretically deposited graphene oxide films on Al 1100 and Al 5052 alloys were investigated using FT-IR and XPS depth profiling techniques. The results suggest metal ion permeation from the substrates into deposited graphene oxide films. The interface between the films and the substrates were primarily composed of Al-O-C bonds from oxygen-containing defects on graphene oxide plane rather than the expected formation of Al-C bonds. Films were heat treated at 150 degrees C and underwent a partial removal of oxygen-bearing groups. Peak shifts in Al 2p XPS spectra and change in Al ion distribution through out the film suggested change in chemical bond between Al and O upon heat and indicated that Al-O bond is the major influence in forming adhesive bond between the graphene oxide films and the Al alloy substrates. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Jin, Sumin; Brochu, Mathieu] McGill Univ, Dept Mat Engn, REGAL Aluminum Res Ctr, Montreal, PQ, Canada.
[Viet Hung Pham; Dickerson, James H.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Dickerson, James H.] Brown Univ, Dept Phys, Providence, RI 02912 USA.
RP Jin, SM (reprint author), McGill Univ, Dept Mat Engn, REGAL Aluminum Res Ctr, Montreal, PQ, Canada.
EM Mathieu.brochu@mail.mcgill.ca
OI Dickerson, James/0000-0001-9636-6303
FU Fonds de Recherche - Nature et Technologies (FQRNT); Aluminium Research
Centre - REGAL; U.S. Department of Energy, Office of Basic Energy
Sciences [DE-SC0012704]
FX Author thank Fonds de Recherche - Nature et Technologies (FQRNT) and
Aluminium Research Centre - REGAL for their financial supports. Research
was carried out in part at the Center for Functional Nanomaterials,
Brookhaven National Laboratory, which is supported by the U.S.
Department of Energy, Office of Basic Energy Sciences, under Contract
No. DE-SC0012704.
NR 27
TC 0
Z9 0
U1 1
U2 7
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 11
BP D3025
EP D3029
DI 10.1149/2.0121511jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CT2HG
UT WOS:000362622000005
ER
PT J
AU Krejci, AJ
Garcia, AM
Pham, VH
Sun, SH
Dickerson, JH
AF Krejci, Alex J.
Garcia, Adriana-Mendoza
Viet Hung Pham
Sun, Shouheng
Dickerson, James H.
TI Comparing Highly Ordered Monolayers of Nanoparticles Fabricated Using
Electrophoretic Deposition: Cobalt Ferrite Nanoparticles versus Iron
Oxide Nanoparticles
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID CDSE NANOCRYSTAL FILMS; SUPERLATTICES; MEDIA
AB Ordered assemblies of nanoparticles remain challenging to fabricate, yet could open the door to many potential applications of nanomaterials. Here, we demonstrate that locally ordered arrays of nanoparticles, using electrophoretic deposition, can be extended to produce long-range order among the constituents. Voronoi tessellations along with multiple statistical analyses show dramatic increases in order compared with previously reported assemblies formed through electric field-assisted assembly. Based on subsequent physical measurements of the nanoparticles and the deposition system, the underlying mechanisms that generate increased order are inferred. (C) The Author(s) 2015. Published by ECS.
C1 [Krejci, Alex J.] SUNY Korea, Dept Mech Engn, Inchon 406840, South Korea.
[Krejci, Alex J.] SUNY Korea, Dept Comp Sci, Inchon 406840, South Korea.
[Krejci, Alex J.] SUNY Stony Brook, Dept Mech Engn, Stony Brook, NY 11794 USA.
[Garcia, Adriana-Mendoza; Sun, Shouheng] Brown Univ, Dept Chem, Providence, RI 02912 USA.
[Viet Hung Pham; Dickerson, James H.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Dickerson, James H.] Brown Univ, Dept Phys, Providence, RI 02912 USA.
RP Krejci, AJ (reprint author), SUNY Korea, Dept Mech Engn, Inchon 406840, South Korea.
EM jdickerson@bnl.gov
OI Dickerson, James/0000-0001-9636-6303
FU United States National Science Foundation [DMR-1054161, DMR-1361068];
Center for Functional Nanomaterials, a U.S. DOE Office of Science
Facility, at Brookhaven National Laboratory [DE-SC0012704]
FX This research was supported by the United States National Science
Foundation Awards DMR-1054161 and DMR-1361068. This research used
resources of the Center for Functional Nanomaterials, which is a U.S.
DOE Office of Science Facility, at Brookhaven National Laboratory under
Contract No. DE-SC0012704.
NR 31
TC 1
Z9 1
U1 6
U2 13
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 11
BP D3036
EP D3039
DI 10.1149/2.0171511jes
PG 4
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CT2HG
UT WOS:000362622000007
ER
PT J
AU Dickerson, JH
Boccaccini, AR
AF Dickerson, J. H.
Boccaccini, A. R.
TI Introduction to Focus Issue on Electrophoretic Deposition
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Editorial Material
C1 [Dickerson, J. H.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Boccaccini, A. R.] Univ Erlangen Nurnberg, Dept Mat Sci & Engn, D-91058 Erlangen, Germany.
RP Dickerson, JH (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
EM jdickerson@bnl.gov; aldo.boccaccini@ww.uni-erlangen.de
RI Boccaccini, Aldo/C-7905-2013
NR 0
TC 0
Z9 0
U1 0
U2 6
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 11
BP Y9
EP Y9
DI 10.1149/2.0251511jes
PG 1
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CT2HG
UT WOS:000362622000001
ER
PT S
AU Sabne, A
Sakdhnagool, P
Lee, S
Vetter, JS
AF Sabne, Amit
Sakdhnagool, Putt
Lee, Seyong
Vetter, Jeffrey S.
BE Brodman, J
Tu, P
TI Evaluating Performance Portability of OpenACC
SO LANGUAGES AND COMPILERS FOR PARALLEL COMPUTING (LCPC 2014)
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 27th International Workshop on Languages and Compilers for Parallel
Computing (LCPC)
CY SEP 15-17, 2014
CL Intel Corp, Hillsboro, OR
SP Parasol Lab, A & M Univ
HO Intel Corp
DE OpenACC; Performance portability; High performance computing
AB Accelerator-based heterogeneous computing is gaining momentum in High Performance Computing arena. However, the increased complexity of the accelerator architectures demands more generic, high-level programming models. OpenACC is one such attempt to tackle the problem. While the abstraction endowed by OpenACC offers productivity, it raises questions on its portability. This paper evaluates the performance portability obtained by OpenACC on twelve OpenACC programs on NVIDIA CUDA, AMD GCN, and Intel MIC architectures. We study the effects of various compiler optimizations and OpenACC program settings on these architectures to provide insights into the achieved performance portability.
C1 [Sabne, Amit; Sakdhnagool, Putt] Purdue Univ, W Lafayette, IN 47907 USA.
[Lee, Seyong; Vetter, Jeffrey S.] Oak Ridge Natl Lab, Oak Ridge, TN USA.
[Vetter, Jeffrey S.] Georgia Inst Technol, Atlanta, GA 30332 USA.
RP Sabne, A (reprint author), Purdue Univ, W Lafayette, IN 47907 USA.
EM asabne@purdue.edu; psakdhna@purdue.edu; lees2@ornl.gov; vetter@ornl.gov
NR 10
TC 1
Z9 1
U1 1
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17473-0; 978-3-319-17472-3
J9 LECT NOTES COMPUT SC
PY 2015
VL 8967
BP 51
EP 66
DI 10.1007/978-3-319-17473-0_4
PG 16
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods
SC Computer Science
GA BD6QP
UT WOS:000362494500004
ER
PT S
AU Shrestha, S
Manzano, J
Marquez, A
Feo, J
Gao, GR
AF Shrestha, Sunil
Manzano, Joseph
Marquez, Andres
Feo, John
Gao, Guang R.
BE Brodman, J
Tu, P
TI Jagged Tiling for Intra-tile Parallelism and Fine-Grain Multithreading
SO LANGUAGES AND COMPILERS FOR PARALLEL COMPUTING (LCPC 2014)
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 27th International Workshop on Languages and Compilers for Parallel
Computing (LCPC)
CY SEP 15-17, 2014
CL Intel Corp, Hillsboro, OR
SP Parasol Lab, A & M Univ
HO Intel Corp
ID AFFINE SCHEDULING PROBLEM; EFFICIENT SOLUTIONS; TIME
AB In this paper, we have developed a novel methodology that takes into consideration multithreaded many-core designs to better utilize memory/processing resources and improve memory residence on tileable applications. It takes advantage of polyhedral analysis and transformation in the form of PLUTO [6], combined with a highly optimized fine grain tile runtime to exploit parallelism at all levels. The main contributions of this paper include the introduction of multi-hierarchical tiling techniques that increases intra tile parallelism; and a data-flow inspired runtime library that allows the expression of parallel tiles with an efficient synchronization registry. Our current implementation shows performance improvements on an Intel Xeon Phi board up to 32.25% against instances produced by state-of-the-art compiler frameworks for selected stencil applications.
C1 [Shrestha, Sunil; Gao, Guang R.] Univ Delaware, CAPSL, Newark, DE 19716 USA.
[Manzano, Joseph; Marquez, Andres; Feo, John] Pacific NW Natl Lab, Richland, WA 99354 USA.
RP Shrestha, S (reprint author), Univ Delaware, CAPSL, Newark, DE 19716 USA.
EM sunil@udel.edu; joseph.manzano@pnnl.gov; andres.marquez@pnnl.gov;
john.feo@pnnl.gov; ggao@capsl.udel.edu
NR 26
TC 1
Z9 1
U1 0
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17473-0; 978-3-319-17472-3
J9 LECT NOTES COMPUT SC
PY 2015
VL 8967
BP 161
EP 175
DI 10.1007/978-3-319-17473-0_11
PG 15
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods
SC Computer Science
GA BD6QP
UT WOS:000362494500011
ER
PT B
AU Stolz, CJ
AF Stolz, Christopher J.
BE Ristau, D
TI High-Power Coatings for NIR Lasers
SO LASER-INDUCED DAMAGE IN OPTICAL MATERIALS
LA English
DT Article; Book Chapter
ID INTERNAL-REFLECTION MICROSCOPY; INDUCED DAMAGE; OPTICAL COATINGS;
MULTILAYER MIRRORS; ELECTRIC-FIELD; THIN-FILMS; 1064 NM;
THERMOMECHANICAL MODEL; INTERFACIAL DAMAGE; DIELECTRIC MIRRORS
C1 Lawrence Livermore Natl Lab, Livermore, CA 95377 USA.
RP Stolz, CJ (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 95377 USA.
NR 98
TC 0
Z9 0
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-7217-8; 978-1-4398-7216-1
PY 2015
BP 385
EP 409
PG 25
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BD4NB
UT WOS:000360921900015
ER
PT B
AU Shinn, M
AF Shinn, Michelle
BE Ristau, D
TI Free-Electron Lasers
SO LASER-INDUCED DAMAGE IN OPTICAL MATERIALS
LA English
DT Article; Book Chapter
ID OPTICS; OPERATION; MIRRORS; DAMAGE
C1 Thomas Jefferson Natl Accelerator Facil, Accelerator Div Management Dept, Newport News, VA 23606 USA.
RP Shinn, M (reprint author), Thomas Jefferson Natl Accelerator Facil, Accelerator Div Management Dept, Newport News, VA 23606 USA.
NR 21
TC 0
Z9 0
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-7217-8; 978-1-4398-7216-1
PY 2015
BP 501
EP 511
PG 11
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BD4NB
UT WOS:000360921900019
ER
PT J
AU Segad, M
Cabane, B
Jonsson, B
AF Segad, M.
Cabane, B.
Jonsson, Bo
TI Reactivity, swelling and aggregation of mixed-size silicate
nanoplatelets
SO NANOSCALE
LA English
DT Article
ID X-RAY-SCATTERING; SMALL-ANGLE; MONTE-CARLO; QUANTITATIVE-ANALYSIS;
NA-MONTMORILLONITE; TACTOID FORMATION; CLAY; PARTICLES; MICROSCOPY;
PLATELETS
AB Montmorillonite is a key ingredient in a number of technical applications. However, little is known regarding the microstructure and the forces between silicate platelets. The size of montmorillonite platelets from different natural sources can vary significantly. This has an influence on their swelling behavior in water as well as in salt solutions, particularly when tactoid formation occurs, that is when divalent counterions are present in the system. A tactoid consists of a limited number of platelets aggregated in a parallel arrangement with a constant separation. The tactoid size increases with platelet size and with very small nanoplatelets, similar to 30 nm, no tactoids are observed irrespectively of the platelet origin and concentration of divalent ions. The formation and dissociation of tactoids seem to be reversible processes. A large proportion of small nanoplatelets in a mixed-size system affects the tactoid formation, reduces the aggregation number and increases the extra-lamellar swelling in the system.
C1 [Segad, M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
[Cabane, B.] ESPCI, F-75231 Paris 5, France.
[Jonsson, Bo] Lund Univ, Ctr Chem, Theoret Chem, S-22100 Lund, Sweden.
RP Segad, M (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
EM MSegadMeehdi@lbl.gov
FU Swedish Research Council through the Linnaeus grant Organizing Molecular
Matter; Swedish Nuclear Fuel and Waste Management Company (SKB); Royal
Physiographic Society of Lund (KFS)
FX This study was financed by the Swedish Research Council through the
Linnaeus grant Organizing Molecular Matter and supported by the Swedish
Nuclear Fuel and Waste Management Company (SKB). M. Segad gratefully
acknowledges the Royal Physiographic Society of Lund (KFS) for a number
of grants including the Birgit and Hellmuth Hertz'. M. Segad also wants
to express his appreciation to Z. Kaleh for joining the beamtime at MAX
IV Laboratory. S. Kaufhold is thanked for kindly supplying the Bavarian
and Slovakian clays. Bo Jonsson wants to express his appreciation for
the interesting discussions with the personnel at ClayTech, Lund. This
work is dedicated to Torbjorn Akesson who passed away.
NR 31
TC 2
Z9 2
U1 4
U2 11
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2040-3364
EI 2040-3372
J9 NANOSCALE
JI Nanoscale
PY 2015
VL 7
IS 39
BP 16290
EP 16297
DI 10.1039/c5nr04615g
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CS8PQ
UT WOS:000362350700020
PM 26376952
ER
PT J
AU Raymond, KN
AF Raymond, Kenneth N.
TI The structure determination of uranocene and the first COT lanthanide
complexes
SO NEW JOURNAL OF CHEMISTRY
LA English
DT Editorial Material
ID ELECTRONIC-STRUCTURE
AB This paper results from my introductory talk at the symposium "Frontiers of Organo-f-Element Chemistry.'' Although my active research in organoactinide and -lanthanide chemistry ended early in my career, it led to an interest in actinide coordination chemistry that continues to this day; I am a member of the actinide research group of the Chemical Sciences Division of the Lawrence Berkeley National Laboratory. My remarks will be somewhat personal and are intended to provide a perspective on the history of this field, but I hope to connect it to what has become a new and very active area of research; this class of compounds is now associated with what are essentially quantum confined multiconfigurational molecules.
C1 [Raymond, Kenneth N.] Univ Calif Berkeley, Berkeley, CA 94720 USA.
[Raymond, Kenneth N.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Raymond, KN (reprint author), Univ Calif Berkeley, Berkeley, CA 94720 USA.
EM raymond@socrates.berkeley.edu
NR 10
TC 1
Z9 1
U1 4
U2 8
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1144-0546
EI 1369-9261
J9 NEW J CHEM
JI New J. Chem.
PY 2015
VL 39
IS 10
BP 7540
EP 7543
DI 10.1039/c5nj00533g
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CS8RE
UT WOS:000362355200003
ER
PT S
AU Sultan, M
Ahmed, M
Wahr, J
Yan, E
Emil, MK
AF Sultan, Mohamed
Ahmed, Mohamed
Wahr, John
Yan, Eugene
Emil, Mustafa Kemal
BE Lakshmi, V
Alsdorf, D
Anderson, M
Biancamaria, S
Cosh, M
Entin, J
Huffman, G
Kustas, W
VanOevelen, P
Painter, T
Parajka, J
Rodell, M
Rudiger, C
TI Monitoring Aquifer Depletion from Space: Case Studies from the Saharan
and Arabian Aquifers
SO REMOTE SENSING OF THE TERRESTRIAL WATER CYCLE
SE Geophysical Monograph Book Series
LA English
DT Proceedings Paper
CT AGU Chapman Conference on Remote Sensing of the Terrestrial Water Cycle
CY FEB 19-22, 2012
CL Kona, HI
ID CLIMATE EXPERIMENT; GRAVITY RECOVERY; FOSSIL AQUIFERS; MODERN RECHARGE;
GRACE DATA; RED-SEA; GROUNDWATER; SYSTEM; WATER; GULF
C1 [Sultan, Mohamed; Ahmed, Mohamed; Emil, Mustafa Kemal] Western Michigan Univ, Dept Geosci, Kalamazoo, MI 49008 USA.
[Ahmed, Mohamed] Suez Canal Univ, Fac Sci, Dept Geol, Ismailia, Egypt.
[Wahr, John] Univ Colorado, Dept Phys, Boulder, CO 80309 USA.
[Yan, Eugene] Argonne Natl Lab, Environm Sci Davison, Argonne, IL 60439 USA.
RP Sultan, M (reprint author), Western Michigan Univ, Dept Geosci, Kalamazoo, MI 49008 USA.
NR 65
TC 1
Z9 1
U1 0
U2 2
PU AMER GEOPHYSICAL UNION
PI WASHINGTON
PA 2000 FLORIDA AVE NW, WASHINGTON, DC 20009 USA
SN 0065-8448
BN 978-1-118-87208-6; 978-1-118-87203-1
J9 GEOPHYS MONOGR SER
PY 2015
VL 206
BP 349
EP 366
PG 18
WC Meteorology & Atmospheric Sciences; Remote Sensing; Water Resources
SC Meteorology & Atmospheric Sciences; Remote Sensing; Water Resources
GA BD6QR
UT WOS:000362499000021
ER
PT J
AU Goldberg, N
Leyffer, S
AF Goldberg, Noam
Leyffer, Sven
TI AN ACTIVE-SET METHOD FOR SECOND-ORDER CONIC-CONSTRAINED QUADRATIC
PROGRAMMING
SO SIAM JOURNAL ON OPTIMIZATION
LA English
DT Article
DE conically constrained quadratic program; projected gradient method
ID GRADIENT PROJECTION METHOD; SQP METHOD; CONVERGENCE
AB We consider the minimization of a convex quadratic objective subject to second-order cone constraints. This problem generalizes the well-studied bound-constrained quadratic programming (QP) problem. We propose a new two-phase method: in the first phase a projected-gradient method is used to quickly identify the active set of cones, and in the second-phase Newton's method is applied to rapidly converge given the subsystem of active cones. Computational experiments confirm that the conically constrained QP is solved more efficiently by our method than by a specialized conic optimization solver and more robustly than by general nonlinear programming solvers.
C1 [Goldberg, Noam] Bar Ilan Univ, Dept Management, Ramat Gan, Israel.
[Leyffer, Sven] Argonne Natl Lab, MCS Div, Argonne, IL 60439 USA.
RP Goldberg, N (reprint author), Bar Ilan Univ, Dept Management, Ramat Gan, Israel.
EM noam.goldberg@biu.ac.il; leyffer@mcs.anl.gov
FU U.S. Department of Energy, Office of Science, Advanced Scientific
Computing Research [DE-AC02-06CH11357]; U.S. Department of Energy
[DE-FG02-05ER25694]; Argonne, U.S. Department of Energy Office of
Science laboratory [DE-AC02-06CH11357]
FX The authors were supported by the U.S. Department of Energy, Office of
Science, Advanced Scientific Computing Research, under contract
DE-AC02-06CH11357 and by the U.S. Department of Energy through grant
DE-FG02-05ER25694. The submitted manuscript was created by UChicago
Argonne, LLC, Operator of Argonne National Laboratory ("Argonne").
Argonne, a U.S. Department of Energy Office of Science laboratory, is
operated under contract DE-AC02-06CH11357. The U.S. government retains
for itself, and others acting on its behalf, a paid-up nonexclusive,
irrevocable worldwide license in said article to reproduce, prepare
derivative works, distribute copies to the public, and perform publicly
and display publicly, by or on behalf of the government.
NR 29
TC 2
Z9 2
U1 0
U2 0
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1052-6234
EI 1095-7189
J9 SIAM J OPTIMIZ
JI SIAM J. Optim.
PY 2015
VL 25
IS 3
BP 1455
EP 1477
DI 10.1137/140958025
PG 23
WC Mathematics, Applied
SC Mathematics
GA CS9NP
UT WOS:000362418100010
ER
PT S
AU Xu, J
Yoo, SJ
Yu, DT
Huang, H
Huang, D
Heiser, J
Kalb, P
AF Xu, Jin
Yoo, Shinjae
Yu, Dantong
Huang, Hao
Huang, Dong
Heiser, John
Kalb, Paul
BE Cao, T
Lim, EP
Zhou, ZH
Ho, TB
Cheung, D
Motoda, H
TI A Stochastic Framework for Solar Irradiance Forecasting Using Condition
Random Field
SO ADVANCES IN KNOWLEDGE DISCOVERY AND DATA MINING, PART I
SE Lecture Notes in Artificial Intelligence
LA English
DT Proceedings Paper
CT 19th Pacific-Asia Conference on Knowledge Discovery and Data Mining
(PAKDD)
CY MAY 19-22, 2015
CL John Neumann Inst, Ho Chi Minh City, VIETNAM
SP Air Force Off Sci Res, Asian Off Aerosp Res and Dev, Japan Adv Inst Sci & Technol, Univ Technol, Univ Sci, Vietnam Natl Univ, Univ Informat Technol
HO John Neumann Inst
DE Conditional random field; Stochastic model; Solar forecasting
ID UC SAN-DIEGO; SKY IMAGER
AB Solar irradiance volatility is a major concern in integrating solar energy micro-grids to the mainstream energy power grid. Accounting for such fluctuations is challenging even with supplier coordination and smart-grid structure implementation. Short-term solar irradiance forecasting is one of the crucial components for maintaining a constant and reliable power output. We propose a novel stochastic solar prediction framework using Conditional Random Fields. The proposed model utilizes features extracted from both cloud images taken by Total Sky Imagers and historical statistics to synergistically reduce the prediction error by 25-40% in terms of MAE in 1-5 minute forecast experiments over the baseline methods.
C1 [Xu, Jin; Huang, Hao] SUNY Stony Brook, Stony Brook, NY 11794 USA.
[Yoo, Shinjae; Yu, Dantong; Huang, Dong; Heiser, John; Kalb, Paul] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Xu, J (reprint author), SUNY Stony Brook, Stony Brook, NY 11794 USA.
EM jin.xu@stonybrooke.edu; sjyoo@bnl.gov; dtyu@bnl.gov;
hao.huang@stonybrooke.edu; dhuang@bnl.gov; heiser@bnl.gov; kalb@bnl.gov
NR 19
TC 2
Z9 2
U1 0
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-18038-0; 978-3-319-18037-3
J9 LECT NOTES ARTIF INT
PY 2015
VL 9077
BP 511
EP 524
DI 10.1007/978-3-319-18038-0_40
PG 14
WC Computer Science, Artificial Intelligence; Computer Science, Information
Systems; Computer Science, Theory & Methods
SC Computer Science
GA BD5YX
UT WOS:000361910400040
ER
PT J
AU Garimella, SVB
Ibrahim, YM
Webb, IK
Ipsen, AB
Chen, TC
Tolmachev, AV
Baker, ES
Anderson, GA
Smith, RD
AF Garimella, Sandilya V. B.
Ibrahim, Yehia. M.
Webb, Ian K.
Ipsen, Andreas B.
Chen, Tsung-Chi
Tolmachev, Aleksey V.
Baker, Erin S.
Anderson, Gordon A.
Smith, Richard D.
TI Ion manipulations in structures for lossless ion manipulations (SLIM):
computational evaluation of a 90 degrees turn and a switch
SO ANALYST
LA English
DT Article
ID CYCLOTRON MOBILITY SPECTROMETRY; FLIGHT MASS-SPECTROMETRY; FUNNEL TRAP;
SENSITIVITY; RESOLUTION; INTERFACE; DYNAMICS
AB The process of redirecting ions through 90 degrees turns and 'tee' switches utilizing Structures for Lossless Ion Manipulations (SLIM) was evaluated at 4 Torr pressure using SIMION simulations and theoretical methods. The nature of pseudo-potential in SLIM-tee structures has also been explored. Simulations show that 100% transmission efficiency in SLIM devices can be achieved with guard electrode voltages lower than similar to 10 V. The ion plume width in these conditions is similar to 1.6 mm while at lower guard voltages lead to greater plume widths. Theoretical calculations show marginal loss of ion mobility resolving power (<5%) during ion turn due to the finite plume widths (i.e. race track effect). More robust SLIM designs that reduce the race track effect while maximizing ion transmission are also reported. In addition to static turns, the dynamic switching of ions into orthogonal channels was also evaluated both using SIMION ion trajectory simulations and experimentally. Simulations and theoretical calculations were in close agreement with experimental results and were used to develop more refined SLIM designs.
C1 [Garimella, Sandilya V. B.; Ibrahim, Yehia. M.; Webb, Ian K.; Ipsen, Andreas B.; Chen, Tsung-Chi; Tolmachev, Aleksey V.; Baker, Erin S.; Anderson, Gordon A.; Smith, Richard D.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
RP Smith, RD (reprint author), Pacific NW Natl Lab, Div Biol Sci, POB 999, Richland, WA 99352 USA.
EM rds@pnnl.gov
RI Smith, Richard/J-3664-2012
OI Smith, Richard/0000-0002-2381-2349
FU Department of Energy Office of Biological and Environmental Research
Genome Sciences Program under Pan-Omics program; National Institutes of
Health (NIH) NIGMS [P41 GM103493]; Laboratory Directed Research and
Development (LDRD) program at the Pacific Northwest National Laboratory;
DOE [DE-AC05-76RL0 1830]
FX Portions of this research were supported by the Department of Energy
Office of Biological and Environmental Research Genome Sciences Program
under the Pan-Omics program, by the National Institutes of Health (NIH)
NIGMS grant P41 GM103493, and by the Laboratory Directed Research and
Development (LDRD) program at the Pacific Northwest National Laboratory.
The authors would like to acknowledge Mr William Karnesky for
discussions on data processing. Work was performed in the Environmental
Molecular Sciences Laboratory (EMSL), a DOE national scientific user
facility at the Pacific Northwest National Laboratory (PNNL) in Richland
WA. PNNL is operated by Battelle for the DOE under Contract
DE-AC05-76RL0 1830.
NR 27
TC 6
Z9 6
U1 3
U2 10
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0003-2654
EI 1364-5528
J9 ANALYST
JI Analyst
PY 2015
VL 14
IS 20
BP 6845
EP 6852
DI 10.1039/c5an00844a
PG 8
WC Chemistry, Analytical
SC Chemistry
GA CS7RT
UT WOS:000362283600009
ER
PT J
AU Zhang, X
Ibrahim, YM
Chen, TC
Kyle, JE
Norheim, RV
Monroe, ME
Smith, RD
Baker, ES
AF Zhang, Xing
Ibrahim, Yehia M.
Chen, Tsung-Chi
Kyle, Jennifer E.
Norheim, Randolph V.
Monroe, Matthew E.
Smith, Richard D.
Baker, Erin S.
TI Enhancing biological analyses with three dimensional field asymmetric
ion mobility, low field drift tube ion mobility and mass spectrometry
(mu FAIMS/IMS-MS) separations
SO ANALYST
LA English
DT Article
ID GAS; HELIUM; CONFORMERS; PROTEOMICS; PEPTIDES
AB Multidimensional high throughput separations are ideal for analyzing distinct ion characteristics simultaneously in one analysis. We report on the first evaluation of a platform coupling a high speed field asymmetric ion mobility spectrometry microchip (mu FAIMS) with drift tube ion mobility and mass spectrometry (IMS-MS). The mu FAIMS/IMS-MS platform was used to analyze biological samples and simultaneously acquire multidimensional FAIMS compensation fields, IMS drift times, and accurate ion masses for the detected features. These separations thereby increased the overall measurement separation power, resulting in greater information content and more complete characterization of the complex samples. The separation conditions were optimized for sensitivity and resolving power by the selection of gas compositions and pressures in the FAIMS and IMS separation stages. The resulting performance provided three dimensional separations, benefitting both broad complex mixture studies and targeted analyses by improving isomeric separations and allowing detection of species obscured by interfering peaks.
C1 [Zhang, Xing; Ibrahim, Yehia M.; Chen, Tsung-Chi; Kyle, Jennifer E.; Norheim, Randolph V.; Monroe, Matthew E.; Smith, Richard D.; Baker, Erin S.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
RP Baker, ES (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
EM erin.baker@pnnl.gov
RI Smith, Richard/J-3664-2012
OI Smith, Richard/0000-0002-2381-2349
FU National Institute of Environmental Health Sciences of the NIH
[R01ES022190]; National Institute of General Medical Sciences [P41
GM103493]; Laboratory Directed Research and Development Program at
Pacific Northwest National Laboratory; U.S. Department of Energy Office
of Biological and Environmental Research Genome Sciences Program under
Pan-omics program; DOE [DE-AC05-76RL0 1830]
FX Portions of this research were supported by grants from the National
Institute of Environmental Health Sciences of the NIH (R01ES022190),
National Institute of General Medical Sciences (P41 GM103493), the
Laboratory Directed Research and Development Program at Pacific
Northwest National Laboratory, and the U.S. Department of Energy Office
of Biological and Environmental Research Genome Sciences Program under
the Pan-omics program. This work was performed in the W. R. Wiley
Environmental Molecular Sciences Laboratory (EMSL), a DOE national
scientific user facility at the Pacific Northwest National Laboratory
(PNNL). PNNL is operated by Battelle for the DOE under contract
DE-AC05-76RL0 1830.
NR 44
TC 3
Z9 3
U1 0
U2 5
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0003-2654
EI 1364-5528
J9 ANALYST
JI Analyst
PY 2015
VL 14
IS 20
BP 6955
EP 6963
DI 10.1039/c5an00897b
PG 9
WC Chemistry, Analytical
SC Chemistry
GA CS7RT
UT WOS:000362283600021
ER
PT S
AU Peng, JJ
Li, HX
Liu, YZ
Juan, LR
Jiang, QH
Wang, YD
Chen, J
AF Peng, Jiajie
Li, Hongxiang
Liu, Yongzhuang
Juan, Liran
Jiang, Qinghua
Wang, Yadong
Chen, Jin
BE Harrison, R
Li, Y
Mandoiu, I
TI InteGO2: A Web Tool for Measuring and Visualizing Gene Semantic
Similarities Using Gene Ontology
SO BIOINFORMATICS RESEARCH AND APPLICATIONS (ISBRA 2015)
SE Lecture Notes in Bioinformatics
LA English
DT Proceedings Paper
CT 11th International Symposium on Bioinformatics Research and Applications
(ISBRA)
CY JUN 07-10, 2015
CL Norfolk, VA
ID FUNCTIONAL SIMILARITY
C1 [Peng, Jiajie; Li, Hongxiang; Liu, Yongzhuang; Wang, Yadong] Harbin Inst Technol, Sch Comp Sci & Technol, Harbin 150006, Peoples R China.
[Juan, Liran; Jiang, Qinghua] Harbin Inst Technol, Sch Life Sci & Technol, Harbin 150006, Peoples R China.
[Chen, Jin] Michigan State Univ, MSU DOE Plant Res Lab, E Lansing, MI 48824 USA.
[Chen, Jin] Michigan State Univ, Dept Comp Sci & Engn, E Lansing, MI 48824 USA.
RP Wang, YD (reprint author), Harbin Inst Technol, Sch Comp Sci & Technol, Harbin 150006, Peoples R China.
RI Peng, Jiajie/C-7776-2016
NR 11
TC 1
Z9 1
U1 0
U2 2
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-19048-8; 978-3-319-19047-1
J9 LECT N BIOINFORMAT
JI Lect. Notes Bioinforma.
PY 2015
VL 9096
BP 431
EP 432
PG 2
WC Biochemical Research Methods; Computer Science, Information Systems;
Mathematical & Computational Biology
SC Biochemistry & Molecular Biology; Computer Science; Mathematical &
Computational Biology
GA BD6CC
UT WOS:000362026100043
ER
PT B
AU Ramanathan, M
Darling, SB
AF Ramanathan, Muruganathan
Darling, Seth B.
BE Thomas, S
Grohens, Y
Jyotishkumar, P
TI Optical Microscopy (Polarized, Interference, and Phase-Contrast
Microscopy) and Confocal Microscopy
SO CHARACTERIZATION OF POLYMER BLENDS: MISCIBILITY, MORPHOLOGY AND
INTERFACES, VOLS 1 AND 2
LA English
DT Article; Book Chapter
ID IN-VITRO HYDROLYSIS; POLYMER BLENDS; SPHERULITIC STRUCTURE; CRYSTALLINE
POLYMERS; POLY(EPSILON-CAPROLACTONE) BLENDS; POLYMORPHIC
CRYSTALLIZATION; ENANTIOMERIC POLY(LACTIDE)S; ISOTACTIC POLYPROPYLENE;
MECHANICAL-PROPERTIES; FINE-STRUCTURE
C1 [Ramanathan, Muruganathan] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Darling, Seth B.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
RP Ramanathan, M (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, One Bethel Valley Rd, Oak Ridge, TN 37831 USA.
NR 100
TC 1
Z9 1
U1 1
U2 1
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-64560-2; 978-3-527-33153-6
PY 2015
BP 523
EP 550
PG 28
WC Polymer Science
SC Polymer Science
GA BD3ZZ
UT WOS:000360379600016
ER
PT J
AU McCorquodale, P
Ullrich, PA
Johansen, H
Colella, P
AF McCorquodale, Peter
Ullrich, Paul A.
Johansen, Hans
Colella, Phillip
TI AN ADAPTIVE MULTIBLOCK HIGH-ORDER FINITE-VOLUME METHOD FOR SOLVING THE
SHALLOW-WATER EQUATIONS ON THE SPHERE
SO COMMUNICATIONS IN APPLIED MATHEMATICS AND COMPUTATIONAL SCIENCE
LA English
DT Article
DE high order; finite-volume method; cubed sphere; shallow-water equations;
adaptive mesh refinement
ID DISCONTINUOUS GALERKIN METHOD; CUBED-SPHERE; DYNAMICAL CORE; ATMOSPHERE
MODEL; TEST SET; GRIDS; FORMULATION; APPROXIMATIONS; INTEGRATION;
TRANSPORT
AB We present a high-order finite-volume approach for solving the shallow-water equations on the sphere, using multiblock grids on the cubed sphere. This approach combines a Runge-Kutta time discretization with a fourth-order-accurate spatial discretization and includes adaptive mesh refinement and refinement in time. Results of tests show fourth-order convergence for the shallow-water equations as well as for advection in a highly deformational flow. Hierarchical adaptive mesh refinement allows solution error to be achieved that is comparable to that obtained with uniform resolution of the most refined level of the hierarchy but with many fewer operations.
C1 [McCorquodale, Peter; Johansen, Hans; Colella, Phillip] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
[Ullrich, Paul A.] Univ Calif Davis, Dept Land Air & Water Resources, Davis, CA 95616 USA.
RP McCorquodale, P (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, 1 Cyclotron Rd,MS 50A1148, Berkeley, CA 94720 USA.
EM pwmccorquodale@lbl.gov; paullrich@ucdavis.edu; hjohansen@lbl.gov;
pcolella@lbl.gov
RI Ullrich, Paul/E-9350-2015
OI Ullrich, Paul/0000-0003-4118-4590
FU Office of Science, Office of Advanced Scientific Computing Research, of
the United States Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the Director, Office of Science, Office of
Advanced Scientific Computing Research, of the United States Department
of Energy under Contract Number DE-AC02-05CH11231.
NR 63
TC 5
Z9 5
U1 3
U2 6
PU MATHEMATICAL SCIENCE PUBL
PI BERKELEY
PA UNIV CALIFORNIA, DEPT MATHEMATICS, BERKELEY, CA 94720-3840 USA
SN 1559-3940
EI 2157-5452
J9 COMM APP MATH COM SC
JI Commun. Appl. Math. Comput. Sci.
PY 2015
VL 10
IS 2
BP 121
EP 162
DI 10.2140/camcos.2015.10.121
PG 42
WC Mathematics, Applied; Physics, Mathematical
SC Mathematics; Physics
GA CS5DX
UT WOS:000362097900002
ER
PT J
AU Nonaka, A
Sun, YF
Bell, JB
Donev, A
AF Nonaka, Andy
Sun, Yifei
Bell, John B.
Donev, Aleksandar
TI LOW MACH NUMBER FLUCTUATING HYDRODYNAMICS OF BINARY LIQUID MIXTURES
SO COMMUNICATIONS IN APPLIED MATHEMATICS AND COMPUTATIONAL SCIENCE
LA English
DT Article
DE fluctuating hydrodynamics; binary mixtures; giant fluctuations; Stokes
solver; low Mach flow
AB Continuing on our previous work (A. Donev, A. Nonaka, Y. Sun, T. G. Fai, A. L. Garcia and J. B. Bell, Comm. App. Math. and Comp. Sci. 9 (2014), no. 1, 47-105), wewe develop semi-implicit numerical methods for solving low Mach number fluctuating hydrodynamic equations appropriate for modeling diffusive mixing in isothermal mixtures of fluids with different densities and transport coefficients. We treat viscous dissipation implicitly using a recently developed variable-coefficient Stokes solver (M. Cai, A. J. Nonaka, J. B. Bell, B. E. Griffith and A. Donev, Commun. Comput. Phys. 16 (2014), no. 5, 1263-1297). This allows us to increase the time step size significantly for low Reynolds number flows with large Schmidt numbers compared to our earlier explicit temporal integrator. Also, unlike most existing deterministic methods for low Mach number equations, our methods do not use a fractional time-step approach in the spirit of projection methods, thus avoiding splitting errors and giving full second-order deterministic accuracy even in the presence of boundaries for a broad range of Reynolds numbers including steady Stokes flow. We incorporate the Stokes solver into two time-advancement schemes, where the first is suitable for inertial flows and the second is suitable for the overdamped limit (viscous-dominated flows), in which inertia vanishes and the fluid motion can be described by a steady Stokes equation. We also describe how to incorporate advanced higher-order Godunov advection schemes in the numerical method, allowing for the treatment of (very) large Peclet number flows with a vanishing mass diffusion coefficient. We incorporate thermal fluctuations in the description in both the inertial and overdamped regimes. We validate our algorithm with a series of stochastic and deterministic tests. Finally, we apply our algorithms to model the development of giant concentration fluctuations during the diffusive mixing of water and glycerol, and compare numerical results with experimental measurements. We find good agreement between the two, and observe propagative (nondiffusive) modes at small wavenumbers (large spatial scales), not reported in published experimental measurements of concentration fluctuations in fluid mixtures. Our work forms the foundation for developing low Mach number fluctuating hydrodynamics methods for miscible multispecies mixtures of chemically reacting fluids.
C1 [Nonaka, Andy; Bell, John B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, Berkeley, CA 94720 USA.
[Sun, Yifei; Donev, Aleksandar] NYU, Courant Inst Math Sci, New York, NY 10012 USA.
RP Nonaka, A (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Ctr Computat Sci & Engn, 1 Cyclotron Rd,MS 50A-1148, Berkeley, CA 94720 USA.
EM AJNonaka@lbl.gov; yifei@cims.nyu.edu; jbbell@lbl.gov;
donev@courant.nyu.edu
FU U.S. Department of Energy Office of Science, Office of Advanced
Scientific Computing Research, Applied Mathematics program
[DE-SC0008271, DE-AC02-05CH11231]; National Science Foundation
[DMS-1115341]
FX We would like to thank Fabrizio Croccolo and Alberto Vailati for sharing
their experimental data on water-glycerol mixing, as well as numerous
informative discussions. This material is based upon work supported by
the U.S. Department of Energy Office of Science, Office of Advanced
Scientific Computing Research, Applied Mathematics program under Award
Number DE-SC0008271 and under contract No. DE-AC02-05CH11231. Additional
support for A. Donev was provided by the National Science Foundation
under grant DMS-1115341.
NR 0
TC 4
Z9 4
U1 1
U2 1
PU MATHEMATICAL SCIENCE PUBL
PI BERKELEY
PA UNIV CALIFORNIA, DEPT MATHEMATICS, BERKELEY, CA 94720-3840 USA
SN 1559-3940
EI 2157-5452
J9 COMM APP MATH COM SC
JI Commun. Appl. Math. Comput. Sci.
PY 2015
VL 10
IS 2
BP 163
EP 204
DI 10.2140/camcos.2015.10.163
PG 42
WC Mathematics, Applied; Physics, Mathematical
SC Mathematics; Physics
GA CS5DX
UT WOS:000362097900003
ER
PT J
AU Morzfeld, M
Tu, XM
Wilkening, J
Chorin, AJ
AF Morzfeld, Matthias
Tu, Xuemin
Wilkening, Jon
Chorin, Alexandre J.
TI PARAMETER ESTIMATION BY IMPLICIT SAMPLING
SO COMMUNICATIONS IN APPLIED MATHEMATICS AND COMPUTATIONAL SCIENCE
LA English
DT Article
DE importance sampling; implicit sampling; Markov chain Monte Carlo
ID STOCHASTIC NEWTON MCMC; DATA ASSIMILATION; PARTICLE FILTERS; INVERSE
PROBLEMS; MODELS; NOISE
AB Implicit sampling is a weighted sampling method that is used in data assimilation to sequentially update state estimates of a stochastic model based on noisy and incomplete data. Here we apply implicit sampling to sample the posterior probability density of parameter estimation problems. The posterior probability combines prior information about the parameter with information from a numerical model, e.g., a partial differential equation (PDE), and noisy data. The result of our computations are parameters that lead to simulations that are compatible with the data. We demonstrate the usefulness of our implicit sampling algorithm with an example from subsurface flow. For an efficient implementation, we make use of multiple grids, BFGS optimization coupled to adjoint equations, and Karhunen-Loeve expansions for dimensional reduction. Several difficulties of Markov chain Monte Carlo methods, e.g., estimation of burn-in times or correlations among the samples, are avoided because the implicit samples are independent.
C1 [Morzfeld, Matthias; Wilkening, Jon; Chorin, Alexandre J.] Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA.
[Morzfeld, Matthias; Wilkening, Jon; Chorin, Alexandre J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Tu, Xuemin] Univ Kansas, Dept Math, Lawrence, KS 66045 USA.
RP Morzfeld, M (reprint author), Univ Calif Berkeley, Dept Math, Evans Hall, Berkeley, CA 94720 USA.
EM mmo@math.lbl.gov; xtu@math.ku.edu; wilken@math.berkeley.edu;
chorin@math.lbl.gov
FU U.S. Department of Energy, Office of Science, Office of Advanced
Scientific Computing Research, Applied Mathematics program
[DE-AC02005CH11231]; National Science Foundation [DMS-0955078,
DMS-1115759, DMS-1217065, DMS-1419069]
FX This material is based upon work supported by the U.S. Department of
Energy, Office of Science, Office of Advanced Scientific Computing
Research, Applied Mathematics program under contract DE-AC02005CH11231
and by the National Science Foundation under grants DMS-0955078,
DMS-1115759, DMS-1217065, and DMS-1419069.
NR 43
TC 2
Z9 2
U1 5
U2 12
PU MATHEMATICAL SCIENCE PUBL
PI BERKELEY
PA UNIV CALIFORNIA, DEPT MATHEMATICS, BERKELEY, CA 94720-3840 USA
SN 1559-3940
EI 2157-5452
J9 COMM APP MATH COM SC
JI Commun. Appl. Math. Comput. Sci.
PY 2015
VL 10
IS 2
BP 205
EP 225
DI 10.2140/camcos.2015.10.205
PG 21
WC Mathematics, Applied; Physics, Mathematical
SC Mathematics; Physics
GA CS5DX
UT WOS:000362097900004
ER
PT J
AU Popov, B
Tomov, V
AF Popov, Bojan
Tomov, Vladimir
TI CENTRAL SCHEMES FOR MEAN FIELD GAMES
SO COMMUNICATIONS IN MATHEMATICAL SCIENCES
LA English
DT Article
DE mean field games; central schemes
ID HAMILTON-JACOBI EQUATIONS; SCALAR CONSERVATION-LAWS; NONOSCILLATORY
SCHEMES; NUMERICAL-METHODS; CONVERGENCE; APPROXIMATIONS
AB Mean field type models have been recently introduced and analyzed by Lasry and Lions. They describe a limiting behavior of stochastic differential games as the number of players tends to infinity. Numerical methods for the approximation of such models have been developed by Achdou, Camilli, Capuzzo-Dolcetta, Gueant, and others. Efficient algorithms for such problems require special efforts and so far all methods introduced have been first order accurate. In this manuscript we design a second order accurate numerical method for time dependent Mean Field Games. The discretization is based on central schemes which are widely used in hyperbolic conservation laws.
C1 [Popov, Bojan] Texas A&M Univ, Dept Math, College Stn, TX 77843 USA.
[Tomov, Vladimir] Lawrence Livermore Natl Lab, Ctr Appl Sci Comp, Livermore, CA 94551 USA.
RP Popov, B (reprint author), Texas A&M Univ, Dept Math, 3368 TAMU, College Stn, TX 77843 USA.
EM popov@math.tamu.edu; tomov2@llnl.gov
FU National Science Foundation [DMS-1217262]; Air Force Office of
Scientific Research, USAF [FA99550-12-0358]; U.S. Department of Energy
by Lawrence Livermore National Laboratory [DE-AC52-07NA27344,
LLNL-JRNL-674319]
FX This research was supported in part by the National Science Foundation
grant DMS-1217262 and by the Air Force Office of Scientific Research,
USAF, under grant/contract FA99550-12-0358.; This work performed under
the auspices of the U.S. Department of Energy by Lawrence Livermore
National Laboratory under Contract DE-AC52-07NA27344, LLNL-JRNL-674319.
NR 22
TC 0
Z9 0
U1 1
U2 3
PU INT PRESS BOSTON, INC
PI SOMERVILLE
PA PO BOX 43502, SOMERVILLE, MA 02143 USA
SN 1539-6746
J9 COMMUN MATH SCI
JI Commun. Math. Sci.
PY 2015
VL 13
IS 8
BP 2177
EP 2194
DI 10.4310/CMS.2015.v13.n8.a9
PG 18
WC Mathematics, Applied
SC Mathematics
GA CS4LF
UT WOS:000362046600009
ER
PT J
AU Porter, ML
Jimenez-Martinez, J
Martinez, R
McCulloch, Q
Carey, JW
Viswanathan, HS
AF Porter, Mark L.
Jimenez-Martinez, Joaquin
Martinez, Ricardo
McCulloch, Quinn
Carey, J. William
Viswanathan, Hari S.
TI Geo-material microfluidics at reservoir conditions for subsurface energy
resource applications
SO LAB ON A CHIP
LA English
DT Article
ID ON-A-CHIP; NEAR-MISCIBLE GAS; POROUS-MEDIA; OIL-RECOVERY; PORE-SCALE;
INTERFACIAL-TENSION; 2-PHASE FLOW; TEMPERATURE CONDITIONS; WELLBORE
INTEGRITY; ELEVATED PRESSURES
AB Microfluidic investigations of flow and transport in porous and fractured media have the potential to play a significant role in the development of future subsurface energy resource technologies. However, the majority of experimental systems to date are limited in applicability due to operating conditions and/or the use of engineered material micromodels. We have developed a high pressure and temperature microfluidic experimental system that allows for direct observations of flow and transport within geo-material micromodels (e.g. rock, cement) at reservoir conditions. In this manuscript, we describe the experimental system, including our novel micromodel fabrication method that works in both geo- and engineered materials and utilizes 3-D tomography images of real fractures as micromodel templates to better represent the pore space and fracture geometries expected in subsurface formations. We present experimental results that highlight the advantages of using real-rock micromodels and discuss potential areas of research that could benefit from geo-material microfluidic investigations. The experiments include fracture-matrix interaction in which water imbibes into the shale rock matrix from etched fractures, supercritical CO2 (scCO(2)) displacing brine in idealized and realistic fracture patterns, and three-phase flow involving scCO(2)-brine-oil.
C1 [Porter, Mark L.; Jimenez-Martinez, Joaquin; Carey, J. William; Viswanathan, Hari S.] Los Alamos Natl Lab, Earth & Environm Sci, Los Alamos, NM USA.
[Martinez, Ricardo; McCulloch, Quinn] Los Alamos Natl Lab, Ctr Integrated Nanotechnol CINT, Los Alamos, NM USA.
RP Porter, ML (reprint author), Los Alamos Natl Lab, Earth & Environm Sci, Los Alamos, NM USA.
EM porterma@lanl.gov
RI Jimenez-Martinez, Joaquin/B-9680-2013; Porter, Mark/B-4417-2011
OI Jimenez-Martinez, Joaquin/0000-0002-2063-6490;
FU Laboratory Directed Research and Development (LDRD) [20140002DR]; Center
for Integrated Nanotechnologies (CINT) at Los Alamos National Laboratory
grant [C2014A0054]; Department of Energy grant [DE-FE-0001706]
FX This project is supported by Laboratory Directed Research and
Development (LDRD) grant 20140002DR and The Center for Integrated
Nanotechnologies (CINT) at Los Alamos National Laboratory grant
C2014A0054. Additional support is provided by the Department of Energy
grant DE-FE-0001706 and in-kind support from Apache Corp.
NR 82
TC 9
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
EI 1473-0189
J9 LAB CHIP
JI Lab Chip
PY 2015
VL 15
IS 20
BP 4044
EP 4053
DI 10.1039/c5lc00704f
PG 10
WC Biochemical Research Methods; Chemistry, Multidisciplinary; Nanoscience
& Nanotechnology
SC Biochemistry & Molecular Biology; Chemistry; Science & Technology -
Other Topics
GA CS4EU
UT WOS:000362028900009
PM 26329326
ER
PT S
AU Porter, R
Oyen, D
Zimmer, BG
AF Porter, Reid
Oyen, Diane
Zimmer, Beate G.
BE Benediktsson, JA
Chanussot, J
Najman, L
Talbot, H
TI Learning Watershed Cuts Energy Functions
SO MATHEMATICAL MORPHOLOGY AND ITS APPLICATIONS TO SIGNAL AND IMAGE
PROCESSING
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 12th International Symposium on Mathematical Morphology (ISMM)
CY MAY 27-29, 2015
CL Reykjavik, ICELAND
SP Univ Iceland, Univ Iceland, Fac Elect & Comp Engn
DE Segmentation; Watershed; Structured output prediction
AB In recent work, several popular segmentation methods have been unified as energy minimization on a graph. In other work, supervised learning methods have been generalized from predicting labels to predicting structured, graph-like objects. A recent contribution to this second area showed how the Rand Index could be directly minimized when using Connected Components as a segmentation method. We build on this work and present an efficient mini-batch learning method for Connected Component segmentation and also show how it can be generalized to the Watershed Cuts segmentation method. We present initial results applying these new contributions to image segmentation problems in materials microscopy and discuss challenges and future directions.
C1 [Porter, Reid; Oyen, Diane] Los Alamos Natl Lab, Intelligence & Space Res Div, Los Alamos, NM 87545 USA.
[Zimmer, Beate G.] Texas A&M Univ Corpus Christi, Dept Math, Corpus Christi, TX USA.
RP Porter, R (reprint author), Los Alamos Natl Lab, Intelligence & Space Res Div, POB 1663, Los Alamos, NM 87545 USA.
EM rporter@lanl.gov; doyen@lanl.gov; Beate.Zimmer@tamucc.edu
OI Oyen, Diane/0000-0002-1353-3688
NR 16
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-18720-4; 978-3-319-18719-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 9082
BP 497
EP 508
DI 10.1007/978-3-319-18720-4_42
PG 12
WC Computer Science, Artificial Intelligence; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD6MC
UT WOS:000362366800042
ER
PT J
AU Binder, A
Luskin, M
Perez, D
Voter, AF
AF Binder, Andrew
Luskin, Mitchell
Perez, Danny
Voter, Arthur F.
TI ANALYSIS OF TRANSITION STATE THEORY RATES UPON SPATIAL COARSE-GRAINING
SO MULTISCALE MODELING & SIMULATION
LA English
DT Article
DE transition rates; spatial multiscale; molecular dynamics
ID QUASI-CONTINUUM METHOD; FINITE-TEMPERATURE; DYNAMICS
AB Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics). Recently, extensions of these methods, such as the finite-temperature quasicontinuum (hot-QC) or coarse-grained molecular dynamics (CGMD) methods, have allowed for multiscale molecular dynamics simulations at finite temperature. Here, we assess the quality of the long-time dynamics these methods generate by considering canonical transition rates. Specifically, we analyze the harmonic transition state theory (HTST) rates in CGMD and compare them to the corresponding HTST rate of the fully atomistic system. The ability of such an approach to reliably reproduce the HTST rate is verified through a relative error analysis, which is then used to highlight the major contributions to the error and guide the choice of degrees of freedom. We focus on the error resulting from coarse-graining, which dominates in systems with low temperature and constitutes a lower bound on the error associated with any method that employs coarse-graining. Finally, our analytical results are compared with numerical simulations for the case of a 1-D chain.
C1 [Binder, Andrew; Luskin, Mitchell] Univ Minnesota, Sch Math, Minneapolis, MN 55455 USA.
[Perez, Danny; Voter, Arthur F.] Los Alamos Natl Lab, Theoret Div T1, Los Alamos, NM 87545 USA.
RP Binder, A (reprint author), Univ Minnesota, Sch Math, 206 Church St SE, Minneapolis, MN 55455 USA.
EM bind0090@umn.edu; luskin@umn.edu; danny_perez@lanl.gov; afv@lanl.gov
FU Department of Defense (DoD) through the National Defense Science &
Engineering Graduate Fellowship (NDSEG) Program; Center for Nonlinear
Studies (CNLS) through the Laboratory Directed Research and Development
Program; AFOSR [FA9550-12-1-0187]; DOE [DE-SC0012733]; United States
Department of Energy (U.S. DOE), Office of Basic Energy Sciences,
Materials Sciences and Engineering Division; U.S. DOE
[DE-AC52-06NA25396]
FX The work of the first author was supported by the Department of Defense
(DoD) through the National Defense Science & Engineering Graduate
Fellowship (NDSEG) Program and was partially supported by the Center for
Nonlinear Studies (CNLS) through the Laboratory Directed Research and
Development Program, which paid for mathematical development in this
work. The work of the second author was partially supported by AFOSR
award FA9550-12-1-0187 and DOE award DE-SC0012733.; The work of these
authors at Los Alamos National Laboratory (LANL) was supported by the
United States Department of Energy (U.S. DOE), Office of Basic Energy
Sciences, Materials Sciences and Engineering Division. LANL is operated
by Los Alamos National Security, LLC, for the National Nuclear Security
Administration of the U.S. DOE under contract DE-AC52-06NA25396.
NR 18
TC 1
Z9 1
U1 0
U2 2
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1540-3459
EI 1540-3467
J9 MULTISCALE MODEL SIM
JI Multiscale Model. Simul.
PY 2015
VL 13
IS 3
BP 890
EP 915
DI 10.1137/140983963
PG 26
WC Mathematics, Interdisciplinary Applications; Physics, Mathematical
SC Mathematics; Physics
GA CS9OQ
UT WOS:000362421000007
ER
PT J
AU Salloum, M
Sargsyan, K
Jones, R
Najm, HN
Debusschere, B
AF Salloum, Maher
Sargsyan, Khachik
Jones, Reese
Najm, Habib N.
Debusschere, Bert
TI QUANTIFYING SAMPLING NOISE AND PARAMETRIC UNCERTAINTY IN
ATOMISTIC-TO-CONTINUUM SIMULATIONS USING SURROGATE MODELS
SO MULTISCALE MODELING & SIMULATION
LA English
DT Article
DE sampling noise; atomistic; continuum; parametric uncertainty; polynomial
chaos; multiscale
ID MOLECULAR-DYNAMICS; COUPLED PROBLEMS; CHAOS; QUANTIFICATION; FLUIDS;
REPRESENTATIONS; PROPAGATION; SYSTEMS; SCIENCE; FLOW
AB We present a methodology to assess the predictive fidelity of multiscale simulations by incorporating uncertainty in the information exchanged between the components of an atomistic-to-continuum simulation. We account for both the uncertainty due to finite sampling in molecular dynamics ( MD) simulations and the uncertainty in the physical parameters of the model. Using Bayesian inference, we represent the expensive atomistic component by a surrogate model that relates the long-term output of the atomistic simulation to its uncertain inputs. We then present algorithms to solve for the variables exchanged across the atomistic-continuum interface in terms of polynomial chaos expansions (PCEs). We consider a simple Couette flow where velocities are exchanged between the atomistic and continuum components, while accounting for uncertainty in the atomistic model parameters and the continuum boundary conditions. Results show convergence of the coupling algorithm at a reasonable number of iterations. The uncertainty in the obtained variables significantly depends on the amount of data sampled from the MD simulations and on the width of the time averaging window used in the MD simulations.
C1 [Salloum, Maher; Sargsyan, Khachik; Jones, Reese; Najm, Habib N.; Debusschere, Bert] Sandia Natl Labs, Livermore, CA 94550 USA.
RP Salloum, M (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA.
EM mnsallo@sandia.gov; ksargsy@sandia.gov; rjones@sandia.gov;
hnnajm@sandia.gov; bjdebus@sandia.gov
FU U.S. Department of Energy, Office of Science, Office of Advanced
Scientific Computing Research; U.S. Department of Energy's National
Nuclear Security Administration [DE-AC04-94AL85000]
FX This material is based upon work supported by the U.S. Department of
Energy, Office of Science, Office of Advanced Scientific Computing
Research. Sandia National Laboratories is a multiprogram laboratory
managed and operated by Sandia Corporation, a wholly owned subsidiary of
Lockheed Martin Corporation, for the U.S. Department of Energy's
National Nuclear Security Administration under contract
DE-AC04-94AL85000.
NR 46
TC 2
Z9 2
U1 0
U2 0
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1540-3459
EI 1540-3467
J9 MULTISCALE MODEL SIM
JI Multiscale Model. Simul.
PY 2015
VL 13
IS 3
BP 953
EP 976
DI 10.1137/140989601
PG 24
WC Mathematics, Interdisciplinary Applications; Physics, Mathematical
SC Mathematics; Physics
GA CS9OQ
UT WOS:000362421000009
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Nonrelativistic Quantum X-Ray Physics Introduction
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Editorial Material; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 1
EP 1
PG 1
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600002
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Nonrelativistic Quantum X-Ray Physics Introduction
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Editorial Material; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 3
EP 14
PG 12
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600003
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Nonrelativistic Quantum X-Ray Physics Preface
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Editorial Material; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP XIII
EP +
PG 7
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600001
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Review of Some Concepts in Quantum Mechanics
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Review; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 15
EP 40
PG 26
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600004
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Quantization of the Free Electromagnetic Field
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Editorial Material; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 41
EP 41
PG 1
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600005
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Classical Electromagnetic Fields
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 43
EP 57
PG 15
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600006
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Harmonic Oscillator
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 59
EP 65
PG 7
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600007
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Quantization of the Electromagnetic Field
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 67
EP 75
PG 9
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600008
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Continuous Fock Space
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 77
EP 87
PG 11
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600009
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Coherence
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 89
EP 102
PG 14
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600010
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Examples for Electromagnetic States
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 103
EP 124
PG 22
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600011
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Interaction of X-Rays with Matter
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Editorial Material; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 125
EP 125
PG 1
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600012
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Interaction of the Electromagnetic Field with Matter
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 127
EP 131
PG 5
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600013
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Time-Dependent Perturbation Theory
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 133
EP 158
PG 26
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600014
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Application of Perturbation Theory to the Interaction of Electromagnetic
Fields with Matter
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 159
EP 164
PG 6
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600015
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Applications of X-Ray-Matter-Interaction Theory
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Editorial Material; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 165
EP 165
PG 1
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600016
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI X-Ray Scattering by Free Electrons
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 167
EP 181
PG 15
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600017
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Radiative Atomic Bound-Bound Transitions
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 183
EP 199
PG 17
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600018
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI One-Photon Photoionization
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 201
EP 219
PG 19
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600019
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Bremsstrahlung
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 221
EP 233
PG 13
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600020
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI X-Ray Scattering
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 235
EP 264
PG 30
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600021
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Relaxation Processes
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 265
EP 275
PG 11
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600022
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Multiphoton Photoionization
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 277
EP 283
PG 7
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600023
ER
PT B
AU Hau-Riege, SP
AF Hau-Riege, Stefan P.
BA HauRiege, SP
BF HauRiege, SP
TI Threshold Phenomena
SO NONRELATIVISTIC QUANTUM X-RAY PHYSICS
LA English
DT Article; Book Chapter
C1 Lawrence Livermore Natl Lab, Livermore, CA USA.
RP Hau-Riege, SP (reprint author), Lawrence Livermore Natl Lab, Livermore, CA USA.
EM shauriege@yahoo.com
NR 0
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66449-8; 978-3-527-41160-3
PY 2015
BP 285
EP 291
PG 7
WC Physics, Applied
SC Physics
GA BD4AC
UT WOS:000360381600024
ER
PT J
AU Sun, ST
Jiang, L
Liu, JW
Heine, N
Yacovitch, TI
Wende, T
Asmis, KR
Neumark, DM
Liu, ZF
AF Sun, Shou-Tian
Jiang, Ling
Liu, J. W.
Heine, Nadja
Yacovitch, Tara I.
Wende, Torsten
Asmis, Knut R.
Neumark, Daniel M.
Liu, Zhi-Feng
TI Microhydrated dihydrogen phosphate clusters probed by gas phase
vibrational spectroscopy and first principles calculations
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATIONS; SPACE GAUSSIAN PSEUDOPOTENTIALS;
AB-INITIO; INFRARED-SPECTROSCOPY; AQUEOUS-SOLUTION; ION HYDRATION;
DENSITY; ANION; SPECTRA; WATER
AB We report infrared multiple photon dissociation (IRMPD) spectra of cryogenically-cooled (HPO4-)-P-2(H2O)(n) anions (n = 2-12) in the spectral range of the stretching and bending modes of the solute anion (600-1800 cm(-1)). The spectra cannot be fully understood using the standard technique of comparison to harmonic spectra of minimum-energy structures; a satisfactory assignment requires considering anharmonic effects as well as entropy-driven hydrogen bond network fluctuations. Aided by finite temperature ab initio molecular dynamics simulations, the observed changes in the position, width and intensity of the IRMPD bands with cluster size are related to the sequence of microsolvation. Due to stronger hydrogen bonding to the two terminal P=O groups, these are hydrated before the two P-OH groups. By n = 6, all four end groups are involved in the hydrogen bond network and by n = 12, the cluster spectra show similarities to the condensed phase spectrum of H2PO4-(aq). Our results reveal some of the microscopic details concerning the formation of the aqueous solvation environment around H2PO4-, provide ample testing grounds for the design of model solvation potentials for this biologically relevant anion, and support a new paradigm for the interpretation of IRMPD spectra of microhydrated ions.
C1 [Sun, Shou-Tian; Liu, Zhi-Feng] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China.
[Sun, Shou-Tian; Liu, Zhi-Feng] Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong, Peoples R China.
[Jiang, Ling; Heine, Nadja; Wende, Torsten] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany.
[Liu, J. W.] Natl Supercomp Ctr Shenzhen, Shenzhen, Peoples R China.
[Yacovitch, Tara I.; Neumark, Daniel M.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Asmis, Knut R.] Univ Leipzig, Wilhelm Ostwald Inst Phys & Theoret Chem, D-04103 Leipzig, Germany.
[Neumark, Daniel M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Liu, Zhi-Feng] Chinese Univ Hong Kong, Shenzhen Res Inst, Shenzhen, Peoples R China.
[Jiang, Ling] Chinese Acad Sci, State Key Lab Mol React Dynam, Dalian Inst Chem Phys, Dalian 116023, Peoples R China.
RP Jiang, L (reprint author), Max Planck Gesell, Fritz Haber Inst, Faradayweg 4-6, D-14195 Berlin, Germany.
EM ljiang@dicp.a.cn; knut.asmis@uni-leipzig.de; dneumark@berkeley.edu;
zfliu@cuhk.edu.hk
RI Asmis, Knut/N-5408-2014; Neumark, Daniel/B-9551-2009
OI Asmis, Knut/0000-0001-6297-5856; Neumark, Daniel/0000-0002-3762-9473
FU Alexander von Humboldt Foundation; Air Force Office of Scientific
Research [FA9550-12-1-0160]; National Natural Science Foundation of
China [21473151]
FX We would like to thank the Stichting voor Fundamenteel Onderzoek der
Materie (FOM) for beam time at FELIX and the FELIX-staff for excellent
support and assistance. L. Jiang thanks the Alexander von Humboldt
Foundation for a postdoctoral scholarship. DMN and TY acknowledge
support from the Air Force Office of Scientific Research under Grant No.
FA9550-12-1-0160. AIMD simulations reported in this paper were performed
at National Supercomputing Center in Shenzhen. ZFL acknowledges support
from National Natural Science Foundation of China under Project No.
21473151.
NR 62
TC 3
Z9 3
U1 3
U2 23
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 2015
VL 17
IS 39
BP 25714
EP 25724
DI 10.1039/c5cp02253c
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CS7UF
UT WOS:000362291300007
PM 26105043
ER
PT J
AU Toczydlowska, D
Kedra-Krolik, K
Nejbert, K
Preocanin, T
Rosso, KM
Zarzycki, P
AF Toczydlowska, Diana
Kedra-Krolik, Karolina
Nejbert, Krzysztof
Preocanin, Tajana
Rosso, Kevin M.
Zarzycki, Piotr
TI Potentiometric and electrokinetic signatures of iron(II) interactions
with (alpha,gamma)-Fe2O3
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID ALPHA-FE2O3 CRYSTAL FACES; SURFACE-POTENTIAL MEASUREMENTS; HEMATITE
NANOPARTICLES; PARTICLE-SIZE; METAL-OXIDES; DISSOLUTION; ADSORPTION;
INTERFACE; ELECTROLYTE; OXIDATION
AB The electrochemical signatures of Fe(II) interactions with iron(III) oxides are poorly understood, despite their importance in controlling the amount of mobilized iron. Here, we report the potentiometric titration of of alpha,gamma-Fe2O3 oxides exposed to Fe(II) ions. We monitored in situ surface and zeta potentials, the ratio of mobilized ferric to ferrous, and the periodically analyzed nanoparticle crystal structure using X-ray diffraction. Electrokinetic potential reveals weak but still noticeable specific sorption of Fe(ii) to the oxide surface under acidic conditions, and pronounced adsorption under alkaline conditions that results in a surface potential reversal. By monitoring the aqueous iron(II/III) fraction, we found that the addition of Fe(ii) ions produces platinum electrode response consistent with the iron solubility-activity curve. Although, XRD analysis showed no evidence of alpha,gamma-Fe2O3 transformations along the titration pathway despite iron cycling between aqueous and solid reservoirs, the magnetite formation cannot be ruled out.
C1 [Toczydlowska, Diana; Kedra-Krolik, Karolina; Zarzycki, Piotr] Inst Phys Chem, Warsaw, Poland.
[Nejbert, Krzysztof] Warsaw Univ, Dept Geol, Warsaw, Poland.
[Preocanin, Tajana] Univ Zagreb, Dept Chem, Zagreb 41000, Croatia.
[Rosso, Kevin M.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Kedra-Krolik, K (reprint author), Inst Phys Chem, 44-52 Kasprzaka, Warsaw, Poland.
EM kkedrakrolik@ichf.edu.pl; zarzycki.piotrek@gmail.com
FU Ministry of Science and Higher Education (MNiSW grant) [IP2012 059872];
Department of Chemistry, University of Zagreb, Croatia; MNiSW grant
[IP2012 059872]; Geosciences Research Program in the U.S. Department of
Energy, Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences & Biosciences (Pacific Northwest National Laboratory,
Richland WA)
FX This work was supported by the Ministry of Science and Higher Education
(MNiSW grant IP2012 059872). D. T. thanks Department of Chemistry,
University of Zagreb, Croatia and T. P. for hospitality during the D. T.
summer internship sponsored by MNiSW grant IP2012 059872. K. M. R. was
supported by the Geosciences Research Program in the U.S. Department of
Energy, Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences & Biosciences (Pacific Northwest National Laboratory,
Richland WA). We thank Odeta Qafoku from Pacific Northwest National
Laboratory (Richland, WA) for insightful discussion of XRD experimental
data.
NR 39
TC 0
Z9 0
U1 9
U2 35
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 2015
VL 17
IS 39
BP 26264
EP 26269
DI 10.1039/c5cp03106k
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CS7UF
UT WOS:000362291300065
PM 26384152
ER
PT J
AU Pham, HH
Barkema, GT
Wang, LW
AF Pham, Hieu H.
Barkema, Gerard T.
Wang, Lin-Wang
TI DFT plus U studies of Cu doping and p-type compensation in crystalline
and amorphous ZnS
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CHEMICAL BATH DEPOSITION; THIN-FILMS; QUANTUM DOTS; ROOM-TEMPERATURE;
OXIDE SEMICONDUCTORS; MAGNETIC-PROPERTIES; OPTICAL-PROPERTIES;
LOCAL-STRUCTURE; NANOCRYSTALS; PRINCIPLES
AB Zinc sulfide is an excellent candidate for the development of a p-type transparent conducting material that has great demands in solar energy and optoelectronic applications. Doping with Cu is one potential way to make ZnS p-type while preserving its optical transparency for the solar spectrum; however, this is limited by the extremely low solubility of Cu in ZnS and charge compensation mechanisms that eliminate the p-type characteristics. These mechanisms are different in crystalline (c-ZnS) and amorphous structures (a-ZnS), leading to different tendencies of doping Cu in these two ZnS phases, as well as the feasibility to form the p-type material. In this work, we have carried out fundamental studies of Cu doping in both c-ZnS and a-ZnS, using the continuous random network model and density functional theory with Hubbard's energy correction (DFT+U). The formation of a complex that contains two Cu-zn and one S vacancy is highly favorable in both phases. The local environment of this charge-compensated Cu complex obtained by DFT calculations agrees well with the previous EXAFS measurements. The incorporation of Cu into a-ZnS, on the one hand, is more tolerable compared to its crystal counterparts (zincblende), indicating possible higher Cu concentration. On the other hand, there is aka another intrinsic mechanism to compensate the p-type characteristics in a-ZnS: the formation of the covalent S-S "dumbbell" units. This reconstruction of the local structure to form a S S bond could occur spontaneously, thus making the p-type doping for ZnS challenging even in the amorphous phase.
C1 [Pham, Hieu H.; Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
[Pham, Hieu H.; Wang, Lin-Wang] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Barkema, Gerard T.] Univ Utrecht, Theoret Phys, NL-3584 CE Utrecht, Netherlands.
RP Wang, LW (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
EM lwwang@lbl.gov
RI Barkema, Gerard/E-7424-2010
OI Barkema, Gerard/0000-0001-5289-4147
FU Office of Science of the U.S. Department of Energy [DE-SC0004993]
FX We would like to thank Dr Shiyou Chen, Dr Jason Cooper, Dr Joel Ager, Dr
Jie Ma, Dr Danylo Zherebetskyy, Rachel Woods-Robinson and Xiaojie Xu for
helpful discussions. This material is based on the work performed by the
Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub,
supported through the Office of Science of the U.S. Department of Energy
under Award number DE-SC0004993. We use the resource of the National
Energy Research Scientific Computing center (NERSC) located in Lawrence
Berkeley National Laboratory.
NR 55
TC 5
Z9 5
U1 7
U2 28
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 2015
VL 17
IS 39
BP 26270
EP 26276
DI 10.1039/c5cp04623h
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CS7UF
UT WOS:000362291300066
PM 26382147
ER
PT J
AU Liu, XS
Wang, YJ
Barbiellini, B
Hafiz, H
Basak, S
Liu, J
Richardson, T
Shu, GJ
Chou, FC
Weng, TC
Nordlund, D
Sokaras, D
Moritz, B
Devereaux, TP
Qiao, RM
Chuang, YD
Bansil, A
Hussain, Z
Yang, WL
AF Liu, Xiaosong
Wang, Yung Jui
Barbiellini, Bernardo
Hafiz, Hasnain
Basak, Susmita
Liu, Jun
Richardson, Thomas
Shu, Guojiun
Chou, Fangcheng
Weng, Tsu-Chien
Nordlund, Dennis
Sokaras, Dimosthenis
Moritz, Brian
Devereaux, Thomas P.
Qiao, Ruimin
Chuang, Yi-De
Bansil, Arun
Hussain, Zahid
Yang, Wanli
TI Why LiFePO4 is a safe battery electrode: Coulomb repulsion induced
electron-state reshuffling upon lithiation
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SOFT-X-RAY; LI-ION; LITHIUM BATTERIES; TRANSFORMATION; INSULATORS;
PHOSPHATES; CHALLENGES; CATHODES; OLIVINES; SPECTRA
AB LiFePO4 is a battery cathode material with high safety standards due to its unique electronic structure. We performed systematic experimental and theoretical studies based on soft X-ray emission, absorption, and hard X-ray Raman spectroscopy of LixFePO4 nanopartides and single crystals. The results clearly show a non-rigid electron-state reconfiguration of both the occupied and unoccupied Fe-3d and 0-2p states during the (de)lithiation process. We focus on the energy configurations of the occupied states of LiFePO4 and the unoccupied states of FePO4, which are the critical states where electrons are removed and injected during the charge and discharge process, respectively. In LiFePO4, the soft X-ray emission spectroscopy shows that, due to the Coulomb repulsion effect, the occupied Fe-3d states with the minority spin sit dose to the Fermi level. In FePO4, the soft X-ray absorption and hard X-ray Raman spectroscopy show that the unoccupied Fe-3d states again sit dose to the Fermi level. These critical 3d electron state configurations are consistent with the calculations based on modified Becke and Johnson potentials GGA+U (MBJGGA+U) framework, which improves the overall lineshape prediction compared with the conventionally used GGA+U method. The combined experimental and theoretical studies show that the non-rigid electron state reshuffling guarantees the stability of oxygen during the redox reaction throughout the charge and discharge process of LiFePO4 electrodes, leading to the intrinsic safe performance of the electrodes.
C1 [Liu, Xiaosong; Wang, Yung Jui; Qiao, Ruimin; Chuang, Yi-De; Hussain, Zahid; Yang, Wanli] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
[Liu, Xiaosong] Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China.
[Wang, Yung Jui; Barbiellini, Bernardo; Hafiz, Hasnain; Basak, Susmita; Bansil, Arun] Northeastern Univ, Dept Phys, Boston, MA 02115 USA.
[Liu, Jun; Richardson, Thomas] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
[Shu, Guojiun; Chou, Fangcheng] Natl Taiwan Univ, Ctr Condensed Matter Sci, Taipei 10617, Taiwan.
[Weng, Tsu-Chien; Nordlund, Dennis; Sokaras, Dimosthenis] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Light Source, Menlo Pk, CA 94025 USA.
[Moritz, Brian; Devereaux, Thomas P.] Stanford Univ, Stanford Inst Mat & Energy Sci, Menlo Pk, CA 94025 USA.
[Moritz, Brian; Devereaux, Thomas P.] SLAC Natl Accelerator Lab, Menlo Pk, CA 94025 USA.
RP Barbiellini, B (reprint author), Northeastern Univ, Dept Phys, Boston, MA 02115 USA.
EM B.Amidei@neu.edu; WLYang@lbl.gov
RI Qiao, Ruimin/E-9023-2013; Yang, Wanli/D-7183-2011; Moritz,
Brian/D-7505-2015; Nordlund, Dennis/A-8902-2008
OI Yang, Wanli/0000-0003-0666-8063; Moritz, Brian/0000-0002-3747-8484;
Nordlund, Dennis/0000-0001-9524-6908
FU Office of Science, Office of Basic Energy Sciences, of the U.S.
Department of Energy [DE-AC02-05CH11231]; U.S. Department of Energy
[DEFG02-07ER46352]; U.S. Department of Energy, Office of Science, Office
of Basic Energy Sciences [DE-AC02-76SF00515]; National Natural Science
Foundation of China [21473235, 11227902]; Chinese Academy of Sciences;
Shanghai Pujiang Program [14PJ1410400]; Lawrence Berkeley National
Laboratory LDRD program; DOE-BES Division of Materials Sciences and
Engineering (DMSE) [DE-AC02-76SF00515]
FX The Advanced Light Source is supported by the Director, Office of
Science, Office of Basic Energy Sciences, of the U.S. Department of
Energy under Contract No. DE-AC02-05CH11231. The work at Northeastern
University is supported by the U.S. Department of Energy under contract
no. DEFG02-07ER46352 and benefitted from allocation of computing time at
the NERSC and NU-ASCC computation centers. Use of the Stanford
Synchrotron Radiation Lightsource, SLAC National Accelerator Laboratory,
is supported by the U.S. Department of Energy, Office of Science, Office
of Basic Energy Sciences under Contract No. DE-AC02-76SF00515. X.L. is
supported by the National Natural Science Foundation of China (21473235,
11227902), One Hundred Person Project of the Chinese Academy of
Sciences, and Shanghai Pujiang Program (14PJ1410400). R.Q. is supported
by the Lawrence Berkeley National Laboratory LDRD program. B.M. and
T.P.D. acknowledge support from the DOE-BES Division of Materials
Sciences and Engineering (DMSE) under Contract No. DE-AC02-76SF00515
(Stanford/SIMES)
NR 54
TC 9
Z9 9
U1 5
U2 44
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 2015
VL 17
IS 39
BP 26369
EP 26377
DI 10.1039/c5cp04739k
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CS7UF
UT WOS:000362291300078
PM 26388021
ER
PT J
AU Kuppan, S
Duncan, H
Chen, GY
AF Kuppan, Saravanan
Duncan, Hugues
Chen, Guoying
TI Controlling side reactions and self-discharge in high-voltage spinel
cathodes: the critical role of surface crystallographic facets
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID LITHIUM-ION BATTERIES; ELECTROCHEMICAL PROPERTIES; LINI0.5MN1.5O4
CATHODE; ROOM-TEMPERATURE; KINETIC-PROPERTIES; IN-SITU; ELECTROLYTE;
PERFORMANCE; BEHAVIOR; LINIXMN2-XO4
AB Instabilities resulting from side reactions between the high-voltage cathode and the electrolyte are major barriers to meeting the calendar and cycle life requirements in lithium-ion batteries for vehicular applications. The present study reports a new approach for minimizing the effect of these reactions. LiMn1.5Ni0.5O4 (LMNO) with two distinct morphologies, octahedron with (111) and plate with (112) surface facets, were synthesized in a similar size and investigated for structural changes and electrochemical stability during long-term cycling and storage in the presence of a liquid carbonate electrolyte. Bulk and surface analyses using ICP, XRD, FTIR, soft and hard XAS revealed that in the charged state, the high-valent transition metals in Mn1.5Ni0.5O4 (MNO) oxidatively decompose the electrolyte which results in electron transfer from the electrolyte to the cathode. As a compensation mechanism, Li+ ions are re-inserted into MNO and the cathode self-discharges. Surface facets where the local redox reactions occur heavily influence the reaction kinetics and selectivity which ultimately determine the nature of the products and rate of self-discharge. Significantly lower self-discharge was observed on octahedra with the (111) facets, benefiting from their ability for promoting sufficient passivation after the initial interaction with the electrolyte. The importance of particle engineering reported in this work has a broad implication in the development of next generation cathode materials with improved performance.
C1 [Kuppan, Saravanan; Chen, Guoying] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA.
[Duncan, Hugues] Kinestral Technol Inc, San Francisco, CA 94080 USA.
RP Chen, GY (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA.
EM gchen@lbl.gov
OI kuppan, saravanan/0000-0003-4976-4514
FU Stanford Synchrotron Radiation Lightsource; Directorate of SLAC National
Accelerator Laboratory; Office of Science User Facility; Office of
FreedomCAR and Vehicle Technologies of the U.S. Department of Energy
[DE-AC02-05CH11231]
FX The authors acknowledge the support of 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 Drs Bin Hai,
Marca Doeff, Feng Lin, Ryan Davis, Doug Van Campen and Dennis Nordlund
for the discussion and assistance 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 49
TC 6
Z9 6
U1 5
U2 40
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 2015
VL 17
IS 39
BP 26471
EP 26481
DI 10.1039/c5cp04899k
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CS7UF
UT WOS:000362291300090
PM 26393307
ER
PT J
AU Xue, X
Zhou, Z
Peng, B
Zhu, MM
Zhang, YJ
Ren, W
Ye, ZG
Chen, X
Liu, M
AF Xue, X.
Zhou, Z.
Peng, B.
Zhu, M. M.
Zhang, Y. J.
Ren, W.
Ye, Z. G.
Chen, X.
Liu, M.
TI Review on nanomaterials synthesized by vapor transport method: growth
and their related applications
SO RSC ADVANCES
LA English
DT Review
ID FILM SOLAR-CELL; CU2ZNSNS4 THIN-FILMS; PHASE-TRANSITION; VO2 NANOWIRES;
ELECTRICAL-PROPERTIES; MOLYBDENUM-DISULFIDE; GERMANIUM NANOWIRES;
SENSING PROPERTIES; CRYSTAL GROWTH; SOLID GROWTH
AB Nanostructures with different dimensions, including bulk crystals, thin films, nanowires, nanobelts and nanorods, have received considerable attention due to their novel functionalities and outstanding applications in various areas, such as optics, electricity, thermoelectricity, photovoltaic fields and sensing devices. In recent years, remarkable progresses and modifications have been made upon the fabrication of nanomaterials by vapor transport method. In this review, we introduce various representative nanostructures prepared by vapor transport method and focus on the discussion of their growth, physical properties, and potential applications. Meanwhile, the essential growth mechanisms of nanostructures also have been extensively reviewed, for example, the different growth modes depending upon the specific sample growth. Finally, we conclude this review by providing our perspectives to the future vapor transport method, and indicating some key existing problems. Vapor transport process offers great opportunities for the low-cost preparation of novel single crystals with different doping level and the realization of integrating such nano/micro single crystals into spintronic and electronic devices.
C1 [Xue, X.; Peng, B.; Zhu, M. M.; Zhang, Y. J.; Ren, W.; Ye, Z. G.; Liu, M.] Xi An Jiao Tong Univ, Minist Educ, Key Lab, Elect Mat Res Lab, Xian 710049, Peoples R China.
[Xue, X.; Peng, B.; Zhu, M. M.; Zhang, Y. J.; Ren, W.; Ye, Z. G.; Liu, M.] Xi An Jiao Tong Univ, Int Ctr Dielect Res, Xian 710049, Peoples R China.
[Zhou, Z.; Chen, X.] Argonne Natl Lab, Div Energy Syst, Lemont, IL 60439 USA.
RP Liu, M (reprint author), Xi An Jiao Tong Univ, Minist Educ, Key Lab, Elect Mat Res Lab, Xian 710049, Peoples R China.
EM mingliu@mail.xjtu.edu.cn
RI Zhou, Ziyao/N-8398-2015; Liu, Ming/B-4143-2009; Peng, Bin/D-6585-2015
OI Zhou, Ziyao/0000-0002-2389-1673; Liu, Ming/0000-0002-6310-948X; Peng,
Bin/0000-0002-3501-722X
FU Natural Science Foundation of China [51472199, 11534015]; National 111
Project of China [B14040]; Fundamental Research Funds for the Central
Universities; China Young 1000-Talent Program
FX X. X. and Z. Z. have equally contribution to this work with preparation
and characterization of the samples. The work was supported by the
Natural Science Foundation of China (Grant No. 51472199, 11534015), the
National 111 Project of China (B14040), the Fundamental Research Funds
for the Central Universities. Ming Liu was supported by the China Young
1000-Talent Program.
NR 86
TC 2
Z9 2
U1 16
U2 48
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 2015
VL 5
IS 97
BP 79249
EP 79263
DI 10.1039/c5ra13349a
PG 15
WC Chemistry, Multidisciplinary
SC Chemistry
GA CS1OC
UT WOS:000361834900005
ER
PT J
AU Less, B
Mullen, N
Singer, B
Walker, I
AF Less, Brennan
Mullen, Nasim
Singer, Brett
Walker, Iain
TI Indoor air quality in 24 California residences designed as
high-performance homes
SO SCIENCE AND TECHNOLOGY FOR THE BUILT ENVIRONMENT
LA English
DT Article
ID ULTRAFINE PARTICLES; ENERGY-EFFICIENT; NITROGEN-DIOXIDE; HEALTH;
COOKING; VENTILATION; ENVIRONMENTS; FILTRATION; OUTDOOR; HOUSES
AB Today's high-performance homes are reaching previously unheard of levels of airtightness and are using new materials, technologies, and strategies for which impacts on indoor air quality cannot be fully anticipated from prior studies. This research study used pollutant measurements, home inspections, diagnostic testing, and occupant surveys to assess indoor air quality in a heterogeneous sample of 24 new or deeply retrofitted homes designed to be high-performance homes in California; homes were not all built or certified to the same performance standard (e.g., California Title 24). Although the mechanically vented homes were six times as airtight as non-mechanically ventilated homes (medians of 1.1 and 6.1ACH(50), n=11 and n=8, respectively), their use of mechanical ventilation systems and possibly window operation meant their median air exchange rates were almost the same (0.30 versus 0.32 hr(-1), n = 8 and n = 8, respectively). Pollutant levels were also similar in vented and unvented homes. Numerous faults were observed in complex mechanical ventilation systems, and they were not corrected as part of this study. More rigorous commissioning is recommended to avoid or correct these faults. Cooking exhaust systems were used inconsistently, and several suffered from design flaws. Failure to follow best practices led to indoor air quality problems in some cases. Ambient nitrogen dioxide benchmarks were exceeded or nearly so in four homes that either used gas ranges with standing pilots or in passive house-style homes that used gas cooking burners without venting range hoods. Homes without active particle filtration had particle count concentrations approximately double those in homes with enhanced filtration, though the effects could not be controlled for outside particle levels and mixing in forced-air homes. The majority of homes reported using low-emitting materials; consistent with this, formaldehyde levels were approximately half those previously measured by another study in conventional, new California homes built before 2008. Emissions of ultrafine particles (with diameters < 100 nm) were about 40 times lower on induction electric cooktops compared with either gas or resistance electric models. These results indicate that high-performance homes can achieve acceptable and even enhanced indoor air quality by providing adequate general mechanical ventilation, using low-emitting materials, providing mechanical particle filtration, incorporating well-designed exhaust ventilation for kitchens and bathrooms, educating occupants to use the kitchen and bath ventilation, and possibly by installing induction cooktops.
C1 [Less, Brennan; Singer, Brett; Walker, Iain] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Mullen, Nasim] Gap Inc, San Francisco, CA 94105 USA.
RP Less, B (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, 1 Cyclotron Rd,MS90-R3083, Berkeley, CA 94720 USA.
EM bdless@lbl.gov
FU California Energy Commission [500-09-042]
FX Pollutant measurements were funded by the California Energy Commission
(contract 500-09-042) as part of the LBNL Healthy Homes study, and they
were carried out in close collaboration with Randy Maddalena, Marion
Russell, and Jina Li.
NR 72
TC 1
Z9 1
U1 7
U2 20
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA
SN 2374-4731
EI 2374-474X
J9 SCI TECHNOL BUILT EN
JI Sci. Technol. Built Environ.
PY 2015
VL 21
IS 1
SI SI
BP 14
EP 24
DI 10.1080/10789669.2014.961850
PG 11
WC Thermodynamics; Construction & Building Technology; Engineering,
Mechanical
SC Thermodynamics; Construction & Building Technology; Engineering
GA CS4SW
UT WOS:000362067200003
ER
PT J
AU Slade, JH
Thalman, R
Wang, J
Knopf, DA
AF Slade, J. H.
Thalman, R.
Wang, J.
Knopf, D. A.
TI Chemical aging of single and multicomponent biomass burning aerosol
surrogate particles by OH: implications for cloud condensation nucleus
activity
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID SOLUBLE ORGANIC-COMPOUNDS; IONIZATION MASS-SPECTROMETRY; SIZE-RESOLVED
MEASUREMENTS; AIR-POLLUTION SOURCES; HETEROGENEOUS OXIDATION;
ATMOSPHERIC AEROSOL; SURFACE-TENSION; CCN ACTIVITY; HYGROSCOPIC
PROPERTIES; WATER-UPTAKE
AB Multiphase OH and O-3 oxidation reactions with atmospheric organic aerosol (OA) can influence particle physicochemical properties including composition, morphology, and lifetime. Chemical aging of initially insoluble or low-soluble single-component OA by OH and O-3 can increase their water solubility and hygroscopicity, making them more active as cloud condensation nuclei (CCN) and susceptible to wet deposition. However, an outstanding problem is whether the effects of chemical aging on their CCN activity are preserved when mixed with other organic or inorganic compounds exhibiting greater water solubility. In this work, the CCN activity of laboratory-generated biomass burning aerosol (BBA) surrogate particles exposed to OH and O-3 is evaluated by determining the hygroscopicity parameter, kappa, as a function of particle type, mixing state, and OH and O-3 exposure applying a CCN counter (CCNc) coupled to an aerosol flow reactor (AFR). Levoglucosan (LEV), 4-methyl-5-nitrocatechol (MNC), and potassium sulfate (KS) serve as representative BBA compounds that exhibit different hygroscopicity, water solubility, chemical functionalities, and reactivity with OH radicals, and thus exemplify the complexity of mixed inorganic/ organic aerosol in the atmosphere. The CCN activities of all of the particles were unaffected by O-3 exposure. Following exposure to OH, kappa of MNC was enhanced by an order of magnitude, from 0.009 to similar to 0.1, indicating that chemically aged MNC particles are better CCN and more prone to wet deposition than pure MNC particles. No significant enhancement in kappa was observed for pure LEV particles following OH exposure. kappa of the internally mixed particles was not affected by OH oxidation. Furthermore, the CCN activity of OH-exposed MNC-coated KS particles is similar to the OH unexposed atomized 1 : 1 by mass MNC: KS binary-component particles. Our results strongly suggest that when OA is dominated by watersoluble organic carbon (WSOC) or inorganic ions, chemical aging has no significant impact on OA hygroscopicity. The organic compounds exhibiting low solubility behave as if they are infinitely soluble when mixed with a sufficient number of water-soluble compounds. At and beyond this point, the particles' CCN activity is governed entirely by the watersoluble fraction and is not influenced by the oxidized organic fraction. Our results have important implications for heterogeneous oxidation and its impact on cloud formation given that atmospheric aerosol is a complex mixture of organic and inorganic compounds exhibiting a wide range of solubilities.
C1 [Slade, J. H.; Knopf, D. A.] SUNY Stony Brook, Sch Marine & Atmospher Sci, Inst Terr & Planetary Atmospheres, Stony Brook, NY 11794 USA.
[Thalman, R.; Wang, J.] Brookhaven Natl Lab, Dept Environm & Climate Sci, Upton, NY 11973 USA.
RP Knopf, DA (reprint author), SUNY Stony Brook, Sch Marine & Atmospher Sci, Inst Terr & Planetary Atmospheres, Stony Brook, NY 11794 USA.
EM daniel.knopf@stonybrook.edu
RI Wang, Jian/G-9344-2011
FU National Science Foundation [OCE-1336724, AGS-0846255]; US Department of
Energy's Atmospheric System Research Program (Office of Science, OBER)
[DE-AC02098CH10886]
FX J. H. Slade and D. A. Knopf acknowledge support from the National
Science Foundation grants OCE-1336724 and AGS-0846255. J. Wang and R.
Thalman acknowledge support from the US Department of Energy's
Atmospheric System Research Program (Office of Science, OBER) under
contract DE-AC02098CH10886.
NR 119
TC 6
Z9 6
U1 10
U2 43
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 2015
VL 15
IS 17
BP 10183
EP 10201
DI 10.5194/acp-15-10183-2015
PG 19
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CR7YH
UT WOS:000361567600027
ER
PT J
AU Zhang, HH
Hu, QS
Hong, K
AF Zhang, Hong-Hai
Hu, Qiao-Sheng
Hong, Kunlun
TI Accessing conjugated polymers with precisely controlled
heterobisfunctional chain ends via post-polymerization modification of
the OTf group and controlled Pd(0)/t-Bu3P-catalyzed Suzuki
cross-coupling polymerization
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID CATALYST-TRANSFER POLYCONDENSATION; AB-TYPE MONOMERS; FACILE SYNTHESIS;
REGIOREGULAR POLY(3-ALKYLTHIOPHENE)S; GROUP FUNCTIONALIZATION; GROWTH
POLYMERIZATION; POLY(3-HEXYLTHIOPHENE); POLYTHIOPHENE; POLYFLUORENE;
PRECATALYST
AB A general strategy toward the synthesis of well-defined conjugated polymers with controlled heterobisfunctional chain ends via combination of controlled Pd(0)/t-Bu3P Suzuki cross-coupling polymerization with the post-polymerization modification of the triflate (OTf) group was disclosed.
C1 [Zhang, Hong-Hai; Hu, Qiao-Sheng] CUNY Coll Staten Isl, Dept Chem, Staten Isl, NY 10314 USA.
[Zhang, Hong-Hai; Hu, Qiao-Sheng] CUNY, Grad Ctr, Staten Isl, NY 10314 USA.
[Hong, Kunlun] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Hu, QS (reprint author), CUNY Coll Staten Isl, Dept Chem, Staten Isl, NY 10314 USA.
EM qiaosheng.hu@csi.cuny.edu; hongkq@ornl.gov
RI Zhang, Honghai/J-9829-2015; Hong, Kunlun/E-9787-2015
OI Zhang, Honghai/0000-0003-1413-8847; Hong, Kunlun/0000-0002-2852-5111
FU NSF [CHE0911533]
FX We gratefully thank the NSF (CHE0911533) for funding. Part of the
synthesis and characterization of AB monomers was conducted at the
Center for Nanophase Materials Sciences, which is a DOE Office of the
Science User Facility.
NR 46
TC 4
Z9 4
U1 1
U2 18
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 80
BP 14869
EP 14872
DI 10.1039/c5cc06188a
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CS1NH
UT WOS:000361832500012
PM 26299669
ER
PT J
AU Kirillov, E
Carpentier, JF
Bunel, E
AF Kirillov, E.
Carpentier, J. -F.
Bunel, E.
TI Carboxylic acid derivatives via catalytic carboxylation of unsaturated
hydrocarbons: whether the nature of a reductant may determine the
mechanism of CO2 incorporation?
SO DALTON TRANSACTIONS
LA English
DT Article
ID CARBON-DIOXIDE INCORPORATION; TRANSITION-METAL CATALYSTS; ACRYLIC-ACID;
COPOLYMERIZATION REACTIONS; HOMOGENEOUS HYDROGENATION; REGIOSELECTIVE
SYNTHESIS; ETHYLENE COMPLEXES; LACTONE SYNTHESIS; NICKEL-COMPLEXES;
METHYL ACRYLATE
AB Application of CO2 as a renewable feedstock and C1 building block for production of commodity and fine chemicals is a highly challenging but obvious industry-relevant task. Of particular interest is the catalytic coupling of CO(2)with inexpensive unsaturated hydrocarbons (olefins, dienes, styrenes, alkynes), providing direct access to carboxylic acids and their derivatives. Although not brand new for the scientific community, it is still a complete challenge, as no truly effective catalytic system has been reported to date. In this Perspective, we discuss the available experimental, theoretical and mechanistic data for such homogeneously catalyzed carboxylation processes. A special focus is placed on the understanding of the key elementary steps and of some thermodynamic and kinetic constraints.
C1 [Kirillov, E.; Carpentier, J. -F.] Univ Rennes 1, UMR CNRS 6226, Organometall Mat & Catalysis Dept, Inst Sci Chim Rennes, F-35042 Rennes, France.
[Bunel, E.] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60349 USA.
RP Kirillov, E (reprint author), Univ Rennes 1, UMR CNRS 6226, Organometall Mat & Catalysis Dept, Inst Sci Chim Rennes, F-35042 Rennes, France.
EM evgueni.kirillov@univ-rennes1.fr
RI Carpentier, Jean-Francois/O-4763-2016
OI Carpentier, Jean-Francois/0000-0002-9160-7662
NR 160
TC 2
Z9 2
U1 10
U2 54
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 37
BP 16212
EP 16223
DI 10.1039/c5dt02350e
PG 12
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CR7QC
UT WOS:000361544500002
PM 26243336
ER
PT J
AU Wang, Z
Chen, XF
Deng, LL
Li, W
Wong, YLE
Chan, TWD
AF Wang, Ze
Chen, Xiangfeng
Deng, Liulin
Li, Wan
Wong, Y. -L. Elaine
Chan, T. -W. Dominic
TI Letter Evaluation and comparison of collision-induced dissociation and
electron-capture dissociation for top-down analysis of intact
ribonuclease B
SO EUROPEAN JOURNAL OF MASS SPECTROMETRY
LA English
DT Article
DE top-down mass spectrometry; electron-capture dissociation;
collision-induced dissociation; ribonuclease B; glycoprotein
ID TANDEM MASS-SPECTROMETRY; INFRARED MULTIPHOTON DISSOCIATION; N-LINKED
GLYCOSYLATION; PROTEINS; GLYCOPEPTIDES; IONS
AB It has been previously reported that the glycosylation site and protein-sequence information could be obtained for ribonuclease B by top-down electron-capture dissociation (ECD) and collision-induced dissociation (CID) mass spectrometry (MS). However, the sequence coverage of ribonuclease B was limited in a single activation, and the structural information on the glycan moiety was not probed successfully in previous experiments. Here, we demonstrate that ECD and CID techniques can be used together as an effective top-down method for the structural characterization of intact glycoprotein. Even without an elaborate pre- or post-ECD activation, a high sequence coverage (>90%) of ribonuclease B could be achieved with substantial amounts of structural information for the glycan moiety. By comparing our work with previous results, it is postulated that the disulfide bond reduction strategy might play a significant role in determining the efficiency of top-down MS.
C1 [Wang, Ze; Chen, Xiangfeng; Deng, Liulin; Li, Wan; Wong, Y. -L. Elaine; Chan, T. -W. Dominic] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China.
[Chen, Xiangfeng] Shandong Acad Sci, Jinan 250014, Shandong, Peoples R China.
[Deng, Liulin] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
[Deng, Liulin] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Chen, XF (reprint author), Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong, Peoples R China.
EM xiangfchensdas@163.com; twdchan@cuhk.edu.hk
FU National Natural Science Foundation of China [21205071]; Research Grant
Council of the Hong Kong Special Administrative Region (Research Grant
Direct Allocation) [2060351]; Natural Science Foundation of Shandong
Province [ZR2012B0009]; Fostering Distinguished Young Scholar of
Shandong Academy of Sciences
FX Financial support from the National Natural Science Foundation of China
(21205071), the Research Grant Council of the Hong Kong Special
Administrative Region (Research Grant Direct Allocation, Ref. 2060351),
and the Natural Science Foundation of Shandong Province (ZR2012B0009) is
gratefully acknowledged. Dr. X. Chen would like to thank the Funds for
Fostering Distinguished Young Scholar of Shandong Academy of Sciences.
NR 28
TC 0
Z9 0
U1 1
U2 4
PU IM PUBLICATIONS
PI W SUSSEX
PA 6 CHARLTON MILL, CHARLTON, CHICHESTER,, W SUSSEX PO18 0HY, ENGLAND
SN 1469-0667
EI 1751-6838
J9 EUR J MASS SPECTROM
JI Eur. J. Mass Spectrom.
PY 2015
VL 21
IS 4
BP 707
EP 711
DI 10.1255/ejms.1386
PG 5
WC Physics, Atomic, Molecular & Chemical; Spectroscopy
SC Physics; Spectroscopy
GA CS1UA
UT WOS:000361852100008
PM 26353993
ER
PT S
AU Chen, L
Petiton, SG
Drummond, LA
Hugues, M
AF Chen, Langshi
Petiton, Serge G.
Drummond, Leroy A.
Hugues, Maxime
BE Dayde, M
Marques, O
Nakajima, K
TI A Communication Optimization Scheme for Basis Computation of Krylov
Subspace Methods on Multi-GPUs
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
DE Krylov subspace; Auto-tuning; Arnoldi orthogonalization
AB Krylov Subspace Methods (KSMs) are widely used for solving large-scale linear systems and eigenproblems. However, the computation of Krylov subspace bases suffers from the overhead of performing global reduction operations when computing the inner vector products in the orthogonalization steps. In this paper, a hypergraph based communication optimization scheme is applied to Arnoldi and incomplete Arnoldi methods of forming Krylov subspace basis from sparse matrix, and features of these methods are compared in a analytical way. Finally, experiments on a CPU-GPU heterogeneous cluster show that our optimization improves the Arnoldi methods implementations for a generic matrix, and a benefit of up to 10x speedup for some special diagonal structured matrix. The performance advantage also varies for different subspace sizes and matrix formats, which requires a further integration of auto-tuning strategy.
C1 [Chen, Langshi; Petiton, Serge G.] Digiteo Labs Bat 565 PC 190, Maison Simulat, USR3441, F-91191 Gif Sur Yvette, France.
[Petiton, Serge G.] Univ Sci & Technol Lille, Lab Informat Fondamentale Lille, F-59650 Villeneuve Dascq, France.
[Drummond, Leroy A.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Hugues, Maxime] INRIA Saclay, F-91120 Palaiseau, France.
RP Chen, L (reprint author), Digiteo Labs Bat 565 PC 190, Maison Simulat, USR3441, F-91191 Gif Sur Yvette, France.
EM langshi.chen@etudiant.univ-lille.fr; Serge.Petiton@lifl.fr;
ladrummond@lbl.gov; maxime.hugues@lifl.fr
NR 8
TC 0
Z9 0
U1 1
U2 1
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 3
EP 16
DI 10.1007/978-3-319-17353-5_1
PG 14
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300001
ER
PT S
AU Balaprakash, P
Alexeev, Y
Mickelson, SA
Leyffer, S
Jacob, R
Craig, A
AF Balaprakash, Prasanna
Alexeev, Yuri
Mickelson, Sheri A.
Leyffer, Sven
Jacob, Robert
Craig, Anthony
BE Dayde, M
Marques, O
Nakajima, K
TI Machine-Learning-Based Load Balancing for Community Ice Code Component
in CESM
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
ID FRAMEWORK; SYSTEMS
AB Load balancing scientific codes on massively parallel architectures is becoming an increasingly challenging task. In this paper, we focus on the Community Earth System Model, a widely used climate modeling code. It comprises six components each of which exhibits different scalability patterns. Previously, an analytical performance model has been used to find optimal load-balancing parameter configurations for each component. Nevertheless, for the Community Ice Code component, the analytical performance model is too restrictive to capture its scalability patterns. We therefore developed machine-learning-based load-balancing algorithm. It involves fitting a surrogate model to a small number of load-balancing configurations and their corresponding runtimes. This model is then used to find high-quality parameter configurations. Compared with the current practice of expert-knowledge-based enumeration over feasible configurations, the machine-learning-based load-balancing algorithm requires six times fewer evaluations to find the optimal configuration.
C1 [Balaprakash, Prasanna; Mickelson, Sheri A.; Leyffer, Sven; Jacob, Robert] Argonne Natl Lab, Math & Comp Sci Div, Argonne, IL 60439 USA.
[Balaprakash, Prasanna; Alexeev, Yuri] Argonne Natl Lab, Leadership Comp Facil, Argonne, IL 60439 USA.
[Craig, Anthony] UCAR, Seattle, WA USA.
RP Balaprakash, P (reprint author), Argonne Natl Lab, Math & Comp Sci Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM pbalapra@mcs.anl.gov
NR 21
TC 1
Z9 1
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 79
EP 91
DI 10.1007/978-3-319-17353-5_7
PG 13
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300007
ER
PT S
AU Thornquist, HK
Rajamanickam, S
AF Thornquist, Heidi K.
Rajamanickam, Sivasankaran
BE Dayde, M
Marques, O
Nakajima, K
TI A Hybrid Approach for Parallel Transistor-Level Full-Chip Circuit
Simulation
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
ID LINEAR-SYSTEMS; SOLVER; SUPERLU
AB The computer-aided design (CAD) applications that are fundamental to the electronic design automation industry need to harness the available hardware resources to be able to perform full-chip simulation for modern technology nodes (45nm and below). We will present a hybrid (MPI+threads) approach for parallel transistor-level transient circuit simulation that achieves scalable performance for some challenging large-scale integrated circuits. This approach focuses on the computationally expensive part of the simulator: the linear system solve. Hybrid versions of two iterative linear solver strategies are presented, one takes advantage of block triangular form structure while the other uses a Schur complement technique. Results indicate up to a 27x improvement in total simulation time on 256 cores.
C1 [Thornquist, Heidi K.; Rajamanickam, Sivasankaran] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Thornquist, HK (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM hkthorn@sandia.gov
NR 13
TC 1
Z9 1
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 102
EP 111
DI 10.1007/978-3-319-17353-5_9
PG 10
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300009
ER
PT S
AU Zheng, ZM
Chien, AA
Teranishi, K
AF Zheng, Ziming
Chien, Andrew A.
Teranishi, Keita
BE Dayde, M
Marques, O
Nakajima, K
TI Fault Tolerance in an Inner-Outer Solver: A GVR-Enabled Case Study
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
DE Resilience; Numerical solver; High performance computing
AB Resilience is a major challenge for large-scale systems. It is particularly important for iterative linear solvers, since they take much of the time of many scientific applications. We show that single bit flip errors in the Flexible GMRES iterative linear solver can lead to high computational overhead or even failure to converge to the right answer. Informed by these results, we design and evaluate several strategies for fault tolerance in both inner and outer solvers appropriate across a range of error rates. We implement them, extending Trilinos' solver library with the Global View Resilience (GVR) programming model, which provides multi-stream snapshots, multi-version data structures with portable and rich error checking/recovery. Experimental results validate correct execution with low performance overhead under varied error conditions.
C1 [Zheng, Ziming; Chien, Andrew A.] Univ Chicago, Chicago, IL 60637 USA.
[Teranishi, Keita] Sandia Natl Labs, Livermore, CA 94551 USA.
RP Chien, AA (reprint author), Univ Chicago, Chicago, IL 60637 USA.
EM achien@cs.uchicago.edu
NR 18
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 124
EP 132
DI 10.1007/978-3-319-17353-5_11
PG 9
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300011
ER
PT S
AU Baboulin, M
Li, XYS
Rouet, FH
AF Baboulin, Marc
Li, Xiaoye S.
Rouet, Francois-Henry
BE Dayde, M
Marques, O
Nakajima, K
TI Using Random Butterfly Transformations to Avoid Pivoting in Sparse
Direct Methods
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
ID LINEAR-SYSTEMS
AB We consider the solution of sparse linear systems using direct methods via LU factorization. Unless the matrix is positive definite, numerical pivoting is usually needed to ensure stability, which is costly to implement especially in the sparse case. The Random Butterfly Transformations (RBT) technique provides an alternative to pivoting and is easily parallelizable. The RBT transforms the original matrix into another one that can be factorized without pivoting with probability one. This approach has been successful for dense matrices; in this work, we investigate the sparse case. In particular, we address the issue of fill-in in the transformed system.
C1 [Baboulin, Marc] Univ Paris 11, Inria Saclay, Orsay, France.
[Li, Xiaoye S.; Rouet, Francois-Henry] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Rouet, FH (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
EM fhrouet@lbl.gov
NR 19
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 135
EP 144
DI 10.1007/978-3-319-17353-5_12
PG 10
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300012
ER
PT S
AU Booth, JD
Raghavan, P
AF Booth, Joshua Dennis
Raghavan, Padma
BE Dayde, M
Marques, O
Nakajima, K
TI Hybrid Sparse Linear Solutions with Substituted Factorization
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
AB We develop a computationally less expensive alternative to the direct solution of a large sparse symmetric positive definite system arising from the numerical solution of elliptic partial differential equation models. Our method, substituted factorization, replaces the computationally expensive factorization of certain dense submatrices that arise in the course of direct solution with sparse Cholesky factorization with one or more solutions of triangular systems using substitution. These substitutions fit into the tree-structure commonly used by parallel sparse Cholesky, and reduce the initial factorization cost at the expense of a slight increase cost in solving for a right-hand side vector. Our analysis shows that substituted factorization reduces the number of floating-point operations for the model k x k 5-point finite-difference problem by 10% and empirical tests show execution time reduction on average of 24.4%. On a test suite of three-dimensional problems we observe execution time reduction as high as 51.7% and 43.1% on average.
C1 [Booth, Joshua Dennis] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Raghavan, Padma] Penn State Univ, University Pk, PA 16802 USA.
RP Booth, JD (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA.
EM jdbooth@sandia.gov; raghavan@cse.psu.edu
NR 15
TC 0
Z9 0
U1 0
U2 2
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 145
EP 155
DI 10.1007/978-3-319-17353-5_13
PG 11
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300013
ER
PT S
AU Amestoy, PR
L'Excellent, JY
Rouet, FH
Sid-Lakhdar, WM
AF Amestoy, Patrick R.
L'Excellent, Jean-Yves
Rouet, Francois-Henry
Sid-Lakhdar, Wissam M.
BE Dayde, M
Marques, O
Nakajima, K
TI Modeling 1D Distributed-Memory Dense Kernels for an Asynchronous
Multifrontal Sparse Solver
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
AB To solve sparse systems of linear equations, multifrontal methods rely on dense partial LU decompositions of so-called frontal matrices; we consider a parallel asynchronous setting in which several frontal matrices can be factored simultaneously. In this context, to address performance and scalability issues of acyclic pipelined asynchronous factorization kernels, we study models to revisit properties of left and right-looking variants of partial LU decompositions, study the use of several levels of blocking, before focusing on communication issues. The general purpose sparse solver MUMPS has been modified to implement the proposed algorithms and confirm the properties demonstrated by the models.
C1 [Amestoy, Patrick R.] Univ Toulouse, INPT ENSEEIHT IRIT, Toulouse, France.
[L'Excellent, Jean-Yves] Univ Lyon, Inria, Lyon, France.
[L'Excellent, Jean-Yves; Sid-Lakhdar, Wissam M.] UCBL, CNRS, Inria, LIP,ENS Lyon, Lyon, France.
[Rouet, Francois-Henry] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Sid-Lakhdar, Wissam M.] Univ Lyon, ENS Lyon, Lyon, France.
RP Sid-Lakhdar, WM (reprint author), Univ Lyon, ENS Lyon, Lyon, France.
EM mohamed.sid_lakhdar@ens-lyon.fr
NR 21
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 156
EP 169
DI 10.1007/978-3-319-17353-5_14
PG 14
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300014
ER
PT S
AU Langer, SH
Karlin, I
Marinak, MM
AF Langer, Steven H.
Karlin, Ian
Marinak, Michael M.
BE Dayde, M
Marques, O
Nakajima, K
TI Performance Characteristics of HYDRA - A Multi-physics Simulation Code
from LLNL
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
DE Large-scale simulations in CS&E; Multiscale and multi-physics problems;
Performance analysis
AB HYDRA simulates a variety of experiments carried out at the National Ignition Facility and other high energy density physics facilities. It has packages to simulate radiation transfer, atomic physics, hydrodynamics, laser propagation, and a number of other physics effects. HYDRA has over one million lines of code, includes MPI and thread-level (OpenMP and pthreads) parallelism, has run on a variety of platforms for two decades, and is undergoing active development.
In this paper, we demonstrate that HYDRA's thread-based load balancing approach is very effective. Hardware counters from IBM Blue Gene/Q runs show that none of HYDRA's packages are memory bandwidth limited, a few come close to the maximum integer instruction issue rate, and all are well below the maximum floating point issue rate.
C1 [Langer, Steven H.; Karlin, Ian; Marinak, Michael M.] Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
RP Langer, SH (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94551 USA.
EM langer1@llnl.gov; karlin1@llnl.gov; marinak1@llnl.gov
NR 8
TC 0
Z9 0
U1 1
U2 2
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 173
EP 181
DI 10.1007/978-3-319-17353-5_15
PG 9
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300015
ER
PT S
AU Gates, M
Haidar, A
Dongarra, J
AF Gates, Mark
Haidar, Azzam
Dongarra, Jack
BE Dayde, M
Marques, O
Nakajima, K
TI Accelerating Computation of Eigenvectors in the Dense Nonsymmetric
Eigenvalue Problem
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
ID AGGRESSIVE EARLY DEFLATION; MULTISHIFT QR ALGORITHM; HESSENBERG;
REDUCTION
AB In the dense nonsymmetric eigenvalue problem, work has focused on the Hessenberg reduction and QR iteration, using efficient algorithms and fast, Level 3 BLAS. Comparatively, computation of eigenvectors performs poorly, limited to slow, Level 2 BLAS performance with little speedup on multi-core systems. It has thus become a dominant cost in the solution of the eigenvalue problem. To address this, we present improvements for the eigenvector computation to use Level 3 BLAS and parallelize the triangular solves, achieving good parallel scaling and accelerating the overall eigenvalue problem more than three-fold.
C1 [Gates, Mark; Haidar, Azzam; Dongarra, Jack] Univ Tennessee, Knoxville, TN 37996 USA.
[Dongarra, Jack] Oak Ridge Natl Lab, Oak Ridge, TN USA.
[Dongarra, Jack] Univ Manchester, Manchester, Lancs, England.
RP Gates, M (reprint author), Univ Tennessee, Knoxville, TN 37996 USA.
EM mgates3@eecs.utk.edu; haidar@eecs.utk.edu; dongarra@eecs.utk.edu
NR 9
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 182
EP 191
DI 10.1007/978-3-319-17353-5_16
PG 10
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300016
ER
PT S
AU Boillod-Cerneux, F
Petiton, SG
Calvin, C
Drummond, LA
AF Boillod-Cerneux, France
Petiton, Serge G.
Calvin, Christophe
Drummond, Leroy A.
BE Dayde, M
Marques, O
Nakajima, K
TI Toward Restarting Strategies Tuning for a Krylov Eigenvalue Solver
SO HIGH PERFORMANCE COMPUTING FOR COMPUTATIONAL SCIENCE - VECPAR 2014
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 11th International Conference on High Performance Computing for
Computational Science (VECPAR)
CY JUN 30-JUL 03, 2014
CL Univ Oregon, Eugene, OR
SP Fujitsu Ltd, Intel, Rogue Wave Software, ParaTools
HO Univ Oregon
AB Krylov eigensolvers are used in many scientific fields, such as nuclear physics, page ranking, oil and gas exploration, etc. In this paper, we focus on the ERAM Krylov eigensolver whose convergence is strongly correlated to the Krylov subspace size and the restarting vector v(0), a unit norm vector. We focus on computing the restarting vector v0 to accelerate the ERAM convergence. First, we study different restarting strategies and compare their efficiency. Then, we mix these restarting strategies and show the considerable ERAM convergence improvement. Mixing the restarting strategies optimizes the "numerical efficiency" versus "execution time" ratio as we do not introduce neither additionnal computation nor communications.
C1 [Boillod-Cerneux, France; Petiton, Serge G.] CNRS LIFL, F-59655 Villeneuve Dascq, France.
[Petiton, Serge G.] CEA Saclay, Maison Simulat, F-91191 Gif Sur Yvette, France.
[Calvin, Christophe] CEA Saclay, CEA DEN DANS DM2S, F-91191 Gif Sur Yvette, France.
[Drummond, Leroy A.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Boillod-Cerneux, F (reprint author), CNRS LIFL, Cit Sci,Batiment M3, F-59655 Villeneuve Dascq, France.
EM boillod.france@gmail.com
NR 9
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-17353-5; 978-3-319-17352-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8969
BP 259
EP 268
DI 10.1007/978-3-319-17353-5_22
PG 10
WC Computer Science, Software Engineering; Computer Science, Theory &
Methods; Mathematics, Applied
SC Computer Science; Mathematics
GA BD5SC
UT WOS:000361760300022
ER
PT J
AU Menzel, M
Scharf, O
Nowak, SH
Radtke, M
Reinholz, U
Hischenhuber, P
Buzanich, G
Meyer, A
Lopez, V
McIntosh, K
Streli, C
Havrilla, GJ
Fittschen, UEA
AF Menzel, Magnus
Scharf, Oliver
Nowak, Stanislaw H.
Radtke, Martin
Reinholz, Uwe
Hischenhuber, Peter
Buzanich, Guenter
Meyer, Andreas
Lopez, Velma
McIntosh, Kathryn
Streli, Christina
Havrilla, George Joseph
Fittschen, Ursula Elisabeth Adriane
TI Shading in TXRF: calculations and experimental validation using a color
X-ray camera
SO JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
LA English
DT Article
ID IDEAL SAMPLE SHAPE; FLUORESCENCE ANALYSIS; INTENSITIES
AB Absorption effects in total reflection X-ray fluorescence (TXRF) analysis are important to consider, especially if external calibration is to be applied. With a color X-ray camera (CXC), that enables spatially and energy resolved XRF analysis, the absorption of the primary beam was directly visualized for mL-droplets and an array of pL-droplets printed on a Si-wafer with drop-on-demand technology. As expected, deposits that are hit by the primary beam first shade subsequent droplets, leading to a diminished XRF signal. This shading effect was quantified with enhanced precision making use of sub-pixel analysis that improves the spatial resolution of the camera. The measured absorption was compared to simulated results using three different model calculations. It was found they match very well (average deviation < 10%). Thus errors in quantification due to absorption effects can be accounted for in a more accurate manner.
C1 [Menzel, Magnus] Univ Hamburg, Inst Inorgan & Appl Chem, D-20146 Hamburg, Germany.
[Scharf, Oliver; Nowak, Stanislaw H.] IFG Inst Sci Instruments GmbH, D-12489 Berlin, Germany.
[Radtke, Martin; Reinholz, Uwe; Buzanich, Guenter] BAM Fed Inst Mat Res & Testing, D-12489 Berlin, Germany.
[Meyer, Andreas] Univ Hamburg, Inst Phys Chem, D-20146 Hamburg, Germany.
[Lopez, Velma; McIntosh, Kathryn; Havrilla, George Joseph] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Hischenhuber, Peter; Streli, Christina] TU Wien, Atominst, A-1026 Vienna, Austria.
[Fittschen, Ursula Elisabeth Adriane] Washington State Univ, Pullman, WA 99164 USA.
RP Fittschen, UEA (reprint author), Washington State Univ, Pullman, WA 99164 USA.
EM ursula.fittschen@wsu.edu
RI Nowak, Stanislaw/D-5042-2013; fittschen, ursula/Q-1049-2015;
OI Nowak, Stanislaw/0000-0002-1575-8370; Streli,
Christina/0000-0002-5141-3177; Havrilla, George/0000-0003-2052-7152;
McIntosh, Kathryn/0000-0002-8623-403X
FU Marie Curie Actions - Initial Training Networks (ITN) as an Integrating
Activity Supporting Postgraduate Research with Internships in Industry
and Training Excellence (SPRITE) under EC [317169]; Swiss National
Science Foundation (SNSF) [P2FRP2_148569]; European Commission under the
7th Framework Program through the 'Research Infrastructure' action of
the 'Capacities' program, CALIPSO Grant [312284]
FX The authors would like to thank Gerald Falkenberg and Philipp Alraun
from the DESY for letting us use their microscope and help with the
LM-micrographs. We thank the BAM and HZB for the allocation of
synchrotron radiation beam time. Thanks also to Markus Kramer (AXO
Dresden, Germany) for fruitful discussions. Subpixel analysis has been
supported by Marie Curie Actions - Initial Training Networks (ITN) as an
Integrating Activity Supporting Postgraduate Research with Internships
in Industry and Training Excellence (SPRITE) under EC contract no.
317169. S.H.N acknowledges financial support by the Swiss National
Science Foundation (SNSF), Project No. P2FRP2_148569. P.H. and C.S.
acknowledge this research project has been supported by the European
Commission under the 7th Framework Program through the 'Research
Infrastructure' action of the 'Capacities' program, CALIPSO Grant number
312284.
NR 33
TC 4
Z9 4
U1 1
U2 5
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0267-9477
EI 1364-5544
J9 J ANAL ATOM SPECTROM
JI J. Anal. At. Spectrom.
PY 2015
VL 30
IS 10
BP 2184
EP 2193
DI 10.1039/c5ja00127g
PG 10
WC Chemistry, Analytical; Spectroscopy
SC Chemistry; Spectroscopy
GA CS1NO
UT WOS:000361833300013
ER
PT J
AU Sen, FG
Kinaci, A
Narayanan, B
Gray, SK
Davis, MJ
Sankaranarayanan, SKRS
Chan, MKY
AF Sen, F. G.
Kinaci, A.
Narayanan, B.
Gray, S. K.
Davis, M. J.
Sankaranarayanan, S. K. R. S.
Chan, M. K. Y.
TI Towards accurate prediction of catalytic activity in IrO2 nanoclusters
via first principles-based variable charge force field
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID MOLECULAR-DYNAMICS SIMULATION; OXYGEN EVOLUTION REACTION; AUGMENTED-WAVE
METHOD; IRIDIUM-OXIDE; WATER-OXIDATION; ARTIFICIAL PHOTOSYNTHESIS;
EQUALIZATION METHOD; GIBBS ENERGY; PH-SENSORS; THIN-FILMS
AB IrO2 is one of the most efficient electrocatalysts for the oxygen evolution reaction (OER), and also has other applications such as in pH sensors. Atomistic modeling of IrO2 is critical for understanding the structure, chemistry, and nanoscale dynamics of IrO2 in these applications. Such modeling has remained elusive due to the lack of an empirical force field (EFF) for IrO2. We introduce a first-principles-based EFF that couples the Morse (MS) potential with a variable charge equilibration method, QEq. The EFF parameters are optimized using a genetic algorithm (GA) on a density functional theory (DFT)-based training set. The resultant Morse plus QEq EFF, "MS-Q" in short, successfully reproduces the lattice parameters, elastic constants, binding energies, and internal coordinates of various polymorphs of IrO2 from DFT calculations. More importantly, MS-Q accurately captures key metrics for evaluating structural and chemical properties of catalysts such as surface energetics, equilibrium shape, electrostatic charges, oxygen vacancy formation energies, relative stability of low index rutile IrO2 surfaces, and pressure-induced phase transformations. The MS-Q EFF is used to predict the oxygen binding energy (E-ad), a well-known descriptor for OER activity, on various sites of a nanocatalyst. We find E-ad to be more favorable at low coordination sites, i.e. edges and corners, compared to planar facets; E-ad is also correlated with charge transfer between the adsorbed O and nanocrystal, highlighting the importance of variable charge electrostatics in modeling catalysis on metal oxide surfaces. Our variable charge force field offers encouraging prospects for carrying out large-scale reactive simulations to evaluate catalytic performance of IrO2 surfaces and nanostructures.
C1 [Sen, F. G.; Kinaci, A.; Narayanan, B.; Gray, S. K.; Sankaranarayanan, S. K. R. S.; Chan, M. K. Y.] Ctr Nanoscale Mat, Argonne Natl Lab, Lemont, IL 60439 USA.
[Davis, M. J.] Argonne Natl Lab, Div Chem Sci, Lemont, IL 60439 USA.
[Gray, S. K.; Sankaranarayanan, S. K. R. S.; Chan, M. K. Y.] Univ Chicago, Computat Inst, Chicago, IL 60637 USA.
RP Sankaranarayanan, SKRS (reprint author), Ctr Nanoscale Mat, Argonne Natl Lab, 9700 S Cass Ave, Lemont, IL 60439 USA.
EM skrssank@anl.gov; mchan@anl.gov
OI Narayanan, Badri/0000-0001-8147-1047
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences [DE-AC02-06CH11357]; U.S. DOE Office of Basic Energy Sciences,
Division of Chemical Sciences, Geosciences, and Biosciences
[DE-AC02-06CH11357]; National Science Foundation [ACI-1053575]
FX We acknowledge C. Wolverton and J. Greeley for helpful discussions
regarding the use of genetic algorithms for force field fitting. Use of
the Center for Nanoscale Materials was supported by the U.S. Department
of Energy, Office of Science, Office of Basic Energy Sciences, under
Contract No. DE-AC02-06CH11357. MJD was also supported by the U.S. DOE
Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences, and Biosciences, under Contract No. DE-AC02-06CH11357. We
gratefully acknowledge the computing resources provided on Blues and
Fusion, high-performance computing clusters operated by the Laboratory
Computing Resource Center at Argonne National Laboratory. This work used
the Extreme Science and Engineering Discovery Environment (XSEDE), which
is supported by National Science Foundation grant number
ACI-1053575.88
NR 88
TC 7
Z9 7
U1 13
U2 31
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 2015
VL 3
IS 37
BP 18970
EP 18982
DI 10.1039/c5ta04678e
PG 13
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CR7TE
UT WOS:000361553100022
ER
PT J
AU Li, JB
Miao, JW
Long, GK
Zhang, J
Li, YX
Ganguly, R
Zhao, Y
Liu, Y
Liu, B
Zhang, QC
AF Li, Junbo
Miao, Jianwei
Long, Guankui
Zhang, Jing
Li, Yongxin
Ganguly, Rakesh
Zhao, Yang
Liu, Yi
Liu, Bin
Zhang, Qichun
TI N-Heteroheptacenequinone and N-heterononacenequinone: synthesis,
physical properties, crystal structures and photoelectrochemical
behaviors
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID THIN-FILM TRANSISTORS; SUBSTITUTED HETEROACENE; ORGANIC SEMICONDUCTORS;
CYCLOADDITION REACTION; MEMORY PERFORMANCE; LARGER ACENES; DERIVATIVES;
RINGS; ELECTRONICS; MOBILITIES
AB N-heteroquinones with both quinone and pyrazine as electron-withdrawing moieties can be potential candidates for n-type organic semiconductor materials. Here, two novel soluble N-heteroquinones: 5,9,14,18-tetra-((triisopropylsilyl)ethynyl)-6,8,15,17-tetraazaheptacene-7,16-dione (TAHD) and 6,10,17,21-tetra-((triisopropylsilyl)ethynyl)-7,9,18,20-tetraazanonacene-8,19-dione (TAND) with different lengths have been synthesized and their structures were fully characterized by H-1 NMR, C-13 NMR, HRMS and single crystal analysis. Our studies showed that the shorter TAHD molecules are planar in the solid state without intermolecular pi-pi stacking and the main force to stabilize the packing is the C-H-p interaction between (triisopropylsilyl) ethynyl (TIPS) groups and the backbones. Differently, the larger TAND molecules show slightly twisted structures with the anthracene units bent down and up on the two sites and the dihedral angle between the quinone unit and the anthracene unit is 6.71. Meanwhile, TAND molecules adopt face-to-face two-dimensional (2D) brickwork arrangement, and the distances between pi planes are 3.63 and 3.38 nm, respectively, suggesting the existence of pi-pi interactions. The visible-light-driven photoelectrochemical behaviors showed that both TAHD and TAND are n-type semiconductors. However, TAHD shows unstable photovoltage response and lower photocurrent due to the absence of pi-pi interaction while TAND shows stable photovoltage response and a relatively high photocurrent. Our results suggested that the length of the linear N-heteroquinones has large effects on their physical properties, crystal packing and photoelectrochemical behaviors.
C1 [Li, Junbo; Long, Guankui; Zhang, Jing; Zhao, Yang; Zhang, Qichun] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore.
[Li, Junbo] Wuhan Inst Technol, Sch Chem & Environm Engn, Wuhan 430074, Peoples R China.
[Miao, Jianwei; Liu, Bin] Nanyang Technol Univ, Sch Chem & Biomed Engn, Singapore 637459, Singapore.
[Li, Yongxin; Ganguly, Rakesh; Zhang, Qichun] Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore.
[Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Zhang, QC (reprint author), Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore.
EM Liubin@ntu.edu.sg; qczhang@ntu.edu.sg
RI zhang, qichun/A-2253-2011; Miao, Jianwei/B-7946-2016; Liu,
yi/A-3384-2008; Foundry, Molecular/G-9968-2014; Liu, Bin/C-4638-2013;
Zhao, Yang/D-1014-2009;
OI Liu, yi/0000-0002-3954-6102; Zhao, Yang/0000-0002-7916-8687; Long,
Guankui/0000-0002-1826-3736; Ganguly, Rakesh/0000-0002-9523-6918
FU AcRF from MOE [RG 133/14, ARC 20/12, ARC 2/13]; CREATE program
(Nanomaterials for Energy and Water Management) from NRF, Singapore;
State Key Laboratory of Supramolecular Structure and Materials, Jilin
University, China [sklssm2015027]; Singapore National Research
Foundation through the Competitive Research Programme (CRP)
[NRF-CRP5-2009-04]; Molecular Foundry - Office of Science, Office of
Basic Energy Sciences, of the U.S. Department of Energy
[DE-AC02-05CH11231]
FX Q.Z. acknowledges financial support from AcRF Tier 1 (RG 133/14) and
Tier 2 (ARC 20/12 and ARC 2/13) from MOE, and the CREATE program
(Nanomaterials for Energy and Water Management) from NRF, Singapore.
Q.Z. also thanks the support from Open Project of State Key Laboratory
of Supramolecular Structure and Materials (Grant number: sklssm2015027),
Jilin University, China. J.L., G.L. and Y.Z. are supported by the
Singapore National Research Foundation through the Competitive Research
Programme (CRP) under Project No. NRF-CRP5-2009-04. Y.L. thanks the
support from the Molecular Foundry, which is supported by the Office of
Science, Office of Basic Energy Sciences, of the U.S. Department of
Energy under Contract No. DE-AC02-05CH11231.
NR 59
TC 4
Z9 4
U1 3
U2 20
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7526
EI 2050-7534
J9 J MATER CHEM C
JI J. Mater. Chem. C
PY 2015
VL 3
IS 38
BP 9877
EP 9884
DI 10.1039/c5tc02010g
PG 8
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CS1OI
UT WOS:000361835600014
ER
PT J
AU Yan, XB
Jiao, TF
Balan, L
Chen, XQ
Hu, MZ
Liu, WW
AF Yan, Xingbin
Jiao, Tifeng
Balan, Lavinia
Chen, Xinqing
Hu, Michael Z.
Liu, Wenwen
TI Chemical Functionalization, Self-Assembly, and Applications of
Nanomaterials and Nanocomposites 2014
SO JOURNAL OF NANOMATERIALS
LA English
DT Editorial Material
C1 [Yan, Xingbin] Chinese Acad Sci, Lanzhou Inst Chem Phys, Lab Clean Energy Chem & Mat, Lanzhou 730000, Peoples R China.
[Yan, Xingbin] Chinese Acad Sci, Lanzhou Inst Chem Phys, State Key Lab Solid Lubricat, Lanzhou 730000, Peoples R China.
[Jiao, Tifeng] Yanshan Univ, Sch Environm & Chem Engn, Qinhuangdao 066004, Peoples R China.
[Balan, Lavinia] Inst Mat Sci Mulhouse IS2M, F-68057 Mulhouse, France.
[Hu, Michael Z.] Hong Kong Univ Sci & Technol, Dept Chem & Biomol Engn, Kowloon 00852, Hong Kong, Peoples R China.
[Hu, Michael Z.] Oak Ridge Natl Lab, Energy & Transportat Sci Div, Oak Ridge, TN 37831 USA.
[Liu, Wenwen] Nanyang Technol Univ, Sch Elect & Elect Engn, Singapore 639798, Singapore.
RP Yan, XB (reprint author), Chinese Acad Sci, Lanzhou Inst Chem Phys, Lab Clean Energy Chem & Mat, Lanzhou 730000, Peoples R China.
EM xbyan@licp.cas.cn
RI Balan, Lavinia/L-5866-2016; Yan, Xingbin/B-2408-2014;
OI Yan, Xingbin/0000-0002-9976-8815; Hu, Michael/0000-0001-8461-9684
NR 0
TC 0
Z9 0
U1 1
U2 5
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-4110
EI 1687-4129
J9 J NANOMATER
JI J. Nanomater.
PY 2015
AR 953926
DI 10.1155/2015/953926
PG 1
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA CR9PN
UT WOS:000361689000001
ER
PT J
AU Sontag, RL
Mihai, C
Orr, G
Savchenko, A
Skarina, T
Cui, H
Cort, JR
Adkins, JN
Brown, RN
AF Sontag, Ryan L.
Mihai, Cosmin
Orr, Galya
Savchenko, Alexei
Skarina, Tatiana
Cui, Hong
Cort, John R.
Adkins, Joshua N.
Brown, Roslyn N.
TI Electroporation of Functional Bacterial Effectors into Mammalian Cells
SO JOVE-JOURNAL OF VISUALIZED EXPERIMENTS
LA English
DT Article
DE Immunology; Issue 95; electroporation; protein; transfection;
expression; localization; confocal microscopy; Salmonella; effector
ID ENTERICA SEROVAR TYPHIMURIUM; PROTEIN SECRETION SYSTEMS; HIGHLY
EFFICIENT METHOD; RESTRICTION ENDONUCLEASES; MONOCLONAL-ANTIBODIES;
LIVING CELLS; SALMONELLA; MACROMOLECULES; PATHOGENS; DELIVERY
AB The study of protein interactions in the context of living cells can generate critical information about localization, dynamics, and interacting partners. This information is particularly valuable in the context of host-pathogen interactions. Many pathogen proteins function within host cells in a variety of way such as, enabling evasion of the host immune system and survival within the intracellular environment. To study these pathogen-protein host-cell interactions, several approaches are commonly used, including: in vivo infection with a strain expressing a tagged or mutant protein, or introduction of pathogen genes via transfection or transduction. Each of these approaches has advantages and disadvantages. We sought a means to directly introduce exogenous proteins into cells. Electroporation is commonly used to introduce nucleic acids into cells, but has been more rarely applied to proteins although the biophysical basis is exactly the same. A standard electroporator was used to introduce affinity-tagged bacterial effectors into mammalian cells. Human epithelial and mouse macrophage cells were cultured by traditional methods, detached, and placed in 0.4 cm gap electroporation cuvettes with an exogenous bacterial pathogen protein of interest (e.g. Salmonella Typhimurium GtgE). After electroporation (0.3 kV) and a short (4 hr) recovery period, intracellular protein was verified by fluorescently labeling the protein via its affinity tag and examining spatial and temporal distribution by confocal microscopy. The electroporated protein was also shown to be functional inside the cell and capable of correct subcellular trafficking and protein-protein interaction. While the exogenous proteins tended to accumulate on the surface of the cells, the electroporated samples had large increases in intracellular effector concentration relative to incubation alone. The protocol is simple and fast enough to be done in a parallel fashion, allowing for high-throughput characterization of pathogen proteins in host cells including subcellular targeting and function of virulence proteins.
C1 [Sontag, Ryan L.; Cort, John R.; Adkins, Joshua N.] Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
[Mihai, Cosmin; Orr, Galya] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
[Savchenko, Alexei; Skarina, Tatiana; Cui, Hong] Univ Toronto, Struct Prote Grp, Ontario Ctr Struct Prote, Toronto, ON M5S 1A1, Canada.
[Brown, Roslyn N.] Washington State Univ, Ctr Bioprod & Bioenergy, Pullman, WA 99164 USA.
RP Adkins, JN (reprint author), Pacific NW Natl Lab, Div Biol Sci, Richland, WA 99352 USA.
EM Joshua.Adkins@pnnl.gov; roslyn.brown@wsu.edu
FU NIGMS, National Institutes of Health [GM094623]
FX This work was supported by NIGMS, National Institutes of Health
(GM094623). Significant portions of this work were performed in the
Environmental Molecular Sciences Laboratory, a DOE/BER national
scientific user facility located at the Pacific Northwest National
Laboratory (PNNL). PNNL is operated for the DOE by Battelle under
Contract DE-AC05-76RLO1830.
NR 35
TC 0
Z9 0
U1 2
U2 5
PU JOURNAL OF VISUALIZED EXPERIMENTS
PI CAMBRIDGE
PA 1 ALEWIFE CENTER, STE 200, CAMBRIDGE, MA 02140 USA
SN 1940-087X
J9 JOVE-J VIS EXP
JI J. Vis. Exp.
PD JAN
PY 2015
IS 95
AR e52296
DI 10.3791/52296
PG 13
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CR7MA
UT WOS:000361532900046
ER
PT J
AU Zhang, C
Xu, T
AF Zhang, Chen
Xu, Ting
TI Co-assembly of cyclic peptide nanotubes and block copolymers in thin
films: controlling the kinetic pathway
SO NANOSCALE
LA English
DT Article
ID NANOPOROUS MEMBRANES; MOLECULAR-DYNAMICS; ASSEMBLIES; SEPARATION;
COMPOSITES; GENERATION; FILTRATION; TRANSPORT; PORE
AB Directed co-assembly of polymer-conjugated cyclic peptide nanotubes (CPNs) and block copolymers in thin films is a viable approach to fabricate sub-nanometer porous membranes without synthesizing nanotubes with identical length and vertical alignment. Here we show that the process is pathway dependent and successful co-assembly requires eliminating CPNs larger than 100 nm in solution. Optimizing polymer-solvent interactions can improve conjugate dispersion to a certain extent, but this limits thin film fabrication. Introduction of a trace amount of hydrogen-bond blockers, such as trifluoroacetic acid by vapor absorption, is more effective to reduce CPN aggregation in solution and circumvents issues of solvent immiscibility. This study provides critical insights into guided assemblies within nanoscopic frameworks toward sub-nanometer porous membranes.
C1 [Zhang, Chen; Xu, Ting] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Xu, Ting] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Xu, Ting] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Chem, Berkeley, CA 94720 USA.
RP Xu, T (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
EM tingxu@berkeley.edu
FU National Science Foundation [CBET-1235439]; ARO [W91NF-09-1-0374]
FX This work was supported by the National Science Foundation through grant
CBET-1235439. Initial exploration of the TFA study was supported by ARO
W91NF-09-1-0374. GISAXS measurements were carried out at beamline 7.3.3
at the Advanced Light Source at Lawrence Berkeley National Laboratory,
and 8-ID at Advanced Photon Source at Argonne National Laboratory. We
thank T. Yee for assisting the synthesis of AK4-4P2K and Dr Y. Qiu for
valuable discussions.
NR 35
TC 1
Z9 1
U1 6
U2 20
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 2015
VL 7
IS 37
BP 15117
EP 15121
DI 10.1039/c5nr03915k
PG 5
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CR9KU
UT WOS:000361675300015
PM 26355605
ER
PT J
AU Zhu, J
Han, Y
Kumar, R
He, Y
Hong, K
Bonnesen, PV
Sumpter, BG
Smith, SC
Smith, GS
Ivanov, IN
Do, C
AF Zhu, J.
Han, Y.
Kumar, R.
He, Y.
Hong, K.
Bonnesen, P. V.
Sumpter, B. G.
Smith, S. C.
Smith, G. S.
Ivanov, I. N.
Do, C.
TI Controlling molecular ordering in solution-state conjugated polymers
SO NANOSCALE
LA English
DT Article
ID DIBLOCK COPOLYMERS; CHEMICAL SENSORS; ENERGY-TRANSFER; SOLAR-CELLS;
THIN-FILM; SURFACTANT; CRYSTALS; NANOSTRUCTURES; NANOPARTICLES;
POLYTHIOPHENE
AB Rationally encoding molecular interactions that can control the assembly structure and functional expression in a solution of conjugated polymers hold great potential for enabling optimal organic optoelectronic and sensory materials. In this work, we show that thermally-controlled and surfactant-guided assembly of water-soluble conjugated polymers in aqueous solution is a simple and effective strategy to generate optoelectronic materials with the desired molecular ordering. We have studied a conjugated polymer consisting of a hydrophobic thiophene backbone and hydrophilic, thermo-responsive ethylene oxide side groups, which shows a step-wise, multi-dimensional assembly in water. By incorporating the polymer into phase-segregated domains of an amphiphilic surfactant in solution, we demonstrate that both chain conformation and degree of molecular ordering of the conjugated polymer can be tuned in hexagonal, micellar and lamellar phases of the surfactant solution. The controlled molecular ordering in conjugated polymer assembly is demonstrated as a key factor determining the electronic interaction and optical function.
C1 [Zhu, J.; Kumar, R.; He, Y.; Hong, K.; Bonnesen, P. V.; Sumpter, B. G.; Ivanov, I. N.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Han, Y.; Smith, G. S.; Do, C.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA.
[Kumar, R.; Sumpter, B. G.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.
[Smith, S. C.] Integrated Mat Design Ctr, Sch Chem Engn, Sydney, NSW 2052, Australia.
RP Ivanov, IN (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM ivanovin@ornl.gov; doc1@ornl.gov
RI Sumpter, Bobby/C-9459-2013; Kumar, Rajeev/Q-2255-2015; Bonnesen,
Peter/A-1889-2016; Zhu, Jiahua/F-3204-2012; Smith, Gregory/D-1659-2016;
Han, Youngkyu/D-2271-2016; Do, Changwoo/A-9670-2011; Smith,
Sean/H-5003-2015; Hong, Kunlun/E-9787-2015
OI ivanov, ilia/0000-0002-6726-2502; Sumpter, Bobby/0000-0001-6341-0355;
Kumar, Rajeev/0000-0001-9494-3488; Bonnesen, Peter/0000-0002-1397-8281;
Zhu, Jiahua/0000-0003-2889-3421; Smith, Gregory/0000-0001-5659-1805;
Han, Youngkyu/0000-0002-2021-8520; Do, Changwoo/0000-0001-8358-8417;
Smith, Sean/0000-0002-5679-8205; Hong, Kunlun/0000-0002-2852-5111
FU Laboratory Directed Research and Development program at Oak Ridge
National Laboratory; U.S. DOE [DE-AC02-06CH11357]; Scientific User
Facilities Division, Office of Basic Energy Sciences, US Department of
Energy
FX This work was supported by the Laboratory Directed Research and
Development program at Oak Ridge National Laboratory. Use of the
Advanced Photon Source, an Office of Science User Facility operated for
the U.S. Department of Energy (DOE) Office of Science by Argonne
National Laboratory, was supported by the U.S. DOE under Contract no.
DE-AC02-06CH11357. Part of the research conducted at ORNL's Spallation
Neutron Source was sponsored by the Scientific User Facilities Division,
Office of Basic Energy Sciences, US Department of Energy.
NR 49
TC 4
Z9 4
U1 3
U2 30
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 2015
VL 7
IS 37
BP 15134
EP 15141
DI 10.1039/c5nr02037a
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CR9KU
UT WOS:000361675300018
PM 26242896
ER
PT J
AU Han, GS
Chung, HS
Kim, DH
Kim, BJ
Lee, JW
Park, NG
Cho, IS
Lee, JK
Lee, S
Jung, HS
AF Han, Gill Sang
Chung, Hyun Suk
Kim, Dong Hoe
Kim, Byeong Jo
Lee, Jin-Wook
Park, Nam-Gyu
Cho, In Sun
Lee, Jung-Kun
Lee, Sangwook
Jung, Hyun Suk
TI Epitaxial 1D electron transport layers for high-performance perovskite
solar cells
SO NANOSCALE
LA English
DT Article
ID NANOCRYSTALLINE TIO2 FILMS; CHARGE-COLLECTION; ZNO NANOROD;
ENERGY-CONVERSION; RU ELECTRODE; RUTILE TIO2; LOW-COST; EFFICIENCY;
DEPOSITION; GROWTH
AB We demonstrate high-performance perovskite solar cells with excellent electron transport properties using a one-dimensional (1D) electron transport layer (ETL). The 1D array-based ETL is comprised of 1D SnO2 nanowires (NWs) array grown on a F:SnO2 transparent conducting oxide substrate and rutile TiO2 nanoshells epitaxially grown on the surface of the 1D SnO2 NWs. The optimized devices show more than 95% internal quantum yield at 750 nm, and a power conversion efficiency (PCE) of 14.2%. The high quantum yield is attributed to dramatically enhanced electron transport in the epitaxial TiO2 layer, compared to that in conventional nanoparticle-based mesoporous TiO2 (mp-TiO2) layers. In addition, the open space in the 1D array-based ETL increases the prevalence of uniform TiO2/perovskite junctions, leading to reproducible device performance with a high fill factor. This work offers a method to achieve reproducible, high-efficiency perovskite solar cells with high-speed electron transport.
C1 [Han, Gill Sang; Chung, Hyun Suk; Kim, Byeong Jo; Jung, Hyun Suk] Sungkyunkwan Univ, Sch Adv Mat Sci & Engn, Suwon 440746, South Korea.
[Han, Gill Sang; Lee, Jung-Kun] Univ Pittsburgh, Dept Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA.
[Kim, Dong Hoe] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA.
[Lee, Jin-Wook; Park, Nam-Gyu] Sungkyunkwan Univ, Sch Chem Engn, Suwon 440746, South Korea.
[Lee, Jin-Wook; Park, Nam-Gyu] Sungkyunkwan Univ, Dept Energy Sci, Suwon 440746, South Korea.
[Cho, In Sun] Ajou Univ, Dept Mat Sci & Engn & Energy Syst Res, Suwon 443749, South Korea.
[Lee, Sangwook] Kyungpook Natl Univ, Sch Mat Sci & Engn, Taegu 41566, South Korea.
RP Jung, HS (reprint author), Sungkyunkwan Univ, Sch Adv Mat Sci & Engn, Suwon 440746, South Korea.
EM wook2@knu.ac.kr; hsjung1@skku.edu
RI Lee, Sangwook/O-9166-2015; Han, Gill Sang/P-8395-2015; Park,
Nam-Gyu/F-2477-2014;
OI Lee, Sangwook/0000-0002-3535-0241; Han, Gill Sang/0000-0002-3974-2138;
Jung, Hyun Suk/0000-0002-7803-6930
FU National Research Foundation of Korea (NRF) - Ministry of Science, ICT &
Future Planning (MSIP) of Korea [NRF-2014R1A4A1008474]; Nano Material
Technology Development Program [2012M3A7B4049967]; Global Frontier R&D
Program on Center for Multiscale Energy System [2012M3A6A7054855]
FX This work was supported by the National Research Foundation of Korea
(NRF) grants funded by the Ministry of Science, ICT & Future Planning
(MSIP) of Korea under contracts no. NRF-2014R1A4A1008474,
2012M3A7B4049967 (Nano Material Technology Development Program) and
2012M3A6A7054855 (Global Frontier R&D Program on Center for Multiscale
Energy System).
NR 56
TC 9
Z9 9
U1 21
U2 112
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 2015
VL 7
IS 37
BP 15284
EP 15290
DI 10.1039/c5nr03476k
PG 7
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CR9KU
UT WOS:000361675300036
PM 26324759
ER
PT J
AU Paraskevaidis, C
Kuykendall, T
Melli, M
Weber-Bargioni, A
Schuck, PJ
Schwartzberg, A
Dhuey, S
Cabrini, S
Grebel, H
AF Paraskevaidis, Charilaos
Kuykendall, Tevye
Melli, Mauro
Weber-Bargioni, Alexander
Schuck, P. James
Schwartzberg, Adam
Dhuey, Scott
Cabrini, Stefano
Grebel, Haim
TI Gain and Raman line-broadening with graphene coated diamond-shape
nano-antennas
SO NANOSCALE
LA English
DT Article
ID SUSPENDED GRAPHENE; SCATTERING; SPECTROSCOPY; SURFACE; PLASMONICS;
SPECTRA; STRAIN; NANOSTRUCTURES; TEMPERATURE; SEPARATION
AB Using Surface Enhanced Raman Scattering (SERS), we report on intensity-dependent broadening in graphene-deposited broad-band antennas. The antenna gain curve includes both the incident frequency and some of the scattered mode frequencies. By comparing antennas with various gaps and types (bowtie vs. diamond-shape antennas) we make the case that the line broadening did not originate from strain, thermal or surface potential. Strain, if present, further shifts and broadens those Raman lines that are included within the antenna gain curve.
C1 [Paraskevaidis, Charilaos; Grebel, Haim] New Jersey Inst Technol, Elect Imaging Ctr, Newark, NJ 07102 USA.
[Kuykendall, Tevye; Melli, Mauro; Weber-Bargioni, Alexander; Schuck, P. James; Schwartzberg, Adam; Dhuey, Scott; Cabrini, Stefano] Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
RP Grebel, H (reprint author), New Jersey Inst Technol, Elect Imaging Ctr, Newark, NJ 07102 USA.
EM grebel@njit.edu
RI Foundry, Molecular/G-9968-2014
FU Office of Science, Office of Basic Energy Sciences, of U.S. Department
of Energy [DE-AC02-05CH11231]
FX We thank E. Wood from the molecular Foundry at LBL for technical
support. Portion of this work were performed as a user project at the
Molecular Foundry, 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 1
Z9 1
U1 5
U2 24
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 2015
VL 7
IS 37
BP 15321
EP 15331
DI 10.1039/c5nr03893f
PG 11
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CR9KU
UT WOS:000361675300040
PM 26332298
ER
PT J
AU Zhu, J
Han, Y
Kumar, R
He, Y
Hong, K
Bonnesen, PV
Sumpter, BG
Smith, SC
Smith, GS
Ivanov, IN
Do, C
AF Zhu, J.
Han, Y.
Kumar, R.
He, Y.
Hong, K.
Bonnesen, P. V.
Sumpter, B. G.
Smith, S. C.
Smith, G. S.
Ivanov, I. N.
Do, C.
TI Controlling molecular ordering in solution-state conjugated polymers
(vol 7, pg 15134, 2015)
SO NANOSCALE
LA English
DT Correction
C1 [Zhu, J.; Kumar, R.; He, Y.; Hong, K.; Bonnesen, P. V.; Sumpter, B. G.; Ivanov, I. N.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Han, Y.; Smith, G. S.; Do, C.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA.
[Kumar, R.; Sumpter, B. G.] Oak Ridge Natl Lab, Div Math & Comp Sci, Oak Ridge, TN 37831 USA.
[Smith, S. C.] Integrated Mat Design Ctr, Sch Chem Engn, Sydney, NSW 2052, Australia.
RP Ivanov, IN (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RI Sumpter, Bobby/C-9459-2013; Kumar, Rajeev/Q-2255-2015; Smith,
Gregory/D-1659-2016; Do, Changwoo/A-9670-2011; Hong, Kunlun/E-9787-2015
OI Sumpter, Bobby/0000-0001-6341-0355; Kumar, Rajeev/0000-0001-9494-3488;
Smith, Gregory/0000-0001-5659-1805; Do, Changwoo/0000-0001-8358-8417;
Hong, Kunlun/0000-0002-2852-5111
NR 1
TC 0
Z9 0
U1 1
U2 6
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 2015
VL 7
IS 37
BP 15507
EP 15507
DI 10.1039/c5nr90161h
PG 1
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CR9KU
UT WOS:000361675300060
PM 26340069
ER
PT J
AU Das, S
Keum, JK
Browning, JF
Gu, G
Yang, B
Dyck, O
Do, C
Chen, W
Chen, JH
Ivanov, IN
Hong, KL
Rondinone, AJ
Joshi, PC
Geohegan, DB
Duscher, G
Xiao, K
AF Das, Sanjib
Keum, Jong K.
Browning, James F.
Gu, Gong
Yang, Bin
Dyck, Ondrej
Do, Changwoo
Chen, Wei
Chen, Jihua
Ivanov, Ilia N.
Hong, Kunlun
Rondinone, Adam J.
Joshi, Pooran C.
Geohegan, David B.
Duscher, Gerd
Xiao, Kai
TI Correlating high power conversion efficiency of PTB7: PC71 BM inverted
organic solar cells with nanoscale structures
SO NANOSCALE
LA English
DT Article
ID CAST THIN-FILM; QUANTUM EFFICIENCY; MORPHOLOGY; BLENDS; BULK; ADDITIVES;
ORDER
AB Advances in material design and device engineering led to inverted organic solar cells (i-OSCs) with superior power conversion efficiencies (PCEs) compared to their "conventional" counterparts, in addition to the well-known better ambient stability. Here, we report an in-depth morphology study of the i-OSC active and cathode modifying layers, employing a model system with a well-established bulk-heterojunction, PTB7:PC71BM as the active layer and poly-[(9,9-bis(3'-(N,N-dimethylamino)propyl)-2,7-fluorene)-alt- 2,7-(9,9-dioctylfluorene)] (PFN) as the cathode surface modifying layer. We have also identified the role of a processing additive, 1,8-diiodooctane (DIO), used in the spin-casting of the active layer to increase PCE. Using various characterization techniques, we demonstrate that the high PCEs of i-OSCs are due to the diffusion of electron-accepting PC71BM into the PFN layer, resulting in improved electron transport. The diffusion occurs when residual solvent molecules in the spun-cast film act as a plasticizer. Addition of DIO to the casting solution results in more PC71BM diffusion and therefore more efficient electron transport. This work provides important insight and guidance to further enhancement of i-OSC performance by materials and interface engineering.
C1 [Das, Sanjib; Gu, Gong] Univ Tennessee, Dept Elect Engn & Comp Sci, Knoxville, TN 37996 USA.
[Keum, Jong K.; Yang, Bin; Chen, Jihua; Ivanov, Ilia N.; Hong, Kunlun; Rondinone, Adam J.; Geohegan, David B.; Xiao, Kai] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
[Keum, Jong K.; Browning, James F.; Do, Changwoo] Oak Ridge Natl Lab, Neutron Sci Directorate, Oak Ridge, TN 37831 USA.
[Dyck, Ondrej; Duscher, Gerd] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
[Chen, Wei] Argonne Natl Lab, Mat Sci Div, Lemont, IL 60439 USA.
[Chen, Wei] Univ Chicago, Inst Mol Engn, Chicago, IL 60637 USA.
[Joshi, Pooran C.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Keum, JK (reprint author), Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
EM keumjk@ornl.gov; xiaok@ornl.gov
RI Chen, Wei/G-6055-2011; Das, Sanjib/A-9255-2017; Keum, Jong/N-4412-2015;
Hong, Kunlun/E-9787-2015; Rondinone, Adam/F-6489-2013; Dyck,
Ondrej/A-3294-2016; Yang, Bin/P-8529-2014; Browning, James/C-9841-2016;
Duscher, Gerd/G-1730-2014; Chen, Jihua/F-1417-2011; Geohegan,
David/D-3599-2013; Do, Changwoo/A-9670-2011
OI Chen, Wei/0000-0001-8906-4278; Das, Sanjib/0000-0002-5281-4458; Keum,
Jong/0000-0002-5529-1373; Hong, Kunlun/0000-0002-2852-5111; Rondinone,
Adam/0000-0003-0020-4612; Dyck, Ondrej/0000-0001-8200-9874; Yang,
Bin/0000-0002-5667-9126; Browning, James/0000-0001-8379-259X; Duscher,
Gerd/0000-0002-2039-548X; Chen, Jihua/0000-0001-6879-5936; Geohegan,
David/0000-0003-0273-3139; Do, Changwoo/0000-0001-8358-8417
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Sciences and Engineering Division; U.S. Department of Energy
(DOE) by Argonne National Laboratory [DE-AC02-06CH11357]; Scientific
User Facilities Division, U.S. Department of Energy
FX This research was conducted at the Center for Nanophase Materials
Sciences (CNMS) and Spallation Neutron Source (SNS), which are sponsored
at Oak Ridge National Laboratory by the Scientific User Facilities
Division, U.S. Department of Energy. Work by Wei Chen was supported by
the U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Sciences and Engineering Division. This research used
resources of the Advanced Photon Source, a U.S. Department of Energy
(DOE) Office of Science User Facility operated for the DOE Office of
Science by Argonne National Laboratory under Contract No.
DE-AC02-06CH11357.
NR 36
TC 11
Z9 11
U1 5
U2 64
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 2015
VL 7
IS 38
BP 15576
EP 15583
DI 10.1039/c5nr03332b
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CS1NV
UT WOS:000361834100004
PM 26220775
ER
PT J
AU Wu, Q
Zhang, XP
Sun, SW
Wan, N
Pan, D
Bai, Y
Zhu, HY
Hu, YS
Dai, S
AF Wu, Qing
Zhang, Xiaoping
Sun, Shuwei
Wan, Ning
Pan, Du
Bai, Ying
Zhu, Huiyuan
Hu, Yong-Sheng
Dai, Sheng
TI Improved electrochemical performance of spinel LiMn1.5Ni0.5O4 through
MgF2 nano-coating
SO NANOSCALE
LA English
DT Article
ID LITHIUM-ION BATTERIES; LICOO2 CATHODE MATERIALS; SECONDARY BATTERIES;
SURFACE MODIFICATION; LINI0.5MN1.5O4 SPINEL; ETHYLENE CARBONATE; ANODE
MATERIAL; HIGH-CAPACITY; LI; ELECTROLYTE
AB A spinel LiMn1.5Ni0.5O4 (LMNO) cathode material synthesized by a sol-gel method is modified by MgF2 nano-coating via a wet coating strategy. The results of X-ray diffraction (XRD), Raman spectroscopy, field emission scanning electron microscopy (FESEM) and high resolution transmission electron microscopy (HRTEM) showed that the MgF2 nano-coating layers do not physically change the bulk structure of the pristine material. Compared with the pristine compound, the MgF2-coated LMNO electrodes display enhanced cycling stabilities. Particularly, the 5 wt% MgF2-coated LMNO demonstrates the best reversibility, with a capacity retention of 89.9% after 100 cycles, much higher than that of the pristine material, 69.3%. The dQ/dV analysis and apparent Li+ diffusion coefficient calculation prove that the kinetic properties are enhanced after MgF2 surface modification, which partly explains the improved electrochemical performances. Electrochemical impedance spectroscopy (EIS) and Fourier transform infrared spectroscopy (FTIR) data confirm that the MgF2 coating layer helps in suppressing the fast growth of the solid electrolyte interface (SEI) film in repeated cycling, which effectively stabilizes the spinel structure. Additionally, differential scanning calorimetry (DSC) tests show that the MgF2 nano-coating layer also helps in enhancing the thermal stability of the LMNO cathode.
C1 [Wu, Qing; Zhang, Xiaoping; Sun, Shuwei; Wan, Ning; Pan, Du; Bai, Ying] Henan Univ, Key Lab Photovolta Mat Henan Prov, Kaifeng 475004, Peoples R China.
[Wu, Qing; Zhang, Xiaoping; Sun, Shuwei; Wan, Ning; Pan, Du; Bai, Ying] Henan Univ, Sch Phys & Elect, Kaifeng 475004, Peoples R China.
[Bai, Ying; Zhu, Huiyuan; Dai, Sheng] Oak Ridge Natl Lab, Chem Sci Div, Oak Ridge, TN 37831 USA.
[Hu, Yong-Sheng] Chinese Acad Sci, Inst Phys, Beijing 100190, Peoples R China.
RP Bai, Y (reprint author), Henan Univ, Key Lab Photovolta Mat Henan Prov, Kaifeng 475004, Peoples R China.
EM ybai@henu.edu.cn
RI Hu, Yong-Sheng/H-1177-2011; Dai, Sheng/K-8411-2015
OI Hu, Yong-Sheng/0000-0002-8430-6474; Dai, Sheng/0000-0002-8046-3931
FU National Natural Science Foundation of China [50902044]; 863 Program of
China [2015AA034201]; China Scholarship Council [201308410027]; U.S.
Department of Energy's Office of Basic Energy Science, Division of
Materials Sciences and Engineering, under UT-Battelle, LLC.
FX This work was supported by the National Natural Science Foundation of
China (50902044), the 863 Program of China (2015AA034201), the State
Scholarship Fund from China Scholarship Council (201308410027), and the
U.S. Department of Energy's Office of Basic Energy Science, Division of
Materials Sciences and Engineering, under contract with UT-Battelle,
LLC.
NR 50
TC 9
Z9 9
U1 9
U2 61
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 2015
VL 7
IS 38
BP 15609
EP 15617
DI 10.1039/c5nr03564c
PG 9
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CS1NV
UT WOS:000361834100010
PM 26204097
ER
PT J
AU Beller, HR
Lee, TS
Katz, L
AF Beller, Harry R.
Lee, Taek Soon
Katz, Leonard
TI Natural products as biofuels and bio-based chemicals: fatty acids and
isoprenoids
SO NATURAL PRODUCT REPORTS
LA English
DT Review
ID UNSPECIFIC BACTERIAL ACYLTRANSFERASE; ENGINEERING ESCHERICHIA-COLI;
TO-HEAD HYDROCARBON; SACCHAROMYCES-CEREVISIAE; MICROBIAL-PRODUCTION;
LONG-CHAIN; SYNTHETIC BIOLOGY; METHYL KETONES; SARCINA LUTEA;
ETHYL-ESTERS
AB Although natural products are best known for their use in medicine and agriculture, a number of fatty acid-derived and isoprenoid natural products are being developed for use as renewable biofuels and bio-based chemicals. This review summarizes recent work on fatty acid-derived compounds (fatty acid alkyl esters, fatty alcohols, medium- and short-chain methyl ketones, alkanes, alpha-olefins, and long-chain internal alkenes) and isoprenoids, including hemiterpenes (e.g., isoprene and isopentanol), monoterpenes (e.g., limonene), and sesquiterpenes (e.g., farnesene and bisabolene).
C1 [Beller, Harry R.; Lee, Taek Soon] Joint BioEnergy Inst JBEI, Emeryville, CA 94608 USA.
[Katz, Leonard] Synthet Biol Engn Res Ctr, Emeryville, CA 94608 USA.
RP Katz, L (reprint author), Synthet Biol Engn Res Ctr, 5885 Hollis St, Emeryville, CA 94608 USA.
EM HRBeller@lbl.gov; TSLee@lbl.gov; katzl@berkeley.edu
RI Beller, Harry/H-6973-2014
FU Office of Science, Office of Biological and Environmental Research, of
the U.S. Department of Energy [DE-AC02-05CH11231]; National Science
Foundation [0540879]
FX This work conducted by the Joint BioEnergy Institute was supported by
the Office of Science, Office of Biological and Environmental Research,
of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
LK is supported by the National Science Foundation under the Cooperative
Agreement 0540879 to UC Berkeley.
NR 152
TC 12
Z9 14
U1 14
U2 47
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0265-0568
EI 1460-4752
J9 NAT PROD REP
JI Nat. Prod. Rep.
PY 2015
VL 32
IS 10
BP 1508
EP 1526
DI 10.1039/c5np00068h
PG 19
WC Biochemistry & Molecular Biology; Chemistry, Medicinal; Chemistry,
Organic
SC Biochemistry & Molecular Biology; Pharmacology & Pharmacy; Chemistry
GA CS1NL
UT WOS:000361832900004
PM 26216573
ER
PT B
AU TenCate, JA
Darling, T
Vogel, SC
AF TenCate, James A.
Darling, TimothyW.
Vogel, Sven C.
BE Kim, HA
Guyer, RA
TI Dynamic Pressure and Temperature Responses of Porous Sedimentary Rocks
by Simultaneous Resonant Ultrasound Spectroscopy and Neutron
Time-of-Flight Measurements
SO NONLINEAR ELASTICITY AND HYSTERESIS: FLUID-SOLID COUPLING IN POROUS
MEDIA
LA English
DT Article; Book Chapter
ID SANDSTONE; STRAIN
C1 [TenCate, James A.; Darling, TimothyW.; Vogel, Sven C.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Darling, TimothyW.] Univ Nevada, Dept Phys, Reno, NV 89557 USA.
RP TenCate, JA (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
OI Vogel, Sven C./0000-0003-2049-0361
NR 29
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66506-8; 978-3-527-33302-8
PY 2015
BP 1
EP 25
PG 25
WC Engineering, Mechanical; Materials Science, Multidisciplinary
SC Engineering; Materials Science
GA BD3MQ
UT WOS:000359932800002
ER
PT B
AU Guyer, RA
Kim, HA
AF Guyer, Robert Alan
Kim, Hyunsun Alicia
BE Kim, HA
Guyer, RA
TI Theoretical Modeling of Fluid-Solid Coupling in Porous Materials
SO NONLINEAR ELASTICITY AND HYSTERESIS: FLUID-SOLID COUPLING IN POROUS
MEDIA
LA English
DT Article; Book Chapter
ID ADSORPTION
C1 [Guyer, Robert Alan] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Guyer, Robert Alan] Univ Nevada, Dept Phys, Reno, NV 89557 USA.
[Kim, Hyunsun Alicia] Univ Bath, Dept Mech Engn, Bath BA2 7AY, Avon, England.
RP Guyer, RA (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
OI Kim, Hyunsun Alicia/0000-0002-5629-2466
NR 18
TC 0
Z9 0
U1 0
U2 0
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66506-8; 978-3-527-33302-8
PY 2015
BP 57
EP 80
PG 24
WC Engineering, Mechanical; Materials Science, Multidisciplinary
SC Engineering; Materials Science
GA BD3MQ
UT WOS:000359932800004
ER
PT B
AU Schraad, MW
AF Schraad, Mark W.
BE Kim, HA
Guyer, RA
TI A Theoretical Approach to the Coupled Fluid-Solid Physical Response of
Porous and Cellular Materials: Dynamics
SO NONLINEAR ELASTICITY AND HYSTERESIS: FLUID-SOLID COUPLING IN POROUS
MEDIA
LA English
DT Article; Book Chapter
ID HIGH-STRAIN COMPRESSION; ARTICULAR-CARTILAGE; ACOUSTIC PROPAGATION;
ELASTIC PROPERTIES; FREQUENCY RANGE; DARCYS-LAW; FOAMS; MECHANICS;
EQUATIONS; MEDIA
C1 Los Alamos Natl Lab, Div Theoret, Fluid Dynam & Solid Mech Grp T 3, Los Alamos, NM 87545 USA.
RP Schraad, MW (reprint author), Los Alamos Natl Lab, Div Theoret, Fluid Dynam & Solid Mech Grp T 3, Mail Stop B216,POB 1663, Los Alamos, NM 87545 USA.
NR 37
TC 0
Z9 0
U1 1
U2 1
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66506-8; 978-3-527-33302-8
PY 2015
BP 127
EP 151
PG 25
WC Engineering, Mechanical; Materials Science, Multidisciplinary
SC Engineering; Materials Science
GA BD3MQ
UT WOS:000359932800007
ER
PT B
AU Derome, D
Carmeliet, J
Rafsanjani, A
Patera, A
Guyer, RA
AF Derome, Dominique
Carmeliet, Jan
Rafsanjani, Ahmad
Patera, Alessandra
Guyer, Robert Alan
BE Kim, HA
Guyer, RA
TI Swelling of Wood Tissue: Interactions at the Cellular Scale
SO NONLINEAR ELASTICITY AND HYSTERESIS: FLUID-SOLID COUPLING IN POROUS
MEDIA
LA English
DT Article; Book Chapter
ID X-RAY TOMOGRAPHY; WALL STRUCTURE; BEHAVIOR; MICROSCOPY; SHRINKAGE;
MICROMECHANICS; SORPTION; CELLS
C1 [Derome, Dominique; Carmeliet, Jan; Patera, Alessandra] Empa, Swiss Fed Lab Mat Sci & Technol, Lab Bldg Sci & Technol, CH-8600 Dubendorf, Switzerland.
[Carmeliet, Jan] Swiss Fed Inst Technol, Inst Technol Architecture, Chair Bldg Phys, CH-8093 Zurich, Switzerland.
[Rafsanjani, Ahmad] McGill Univ, Dept Mech Engn, Montreal, PQ H3A OC3, Canada.
[Patera, Alessandra] Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland.
[Guyer, Robert Alan] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Guyer, Robert Alan] Univ Nevada, Dept Phys, Reno, NV 89557 USA.
RP Derome, D (reprint author), Empa, Swiss Fed Lab Mat Sci & Technol, Lab Bldg Sci & Technol, Uberlandstr 129, CH-8600 Dubendorf, Switzerland.
OI Rafsanjani, Ahmad/0000-0003-4950-2303
NR 25
TC 0
Z9 0
U1 1
U2 2
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
BN 978-3-527-66506-8; 978-3-527-33302-8
PY 2015
BP 153
EP 170
PG 18
WC Engineering, Mechanical; Materials Science, Multidisciplinary
SC Engineering; Materials Science
GA BD3MQ
UT WOS:000359932800008
ER
PT J
AU Capron, M
Bourgalais, J
Kailasanathan, RKA
Osborn, DL
Le Picard, SD
Goulay, F
AF Capron, Michael
Bourgalais, Jeremy
Kailasanathan, Ranjith Kumar Abhinavam
Osborn, David L.
Le Picard, Sebastien D.
Goulay, Fabien
TI Flow tube studies of the C(P-3) reactions with ethylene and propylene
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PHOTOIONIZATION MASS-SPECTROMETRY; DIRECT KINETIC MEASUREMENTS; RESOLVED
ATOMIC RESONANCE; CROSSED-BEAM REACTION; VACUUM ULTRA-VIOLET; ETHYNYL
RADICAL C2H; STATE CARBON-ATOMS; AB-INITIO; PHOTODISSOCIATION DYNAMICS;
UNSATURATED-HYDROCARBONS
AB Product detection studies of C(P-3) atom reactions with ethylene, C2H4((XAg)-Ag-1) and propylene, C3H6(X(1)A') are carried out in a flow tube reactor at 332 K and 4 Torr (553.3 Pa) under multiple collision conditions. Ground state carbon atoms are generated by 193 nm laser photolysis of carbon suboxide, C3O2 in a buffer of helium. Thermalized reaction products are detected using tunable VUV photoionization and time of flight mass spectrometry. For C(P-3) + ethylene, propargyl (C3H3) is detected as the only molecular product in agreement with previous studies on this reaction. The temporal profiles of the detected ions are used to discriminate C(P-3) reaction products from side reaction products. For C(P-3) + propylene, two reaction channels are identified through the detection of methyl (CH3) and propargyl (C3H3) radicals for the first channel and C4H5 for the second one. Franck-Condon Factor simulations are employed to infer the C4H5-isomer distribution. The measured 1 : 4 ratio for the i-C4H5 isomer relative to the methylpropargyl isomers is similar to the C4H5 isomer distribution observed in low-pressure flames and differs from crossed molecular beams data. The accuracy of these isomer distributions is discussed in view of large uncertainties on the photoionization spectra of the pure C4H5 isomers.
C1 [Capron, Michael; Bourgalais, Jeremy; Le Picard, Sebastien D.] Univ Rennes 1, Astrophys Lab, Dept Mol Phys, Inst Phys Rennes,UMR CNRS 6251, F-35042 Rennes, France.
[Kailasanathan, Ranjith Kumar Abhinavam; Goulay, Fabien] W Virginia Univ, Dept Chem, Morgantown, WV 26506 USA.
[Osborn, David L.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 94551 USA.
RP Le Picard, SD (reprint author), Univ Rennes 1, Astrophys Lab, Dept Mol Phys, Inst Phys Rennes,UMR CNRS 6251, Campus Beaulieu, F-35042 Rennes, France.
EM sebastien.le-picard@univ-rennes1.fr; fabien.goulay@mail.wvu.edu
RI Dep. Molecular Physics, Team/B-5839-2016
FU Agence Nationale de la Recherche [ANR-11-BS04-024-CRESUSOL-01]; French
INSU/CNRS Program "Physique et Chimie du Milieu Interstellaire'' (PCMI);
Institut National de Physique (INP CNRS); Region Bretagne; Universite de
Rennes 1; Institut Universitaire de France; Petroleum Research Funds
(PRF) [53105-DNI6]; Division of Chemical Sciences, Geosciences, and
Biosciences, the Office of Basic Energy Sciences, the U.S. Department of
Energy; National Nuclear Security Administration [DE-AC04-94-AL85000];
Office of Science, Office of Basic Energy Sciences, the U.S. Department
of Energy under Lawrence Berkeley National Laboratory
[DE-AC02-05CH11231]
FX The Rennes team acknowledges support from the Agence Nationale de la
Recherche, contract ANR-11-BS04-024-CRESUSOL-01, the French INSU/CNRS
Program "Physique et Chimie du Milieu Interstellaire'' (PCMI), the
Institut National de Physique (INP CNRS), the Region Bretagne and the
Universite de Rennes 1. S.D.L.P. acknowledges financial support from the
Institut Universitaire de France. F.G. and R.K.A.K. acknowledge founding
by the West Virginia University (startup package) for supply and
personal support and the Petroleum Research Funds (PRF# 53105-DNI6) for
post-doctoral support (R.K.A.K.). We thank Mr Howard Johnsen and Dr John
Savee for technical support of this experiment. We also thank Dr Craig
A. Taatjes for his comments on the early draft of the manuscript and Dr
Jean-Christophe Loison for his help with the Franck-Condon factor
calculations and valuable discussions about secondary reactions. We also
thank Dr Doug Taube for his help and advise during the carbon suboxide
synthesis. D.L.O. and the instrumentation for this work are supported by
the Division of Chemical Sciences, Geosciences, and Biosciences, the
Office of Basic Energy Sciences, the U.S. Department of Energy. 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. This research used resources of the
Advanced Light Source, a DOE Office of Science User Facility, which is
supported by the Direct, Office of Science, Office of Basic Energy
Sciences, the U.S. Department of Energy under contract DE-AC02-05CH11231
at Lawrence Berkeley National Laboratory.
NR 90
TC 2
Z9 2
U1 5
U2 19
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 2015
VL 17
IS 37
BP 23833
EP 23846
DI 10.1039/c5cp03918e
PG 14
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR7PQ
UT WOS:000361543200016
PM 26304769
ER
PT J
AU Uberuaga, BP
Perriot, R
AF Uberuaga, Blas Pedro
Perriot, Romain
TI Insights into dynamic processes of cations in pyrochlores and other
complex oxides
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; RADIATION TOLERANCE;
MOLECULAR-DYNAMICS; BASIS-SET; MECHANISMS; CHEMISTRY; DIFFUSION;
DISORDER; METALS
AB Complex oxides are critical components of many key technologies, from solid oxide fuel cells and superionics to inert matrix fuels and nuclear waste forms. In many cases, understanding mass transport is important for predicting performance and, thus, extensive effort has been devoted to understanding mass transport in these materials. However, most work has focused on the behavior of oxygen while cation transport has received relatively little attention, even though cation diffusion is responsible for many phenomena, including sintering, radiation damage evolution, and deformation processes. Here, we use accelerated molecular dynamics simulations to examine the kinetics of cation defects in one class of complex oxides, A(2)B(2)O(7) pyrochlore. We find that, in some pyrochlore chemistries, B cation defects are kinetically unstable, transforming to A cation defects and antisites at rates faster than they can diffuse. When this occurs, transport of B cations occurs through defect processes on the A sublattice. Further, these A cation defects, either interstitials or vacancies, can interact with antisite disorder, reordering the material locally, though this process is much more efficient for interstitials than vacancies. Whether this behavior occurs in a given pyrochlore depends on the A and B chemistry. Pyrochlores with a smaller ratio of cation radii exhibit this complex behavior, while those with larger ratios exhibit direct migration of B interstitials. Similar behavior has been reported in other complex oxides such as spinels and perovskites, suggesting that this coupling of transport between the A and B cation sublattices, while not universal, occurs in many complex oxides.
C1 [Uberuaga, Blas Pedro; Perriot, Romain] Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA.
RP Uberuaga, BP (reprint author), Los Alamos Natl Lab, Div Mat Sci & Technol, Los Alamos, NM 87545 USA.
EM blas@lanl.gov
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Sciences and Engineering Division; National Nuclear Security
Administration of the U.S. DOE [DE-AC52-06NA25396]
FX This work was supported by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences, Materials Sciences and Engineering
Division. 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. DOE under
contract DE-AC52-06NA25396.
NR 38
TC 6
Z9 6
U1 6
U2 19
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 2015
VL 17
IS 37
BP 24215
EP 24223
DI 10.1039/c5cp03372a
PG 9
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR7PQ
UT WOS:000361543200059
PM 26325256
ER
PT J
AU Croy, JR
Iddir, H
Gallagher, K
Johnson, CS
Benedek, R
Balasubramanian, M
AF Croy, Jason R.
Iddir, Hakim
Gallagher, Kevin
Johnson, Christopher S.
Benedek, Roy
Balasubramanian, Mahalingam
TI First-charge instabilities of layered-layered lithium-ion-battery
materials
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID X-RAY-ABSORPTION; POSITIVE ELECTRODE MATERIAL; VOLTAGE-FADE; OXIDE
ELECTRODES; CATHODE MATERIAL; PHASE-STABILITY; LOCAL-STRUCTURE;
ENERGY-DENSITY; OXYGEN LOSS; CAPACITY
AB Li- and Mn-rich layered oxides with composition xLi(2)MnO(3)center dot(1 - x)LiMO2 enable high capacity and energy density Li-ion batteries, but suffer from degradation with cycling. Evidence of atomic instabilities during the first charge are addressed in this work with X-ray absorption spectroscopy, first principles simulation at the GGA+U level, and existing literature. The pristine material of composition xLi(2)MnO(3)center dot(1 - x)LiMn0.5Ni0.5O2 is assumed in the simulations to have the form of LiMn2 stripes, alternating with NiMn stripes, in the metal layers. The charged state is simulated by removing Li from the Li layer, relaxing the resultant system by steepest descents, then allowing the structure to evolve by molecular dynamics at 1000 K, and finally relaxing the evolved system by steepest descents. The simulations show that about 1/4 of the oxygen ions in the Li2MnO3 domains are displaced from their original lattice sites, and form oxygen-oxygen bonds, which significantly lowers the energy, relative to that of the starting structure in which the oxygen sublattice is intact. An important consequence of the displacement of the oxygen is that it enables about 1/3 of the (Li2MnO3 domain) Mn ions to migrate to the delithiated Li layers. The decrease in the coordination of the Mn ions is about twice that of the Ni ions. The approximate agreement of simulated coordination number deficits for Mn and Ni following the first charge with analysis of EXAFS measurements on 0.3Li(2)MnO(3)center dot 0.7LiMn(0.5)Ni(0.5)O(2) suggests that the simulation captures significant features of the real material.
C1 [Croy, Jason R.; Iddir, Hakim; Gallagher, Kevin; Johnson, Christopher S.; Benedek, Roy; Balasubramanian, Mahalingam] Argonne Natl Lab, Argonne, IL 60439 USA.
RP Iddir, H (reprint author), Argonne Natl Lab, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM iddir@anl.gov; mali@aps.anl.gov
FU Applied Battery Research Program of the Office of Vehicle Technologies,
U.S. Department of Energy
FX The work was supported by the Applied Battery Research Program of the
Office of Vehicle Technologies, U.S. Department of Energy.
NR 51
TC 10
Z9 10
U1 9
U2 43
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 2015
VL 17
IS 37
BP 24382
EP 24391
DI 10.1039/c5cp02943k
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR7PQ
UT WOS:000361543200077
PM 26334949
ER
PT J
AU Zhou, H
Chen, XL
Wang, L
Zhong, X
Zhuang, GL
Li, XN
Mei, DH
Wang, JG
AF Zhou, Hu
Chen, Xianlang
Wang, Lei
Zhong, Xing
Zhuang, Guilin
Li, Xiaonian
Mei, Donghai
Wang, Jianguo
TI Effect of graphene with nanopores on metal clusters
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CARBON NANOTUBES; CO OXIDATION; SUPPORT INTERACTIONS; PD NANOPARTICLES;
POROUS GRAPHENE; POINT-DEFECT; CATALYSTS; GOLD; ADSORPTION; OXYGEN
AB Porous graphene, which is a novel type of defective graphene, shows excellent potential as a support material for metal clusters. In this work, the stability and electronic structures of metal clusters (Pd, Ir, and Rh) supported on pristine graphene and graphene with different sizes of nanopores were investigated using first-principles density functional theory (DFT) calculations. Then, CO adsorption and oxidation on the Pd-graphene system were chosen to evaluate its catalytic performance. Graphene with nanopores can strongly stabilize the metal clusters and cause a substantial downshift of the d-band center of the metal clusters, thus decreasing CO adsorption. All binding energies, d-band centers, and adsorption energies show a linear change with the size of the nanopore: a bigger size of the nanopore corresponds to stronger bonding of metal clusters with graphene, lower downshift of the d-band center, and weaker CO adsorption. By using a suitable size nanopore, Pd clusters supported on graphene will have similar CO and O-2 adsorption abilities, thus leading to superior CO tolerance. The DFT calculated reaction energy barriers show that graphene with nanopores is a superior catalyst for CO oxidation reaction. These properties can play an important role in instructing graphene-supported metal catalyst preparation to prevent the diffusion or agglomeration of metal clusters and enhance the catalytic performance.
C1 [Zhou, Hu; Chen, Xianlang; Wang, Lei; Zhong, Xing; Zhuang, Guilin; Li, Xiaonian; Wang, Jianguo] Zhejiang Univ Technol, Coll Chem Engn, Hangzhou 310032, Zhejiang, Peoples R China.
[Mei, Donghai] Pacific NW Natl Lab, Inst Integrated Catalysis, Richland, WA 99352 USA.
RP Wang, JG (reprint author), Zhejiang Univ Technol, Coll Chem Engn, Hangzhou 310032, Zhejiang, Peoples R China.
EM jgw@zjut.edu.cn
RI Mei, Donghai/D-3251-2011; Mei, Donghai/A-2115-2012; Zhuang,
Gui-lin/G-6531-2016; Li, Xiaonian/G-2026-2011
OI Mei, Donghai/0000-0002-0286-4182;
FU National Basic Research Program of China (973Program) [2013CB733501];
National Natural Science Foundation of China [NSFC-21176221, 21136001,
21101137, 21306169, 91334013]; US Department of Energy (DOE), the Office
of Basic Energy Sciences, Division of Chemical Sciences, Geosciences
Biosciences
FX This work was supported by the National Basic Research Program of China
(973Program) (2013CB733501) and the National Natural Science Foundation
of China (NSFC-21176221, 21136001, 21101137, 21306169, and 91334013). D.
Mei acknowledges support from the US Department of Energy (DOE), the
Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL)
is a multiprogram national laboratory operated for DOE by Battelle.
Computing time was granted by the grand challenge of computational
catalysis of the William R. Wiley Environmental Molecular Sciences
Laboratory (EMSL).
NR 61
TC 2
Z9 2
U1 11
U2 41
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 2015
VL 17
IS 37
BP 24420
EP 24426
DI 10.1039/c5cp04368a
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR7PQ
UT WOS:000361543200081
PM 26339698
ER
PT J
AU Cheng, CT
Chan, MN
Wilson, KR
AF Cheng, Chiu Tung
Chan, Man Nin
Wilson, Kevin R.
TI The role of alkoxy radicals in the heterogeneous reaction of two
structural isomers of dimethylsuccinic acid
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SITU CHEMICAL-CHARACTERIZATION; TIME-MASS-SPECTROMETRY; ORGANIC AEROSOL;
RATE CONSTANTS; MOLECULAR-STRUCTURE; HYDROXYL RADICALS; MODEL SYSTEM;
OXIDATION; OH; PHASE
AB A key challenge in understanding the transformation chemistry of organic aerosols is to quantify how changes in molecular structure alter heterogeneous reaction mechanisms. Here we use two model systems to investigate how the relative locations of branched methyl groups control the heterogeneous reaction of OH with two isomers of dimethylsuccinic acid (C6H10O4). 2,2-Dimethylsuccinic acid (2,2-DMSA) and 2,3-dimethylsuccinic acid (2,3-DMSA) differ only in the location of the two branched methyl groups, thus enabling a closer inspection of how the distribution of carbon reaction sites impacts the chemical evolution of the aerosol. The heterogeneous reaction of OH with 2,3-DMSA (reactive OH uptake coefficient, gamma = 0.99 +/- 0.16) is found to be similar to 2 times faster than that of 2,2-DMSA (gamma = 0.41 +/- 0.07), which is attributed to the larger stability of the tertiary alkyl radical produced by the initial OH abstraction reaction. While changes in the average aerosol oxidation state (OSC) and the carbon number (N-C) are similar for both isomers upon reaction, significant differences are observed in the underlying molecular distribution of reaction products. The reaction of OH with the 2,3-DMSA isomer produces two major reaction products: a product containing a new alcohol functional group (C6H10O5) formed by intermolecular hydrogen abstraction and a C-5 compound formed via carbon-carbon (C-C) bond scission. Both of these reaction products are explained by the formation and subsequent reaction of a tertiary alkoxy radical. In contrast, the OH reaction with the 2,2-DMSA isomer forms four dominant reaction products, the majority of which are C-5 scission products. The difference in the quantity of C-C bond scission products for these two isomers is unexpected since decomposition is assumed to be favored for the isomer with the most tertiary carbon sites (i.e. 2,3-DMSA). For both isomers, there is a much larger abundance of C-6 alcohol relative to C-6 ketone products, which suggests that the presence of the two branched methyl groups favors alkoxy formation from peroxy radical self-reactions. These results reveal how the isomeric structure ultimately controls the overall competition between functionalization and fragmentation in these model systems.
C1 [Cheng, Chiu Tung; Chan, Man Nin] Chinese Univ Hong Kong, Fac Sci, Earth Syst Sci Programme, Hong Kong, Hong Kong, Peoples R China.
[Chan, Man Nin] Chinese Univ Hong Kong, Inst Environm Energy & Sustainabil, Hong Kong, Hong Kong, Peoples R China.
[Wilson, Kevin R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Chan, MN (reprint author), Chinese Univ Hong Kong, Fac Sci, Earth Syst Sci Programme, Hong Kong, Hong Kong, Peoples R China.
EM mnchan@cuhk.edu.hk; krwilson@lbl.gov
FU Director, 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]; Department of Energy, Office
of Science Early Career Award; Direct Grant for Research, The Chinese
University of Hong Kong [4053089]
FX This work was 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. K.R.W. was supported by the Department of Energy,
Office of Science Early Career Award. C.T.C. and M.N.C. were supported
by the Direct Grant for Research (4053089), The Chinese University of
Hong Kong.
NR 29
TC 2
Z9 2
U1 4
U2 17
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 2015
VL 17
IS 38
BP 25309
EP 25321
DI 10.1039/c5cp03791c
PG 13
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR9SR
UT WOS:000361697400081
PM 26356151
ER
PT J
AU Yang, CT
Wood, BC
Bhethanabotla, VR
Joseph, B
AF Yang, Chi-Ta
Wood, Brandon C.
Bhethanabotla, Venkat R.
Joseph, Babu
TI The effect of the morphology of supported subnanometer Pt clusters on
the first and key step of CO2 photoreduction
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID VISIBLE-LIGHT IRRADIATION; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET;
CARBON-DIOXIDE; TIO2 SURFACES; ANATASE TIO2; PHOTOCATALYTIC ACTIVITY;
CATALYTIC-ACTIVITY; PLATINUM CLUSTERS; GOLD NANOCLUSTERS
AB Using density functional theory calculations, we investigate the influence of size-dependent cluster morphology on the synergistic catalytic properties of anatase TiO2(101) surfaces decorated with subnanometer Pt clusters. Focusing on the formation of the key precursor in the CO2 photoreduction reaction (bent CO2-), we find that flatter (2D-like) Pt clusters that "wet'' the TiO2 surface offer significantly less benefit than 3D-like Pt clusters. We attribute the differences to three factors. First, the 3D clusters provide a greater number of accessible Pt-TiO2 interfacial sites with geometries that can aid CO2 bond bending and charge transfer processes. Second, binding competition among each Pt-CO2 bonding interaction mitigates maximum orbital overlaps, leading to insufficient CO2 binding. Third and also most interestingly, the 3D clusters tend to possess higher structural fluxionality than the flatter clusters, which is shown to correlate positively with CO2 binding strength. The preferred morphology adopted by the clusters depends on several factors, including the cluster size and the presence of oxygen vacancies on the TiO2 surface; this suggests a strategy for optimizing the synergistic effect between Pt clusters and TiO2 surfaces for CO2 photocatalysis. Clusters of similar to 6-8 atoms should provide the largest benefit, since they retain the desired 3D morphology, yet are small enough to exhibit high structural fluxionality. Electronic structure analysis provides additional insight into the electronic motivations for the enhanced binding of CO2 on TiO2-supported 3D Pt clusters, as well as suppressed binding on flattened, 2D-like clusters.
C1 [Yang, Chi-Ta; Bhethanabotla, Venkat R.; Joseph, Babu] Univ S Florida, Dept Chem & Biomed Engn, Tampa, FL 33620 USA.
[Wood, Brandon C.] Lawrence Livermore Natl Lab, Quantum Simulat Grp, Livermore, CA 94550 USA.
RP Yang, CT (reprint author), Univ S Florida, Dept Chem & Biomed Engn, Tampa, FL 33620 USA.
EM chita@mail.usf.edu; brandonwood@llnl.gov; bhethana@usf.edu;
bjoseph@usf.edu
FU U.S. Department of Energy by Lawrence Livermore National Laboratory
[DE-AC52-07NA27344]; USF supercomputing center
FX The authors also wish to thank the USF supercomputing center for
computing time and support. A portion of this work was performed under
the auspices of the U.S. Department of Energy by Lawrence Livermore
National Laboratory under Contract DE-AC52-07NA27344.
NR 71
TC 3
Z9 3
U1 11
U2 34
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 2015
VL 17
IS 38
BP 25379
EP 25392
DI 10.1039/c5cp03674g
PG 14
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR9SR
UT WOS:000361697400087
PM 26360461
ER
PT J
AU Douguet, N
Slaughter, DS
Adaniya, H
Belkacem, A
Orel, AE
Rescigno, TN
AF Douguet, N.
Slaughter, D. S.
Adaniya, H.
Belkacem, A.
Orel, A. E.
Rescigno, T. N.
TI Signatures of bond formation and bond scission dynamics in dissociative
electron attachment to methane
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SCATTERING CROSS-SECTIONS; LOW-ENERGY ELECTRONS; ELASTIC-SCATTERING;
AB-INITIO; CH4; SPECTROSCOPY; EXCITATION; COLLISIONS; THRESHOLD;
MOLECULES
AB We present a combined experimental and theoretical investigation of the dynamics and angular dependence of dissociative electron attachment to methane. We show that a triply degenerate (T-2) Feshbach resonance is responsible for the broad 10 eV dissociation peak in methane. This resonance alone is shown to correlate asymptotically to the various dissociation channels observed experimentally. The molecular-frame entrance amplitude for electron attachment is calculated for each component of the threefold degenerate resonance. By investigating the topology of the anion potential energy surfaces, we deduce the main pathways to two-and three-body breakup channels involving both bond scission and bond formation. The computed fragment angular distributions reproduce the main trends of the experimental measurements.
C1 [Douguet, N.; Orel, A. E.] Univ Calif Davis, Dept Chem Engn & Mat Sci, Davis, CA 95616 USA.
[Slaughter, D. S.; Adaniya, H.; Belkacem, A.; Rescigno, T. N.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Rescigno, TN (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
EM tnrescigno@lbl.gov
OI Slaughter, Daniel/0000-0002-4621-4552
FU DOE Office of Basic Energy Science, Division of Chemical Sciences,
Geosciences, and Biosciences [DE-AC02-05CH11231]; National Science
Foundation [PHY-11-60611, PHY-10-68785]
FX This work is supported by the DOE Office of Basic Energy Science,
Division of Chemical Sciences, Geosciences, and Biosciences under
contract DE-AC02-05CH11231 and the National Science Foundation, Grant
No. PHY-11-60611 and PHY-10-68785. AEO acknowledges support by the
National Science Foundation, with some of this material based on work
while serving at NSF.
NR 50
TC 3
Z9 3
U1 1
U2 9
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 2015
VL 17
IS 38
BP 25621
EP 25628
DI 10.1039/c5cp04178c
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR9SR
UT WOS:000361697400111
PM 26371546
ER
PT S
AU Cuevas-Vicenttin, V
Kianmajd, P
Ludascher, B
Missier, P
Chirigati, F
Wei, YX
Koop, D
Dey, S
AF Cuevas-Vicenttin, Victor
Kianmajd, Parisa
Ludaescher, Bertram
Missier, Paolo
Chirigati, Fernando
Wei, Yaxing
Koop, David
Dey, Saumen
BE Ludascher, B
Plale, B
TI Provenance Storage, Querying, and Visualization in PBase
SO PROVENANCE AND ANNOTATION OF DATA AND PROCESSES (IPAW 2014)
SE Lecture Notes in Computer Science
LA English
DT Proceedings Paper
CT 5th International Provenance and Annotation Workshop (IPAW)
CY JUN 10-11, 2014
CL Cologne, GERMANY
SP German Aerosp Ctr
DE PBase; ProvONE; Scientific workflows; Provenance repository
AB We present PBase, a repository for scientific workflows and their corresponding provenance information that facilitates the sharing of experiments among the scientific community. PBase is interoperable since it uses ProvONE, a standard provenance model for scientific workflows. Workflows and traces are stored in RDF, and with the support of SPARQL and the tree cover encoding, the repository provides a scalable infrastructure for querying the provenance data. Furthermore, through its user interface, it is possible to: visualize workflows and execution traces; visualize reachability relations within these traces; issue SPARQL queries; and visualize query results.
C1 [Cuevas-Vicenttin, Victor; Kianmajd, Parisa; Ludaescher, Bertram; Dey, Saumen] Univ Calif Davis, Davis, CA 95616 USA.
[Missier, Paolo] Newcastle Univ, Newcastle Upon Tyne NE1 7RU, Tyne & Wear, England.
[Chirigati, Fernando; Koop, David] NYU, New York, NY USA.
[Wei, Yaxing] Oak Ridge Natl Lab, Oak Ridge, TN USA.
RP Cuevas-Vicenttin, V (reprint author), Univ Calif Davis, Davis, CA 95616 USA.
EM victorcuevasv@gmail.com; parisa.kianmajd@gmail.com;
ludaesch@ucdavis.edu; Paolo.Missier@ncl.ac.uk; fchirigati@nyu.edu;
weiy@ornl.gov; dakoop@nyu.edu
OI Chirigati, Fernando/0000-0002-9566-5835; Cuevas-Vicenttin,
Victor/0000-0001-9869-7931
NR 2
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0302-9743
BN 978-3-319-16462-5; 978-3-319-16461-8
J9 LECT NOTES COMPUT SC
PY 2015
VL 8628
BP 239
EP 241
DI 10.1007/978-3-319-16462-5_24
PG 3
WC Computer Science, Information Systems; Computer Science, Software
Engineering; Computer Science, Theory & Methods
SC Computer Science
GA BD5RG
UT WOS:000361752000024
ER
PT J
AU Weck, PF
Kim, E
Buck, EC
AF Weck, Philippe F.
Kim, Eunia
Buck, Edgar C.
TI On the mechanical stability of uranyl peroxide hydrates: implications
for nuclear fuel degradation
SO RSC ADVANCES
LA English
DT Article
ID URANIUM PEROXIDE; STUDTITE; METASTUDTITE; CORROSION; DECOMPOSITION;
COMPLEXES; WATER
AB The mechanical properties and stability of studtite, (UO2)(O-2)(H2O)(2)center dot 2H(2)O, and metastudtite, (UO2)(O-2)(H2O)(2), two important corrosion phases observed on spent nuclear fuel exposed to water, have been investigated using density functional perturbation theory. While (UO2)(O-2)(H2O)(2) satisfies the necessary and sufficient Born criteria for mechanical stability, (UO2)(O-2)(H2O)(2)center dot 2H(2)O is found to be mechanically metastable, which might be the underlying cause of the irreversibility of the studtite to metastudtite transformation. According to Pugh's and Poisson's ratios and the Cauchy pressure, both phases are considered ductile and shear modulus is the parameter limiting their mechanical stability. Debye temperatures of 294 and 271 K are predicted for polycrystalline (UO2)(O-2)(H2O)(2)center dot 2H(2)O and (UO2)(O-2)(H2O)(2), suggesting a lower micro-hardness of metastudtite.
C1 [Weck, Philippe F.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Kim, Eunia] Univ Nevada, Dept Phys & Astron, Las Vegas, NV 89154 USA.
[Buck, Edgar C.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Weck, PF (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM pfweck@sandia.gov
RI Buck, Edgar/N-7820-2013;
OI Buck, Edgar/0000-0001-5101-9084; , Philippe/0000-0002-7610-2893
FU Used Fuel Disposition Campaign of the U.S. Department of Energy's Office
of Nuclear Energy; U.S. Department of Energy's National Nuclear Security
Administration [DE-AC04-94AL85000]; United States Department of Energy
[DE-AC05-76RL01830]
FX Funding for this work was provided by the Used Fuel Disposition Campaign
of the U.S. Department of Energy's Office of Nuclear 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. Pacific
Northwest National Laboratory is operated by Battelle for the United
States Department of Energy under Contract DE-AC05-76RL01830.
NR 53
TC 5
Z9 5
U1 3
U2 10
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 2015
VL 5
IS 96
BP 79090
EP 79097
DI 10.1039/c5ra16111h
PG 8
WC Chemistry, Multidisciplinary
SC Chemistry
GA CR9KZ
UT WOS:000361675800087
ER
PT J
AU Hobbs, ML
Kaneshige, MJ
AF Hobbs, Michael L.
Kaneshige, Michael J.
TI The effect of venting on cookoff of a melt-castable explosive (Comp-B)
SO SCIENCE AND TECHNOLOGY OF ENERGETIC MATERIALS
LA English
DT Article
DE Comp-B; cookoff; sealed; vented; two-phase reactive flow
AB Occasionally, our well-controlled cookoff experiments with Comp-B give anomalous results when venting conditions are changed. For example, a vented experiment may take longer to ignite than a sealed experiment In the current work, we show the effect of venting on thermal ignition of Comp-B. We use Sandia's Instrumented Thermal Ignition (SITI) experiment with various headspace volumes in both vented and sealed geometries to study ignition of Comp-B. In some of these experiments, we have used a boroscope to observe Comp-B as it melts and reacts. We propose that the mechanism for ignition involves TNT melting, dissolution of RDX, and complex bubbly liquid flow. High pressure inhibits bubble formation and flow is significantly reduced. At low pressure, a vigorous dispersed bubble flow was observed.
C1 [Hobbs, Michael L.] Sandia Natl Labs, Engn Sci Ctr, Albuquerque, NM 87185 USA.
[Kaneshige, Michael J.] Sandia Natl Labs, Energet Components Ctr, Albuquerque, NM 87185 USA.
RP Hobbs, ML (reprint author), Sandia Natl Labs, Engn Sci Ctr, POB 5800, Albuquerque, NM 87185 USA.
EM mlhobbs@sandia.gov
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]; Joint DoD/DOE Munitions Program
FX Sandia National Laboratories is a multiprogram laboratory operated by
Sandia Corporation, a Lockheed Martin Company, for the U.S. Department
of Energy's National Nuclear Security Administration under Contract
DE-AC04-94AL85000. Internal document number is SAND 2014-19216 J. The
authors acknowledge the Joint DoD/DOE Munitions Program for partial
support of this work. We would like to thank Shane Snedigar (SNL) for
running the SITI experiments, Dave Zerkle at Los Alamos National
Laboratory (LANL) for many discussions regarding cookoff and viscosity
of Comp-B, Mel Baer (SNL) for discussions regarding decomposition of
melt-castable explosives, Bill Erikson (SNL) and Mark Anderson (SNL) for
internal review, and Clint Hall, Anthony Geller, Leanna Minier for
management support.
NR 5
TC 1
Z9 1
U1 1
U2 1
PU JAPAN EXPLOSIVES SOC
PI TOKYO
PA C/O JAPAN EXPLOSIVES INDUSTRY ASSOC, ICHIJOJI BLDG., 2-3-22 AZABUDAI,
MINATO-KU, TOKYO, 106-0041, JAPAN
SN 1347-9466
J9 SCI TECHNOL ENERG MA
JI Sci. Technol. Energ. Mater.
PY 2015
VL 76
IS 3-4
BP 68
EP 74
PG 7
WC Chemistry, Applied; Chemistry, Physical; Engineering, Chemical;
Materials Science, Multidisciplinary
SC Chemistry; Engineering; Materials Science
GA CR8ZN
UT WOS:000361643100005
ER
PT J
AU Jacob, JDC
He, K
Retterer, ST
Krishnamoorti, R
Conrad, JC
AF Jacob, Jack Deodato C.
He, Kai
Retterer, Scott T.
Krishnamoorti, Ramanan
Conrad, Jacinta C.
TI Diffusive dynamics of nanoparticles in ultra-confined media
SO SOFT MATTER
LA English
DT Article
ID PERIODIC LORENTZ GAS; POROUS-MEDIA; HINDERED DIFFUSION; CROWDED
ENVIRONMENTS; BROWNIAN DIFFUSION; TRANSPORT; SPHERE; MOTION; MEMBRANES;
DELIVERY
AB Differential dynamic microscopy (DDM) was used to investigate the diffusive dynamics of nanoparticles of diameter 200-400 nm that were strongly confined in a periodic square array of cylindrical nanoposts. The minimum distance between posts was 1.3-5 times the diameter of the nanoparticles. The image structure functions obtained from the DDM analysis were isotropic and could be fit by a stretched exponential function. The relaxation time scaled diffusively across the range of wave vectors studied, and the corresponding scalar diffusivities decreased monotonically with increased confinement. The decrease in diffusivity could be described by models for hindered diffusion that accounted for steric restrictions and hydrodynamic interactions. The stretching exponent decreased linearly as the nanoparticles were increasingly confined by the posts. Together, these results are consistent with a picture in which strongly confined nanoparticles experience a heterogeneous spatial environment arising from hydrodynamics and volume exclusion on time scales comparable to cage escape, leading to multiple relaxation processes and Fickian but non-Gaussian diffusive dynamics.
C1 [Jacob, Jack Deodato C.; He, Kai; Krishnamoorti, Ramanan; Conrad, Jacinta C.] Univ Houston, Dept Chem & Biomol Engn, Houston, TX 77204 USA.
[Retterer, Scott T.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37934 USA.
[Retterer, Scott T.] Oak Ridge Natl Lab, BioSci Div, Oak Ridge, TN 37934 USA.
RP Krishnamoorti, R (reprint author), Univ Houston, Dept Chem & Biomol Engn, Houston, TX 77204 USA.
EM ramanan@uh.edu; jcconrad@uh.edu
RI Krishnamoorti, Ramanan/F-7914-2011; Retterer, Scott/A-5256-2011; Conrad,
Jacinta/D-6432-2013
OI Krishnamoorti, Ramanan/0000-0001-5831-502X; Retterer,
Scott/0000-0001-8534-1979; Conrad, Jacinta/0000-0001-6084-4772
FU Gulf of Mexico Research Initiative (Consortium for Ocean Leadership
Grant) [SA 12-05/GoMRI-002]; National Science Foundation [DMR-1151133];
Welch Foundation [E-1869]; Oak Ridge National Laboratory by the
Scientific User Facilities Division, Office of Basic Energy Sciences,
U.S. Department of Energy
FX R.K. and K.H. acknowledge the support of the Gulf of Mexico Research
Initiative (Consortium for Ocean Leadership Grant SA 12-05/GoMRI-002).
J.C.C. acknowledges the support of the National Science Foundation
(DMR-1151133) and the Welch Foundation (E-1869). 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.
NR 54
TC 4
Z9 4
U1 2
U2 20
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 2015
VL 11
IS 38
BP 7515
EP 7524
DI 10.1039/c5sm01437a
PG 10
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CS1NQ
UT WOS:000361833500010
PM 26278883
ER
PT J
AU Taylor, GJ
Venkatesan, GA
Collier, CP
Sarles, SA
AF Taylor, Graham J.
Venkatesan, Guru A.
Collier, C. Patrick
Sarles, Stephen A.
TI Direct in situ measurement of specific capacitance, monolayer tension,
and bilayer tension in a droplet interface bilayer
SO SOFT MATTER
LA English
DT Article
ID THIN LIPID FILMS; OIL-WATER SYSTEMS; VANDERWAALS FREE-ENERGY;
ELECTRIC-FIELD; PROTECTED NANOPARTICLES; PHYSICAL-PROPERTIES; ARTIFICIAL
CELLS; BENZYL ALCOHOL; CONTACT-ANGLE; ION-CHANNEL
AB Thickness and tension are important physical parameters of model cell membranes. However, traditional methods to measure these quantities require multiple experiments using separate equipment. This work introduces a new multi-step procedure for directly accessing in situ multiple physical properties of droplet interface bilayers (DIB), including specific capacitance (related to thickness), lipid monolayer tension in the Plateau-Gibbs border, and bilayer tension. The procedure employs a combination of mechanical manipulation of bilayer area followed by electrowetting of the capacitive interface to examine the sensitivities of bilayer capacitance to area and contact angle to voltage, respectively. These data allow for determining the specific capacitance of the membrane and surface tension of the lipid monolayer, which are then used to compute bilayer thickness and tension, respectively. The use of DIBs affords accurate optical imaging of the connected droplets in addition to electrical measurements of bilayer capacitance, and it allows for reversibly varying bilayer area. After validating the accuracy of the technique with diphytanoyl phosphatidylcholine (DPhPC) DIBs in hexadecane, the method is applied herein to quantify separately the effects on membrane thickness and tension caused by varying the solvent in which the DIB is formed and introducing cholesterol into the bilayer. Because the technique relies only on capacitance measurements and optical images to determine both thickness and tension, this approach is specifically well-suited for studying the effects of peptides, biomolecules, natural and synthetic nanoparticles, and other species that accumulate within membranes without altering bilayer conductance.
C1 [Taylor, Graham J.; Venkatesan, Guru A.; Sarles, Stephen A.] Univ Tennessee, Mech Aerosp & Biomed Engn, Knoxville, TN 37996 USA.
[Collier, C. Patrick] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Sarles, SA (reprint author), Univ Tennessee, Mech Aerosp & Biomed Engn, 1512 Middle Dr,414 Dougherty Engn Bldg, Knoxville, TN 37996 USA.
EM ssarles@utk.edu
RI Collier, Charles/C-9206-2016
OI Collier, Charles/0000-0002-8198-793X
FU Science Alliance Joint Directed Research and Development (JDRD) program;
Air Force Office of Scientific Research [FA9550-12-1-0464]
FX The authors acknowledge financial support from the Science Alliance
Joint Directed Research and Development (JDRD) program and the Air Force
Office of Scientific Research, Basic research initiative Grant Number
FA9550-12-1-0464. Pendant drop measurements of interfacial tensions of
lipid and lipid-cholesterol monolayers were conducted at the Center for
Nanophase Materials Sciences, which is a DOE Office of Science User
Facility.
NR 83
TC 11
Z9 11
U1 5
U2 28
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 2015
VL 11
IS 38
BP 7592
EP 7605
DI 10.1039/c5sm01005e
PG 14
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CS1NQ
UT WOS:000361833500016
PM 26289743
ER
PT J
AU Hibbs, MR
Hernandez-Sanchez, BA
Daniels, J
Stafslien, SJ
AF Hibbs, Michael R.
Hernandez-Sanchez, Bernadette A.
Daniels, Justin
Stafslien, Shane J.
TI Polysulfone and polyacrylate-based zwitterionic coatings for the
prevention and easy removal of marine biofouling
SO BIOFOULING
LA English
DT Article
DE zwitterionic polymer; coating; antifouling; fouling release; biofouling;
poly(sulfobetaine methacrylate)
ID BACTERIAL BIOFILM RETENTION; FOULING-RELEASE PROPERTIES; HIGH-THROUGHPUT
ASSESSMENT; ANION-EXCHANGE MEMBRANES; PLATE SCREENING METHOD;
CARBOXYBETAINE POLYMERS; SURFACE; ADHESION; WATER; SULFOBETAINE
AB A series of polysulfone and polyacrylate-based zwitterionic coatings were prepared on epoxy-primed aluminum substrata and characterized for their antifouling (AF) and fouling-release (FR) properties towards marine bacteria, microalgae and barnacles. The zwitterionic polymer coatings provided minimal resistance against bacterial biofilm retention and microalgal cell attachment, but facilitated good removal of attached microbial biomass by exposure to water-jet apparatus generated hydrodynamic shearing forces. Increasing the ion content of the coatings improved the AF properties, but required a stronger adhesive bond to the epoxy-primed aluminum substratum to prevent coating swelling and dissolution. Grafted poly(sulfobetaine) (gpSBMA), the most promising zwitterionic coating identified from microfouling evaluations, enabled the removal of four out of five barnacles reattached to its surface without incurring damage to their baseplates. This significant result indicated that gpSBMA relied predominately on its surface chemistry for its FR properties since it was very thin (similar to 1-2 mu m) relative to commercial coating standards (>200 mu m).
C1 [Hibbs, Michael R.] Sandia Natl Labs, Mat Devices & Energy Technol, Albuquerque, NM 87185 USA.
[Hernandez-Sanchez, Bernadette A.] Sandia Natl Labs, Adv Mat Lab, Albuquerque, NM 87185 USA.
[Daniels, Justin; Stafslien, Shane J.] N Dakota State Univ, Ctr Nanoscale Sci & Engn, Fargo, ND 58105 USA.
RP Hibbs, MR (reprint author), Sandia Natl Labs, Mat Devices & Energy Technol, POB 5800, Albuquerque, NM 87185 USA.
EM mhibbs@sandia.gov
FU Department of Energy's EERE Office's Wind and Water Power Technologies
Office [1.2.3.702No]; Office of Naval Research [N00014-11-1-0032,
N00014-12-1-0641]
FX This research was made possible by the support of the Department of
Energy's EERE Office's Wind and Water Power Technologies Office [award
1.2.3.702No] and the Office of Naval Research [awards N00014-11-1-0032;
N00014-12-1-0641].
NR 41
TC 2
Z9 2
U1 8
U2 31
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0892-7014
EI 1029-2454
J9 BIOFOULING
JI Biofouling
PY 2015
VL 31
IS 7
BP 613
EP 624
DI 10.1080/08927014.2015.1081179
PG 12
WC Biotechnology & Applied Microbiology; Marine & Freshwater Biology
SC Biotechnology & Applied Microbiology; Marine & Freshwater Biology
GA CR4EM
UT WOS:000361284600007
PM 26343202
ER
PT J
AU Jones, BH
Martinez, AM
Wheeler, JS
McKenzie, BB
Miller, LL
Wheeler, DR
Spoerke, ED
AF Jones, Brad H.
Martinez, Alina M.
Wheeler, Jill S.
McKenzie, Bonnie B.
Miller, Lance L.
Wheeler, David R.
Spoerke, Erik D.
TI A multi-stimuli responsive, self-assembling, boronic acid dipeptide
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID PEPTIDE; RECOGNITION; INHIBITORS; HYDROGELS; DESIGN; DIPHENYLALANINE;
CONSTRUCTION; TRANSITION; NANOFIBERS; ORGANOGELS
AB Modification of the dipeptide of phenylalanine, FF, with a boronic acid (BA) functionality imparts unique aqueous self-assembly behavior that responds to multiple stimuli. Changes in pH and ionic strength are used to trigger hydrogelation via the formation of nanoribbon networks. Furthermore, we show for the first time that the binding of polyols to the BA functionality can modulate a peptide between its assembled and disassembled states.
C1 [Jones, Brad H.; Martinez, Alina M.; Wheeler, Jill S.; Spoerke, Erik D.] Sandia Natl Labs, Elect Opt & Nano Mat, Albuquerque, NM 87185 USA.
[McKenzie, Bonnie B.] Sandia Natl Labs, Mat Characterizat & Performance, Albuquerque, NM 87185 USA.
[Miller, Lance L.] Sandia Natl Labs, Mat Reliabil, Albuquerque, NM 87185 USA.
[Wheeler, David R.] Sandia Natl Labs, Special Technol, Albuquerque, NM 87185 USA.
RP Spoerke, ED (reprint author), Sandia Natl Labs, Elect Opt & Nano Mat, POB 5800, Albuquerque, NM 87185 USA.
EM edspoer@sandia.gov
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
Materials Science and Engineering [KC0203010]; U.S. Department of
Energy's National Nuclear Security Administration [DE-AC04-94AL85000]
FX We graciously acknowledge James Hochrein for use of MS equipment and Dr
Mark Rodriguez and James Greigo for performing XRD. This research was
supported by the U.S. Department of Energy, Office of Basic Energy
Sciences, Division of Materials Science and Engineering, Project
KC0203010. Sandia National Laboratories is a multi-program 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 37
TC 1
Z9 1
U1 3
U2 38
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 77
BP 14532
EP 14535
DI 10.1039/c5cc05207f
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CR3BT
UT WOS:000361206000027
PM 26287262
ER
PT S
AU Liu, MZ
Shen, B
Han, YF
Price, L
Xu, MC
AF Liu, Manzhi
Shen, Bo
Han, Yafeng
Price, Lynn
Xu, Mingchao
BE Yan, J
Shamim, T
Chou, SK
Li, H
TI Cost-effectiveness Analysis on Measures to Improve China's Coal-fired
Industrial Boiler
SO CLEAN, EFFICIENT AND AFFORDABLE ENERGY FOR A SUSTAINABLE FUTURE
SE Energy Procedia
LA English
DT Proceedings Paper
CT 7th International Conference on Applied Energy (ICAE)
CY MAR 28-31, 2015
CL Abu Dhabi, U ARAB EMIRATES
DE Energy efficiency improvement; fuel switch; cost-effectiveness;
coal-fired boiler; China
AB Tackling coal-burning industrial boiler is becoming one of the key programs to solve the environmental problem in China. Assessing the economics of various options to address coal-fired boiler is essential to identify cost-effective solutions. This paper discusses our work in conducting a cost-effectiveness analysis on various types of improvement measures ranging from energy efficiency retrofits to switch from coal to other fuels in China. Sensitivity analysis was also performed in order to understand the impacts of some economic factors such as discount rate and energy price on the economics of boiler improvement options. The results show that nine out of 14 solutions are cost-effective, and a lower discount rate and higher energy price will result in more energy efficiency measures being cost-effective. Both monetary and non-monetary barriers to energy-efficiency improvement are discussed and policies to tackle these barriers are recommended. Our research aims at providing a methodology to assess cost-effective solutions to boiler problems. (C) 2015 Published by Elsevier lid. This is an open access article under the CC-BY-NC-ND license
C1 [Liu, Manzhi] China Univ Min & Technol, Sch Management, Xuzhou 221116, Jiangsu, Peoples R China.
[Liu, Manzhi; Shen, Bo; Han, Yafeng; Price, Lynn; Xu, Mingchao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, China Energy Grp, Berkeley, CA 94720 USA.
[Han, Yafeng] Xi An Jiao Tong Univ, Sch Econ & Finance, Xian 710000, Shanxi, Peoples R China.
[Xu, Mingchao] China Energy Conservat & Environm Protect Grp, Beijing 100082, Peoples R China.
RP Liu, MZ (reprint author), China Univ Min & Technol, Sch Management, Xuzhou 221116, Jiangsu, Peoples R China.
NR 7
TC 1
Z9 1
U1 3
U2 4
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1876-6102
J9 ENRGY PROCED
PY 2015
VL 75
BP 1549
EP 1554
DI 10.1016/j.egypro.2015.07.330
PG 6
WC Energy & Fuels; Environmental Sciences
SC Energy & Fuels; Environmental Sciences & Ecology
GA BD4SH
UT WOS:000361030002059
ER
PT S
AU Xiong, L
Shen, B
Qi, SZ
Price, L
AF Xiong, Ling
Shen, Bo
Qi, Shaozhou
Price, Lynn
BE Yan, J
Shamim, T
Chou, SK
Li, H
TI Assessment of Allowance Mechanism in China's Carbon Trading Pilots
SO CLEAN, EFFICIENT AND AFFORDABLE ENERGY FOR A SUSTAINABLE FUTURE
SE Energy Procedia
LA English
DT Proceedings Paper
CT 7th International Conference on Applied Energy (ICAE)
CY MAR 28-31, 2015
CL Abu Dhabi, U ARAB EMIRATES
DE cap-and-trade pilot; allowance allocation; carbon trading; China ETS;
climate change
ID SCHEME
AB The allowance mechanism is one of the core and sensitive aspects in design of a carbon trading scheme and affects the compliance cost for each company covered under the scheme. By examining China's allowance mechanism from two aspects including allowance allocation and allowance distribution, this paper compares China's carbon trading pilots with the EU Emissions Trading System and California Cap-and-Trade Program, and through the comparison identify issues that affect the efficiency of the pilots. The paper also recommends course of actions to strengthen China's existing pilots and build valuable experiences for the establishment of the national cap-and-trade system in China. (C) 2015 The Authors. Published by Elsevier Ltd. This is an open access article under the CC BY-NC-ND license
C1 [Xiong, Ling; Qi, Shaozhou] Wuhan Univ, CCITSMR, Inst Int Studies, Wuhan 430072, Hubei, Peoples R China.
[Xiong, Ling; Shen, Bo; Price, Lynn] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, China Energy Grp, Berkeley, CA 94720 USA.
[Qi, Shaozhou] Wuhan Univ, Climate Change Environm & Energy Study Ctr, Wuhan 430072, Hubei, Peoples R China.
RP Shen, B (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, China Energy Grp, Berkeley, CA 94720 USA.
EM BoShen@lbl.gov
NR 14
TC 5
Z9 5
U1 0
U2 5
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1876-6102
J9 ENRGY PROCED
PY 2015
VL 75
BP 2510
EP 2515
DI 10.1016/j.egypro.2015.07.249
PG 6
WC Energy & Fuels; Environmental Sciences
SC Energy & Fuels; Environmental Sciences & Ecology
GA BD4SH
UT WOS:000361030004023
ER
PT B
AU Zhirnov, VV
Marinella, MJ
AF Zhirnov, Victor V.
Marinella, Matthew J.
BA Chen, A
Hutchby, J
Zhirnov, V
Bourianoff, G
BF Chen, A
Hutchby, J
Zhirnov, V
Bourianoff, G
TI Memory Technologies: Status and Perspectives
SO EMERGING NANOELECTRONIC DEVICES
LA English
DT Article; Book Chapter
ID SRAM; POWER; NM; CMOS; OPTIMIZATION; CHALLENGES; DESIGN; DRAM
C1 [Zhirnov, Victor V.] Semicond Res Corp, Durham, NC 27703 USA.
[Marinella, Matthew J.] Sandia Natl Labs, Livermore, CA 94550 USA.
RP Zhirnov, VV (reprint author), Semicond Res Corp, Durham, NC 27703 USA.
NR 30
TC 0
Z9 0
U1 1
U2 3
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN STREET, MALDEN 02148, MA USA
BN 978-1-118-95825-4; 978-1-118-44774-1
PY 2015
BP 37
EP 55
PG 19
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology
SC Engineering; Science & Technology - Other Topics
GA BD2DT
UT WOS:000358676500004
ER
PT B
AU Marinella, MJ
Zhirnov, VV
AF Marinella, Matthew J.
Zhirnov, Victor V.
BA Chen, A
Hutchby, J
Zhirnov, V
Bourianoff, G
BF Chen, A
Hutchby, J
Zhirnov, V
Bourianoff, G
TI Emerging Memory Devices: Assessment and Benchmarking
SO EMERGING NANOELECTRONIC DEVICES
LA English
DT Article; Book Chapter
ID RANDOM-ACCESS MEMORY; FIELD-EFFECT TRANSISTOR; STORAGE-CLASS MEMORY;
INFORMATION-STORAGE; HIGH-ENDURANCE; MECHANISMS; DNA; ELECTRODES;
CAPACITY; PHYSICS
C1 [Marinella, Matthew J.] Sandia Natl Labs, Livermore, CA 94550 USA.
[Zhirnov, Victor V.] Semicond Res Corp, Durham, NC USA.
RP Marinella, MJ (reprint author), Sandia Natl Labs, Livermore, CA 94550 USA.
NR 105
TC 0
Z9 0
U1 1
U2 3
PU WILEY-BLACKWELL
PI MALDEN
PA COMMERCE PLACE, 350 MAIN STREET, MALDEN 02148, MA USA
BN 978-1-118-95825-4; 978-1-118-44774-1
PY 2015
BP 246
EP 275
PG 30
WC Engineering, Electrical & Electronic; Nanoscience & Nanotechnology
SC Engineering; Science & Technology - Other Topics
GA BD2DT
UT WOS:000358676500014
ER
PT J
AU Jin, SE
Jin, HE
Hong, SS
AF Jin, Su-Eon
Jin, Hyo-Eon
Hong, Soon-Sun
TI Targeting L-type amino acid transporter 1 for anticancer therapy:
clinical impact from diagnostics to therapeutics
SO EXPERT OPINION ON THERAPEUTIC TARGETS
LA English
DT Review
DE anticancer drug; cancer; inhibitor; L-type amino acid transporter 1;
prodrug; prognostic biomarker; tumor imaging
ID CELL LUNG-CANCER; PROSTATE-CANCER; LAT1 EXPRESSION; MULTIPLE-MYELOMA;
CD98 EXPRESSION; PROGNOSTIC-SIGNIFICANCE; PANCREATIC-CANCER; SOLUTE
CARRIERS; POOR-PROGNOSIS; DRUG-DELIVERY
AB Introduction: L-type amino acid transporter 1 (LAT1) is one of the amino acid transporters. It is overexpressed in various types of cancer cells, while it is produced restrictedly in normal tissues.
Areas covered: We discuss its characteristics in cancer cells compared with normal cells. We also mention the current applications to target LAT1 for anticancer therapy focusing on prognostic biomarkers, radio-labeled tumor imaging reagents, amino acid-stapled prodrugs, LAT1-mediated enhanced transport of anticancer drugs and LAT1 inhibitors.
Expert opinion: LAT1 can be a versatile target to promisingly develop transporter-based drugs with enhanced drug delivery potential for anticancer therapy.
C1 [Jin, Su-Eon] Yonsei Univ, Coll Pharm, Inchon 406840, South Korea.
[Jin, Hyo-Eon] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Bioengn, Berkeley & Phys Biosci Div, Berkeley, CA 94720 USA.
[Hong, Soon-Sun] Inha Univ, Coll Med, Dept Drug Dev, Inchon 400712, South Korea.
RP Hong, SS (reprint author), Inha Univ, Coll Med, Dept Drug Dev, Inchon 400712, South Korea.
EM hongs@inha.ac.kr
FU Inha University Grant; Medical Research Center - MSIP, Korea
[2014009392]; Basic Science Research Program through the National
Research Foundation of Korea (NRF) - Ministry of Education, Science and
Technology [NRF-2011-357-E00083]
FX The authors were supported by the Inha University Grant and Medical
Research Center (No. 2014009392) funded by MSIP, Korea. HE Jin was
supported by Basic Science Research Program through the National
Research Foundation of Korea (NRF) funded by the Ministry of Education,
Science and Technology (NRF-2011-357-E00083). The authors have no other
relevant affiliations or financial involvement with any organization or
entity with a financial interest in or financial conflict with the
subject matter or materials discussed in the manuscript apart from those
disclosed.
NR 102
TC 3
Z9 3
U1 1
U2 6
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1472-8222
EI 1744-7631
J9 EXPERT OPIN THER TAR
JI Expert Opin. Ther. Targets
PY 2015
VL 19
IS 10
BP 1319
EP 1337
DI 10.1517/14728222.2015.1044975
PG 19
WC Pharmacology & Pharmacy
SC Pharmacology & Pharmacy
GA CR4RU
UT WOS:000361326300005
PM 25968633
ER
PT B
AU Wang, YQ
Misra, A
AF Wang, Yongqiang
Misra, Amit
BA Nastasi, M
Mayer, JW
Wang, Y
BF Nastasi, M
Mayer, JW
Wang, Y
TI Nuclear Energy Research Applications
SO ION BEAM ANALYSIS: FUNDAMENTALS AND APPLICATIONS
LA English
DT Article; Book Chapter
ID METALLIC COMPOSITES; CROSS-SECTION; HELIUM; INTERFACES; HE;
MICROANALYSIS; MULTILAYERS; MECHANISMS; STABILITY; STRENGTH
C1 [Wang, Yongqiang] Los Alamos Natl Lab, Ion Beam Mat Lab, Los Alamos, NM 87545 USA.
[Wang, Yongqiang] 21st Int Conf Ion Beam Anal, Seattle, WA USA.
[Misra, Amit] Univ Michigan, Dept Mat Sci & Engn, Ann Arbor, MI 48109 USA.
NR 47
TC 0
Z9 0
U1 0
U2 0
PU CRC PRESS-TAYLOR & FRANCIS GROUP
PI BOCA RATON
PA 6000 BROKEN SOUND PARKWAY NW, STE 300, BOCA RATON, FL 33487-2742 USA
BN 978-1-4398-4639-1; 978-1-4398-4638-4
PY 2015
BP 241
EP 265
PG 25
WC Materials Science, Multidisciplinary
SC Materials Science
GA BD3IP
UT WOS:000359768200013
ER
PT J
AU He, H
Liu, B
Abouimrane, A
Ren, Y
Liu, YZ
Liu, Q
Chao, ZS
AF He, Hao
Liu, Bo
Abouimrane, Ali
Ren, Yang
Liu, Yuzi
Liu, Qi
Chao, Zi-Sheng
TI Dynamic Lithium Intercalation/Deintercalation in 18650 Lithium Ion
Battery by Time-Resolved High Energy Synchrotron X-Ray Diffraction
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID SITU NEUTRON-DIFFRACTION; ELECTROCHEMICAL-CELL; LI-INTERCALATION;
MISCIBILITY GAP; SOLID-SOLUTION; LIFEPO4 CELLS; PHASE-CHANGE; LIXFEPO4;
CATHODE; BEHAVIOR
AB A time-resolved in situ high energy synchrotron X-ray diffraction (HESXRD) technique is employed to study the lithiation/delithiation of cathode/anode in a commercial 18650 battery under real working condition (current rate is 4 C). The phases and their changes in both the cathode and anode are identified simultaneously. For the anode component, during the charge process, as well as the LixC6 phase, a lithium-rich phase close to LiC6 phase and a series of intermediate phases between the Li0.5C6 and LiC6 phases are observed. A distinct lithium intercalation/deintercalation mechanism is proposed for the cathode. The transforms of LiFePO4 into the FePO4 consists three periods with different components of phases, i.e., LiFePO4 lithium-deficient solid solution phases (period I), FePO4 LiFePO4 phases (period II), and FePO4 + lithium-rich solid solution phases (period III). The changes in both the andode and cathode during the discharge process are just inversed to those occurrs during the charge process. The present work indicates that dynamic lithiation/delithaition process under real working condition is different from those at the thermodynamic state, and the in situ HESXRD is one of the most promising technique to monitor such kind of dynamic lithium behavior. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [He, Hao; Chao, Zi-Sheng] Hunan Univ, Coll Chem & Chem Engn, State Key Lab ChemoBiosensing & Chemometr, Changsha 410082, Hunan, Peoples R China.
[Liu, Bo] Xi An Jiao Tong Univ, Sch Aerosp, Int Ctr Appl Mech, SV Lab, Xian 710049, Peoples R China.
[Abouimrane, Ali] Qatar Fdn, Qatar Environm & Energy Res Inst, Doha, Qatar.
[Ren, Yang] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Lemont, IL 60439 USA.
[Liu, Yuzi; Liu, Qi] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA.
RP He, H (reprint author), Hunan Univ, Coll Chem & Chem Engn, State Key Lab ChemoBiosensing & Chemometr, Changsha 410082, Hunan, Peoples R China.
EM zschao@yahoo.com
RI Liu, Yuzi/C-6849-2011
FU Chinese Scholarship Council [200913010]; U.S. DOE [DE-AC02-06CH11357]
FX This work was financially supported by Chinese Scholarship Council (File
No.200913010). Use of the Advanced Photon Source and Center for
Nanoscale Materials, Office of Science User Facility operated for the
U.S. Department of Energy (DOE) Office of Science by Argonne National
Laboratory, was supported by the U.S. DOE under Contract No.
DE-AC02-06CH11357
NR 45
TC 0
Z9 0
U1 7
U2 29
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 10
BP A2195
EP A2200
DI 10.1149/2.0771510jes
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR7BB
UT WOS:000361501800038
ER
PT J
AU Hudak, NS
Small, LJ
Pratt, HD
Anderson, TM
AF Hudak, Nicholas S.
Small, Leo J.
Pratt, Harry D., III
Anderson, Travis M.
TI Through-Plane Conductivities of Membranes for Nonaqueous Redox Flow
Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ELECTROCHEMICAL ENERGY-STORAGE; IONIC LIQUIDS; METAL-COMPLEXES;
ELECTROLYTE; LIGANDS
AB Nonaqueous redox flow batteries (RFB) leverage nonaqueous solvents to enable higher operating voltages compared to their aqueous counterparts. Most commercial components for flow batteries, however, are designed for aqueous use. One critical component, the ion-selective membrane, provides ionic conductance between electrodes while preventing crossover of electroactive species. Here we evaluate the area-specific conductances and through-plane conductivities of commercially available microporous separators (Celgard 2400, 2500) and anion exchange membranes (Neosepta AFX, Neosepta AHA, Fumasep FAP-450, Fumasep FAP-PK) soaked in acetonitrile, propylene carbonate, or two imidazolium-based ionic liquids. Fumasep membranes combined with acetonitrile-based electrolyte solutions provided the highest conductance values and conductivities by far. When tested in ionic liquids, all anion exchange membranes displayed conductivities greater than those of the Celgard microporous separators, though the separators' decreased thickness-enabled conductances on par with the most conductive anion exchange membranes. Ionic conductivity is not the only consideration when choosing an anion exchange membrane; testing of FAP-450 and FAP-PK membranes in a nonaqueous RFB demonstrated that the increased mechanical stability of PEEK-supported FAP-PK minimized swelling, in turn decreasing solvent mediated crossover and enabling greater electrochemical yields (40% vs. 4%) and Coulombic efficiencies (94% vs. 90%) compared to the unsupported, higher conductance FAP-450. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Hudak, Nicholas S.; Small, Leo J.; Pratt, Harry D., III; Anderson, Travis M.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Hudak, NS (reprint author), Mitre Corp, 7525 Colshire Dr, Mclean, VA 22102 USA.
EM tmander@sandia.gov
RI Hudak, Nicholas/D-3529-2011;
OI Small, Leo/0000-0003-0404-6287
FU U.S. Department of Energy, Office of Electricity Delivery and Energy
Reliability; U.S. Department of Energy's National Nuclear Security
Administration [DE-AC04-94AL85000]
FX The authors thank the U.S. Department of Energy, Office of Electricity
Delivery and Energy Reliability (Dr. Imre Gyuk, Energy Storage Program)
for funding. 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 34
TC 5
Z9 5
U1 8
U2 20
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 10
BP A2188
EP A2194
DI 10.1149/2.0901510jes
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR7BB
UT WOS:000361501800037
ER
PT J
AU Lamb, J
Orendorff, CJ
Roth, EP
Langendorf, J
AF Lamb, Joshua
Orendorff, Christopher J.
Roth, E. Peter
Langendorf, Jill
TI Studies on the Thermal Breakdown of Common Li-Ion Battery Electrolyte
Components
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID DENSITY-FUNCTIONAL THEORY; ORGANIC CARBONATE ELECTROLYTES; ACCELERATING
RATE CALORIMETRY; LIPF6-BASED ELECTROLYTES; DECOMPOSITION REACTION;
PROPYLENE CARBONATE; ETHYLENE CARBONATE; LITHIUM SALT; HF FORMATION;
LIPF6
AB While much attention is paid to the impact of the active materials on the catastrophic failure of lithium ion batteries, much of the severity of a battery failure is also governed by the electrolytes used, which are typically flammable themselves and can decompose during battery failure. The use of LiPF6 salt can be problematic as well, not only catalyzing electrolyte decomposition, but also providing a mechanism for HF production. This work evaluates the safety performance of the common components ethylene carbonate (EC), diethyl carbonate (DEC), dimethyl carbonate (DMC), and ethyl methyl carbonate (EMC) in the context of the gasses produced during thermal decomposition, looking at both the quantity and composition of the vapor produced. EC and DEC were found to be the largest contributors to gas production, both producing upwards of 1.5 moles of gas/mole of electrolyte. DMC was found to be relatively stable, producing very little gas regardless of the presence of LiPF6. EMC was stable on its own, but the addition of LiPF6 catalyzed decomposition of the solvent. While gas analysis did not show evidence of significant quantities of any acutely toxic materials, the gasses themselves all contained enough flammable components to potentially ignite in air. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Lamb, Joshua; Orendorff, Christopher J.; Roth, E. Peter; Langendorf, Jill] Sandia Natl Labs, Adv Power Sources R&D, Albuquerque, NM 87185 USA.
RP Lamb, J (reprint author), Sandia Natl Labs, Adv Power Sources R&D, Albuquerque, NM 87185 USA.
EM jlamb@sandia.gov
FU United States Department of Energy, Vehicle Technologies Office through
the Applied Battery Research program; U.S. Department of Energy's
National Nuclear Security Administration [DE-AC04-94AL85000]
FX This work was funded by the United States Department of Energy, Vehicle
Technologies Office through the Applied Battery Research program. We
would like to thank our project sponsors Dave Howell and Peter Faguy.;
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 30
TC 2
Z9 2
U1 8
U2 38
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 10
BP A2131
EP A2135
DI 10.1149/2.0651510jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR7BB
UT WOS:000361501800029
ER
PT J
AU Pelliccione, CJ
Ding, YJ
Timofeeva, EV
Segre, CU
AF Pelliccione, Christopher J.
Ding, Yujia
Timofeeva, Elena V.
Segre, Carlo U.
TI In Situ XAFS Study of the Capacity Fading Mechanisms in ZnO Anodes for
Lithium-Ion Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ELECTROCHEMICAL PERFORMANCE; NEGATIVE ELECTRODES; THIN-FILM;
INTERCALATION; IFEFFIT; ARRAYS; CELLS; ZN3P2
AB Correlation of electrochemical performance and in situ X-ray absorption fine structure (XAFS) spectroscopy measurements on ZnO anodes for lithium-ion batteries has enabled a detailed examination of the capacity fading mechanisms in this material. ZnO electrodes were galvanostatically charged/discharged in situ for several cycles while XAFS spectra at the Zn K-edge were taken. X-ray absorption near edge structure ()CANES) spectroscopy provided information on the oxidation state of Zn atoms in each charged and discharged state. Modeling of extended X-ray absorption fine structure (EXAFS) provided detailed information on the Zn-O, Zn-Zn and even Zn-Li coordination numbers and atomic distances for each charged and discharged electrode states. Based on the changes in atomic arrangement deduced from EXAFS fitting results, it is suggested that metallic Zn nanoparticles larger than 10 nm in diameter and bulk-like properties are created during the first few cycles. In the first discharged state, a small fraction of metallic Zn is oxidized back to ZnO, but such re-oxidation is only observed in the first discharged state. On subsequent cycling, the local Zn environment is unchanged, indicating that majority of zinc is no longer participating in any electrochemical reaction. The observed rapid capacity fade is correlated to the irreversible conversion of ZnO to metallic Zn and segregation of Zn atoms into the large metallic zinc nanoparticles during the first charge, which is essentially conversion of the high capacity ZnO electrode to a poorly performing metallic Zn anode. (C) 2015 The Electrochemical Society.
C1 [Pelliccione, Christopher J.; Ding, Yujia; Segre, Carlo U.] IIT, Dept Phys, Chicago, IL 60616 USA.
[Pelliccione, Christopher J.; Ding, Yujia; Segre, Carlo U.] IIT, CSRRI, Chicago, IL 60616 USA.
[Pelliccione, Christopher J.; Timofeeva, Elena V.] Argonne Natl Lab, Div Energy Syst, Argonne, IL 60439 USA.
RP Pelliccione, CJ (reprint author), IIT, Dept Phys, Chicago, IL 60616 USA.
EM cpellicl@hawk.iit.edu
RI Segre, Carlo/B-1548-2009; BM, MRCAT/G-7576-2011;
OI Segre, Carlo/0000-0001-7664-1574; Timofeeva, Elena
V./0000-0001-7839-2727
FU Department of Education GAANN Fellowship [P200A090137]; US Department of
Energy, Office of Basic Energy Science and Advanced Research Project
Agency-Energy (ARPA-E) [AR-000387]; Department of Energy; U.S.
Department of Energy [DE-AC02-06CH113]
FX C.J.P. was supported by a Department of Education GAANN Fellowship,
award #P200A090137. The project is supported by US Department of Energy,
Office of Basic Energy Science and Advanced Research Project
Agency-Energy (ARPA-E) under Award #AR-000387. MRCAT operations are
supported by the Department of Energy and the MRCAT member institutions.
Use of the Argonne National Laboratory Advanced Photon Source and
Electron Microscopy Center are supported by the U.S. Department of
Energy, under Contract No. DE-AC02-06CH113
NR 29
TC 8
Z9 8
U1 7
U2 31
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 10
BP A1935
EP A1939
DI 10.1149/2.1011509jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR7BB
UT WOS:000361501800001
ER
PT J
AU Xu, JG
Deshpande, RD
Pan, J
Cheng, YT
Battaglia, VS
AF Xu, Jiagang
Deshpande, Rutooj D.
Pan, Jie
Cheng, Yang-Tse
Battaglia, Vincent S.
TI Electrode Side Reactions, Capacity Loss and Mechanical Degradation in
Lithium-Ion Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID AGING MECHANISMS; SELF-DISCHARGE; STRESS; CELLS; ANODE; LI; PERFORMANCE;
EVOLUTION
AB For advancing lithium-ion battery (LIB) technologies, a detailed understanding of battery degradation mechanisms is important. In this article, experimental observations are provided to elucidate the relation between side reactions, mechanical degradation, and capacity loss in LIBs. Graphite/Li(Ni1/3Mn1/3Co1/3)O-2 cells of two very different initial anode/cathode capacity ratios (R, both R> 1) are assembled to investigate the electrochemical behavior. The initial charge capacity of the cathode is observed to be affected by the anode loading, indicating that the electrolyte reactions on the anode affect the electrolyte reactions on the cathode. Additionally, the rate of "marching" of the cathode is found to be affected by the anode loading. These findings attest to the "cross-talk" between the two electrodes. During cycling, the cell with the higher R value display a lower columbic efficiency, yet a lower capacity fade rate as compared to the cell with the smaller R. This supports the notion that columbic efficiency is not a perfect predictor of capacity fade. Capacity loss is attributed to the irreversible production of new solid electrolyte interphase (SEI) facilitated by the mechanical degradation of the SEI. The higher capacity fade in the cell with the lower R is explained with the theory of diffusion-induced stresses (DISs). (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Xu, Jiagang; Pan, Jie; Cheng, Yang-Tse] Univ Kentucky, Dept Chem & Mat Engn, Lexington, KY 40506 USA.
[Deshpande, Rutooj D.] Ford Motor Co, Elect Powertrain Engn, Dearborn, MI 48124 USA.
[Battaglia, Vincent S.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
RP Xu, JG (reprint author), Univ Kentucky, Dept Chem & Mat Engn, Lexington, KY 40506 USA.
EM rdeshpan@ford.com
OI Xu, Jiagang/0000-0002-2736-1733
FU BATT Program; U.S. Department of Energy; National Science Foundation
[1355438]
FX The authors would like to express gratitude to the entire battery
research members of Dr. Battaglia and Dr. Gao Liu in the Electrochemical
Technologies Group of Lawrence Berkeley National Lab. Special thanks to
Dr. Yanbao Fu, Xiangyun Song, and visiting student Min Ling, who were
very helpful with the running of the experiments. The authors
acknowledge the BATT Program and the U.S. Department of Energy, as well
as National Science Foundation Award No. 1355438 (Powering the Kentucky
Bioeconomy for a Sustainable Future) for partially funding this project.
NR 28
TC 18
Z9 18
U1 7
U2 45
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 10
BP A2026
EP A2035
DI 10.1149/2.0291510jes
PG 10
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR7BB
UT WOS:000361501800015
ER
PT J
AU Abbou, S
Dillet, J
Spernjak, D
Mukundan, R
Borup, RL
Maranzana, G
Lottin, O
AF Abbou, S.
Dillet, J.
Spernjak, D.
Mukundan, R.
Borup, R. L.
Maranzana, G.
Lottin, O.
TI High Potential Excursions during PEM Fuel Cell Operation with Dead-Ended
Anode
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID CARBON CORROSION; START-UP; SINGLE-SERPENTINE; MEMBRANE; DEGRADATION;
DURABILITY; TRANSPORT; PLATINUM; BEHAVIOR; SHUTDOWN
AB Operating a proton exchange membrane (PEM) fuel cell with a dead-ended anode may lead to local fuel starvation due to the excessive accumulation of liquid water and possibly nitrogen (because of membrane crossover) in the anode compartment. In this paper, we present experimental results obtained with a segmented, linear cell with reference electrodes along the gas channels, used to record local anode and cathode potentials. By simultaneously monitoring the local potentials and current densities during operation, we assessed the impact of fuel starvation on local fuel cell performance during aging protocols consisting of repeated dead-ended anode operation sequences (with anode outlet closed longer than in real use conditions). During the aging protocols, we observed strong local cathode potential excursions close to the anode outlet. The cathode showed non-uniform ElectroChemical Surface Area (ECSA) losses and performance degradation along the cell area. The damage was more severe in the regions suffering the longest from fuel starvation. Similar experiments performed in different operating conditions and with different membrane thickness showed that water management impacts significantly the cathode potential variations and thus the MBA degradation. Most of the MBA degradation is attributed to local cathode potential excursions above 1.2 V although potential cycling between 0.5 V and 0.7 V also had an impact in the regions well supplied with hydrogen (hydrogen purges were triggered when the fuel cell voltage dropped from about 0.7 V to 0.5 V). According to our results, localized and transient hydrogen starvation events may be difficult to detect by considering only the overall fuel cell performance. (C) The Author(s) 2015. Published by ECS. This is an open access article distributed under the terms of the Creative Commons Attribution 4.0 License (CC BY, http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse of the work in any medium, provided the original work is properly cited. All rights reserved.
C1 [Abbou, S.; Dillet, J.; Maranzana, G.; Lottin, O.] Univ Lorraine, LEMTA, Vandoeuvre Les Nancy, France.
[Abbou, S.; Dillet, J.; Maranzana, G.; Lottin, O.] CNRS, LEMTA, Vandoeuvre Les Nancy, France.
[Spernjak, D.; Mukundan, R.; Borup, R. L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Abbou, S (reprint author), Univ Lorraine, LEMTA, Vandoeuvre Les Nancy, France.
EM Olivier.Lottin@univ-lorraine.fr
OI Mukundan, Rangachary/0000-0002-5679-3930
NR 32
TC 5
Z9 5
U1 2
U2 6
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 10
BP F1212
EP F1220
DI 10.1149/2.0511510jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR7BB
UT WOS:000361501800093
ER
PT J
AU Shinozaki, K
Zack, JW
Richards, RM
Pivovar, BS
Kocha, SS
AF Shinozaki, Kazuma
Zack, Jason W.
Richards, Ryan M.
Pivovar, Bryan S.
Kocha, Shyam S.
TI Oxygen Reduction Reaction Measurements on Platinum Electrocatalysts
Utilizing Rotating Disk Electrode Technique
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID MEMBRANE FUEL-CELLS; OXIDE-FREE PLATINUM; PERCENT ORTHOPHOSPHORIC ACID;
INDEX SINGLE-CRYSTALS; O-2 REDUCTION; PARTICLE-SIZE; THIN-FILM; IN-SITU;
ELECTROREDUCTION ACTIVITY; ALLOY ELECTROCATALYSTS
AB The rotating disk electrode (RDE) technique is being extensively used as a screening tool to estimate the activity of novel PEMFC electrocatalysts synthesized in lab-scale (mg) quantities. Discrepancies in measured activity attributable to glassware and electrolyte impurity levels, as well as conditioning, protocols and corrections are prevalent in the literature. The electrochemical response to a broad spectrum of commercially sourced perchloric acid and the effect of acid molarity on impurity levels and solution resistance were also assessed. Our findings reveal that an area specific activity (SA) exceeding 2.0 mA/cm(2) (20 mV/s, 25 degrees C, 100 kPa, 0.1 M HClO4) for polished poly-Pt is an indicator of impurity levels that do not impede the accurate measurement of the ORR activity of Pt based catalysts. After exploring various conditioning protocols to approach maximum utilization of the electrochemical area (ECA) and peak ORR activity without introducing catalyst degradation, an investigation of measurement protocols for ECA and ORR activity was conducted. Down-selected protocols were based on the criteria of reproducibility, duration of experiments, impurity effects and magnitude of pseudo-capacitive background correction. Statistical reproducibility of ORR activity for poly-Pt and Pt supported on high surface area carbon was demonstrated. (c) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Shinozaki, Kazuma; Zack, Jason W.; Pivovar, Bryan S.; Kocha, Shyam S.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Shinozaki, Kazuma; Richards, Ryan M.] Colorado Sch Mines, Dept Chem, Golden, CO 80401 USA.
[Shinozaki, Kazuma] Toyota Cent Res & Dev Labs Inc, Nagakute, Aichi 4801192, Japan.
RP Shinozaki, K (reprint author), Natl Renewable Energy Lab, Golden, CO 80401 USA.
EM shinozaki@mosk.tytlabs.co.jp; shyam.kocha@nrel.gov
RI Richards, Ryan/B-3513-2008
FU U.S. Department of Energy, Fuel Cells Technologies Program
[DE-AC36-08-GO28308]; TCRDL
FX Shyam S. Kocha gratefully acknowledges funding from the U.S. Department
of Energy, Fuel Cells Technologies Program under Contract No.
DE-AC36-08-GO28308 to the National Renewable Energy Laboratory (NREL).
Kazuma Shinozaki greatly acknowledges Prof. Kim Williams at Colorado
School of Mines (CSM), Dr. Yu Morimoto, Mr. Tatsuya Hatanaka and Dr.
Masaya Kawasumi at Toyota Central R&D Labs., Inc. (TCRDL) for advice on
his thesis work. Kazuma Shinozaki's stay at NREL and CSM was funded by
TCRDL. We would also like to thank Dr. Svitlana Pylypenko of Colorado
School of Mines for SEM images of poly-Pt.
NR 122
TC 21
Z9 21
U1 17
U2 46
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 10
BP F1144
EP F1158
DI 10.1149/2.1071509jes
PG 15
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR7BB
UT WOS:000361501800085
ER
PT J
AU Gerashchenko, S
Prestridge, K
AF Gerashchenko, S.
Prestridge, K.
TI Density and velocity statistics in variable density turbulent mixing
SO JOURNAL OF TURBULENCE
LA English
DT Article
DE variable density turbulence; turbulent mixing; buoyant jet
ID TAYLOR INSTABILITY; REYNOLDS-NUMBER; HELIUM JETS; FLUIDS; MODEL
AB We experimentally study variable-density mixing of miscible gases in an open-circuit wind tunnel using simultaneous particle image velocimetry and planar laser-induced fluorescence. Experiments of a high Atwood number (0.6) and low Atwood number (0.1) are performed to compare non-Boussinesq cases with the Boussinesq limit. The higher density gas is injected into the wind tunnel co-flow using a round jet configuration, and near-field and far-field measurements are performed to examine mixing in both momentum and buoyancy-dominated regimes. The effects of buoyancy are measurable and important in both large-scale mixing features and in turbulence quantities. The low Atwood number PDFs (probability density functions) show fast and uniform mixing. The high Atwood number PDFs of density have skewness towards the larger densities, indicating less mixing of the heavy fluid due to its inertia. The skewness in the density gradient PDFs at high Atwood number displays strong density local variations that can enhance mixing at molecular scales. Turbulent kinetic energy decreases with streamwise distance from the jet for low Atwood number but increases for high Atwood number due to larger buoyancy and density-driven shear. Over 3000 experimental realisations are used to calculate statistical characteristics of the mixing, including valuable and rarely given data such as Favre-averaged turbulent quantities: mass flux velocity, Reynolds stress, turbulent kinetic energy, and density-specific volume correlation. Buoyancy effects are observed in these quantities and the trends are compared qualitatively with direct numerical simulations.
C1 [Gerashchenko, S.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA.
[Prestridge, K.] Los Alamos Natl Lab, Div Phys, Los Alamos, NM 87545 USA.
RP Gerashchenko, S (reprint author), Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA.
EM sergiy@lanl.gov
RI Prestridge, Kathy/C-1137-2012
OI Prestridge, Kathy/0000-0003-2425-5086
FU U.S. Department of Energy [DE-AC52-06NA25396]
FX The U.S. Department of Energy contract DE-AC52-06NA25396.
NR 33
TC 0
Z9 0
U1 1
U2 2
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1468-5248
J9 J TURBUL
JI J. Turbul.
PY 2015
VL 16
IS 11
BP 1011
EP 1035
DI 10.1080/14685248.2015.1050495
PG 25
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA CR4RR
UT WOS:000361325900001
ER
PT J
AU Rubinstein, R
Kurien, S
Cambon, C
AF Rubinstein, Robert
Kurien, Susan
Cambon, Claude
TI Scalar and tensor spherical harmonics expansion of the velocity
correlation in homogeneous anisotropic turbulence
SO JOURNAL OF TURBULENCE
LA English
DT Article
DE homogeneous turbulence
ID AXISYMMETRIC TURBULENCE; STATISTICS; FLOWS; MODEL
AB The representation theory of the rotation group is applied to construct a series expansion of the correlation tensor in homogeneous anisotropic turbulence. The resolution of angular dependence is the main analytical difficulty posed by anisotropic turbulence; representation theory parametrises this dependence by a tensor analogue of the standard spherical harmonics expansion of a scalar. The series expansion is formulated in terms of explicitly constructed tensor bases with scalar coefficients determined by angular moments of the correlation tensor.
C1 [Rubinstein, Robert] NASA Langley Res Ctr, Computat AeroSci Branch, Hampton, VA 23681 USA.
[Kurien, Susan] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM USA.
[Cambon, Claude] Univ Lyon, Ecole Cent Lyon, CNRS, LMFA UMR 5509, F-69134 Ecully, France.
RP Rubinstein, R (reprint author), NASA Langley Res Ctr, Computat AeroSci Branch, Hampton, VA 23681 USA.
EM r.rubinstein@nasa.gov
FU US DOE [DE-AC52-06NA25396]
FX Work at the Los Alamos National Laboratory, through the ASC program, was
performed under the auspices of the US DOE contract no.
[DE-AC52-06NA25396].
NR 23
TC 3
Z9 3
U1 0
U2 2
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 1468-5248
J9 J TURBUL
JI J. Turbul.
PY 2015
VL 16
IS 11
BP 1058
EP 1075
DI 10.1080/14685248.2015.1051184
PG 18
WC Mechanics; Physics, Fluids & Plasmas
SC Mechanics; Physics
GA CR4RR
UT WOS:000361325900003
ER
PT J
AU Zhang, ZC
Yang, YQ
Liu, GK
Luo, SZ
Rao, LF
AF Zhang, Zhicheng
Yang, Yanqiu
Liu, Guokui
Luo, Shunzhong
Rao, Linfeng
TI Effect of temperature on the thermodynamic and spectroscopic properties
of Np(V) complexes with picolinate
SO RSC ADVANCES
LA English
DT Article
ID EQUILIBRIUM-CONSTANTS; NEPTUNIUM(V); LIGANDS; ACID
AB Picolinate is a well-known chelating agent and is present in contaminated lands and nuclear wastes. Thermodynamic parameters of the complexation of picolinate with Np(V) at elevated temperatures are needed to help predict the migration behavior of Np(V) in nuclear waste repositories where the temperature could be high. In this work, the equilibrium constants of picolinate protonation and its complexation with Np(V) were determined at T = 283-343 K and I = 1.0 mol dm(-3) NaClO4 by potentiometry and spectrophotometry, respectively. Both the protonation and the complexation constants decrease with the increase of temperature, indicating the reactions are exothermic. The enthalpies of protonation and complexation were both found to be negative and moderately large at T = 298 K and I = 1.0 mol dm(-3) NaClO4 by titration calorimetry. The effect of temperature on the spectroscopic features of Np(V) is interpreted in terms of thermal expansion of the complex coordinates that results in blue shifts of the Np(V) absorption band at higher temperatures.
C1 [Zhang, Zhicheng; Yang, Yanqiu; Rao, Linfeng] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Yang, Yanqiu; Luo, Shunzhong] China Acad Engn Phys, Inst Nucl Phys & Chem, Mianyang 621900, Sichuan, Peoples R China.
[Liu, Guokui] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Zhang, ZC (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
EM lxzhang@lbl.gov; luoshzh@caep.ac.cn; lrao@lbl.gov
FU Office of Science, Office of Basic Energy Science of the U.S. Department
of Energy [DE-AC02-05CH11231]; U.S. Department of Energy, Office of
Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and
Biosciences [DE-AC02-06CH11357]
FX The experimental work performed at Lawrence Berkeley National Laboratory
was supported by the Director, Office of Science, Office of Basic Energy
Science of the U.S. Department of Energy, under Contract No.
DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory. G. Liu's
work on analyses of the spectroscopic properties 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 24
TC 0
Z9 0
U1 1
U2 8
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 2015
VL 5
IS 92
BP 75483
EP 75490
DI 10.1039/c5ra12424g
PG 8
WC Chemistry, Multidisciplinary
SC Chemistry
GA CR1YA
UT WOS:000361120000064
ER
PT S
AU Knaggs, M
Ramsey, J
Unione, A
Harkreader, D
Oelfke, J
Keairns, D
Bender, W
AF Knaggs, Michael
Ramsey, John
Unione, Alfred
Harkreader, Dennis
Oelfke, John
Keairns, Dale
Bender, William
BE Wade, J
Cloutier, R
TI Application of systems readiness level methods in advanced fossil energy
applications
SO 2015 CONFERENCE ON SYSTEMS ENGINEERING RESEARCH
SE Procedia Computer Science
LA English
DT Proceedings Paper
CT Conference on Systems Engineering Research
CY MAR 17-19, 2015
CL Hoboken, NJ
DE Systems Readiness Level (SRL); Technology Readiness Level (TRL);
Integrated Gasification Combined Cycle power plant
AB The Department of Energy's Fossil Energy Program (FE), through the National Energy Technology Laboratory (NETL), has been tasked with developing fossil energy technologies to meet U.S. greenhouse gas emissions reduction goals for over a decade. NETL has adopted Technology Readiness Levels (TRL) for the last five years to estimate progress in technology development under its research portfolio. Advanced fossil energy systems need to be tested at full-scale in an integrated facility before they can be considered ready for commercial deployment. Commercial-scale demonstrations of energy technology present numerous challenges associated with first-of-a-kind facilities, one in particular being the need to integrate multiple emerging technologies that were previously demonstrated in pilot-scale applications into a design that can be constructed and operated under commercial plant operating conditions.
Systems Readiness Level (SRL) methodology is an analysis approach developed by the Department of Defense (DoD) as a metric for assessing progress in developing major military systems. SRL methodology builds on Technology Readiness Levels (TRL) widely used in government agencies to assess the maturity of emerging technologies under development. To estimate the level of readiness of a system comprising multiple emerging technologies in their current state, SRL methodology unites the TRL for each technology with Integration Readiness Levels that express the need for each of these technologies to be integrated with other technologies in the system. A matrix algebra approach is then used to estimate an overall level of systems readiness for the intended system.
NETL tested SRL methodology in a pilot application with the objective of developing better analysis tools to support major decisions regarding advanced fossil energy technologies. NETL applied SRL methodology to estimate the readiness of two advanced fossil energy technology projects using data that was available at the time they were initiated. This paper describes the successful pilot application, the lessons learned and the potential for SRL methodology to support technology development. (C) 2015 Published by Elsevier B.V.
C1 [Knaggs, Michael] Natl Energy Technol Lab, Morgantown, WV 26505 USA.
[Oelfke, John] KeyLog Syst Inc, Morgantown, WV 26505 USA.
[Keairns, Dale] Booz Alan Hamilton Inc, Monroeville, PA 15146 USA.
[Bender, William] Leonardo Technol Inc, Bannock, OH USA.
EM aunione@gmail.com
NR 6
TC 0
Z9 0
U1 0
U2 1
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1877-0509
J9 PROCEDIA COMPUT SCI
PY 2015
VL 44
BP 497
EP 506
DI 10.1016/j.procs.2015.03.071
PG 10
WC Computer Science, Information Systems; Computer Science, Software
Engineering; Computer Science, Theory & Methods
SC Computer Science
GA BD4JE
UT WOS:000360836300050
ER
PT J
AU Clayton, JD
Grinfeld, MA
Hasebe, T
Mayeur, JR
AF Clayton, J. D.
Grinfeld, M. A.
Hasebe, T.
Mayeur, J. R.
TI Mechanics and Geometry of Solids and Surfaces
SO ADVANCES IN MATHEMATICAL PHYSICS
LA English
DT Editorial Material
ID CONTINUUM
C1 [Clayton, J. D.; Grinfeld, M. A.] US ARL, Impact Phys, Aberdeen, MD 21005 USA.
[Clayton, J. D.] Univ Maryland, A James Clark Sch, College Pk, MD 20742 USA.
[Hasebe, T.] Kobe Univ, Dept Mech Engn, Kobe, Hyogo 6578501, Japan.
[Mayeur, J. R.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Clayton, JD (reprint author), US ARL, Impact Phys, Aberdeen, MD 21005 USA.
EM john.d.clayton1.civ@mail.mil
RI Clayton, John/C-7760-2009
NR 10
TC 0
Z9 0
U1 4
U2 6
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-9120
EI 1687-9139
J9 ADV MATH PHYS
JI Adv. Math. Phys.
PY 2015
AR 382083
DI 10.1155/2015/382083
PG 3
WC Physics, Mathematical
SC Physics
GA CR3IF
UT WOS:000361224900001
ER
PT J
AU Koven, CD
Chambers, JQ
Georgiou, K
Knox, R
Negron-Juarez, R
Riley, WJ
Arora, VK
Brovkin, V
Friedlingstein, P
Jones, CD
AF Koven, C. D.
Chambers, J. Q.
Georgiou, K.
Knox, R.
Negron-Juarez, R.
Riley, W. J.
Arora, V. K.
Brovkin, V.
Friedlingstein, P.
Jones, C. D.
TI Controls on terrestrial carbon feedbacks by productivity versus turnover
in the CMIP5 Earth System Models
SO BIOGEOSCIENCES
LA English
DT Article
ID SOIL ORGANIC-MATTER; GLOBAL VEGETATION MODELS; FOREST PRODUCTIVITY;
ATMOSPHERIC CO2; CYCLE FEEDBACK; CLIMATE; ALLOCATION; STORAGE;
21ST-CENTURY; SIMULATIONS
AB To better understand sources of uncertainty in projections of terrestrial carbon cycle feedbacks, we present an approach to separate the controls on modeled carbon changes. We separate carbon changes into four categories using a linearized, equilibrium approach: those arising from changed inputs (productivity-driven changes), and outputs (turnover-driven changes), of both the live and dead carbon pools. Using Coupled Model Intercomparison Project Phase 5 (CMIP5) simulations for five models, we find that changes to the live pools are primarily explained by productivity-driven changes, with only one model showing large compensating changes to live carbon turnover times. For dead carbon pools, the situation is more complex as all models predict a large reduction in turnover times in response to increases in productivity. This response arises from the common representation of a broad spectrum of decomposition turnover times via a multi-pool approach, in which flux-weighted turnover times are faster than mass-weighted turnover times. This leads to a shift in the distribution of carbon among dead pools in response to changes in inputs, and therefore a transient but long-lived reduction in turnover times. Since this behavior, a reduction in inferred turnover times resulting from an increase in inputs, is superficially similar to priming processes, but occurring without the mechanisms responsible for priming, we call the phenomenon "false priming", and show that it masks much of the intrinsic changes to dead carbon turnover times as a result of changing climate. These patterns hold across the fully coupled, biogeochem-ically coupled, and radiatively coupled 1% yr(-1) increasing CO2 experiments. We disaggregate inter-model uncertainty in the globally integrated equilibrium carbon responses to initial turnover times, initial productivity, fractional changes in turnover, and fractional changes in productivity. For both the live and dead carbon pools, inter-model spread in carbon changes arising from initial conditions is dominated by model disagreement on turnover times, whereas inter-model spread in carbon changes from fractional changes to these terms is dominated by model disagreement on changes to productivity in response to both warming and CO2 fertilization. However, the lack of changing turnover time control on carbon responses, for both live and dead carbon pools, in response to the imposed forcings may arise from a common lack of process representation behind changing turnover times (e.g., allocation and mortality for live carbon; permafrost, microbial dynamics, and mineral stabilization for dead carbon), rather than a true estimate of the importance of these processes.
C1 [Koven, C. D.; Chambers, J. Q.; Georgiou, K.; Knox, R.; Negron-Juarez, R.; Riley, W. J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Arora, V. K.] Canadian Ctr Climate Modelling & Anal, Victoria, BC, Canada.
[Brovkin, V.] Max Planck Inst Meteorol, D-20146 Hamburg, Germany.
[Friedlingstein, P.] Univ Exeter, Coll Engn Math & Phys Sci, Exeter, Devon, England.
[Jones, C. D.] Met Off Hadley Ctr, Exeter, Devon, England.
RP Jones, CD (reprint author), Met Off Hadley Ctr, Exeter, Devon, England.
EM cdkoven@lbl.gov
RI Chambers, Jeffrey/J-9021-2014; Brovkin, Victor/I-7450-2012; Riley,
William/D-3345-2015; Brovkin, Victor/C-2803-2016; Koven,
Charles/N-8888-2014; Friedlingstein, Pierre/H-2700-2014; Jones,
Chris/I-2983-2014; Knox, Ryan/N-7897-2013; Negron-Juarez,
Robinson/I-6289-2016
OI Chambers, Jeffrey/0000-0003-3983-7847; Riley,
William/0000-0002-4615-2304; Brovkin, Victor/0000-0001-6420-3198; Koven,
Charles/0000-0002-3367-0065; Knox, Ryan/0000-0003-1140-3350;
FU Office of Science, Office of Biological and Environmental Research of
the U.S. Department of Energy [DE-AC02-05CH11231]; Joint UK DECC/Defra
Met Office Hadley Centre Climate Programme [GA01101]
FX This research was supported by the Director, Office of Science, Office
of Biological and Environmental Research of the U.S. Department of
Energy under Contract no. DE-AC02-05CH11231 as part of their Regional
and Global Climate Modeling Program. We acknowledge the World Climate
Research Programme's Working Group on Coupled Modelling, which is
responsible for CMIP, and we thank the climate modeling groups listed in
Table 1 for producing and making available their model output. For CMIP
the U.S. Department of Energy's Program for Climate Model Diagnosis and
Intercomparison provides coordinating support and led development of
software infrastructure in partnership with the Global Organization for
Earth System Science Portals. CDJ was supported by the Joint UK
DECC/Defra Met Office Hadley Centre Climate Programme (GA01101). We
thank Peter Cox for helpful discussion on TRIFFID dynamics. We thank
Inez Fung, Jim Randerson, Margaret Torn, and Yiqi Luo for helpful
discussions. We thank Yujie He and an anonymous referee for reviews that
improved the manuscript.
NR 54
TC 7
Z9 7
U1 4
U2 35
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1726-4170
EI 1726-4189
J9 BIOGEOSCIENCES
JI Biogeosciences
PY 2015
VL 12
IS 17
BP 5211
EP 5228
DI 10.5194/bg-12-5211-2015
PG 18
WC Ecology; Geosciences, Multidisciplinary
SC Environmental Sciences & Ecology; Geology
GA CQ9WC
UT WOS:000360964900004
ER
PT J
AU Van Humbeck, JF
Aubrey, ML
Alsbaiee, A
Ameloot, R
Coates, GW
Dichtel, WR
Long, JR
AF Van Humbeck, Jeffrey F.
Aubrey, Michael L.
Alsbaiee, Alaaeddin
Ameloot, Rob
Coates, Geoffrey W.
Dichtel, William R.
Long, Jeffrey R.
TI Tetraarylborate polymer networks as single-ion conducting solid
electrolytes
SO CHEMICAL SCIENCE
LA English
DT Article
ID RECHARGEABLE LITHIUM BATTERIES; MECHANISMS; CHALLENGES; TRANSPORT;
MONOMERS; GROWTH; CARBON; CELLS
AB A new family of solid polymer electrolytes based upon anionic tetrakis(phenyl) borate tetrahedral nodes and linear bis-alkyne linkers is reported. Sonogashira polymerizations using tetrakis(4-iodophenyl) borate, tetrakis(4-iodo-2,3,5,6-tetrafluorophenyl) borate and tetrakis(4-bromo-2,3,5,6-tetrafluorophenyl) borate delivered highly cross-linked polymer networks with both 1,4-diethynylbeznene and a tri(ethylene glycol) substituted derivative. Promising initial conductivity metrics have been observed, including high room temperature conductivities (up to 2.7 x 10(-4) S cm(-1)), moderate activation energies (0.25-0.28 eV), and high lithium ion transport numbers (up to t(Li+) = 0.93). Initial investigations into the effects of important materials parameters such as bulk morphology, porosity, fluorination, and other chemical modification, provide starting design parameters for further development of this new class of solid electrolytes.
C1 [Van Humbeck, Jeffrey F.] MIT, Dept Chem, Cambridge, MA 02139 USA.
[Aubrey, Michael L.; Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Alsbaiee, Alaaeddin; Coates, Geoffrey W.; Dichtel, William R.] Cornell Univ, Baker Lab, Dept Chem & Chem Biol, Ithaca, NY 14853 USA.
[Ameloot, Rob] Univ Leuven, Ctr Surface Chem & Catalysis, B-3001 Leuven, Belgium.
[Long, Jeffrey R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Long, JR (reprint author), Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
EM jrlong@berkeley.edu
RI Ameloot, Rob/C-9175-2013;
OI Ameloot, Rob/0000-0003-3178-5480; Dichtel, William/0000-0002-3635-6119
FU Center for Gas Separations Relevant to Clean Energy Technologies; U.S.
Department of Energy, Office of Science, Office of Basic Energy Sciences
[DE-SC0001015]; Bosch through Bosch Energy Research Network (BERN)
grant; National Science Foundation (NSF) under Center for Sustainable
Polymers [CHE-1413862]; Arkema
FX Initial work on borate polymers 10, 11, and 14 was funded by the Center
for Gas Separations Relevant to Clean Energy Technologies, an Energy
Frontier Research Center funded by the U.S. Department of Energy, Office
of Science, Office of Basic Energy Sciences from award DE-SC0001015.
Further research towards functionalized materials, such as 19, and
ongoing work, is being funded by Bosch through a Bosch Energy Research
Network (BERN) grant. A. A., G. W. C., and W. R. D. acknowledge support
from the National Science Foundation (NSF) under the Center for
Sustainable Polymers CHE-1413862. Jordan Axelson is thanked for
assistance in gathering elemental analyses and 13C NMR
spectra. We further thank Arkema for fellowship support of M. L. A.
NR 51
TC 10
Z9 10
U1 8
U2 50
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
EI 2041-6539
J9 CHEM SCI
JI Chem. Sci.
PY 2015
VL 6
IS 10
BP 5499
EP 5505
DI 10.1039/c5sc02052b
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA CR3DY
UT WOS:000361212000017
ER
PT J
AU Guo, CJ
Sun, WW
Bruno, KS
Oakley, BR
Keller, NP
Wang, CCC
AF Guo, Chun-Jun
Sun, Wei-Wen
Bruno, Kenneth S.
Oakley, Berl R.
Keller, Nancy P.
Wang, Clay C. C.
TI Spatial regulation of a common precursor from two distinct genes
generates metabolite diversity
SO CHEMICAL SCIENCE
LA English
DT Article
ID ASPERGILLUS-NIDULANS; SHIKIMATE METABOLITES; BIOSYNTHESIS; TERREUS;
IDENTIFICATION; POLYKETIDE; PRODUCTS; TUBULINS; CLUSTERS; ENZYMES
AB In secondary metabolite biosynthesis, core synthetic genes such as polyketide synthase genes usually encode proteins that generate various backbone precursors. These precursors are modified by other tailoring enzymes to yield a large variety of different secondary metabolites. The number of core synthesis genes in a given species correlates, therefore, with the number of types of secondary metabolites the organism can produce. In our study, heterologous expression of all the A. terreus NRPS-like genes showed that two NRPS-like proteins, encoded by atmelA and apvA, release the same natural product, aspulvinone E. In hyphae this compound is converted to aspulvinones whereas in conidia it is converted to melanin. The genes are expressed in different tissues and this spatial control is probably regulated by their own specific promoters. Comparative genomics indicates that atmelA and apvA might share a same ancestral gene and the gene apvA is located in a highly conserved region in Aspergillus species that contains genes coding for life-essential proteins. Our data reveal the first case in secondary metabolite biosynthesis in which the tissue specific production of a single compound directs it into two separate pathways, producing distinct compounds with different functions. Our data also reveal that a single trans-prenyltransferase, AbpB, prenylates two substrates, aspulvinones and butyrolactones, revealing that genes outside of contiguous secondary metabolism gene clusters can modify more than one compound thereby expanding metabolite diversity. Our study raises the possibility of incorporation of spatial, cell-type specificity in expression of secondary metabolites of biological interest and provides new insight into designing and reconstituting their biosynthetic pathways.
C1 [Guo, Chun-Jun; Sun, Wei-Wen; Wang, Clay C. C.] Univ So Calif, Sch Pharm, Dept Pharmacol & Pharmaceut Sci, Los Angeles, CA 90089 USA.
[Bruno, Kenneth S.] Pacific NW Natl Lab, Energy & Environm Directorate, Chem & Biol Proc Dev Grp, Richland, WA 99352 USA.
[Oakley, Berl R.] Univ Kansas, Dept Mol Biosci, Lawrence, KS 66045 USA.
[Keller, Nancy P.] Univ Wisconsin, Dept Med Microbiol & Immunol, Madison, WI 53706 USA.
[Wang, Clay C. C.] Univ So Calif, Dept Chem, Coll Letters Arts & Sci, Los Angeles, CA 90089 USA.
RP Wang, CCC (reprint author), Univ So Calif, Sch Pharm, Dept Pharmacol & Pharmaceut Sci, 1985 Zonal Ave, Los Angeles, CA 90089 USA.
EM clayw@usc.edu
OI Oakley, Berl/0000-0002-3046-8240
FU National Science Foundation - Emerging Frontiers in Research and
Innovation-MIKS [1136903]; National Institute of General Medical
Sciences [GM084077]; Department of Energy, Bioenergy Technologies
office; Department of Defense Strategic Environmental Research and
Development program (SERDP); National Aeronautics and Space
Administration
FX We thank Dr James F. Sanchez, Dr Yi-Ming Chiang, and Dr Shu-Lin Chang
for their insightful discussion. Chun-Jun Guo was supported by the
National Science Foundation - Emerging Frontiers in Research and
Innovation-MIKS (Grant 1136903). Research conducted in the lab of Clay
C. C. Wang is supported by the National Institute of General Medical
Sciences GM084077, the National Science Foundation - Emerging Frontiers
in Research and Innovation-MIKS (Grant 1136903), the Department of
Energy, Bioenergy Technologies office, the Department of Defense
Strategic Environmental Research and Development program (SERDP), and
the National Aeronautics and Space Administration Space Biology program.
NR 35
TC 7
Z9 7
U1 0
U2 9
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
EI 2041-6539
J9 CHEM SCI
JI Chem. Sci.
PY 2015
VL 6
IS 10
BP 5913
EP 5921
DI 10.1039/c5sc01058f
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CR3DY
UT WOS:000361212000068
ER
PT J
AU Matsuda, Y
Uno, Y
Kondo, M
Gilchrist, MJ
Zorn, AM
Rokhsar, DS
Schmid, M
Taira, M
AF Matsuda, Yoichi
Uno, Yoshinobu
Kondo, Mariko
Gilchrist, Michael J.
Zorn, Aaron M.
Rokhsar, Daniel S.
Schmid, Michael
Taira, Masanori
TI A New Nomenclature of Xenopus laevis Chromosomes Based on the
Phylogenetic Relationship to Silurana/Xenopus tropicalis
SO CYTOGENETIC AND GENOME RESEARCH
LA English
DT Article
DE BrdU replication banding pattern; Homoeologous chromosomes;
Nomenclature; Xenopus laevis; Xenopus tropicalis
ID AMPHIBIA; PIPIDAE
AB Xenopus laevis (XLA) is an allotetraploid species which appears to have undergone whole-genome duplication after the interspecific hybridization of 2 diploid species closely related to Silurana/Xenopus tropicalis (XTR). Previous cDNA fluorescence in situ hybridization (FISH) experiments have identified 9 sets of homoeologous chromosomes in X. laevis, in which 8 sets correspond to chromosomes 1-8 of X. tropicalis (XTR1-XTR8), and the last set corresponds to a fusion of XTR9 and XTR10. In addition, recent X. laevis genome sequencing and BAC-FISH experiments support this physiological relationship and show no gross chromosome translocation in the X. laevis karyotype. Therefore, for the benefit of both comparative cytogenetics and genome research, we here propose a new chromosome nomenclature for X. laevis based on the phylogenetic relationship and chromosome length, i.e. XLA1L, XLA1S, XLA2L, XLA2S, and so on, in which the numbering of XLA chromosomes corresponds to that in X. tropicalis and the postfixes 'L' and 'S' stand for 'long' and 'short' chromosomes in the homoeologous pairs, which can be distinguished cytologically by their relative size. The last chromosome set is named XLA9L and XLA9S, in which XLA9 corresponds to both XTR9 and XTR10, and hence, to emphasize the phylogenetic relationship to X. tropicalis, XLA9_10L and XLA9_10S are also used as synonyms. (C) 2015 S. Karger AG, Basel
C1 [Matsuda, Yoichi; Uno, Yoshinobu] Nagoya Univ, Grad Sch Bioagr Sci, Lab Anim Genet, Dept Appl Mol Biosci, Nagoya, Aichi 4648601, Japan.
[Kondo, Mariko] Univ Tokyo, Misaki Marine Biol Stn, Grad Sch Sci, Miura, Kanagawa, Japan.
[Kondo, Mariko] Univ Tokyo, Ctr Marine Biol, Miura, Kanagawa, Japan.
[Taira, Masanori] Univ Tokyo, Grad Sch Sci, Dept Biol Sci, Tokyo 1130033, Japan.
[Gilchrist, Michael J.] MRC Natl Inst Med Res, Div Syst Biol, London, England.
[Zorn, Aaron M.] Cincinnati Childrens Hosp, Div Dev Biol, Perinatal Inst, Cincinnati, OH USA.
[Zorn, Aaron M.] Univ Cincinnati, Coll Med, Dept Pediat, Cincinnati, OH USA.
[Rokhsar, Daniel S.] Dept Energy Joint Genome Inst, Walnut Creek, CA USA.
[Rokhsar, Daniel S.] Univ Calif Berkeley, Dept Mol & Cell Biol, Berkeley, CA 94720 USA.
[Schmid, Michael] Univ Wurzburg, Dept Human Genet, Wurzburg, Germany.
RP Matsuda, Y (reprint author), Nagoya Univ, Grad Sch Bioagr Sci, Lab Anim Genet, Dept Appl Mol Biosci,Chikusa Ku, Furo Cho, Nagoya, Aichi 4648601, Japan.
EM yoimatsu@agr.nagoya-u.ac.jp; m_taira@bs.s.u-tokyo.ac.jp
FU Ministry of Education, Culture, Sports, Science and Technology of Japan
[23113004]
FX We thank all members of the Xenopus Gene Nomenclature Committee for
participating in the discussions on the X. laevis chromosome
nomenclature system. We also thank all members of the US-Japan X. laevis
Genome Project Consortium for sharing the BAC-FISH data before
publication. This work was supported in part by a Grant-in-Aid for
Scientific Research on Innovative Areas (No. 23113004) from the Ministry
of Education, Culture, Sports, Science and Technology of Japan to Y.M.
NR 13
TC 8
Z9 8
U1 0
U2 2
PU KARGER
PI BASEL
PA ALLSCHWILERSTRASSE 10, CH-4009 BASEL, SWITZERLAND
SN 1424-8581
EI 1424-859X
J9 CYTOGENET GENOME RES
JI Cytogenet. Genome Res.
PY 2015
VL 145
IS 3-4
BP 187
EP 191
DI 10.1159/000381292
PG 5
WC Cell Biology; Genetics & Heredity
SC Cell Biology; Genetics & Heredity
GA CQ9JG
UT WOS:000360929900002
PM 25871511
ER
PT J
AU Xu, ZD
Lu, M
Jin, HJ
Chen, T
Bond, TC
AF Xu, Zhida
Lu, Meng
Jin, Hyunjong
Chen, Tao
Bond, Tiziana C.
TI Nanomaterials for Optical Sensing and Sensors: Plasmonics, Raman, and
Optofluidics (2015,162537,2015)
SO JOURNAL OF NANOMATERIALS
LA English
DT Editorial Material
C1 [Xu, Zhida] Univ Illinois, Urbana, IL 61801 USA.
[Lu, Meng] Iowa State Univ, Ames, IA 50011 USA.
[Jin, Hyunjong] Samsung Elect, Hwaseong, Gyeonggi, South Korea.
[Chen, Tao] Chinese Acad Sci, Shanghai Inst Tech Phys, Shanghai 200083, Peoples R China.
[Bond, Tiziana C.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Xu, ZD (reprint author), Univ Illinois, Urbana, IL 61801 USA.
EM zhidaxu1@illinois.edu
NR 12
TC 0
Z9 0
U1 4
U2 8
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-4110
EI 1687-4129
J9 J NANOMATER
JI J. Nanomater.
PY 2015
AR 162537
DI 10.1155/2015/162537
PG 3
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA CR3MW
UT WOS:000361238100001
ER
PT J
AU Kirshenbaum, KC
Menard, MC
Kim, YJ
Marschilok, AC
Takeuchi, KJ
Takeuchi, ES
AF Kirshenbaum, Kevin C.
Menard, Melissa C.
Kim, Young Jin
Marschilok, Amy C.
Takeuchi, Kenneth J.
Takeuchi, Esther S.
TI Electrochemical Reduction of Ag0.48VOPO4: A Mechanistic Study Employing
X-Ray Absorption Spectroscopy and X-Ray Powder Diffraction
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID VANADIUM PHOSPHATE-GLASSES; LITHIUM BATTERIES; CATHODE MATERIAL;
STRUCTURAL-CHARACTERIZATION; HYDROTHERMAL SYNTHESIS; CRYSTAL-STRUCTURE;
LAYER STRUCTURE; SILVER; LIFEPO4; DISCHARGE
AB The electrochemical reduction of Ag0.48VOPO4 center dot 1.9H(2)O is accompanied by vanadium and silver oxidation state changes, characterized with X-ray absorption spectroscopy (XAS), and by structural changes, characterized with X-ray powder diffraction (XRD). The XAS data suggest that the initial reduction process, involving 0 to 0.5 electron equivalents, involved primarily the reduction of vanadium cations, while most of the silver cations are reduced between 0.5 to 1.0 electron equivalents. The XRD data display significant intensity decreases of absorbances associated with the 004 and 006 planes upon electrochemical reduction, consistent with a reduction-displacement of Ag+ with insertion of Li+. Retention of intensity of the absorbance associated with the 002 plane, with only minor decrease in interlayer spacing, indicates retention of the VOPO4 sublattice structure. Uncovering the details of the discharge mechanism of bimetallic cathode materials such as Ag0.48VOPO4 should enable the design of future high current cathodes for secondary batteries displaying an enhanced current capacity based on a reduction-displacement strategy. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Kirshenbaum, Kevin C.; Takeuchi, Esther S.] Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA.
[Menard, Melissa C.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
[Menard, Melissa C.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
[Kim, Young Jin] SUNY Buffalo, Dept Chem & Biol Engn, Buffalo, NY 14260 USA.
RP Kirshenbaum, KC (reprint author), Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA.
EM amy.marschilok@stonybrook.edu; kenneth.takeuchi.1@stonybrook.edu;
esther.takeuchi@stonybrook.edu
FU Department of Energy (DOE), Office of Basic Energy Sciences (BES)
[DE-SC0008512]; U.S. Department of Energy, Office of Science, Office of
Basic Energy Sciences [DE-AC02-98CH10886]; Brookhaven National
Laboratory; Gertrude and Maurice Goldhaber Distinguished Fellowship
Program; New York State Energy Research and Development Authority
[18517]
FX The authors acknowledge the Department of Energy (DOE), Office of Basic
Energy Sciences (BES), under grant DE-SC0008512. The XAS work was done
at beamline X18B, use of the National Synchrotron Light Source,
Brookhaven National Laboratory, was supported by the U.S. Department of
Energy, Office of Science, Office of Basic Energy Sciences, under
Contract No. DE-AC02-98CH10886. K. Kirshenbaum acknowledges Postdoctoral
support from Brookhaven National Laboratory and the Gertrude and Maurice
Goldhaber Distinguished Fellowship Program. M.C. Menard acknowledges the
New York State Energy Research and Development Authority (Agreement
18517) for support of her postdoctoral fellowship.
NR 52
TC 2
Z9 2
U1 2
U2 15
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 8
BP A1537
EP A1543
DI 10.1149/2.0621508jes
PG 7
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR2WS
UT WOS:000361192200014
ER
PT J
AU Lipson, AL
Proffit, DL
Pan, BF
Fister, TT
Liao, C
Burrell, AK
Vaughey, JT
Ingrama, BJ
AF Lipson, Albert L.
Proffit, Danielle L.
Pan, Baofei
Fister, Timothy T.
Liao, Chen
Burrell, Anthony K.
Vaughey, John T.
Ingrama, Brian J.
TI Current Collector Corrosion in Ca-Ion Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID NONAQUEOUS ELECTROLYTES; ALUMINUM CORROSION; LITHIUM-SALTS; ELECTRODES;
BEHAVIOR
AB With significant improvements in electrical energy storage, researchers could change the way energy is generated and used. One emerging approach is to change the cation that shuttles charge from lithium to calcium. Calcium cations, roughly the same size as Na+, have many attributes that make them a desirable charge carrier for energy storage applications, including deposition voltage and a porous passivation layer. However, system level issues, such as corrosion, have yet to be investigated. Corrosion of the current collectors must be considered whenever you change the electrolyte and we show that this is particularly true for calcium based systems. Reversible charge/discharge behavior that is due to corrosion can be seen with stainless steel in electrolytes containing calcium salts. This reversible behavior is similar to what might be expected from materials that are intercalating Ca, making the interpretation of electrochemical data challenging. We have found that this corrosion reaction requires either carbon black and/or a transition metal oxide to catalyze the reaction, making it more difficult to detect. Unlike stainless steel, Graphite foil electrodes do not show high voltage reactions and can be used as a tool for testing Ca-ion cathode materials, although some reactions at low potentials have been observed. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Lipson, Albert L.; Proffit, Danielle L.; Pan, Baofei; Fister, Timothy T.; Liao, Chen; Burrell, Anthony K.; Vaughey, John T.; Ingrama, Brian J.] Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA.
[Lipson, Albert L.; Proffit, Danielle L.; Pan, Baofei; Fister, Timothy T.; Liao, Chen; Burrell, Anthony K.; Vaughey, John T.; Ingrama, Brian J.] Argonne Natl Lab, Joint Ctr Energy Storage Res, Lemont, IL 60439 USA.
RP Lipson, AL (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, Lemont, IL 60439 USA.
EM ingram@anl.gov
OI Liao, Chen/0000-0001-5168-6493; Vaughey, John/0000-0002-2556-6129
FU Joint Center for Energy Storage Research, an Energy Innovation Hub -
U.S. Department of Energy, Office of Science, Basic Energy Sciences;
U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences [DE-AC02-06CH11357]; US Department of Energy - Basic Energy
Sciences; Canadian Light Source; University of Washington; Advanced
Photon Source; U.S. DOE [DE-AC02-06CH11357]
FX This work was supported as part of the Joint Center for Energy Storage
Research, an Energy Innovation Hub funded by the U.S. Department of
Energy, Office of Science, Basic Energy Sciences. We would also like to
acknowledge the use of the Center for Nanoscale Materials, supported by
the U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences, under Contract No. DE-AC02-06CH11357. Sector 20 facilities at
the Advanced Photon Source, and research at these facilities, are
supported by the US Department of Energy - Basic Energy Sciences, the
Canadian Light Source and its funding partners, the University of
Washington, and the Advanced Photon Source. Use of the Advanced Photon
Source, an Office of Science User Facility operated for the U.S.
Department of Energy (DOE) Office of Science by Argonne National
Laboratory, was supported by the U.S. DOE under Contract No.
DE-AC02-06CH11357.
NR 22
TC 8
Z9 8
U1 10
U2 44
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 8
BP A1574
EP A1578
DI 10.1149/2.0811508jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR2WS
UT WOS:000361192200019
ER
PT J
AU Nemani, VP
Harris, SJ
Smith, KC
AF Nemani, V. Pavan
Harris, Stephen J.
Smith, Kyle C.
TI Design of Bi-Tortuous, Anisotropic Graphite Anodes for Fast
Ion-Transport in Li-Ion Batteries
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID ALGEBRAIC MULTIGRID METHOD; ELECTRODE; INHOMOGENEITIES; PERFORMANCE;
EQUATIONS; CATHODES; ORDER; MODEL; CELL
AB Thick Li-ion battery electrodes with high ion transport rates could enable batteries that cost less and that have higher gravimetric and volumetric energy density, because they require fewer inactive cell-components. Finding ways to increase ion transport rates in thick electrodes would be especially valuable for electrodes made with graphite platelets, which have been shown to have tortuosities in the thru-plane direction about 3 times higher than in the in-plane direction. Here, we predict that bi-tortuous electrode structures (containing electrolyte-filled macro-pores embedded in micro-porous graphite) can enhance ion transport and can achieve double the discharge capacity compared to an unstructured electrode at the same average porosity. We introduce a new two-dimensional version of porous-electrode theory with anisotropic ion transport to investigate these effects and to interpret the mechanisms by which performance enhancements arise. From this analysis we determine criteria for the design of bi-tortuous graphite anodes, including the particular volume fraction of macro-pores that maximizes discharge capacity (approximately 20 vol.%) and a threshold spacing interval (half the electrode's thickness) below which only marginal enhancement in discharge capacity is obtained. We also report the sensitivity of performance with respect to cycling rate, electrode thickness, and average porosity/electroactive-material loading. (C) The Author(s) 2015. Published by ECS.
C1 [Nemani, V. Pavan; Smith, Kyle C.] Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61802 USA.
[Harris, Stephen J.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Smith, Kyle C.] Univ Illinois, Computat Sci & Engn, Urbana, IL 61802 USA.
RP Nemani, VP (reprint author), Univ Illinois, Dept Mech Sci & Engn, Urbana, IL 61802 USA.
EM kcsmith@illinois.edu
FU Department of Mechanical Science and Engineering at University of
Illinois at Urbana-Champaign; U.S. Department of Energy under Batteries
for Advanced Transportation Technologies (BATT) Program
[DE-AC02-05CH11231]
FX VPN and KCS thank the Department of Mechanical Science and Engineering
at the University of Illinois at Urbana-Champaign for financial support.
SJH 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, under the Batteries for
Advanced Transportation Technologies (BATT) Program. KCS designed the
present computational study and VPN simulated electrochemistry in the
bi-tortuous structures presented here. KCS developed the two-dimensional
porous-electrode theory and implementation in MATLAB. VPN and KCS wrote
the first draft and edited the manuscript. SJH conceived of using
macro-pores to enhance ion transport in anisotropic graphite anodes and
edited the manuscript.
NR 30
TC 8
Z9 8
U1 6
U2 15
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 8
BP A1415
EP A1423
DI 10.1149/2.0151508jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR2WS
UT WOS:000361192200001
ER
PT J
AU Alia, SM
Yan, YS
AF Alia, Shaun M.
Yan, Yushan
TI Palladium Coated Copper Nanowires as a Hydrogen Oxidation
Electrocatalyst in Base
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID OXYGEN REDUCTION; FUEL-CELLS; ALKALINE-SOLUTIONS; ELECTRONIC-STRUCTURE;
EXCHANGE MEMBRANE; PLATINUM; PD; SURFACES; ALLOYS; ELECTROLYTES
AB Palladium (Pd) nanotubes are synthesized by the spontaneous galvanic displacement of copper (Cu) nanowires, forming extended surface nanostructures highly active for the hydrogen oxidation reaction (HOR) in base. The synthesized catalysts produce specific activities in rotating disk electrode half-cells 20 times greater than Pd nanoparticles and about 80% higher than polycrystalline Pd. Although the surface area of the Pd nanotubes was low compared to conventional catalysts, partial galvanic displacement thrifted the noble metal layer and increased the Pd surface area. The use of Pd coated Cu nanowires resulted in a HOR mass exchange current density 7 times greater than the Pd nanoparticles. The activity of the Pd coated Cu nanowires further nears Pt/C, producing 95% of the mass activity. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Alia, Shaun M.; Yan, Yushan] Univ Delaware, Dept Chem & Biomol Engn, Newark, DE 19716 USA.
[Alia, Shaun M.] Natl Renewable Energy Lab, Chem & Mat Sci Ctr, Golden, CO 80401 USA.
RP Alia, SM (reprint author), Univ Delaware, Dept Chem & Biomol Engn, Newark, DE 19716 USA.
EM yanys@udel.edu
FU US Department of Energy, ARPA-E program [DE-AR0000009]
FX Financial support is provided by the US Department of Energy, ARPA-E
program under award number DE-AR0000009.
NR 34
TC 2
Z9 2
U1 8
U2 27
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 8
BP F849
EP F853
DI 10.1149/2.0211508jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR2WS
UT WOS:000361192200072
ER
PT J
AU Chlistunoff, J
Pivovar, B
AF Chlistunoff, Jerzy
Pivovar, Bryan
TI Effects of Ionomer Morphology on Oxygen Reduction on Pt
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID PROTON-EXCHANGE MEMBRANES; AQUEOUS H2SO4 SOLUTION; MICROELECTRODE NAFION
INTERFACE; CORE-SHELL ELECTROCATALYSTS; POLYKETONE NANOBALL CORE; CARBON
NITRIDE SHELL; PEM FUEL-CELLS; TEMPERATURE-DEPENDENCE; POLYMER
ELECTROLYTE; SCHROEDERS-PARADOX
AB The oxygen reduction reaction (ORR) at the interface between platinum and Nafion 1100 equivalent weight was studied as a function of temperature (20-80 degrees C), humidity (10-100%), scan rate, the manner in which Nafion film was deposited, and the state of the Pt surface using ultramicroelectrodes employing cyclic voltammetry and chronoamperometry. ORR on smooth electrodes was strongly inhibited under specific conditions dependent on temperature, humidity, and scan rate. From the data presented, we postulate that dynamic changes in the molecular structure of the ionomer at the platinum interface result in differences in ORR voltammetry for films prepared and equilibrated under different conditions. The lack of similar changes for rough, platinized electrodes has been attributed to differences in initial ionomer structure and a higher energy barrier for ionomer restructuring. These model system studies yield insight into the ionomer-catalyst interface of particular interest for polymer electrolyte fuel cells. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Chlistunoff, Jerzy] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
[Pivovar, Bryan] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Chlistunoff, J (reprint author), Los Alamos Natl Lab, POB 1663, Los Alamos, NM 87545 USA.
EM jerzy@lanl.gov
FU U.S. Department of Energy, Office of Energy Efficiency Renewable Energy
[DE-AC52-06NA25396, DE-AC36-08GO28308]
FX Financial support is provided by the U.S. Department of Energy, Office
of Energy Efficiency Renewable Energy, through contract no.
DE-AC52-06NA25396 to the Los Alamos National Laboratory and through
contract no. DE-AC36-08GO28308 to the National Renewable Energy.
NR 75
TC 2
Z9 2
U1 4
U2 27
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 8
BP F890
EP F900
DI 10.1149/2.0661508jes
PG 11
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR2WS
UT WOS:000361192200076
ER
PT J
AU Wood, KN
Dameron, AA
Joghee, P
Bender, G
O'Hayre, R
Pylypenko, S
AF Wood, Kevin N.
Dameron, Arrelaine A.
Joghee, Prabhuram
Bender, Guido
O'Hayre, Ryan
Pylypenko, Svitlana
TI Nitrogen Post Modification of PtRu/Carbon Catalysts for Improved
Methanol Oxidation Reaction Performance in Alkaline Media
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID MODIFIED CARBON SUPPORTS; FUEL-CELL; ANODE CATALYST; DOPED CARBON;
DURABILITY; NANOPARTICLES; ELECTRODES; ACID
AB This work compares the methanol oxidation performance and stability of a commercial PtRu/Carbon catalyst post modified with nitrogen against an unmodified counterpart in alkaline media. Commercially available Hi-Spec JM10000 (PtRu) was modified with nitrogen via ion implantation in order to modify those areas not shielded by the pre-existing catalyst. The effects of this process on the structure and chemical composition of the catalyst and carbon support were explored using X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM), while the electrochemical performance and stability of the catalyst were then investigated using rotating disk electrode experiments. Compared to the unmodified catalyst, the N-modified sample had a higher initial electrochemical surface area, likely resulting from the ablation and redeposition of PtRu during the implantation process. Accelerated degradation test (ADT) results showed that nitrogen modification reduced surface area loss, helped to retain ruthenium, and improved methanol oxidation performance by nearly double. The benefits of nitrogen doping to improve state-of-the-art electrocatalysts combined with advantages of alkaline media improve the viability of widespread commercialization of direct methanol fuel cells. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Wood, Kevin N.; Joghee, Prabhuram; O'Hayre, Ryan] Colorado Sch Mines, Dept Met & Mat Engn, Golden, CO 80401 USA.
[Dameron, Arrelaine A.; Bender, Guido] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Pylypenko, Svitlana] Colorado Sch Mines, Dept Chem & Geochem, Golden, CO 80401 USA.
RP Wood, KN (reprint author), Univ Michigan, Dept Mech Engn, Ann Arbor, MI 48109 USA.
EM spylypen@mines.edu
FU Army Research office at the Colorado School of Mines [W911NF-09-1-0528];
U.S. Department of Energy EERE, Fuel Cell Technology Office [DE-AC36-
08-GO28308]; National Renewable Energy Laboratory
FX The work was supported by the Army Research office (under grant No.
W911NF-09-1-0528 at the Colorado School of Mines) and the U.S.
Department of Energy EERE, Fuel Cell Technology Office (under Contract
No. DE-AC36- 08-GO28308 with the National Renewable Energy Laboratory).
The authors also acknowledge the Electron Microscopy Laboratory at CSM
and surface analysis facilities at NREL.
NR 29
TC 0
Z9 0
U1 1
U2 5
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 8
BP F913
EP F918
DI 10.1149/2.0011509jes
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CR2WS
UT WOS:000361192200079
ER
PT J
AU Ward, L
Page, M
Jurevis, J
Nelson, A
Rivera, M
Hernandez, M
Chappell, M
Dusenbury, J
AF Ward, Laura
Page, Martin
Jurevis, John
Nelson, Andrew
Rivera, Melixa
Hernandez, Margaret
Chappell, Mark
Dusenbury, James
TI Assessment of biologically active GAC and complementary technologies for
gray water treatment
SO JOURNAL OF WATER REUSE AND DESALINATION
LA English
DT Article
DE biofiltration; gray water; water reclamation; water reuse
ID GREY WATER; MEMBRANE FILTRATION; GREYWATER TREATMENT; MICROBIAL QUALITY;
REUSE; PRETREATMENT; GRAYWATER
AB The reuse of gray water for applications ranging from irrigation to showering is a viable means to reduce net water demand when water supplies are stressed. The objective of this study was to investigate the treatment of gray water using biologically active granular-activated carbon (GAC) and complementary technologies. Technologies were challenged individually or in combination using a synthetic gray water formulation based on NSF/ANSI Standard 350. Specific technologies included: GAC; biologically active GAC (BAC); a newly developed intermittently operated BAC (IOBAC) process; ion exchange (IX); coagulation with a cationic polymer; microfiltration; ultrafiltration (UF); and multibarrier combinations thereof. For control of organic contaminants such as surfactants, BAC and IOBAC performed well over test periods as long as 6 months. Combinations of IOBAC treatment with coagulation pretreatment and UF post-treatment resulted in sustained chemical oxidant demand and turbidity value reductions in excess of 90 and 99.5%, respectively. Such an approach would be useful for gray water treatment for low tier applications like irrigation or toilet flushing, or as a pretreatment system upstream of reverse osmosis (RO) membranes and/or advanced oxidation processes for high tier reuse applications such as showering.
C1 [Ward, Laura; Page, Martin; Jurevis, John; Nelson, Andrew; Rivera, Melixa; Hernandez, Margaret] US Army Engineer Res & Dev Ctr, Construct Engn Res Lab, Champaign, IL 61826 USA.
[Chappell, Mark] US Army Engineer Res & Dev Ctr, Environm Lab, Vicksburg, MS 39180 USA.
[Ward, Laura] Army Coll Qualified Leaders Program, Adelphi, MD USA.
[Hernandez, Margaret] Univ Puerto Rico Mayaguez, Mayaguez, PR USA.
[Dusenbury, James] US Army Tank Automot Res Dev & Engn Ctr, Warren, MI 48092 USA.
[Jurevis, John] Oak Ridge Inst Sci & Educ, Oak Ridge, TN USA.
RP Page, M (reprint author), US Army Engineer Res & Dev Ctr, Construct Engn Res Lab, POB 9005, Champaign, IL 61826 USA.
EM martin.a.page@usace.army.mil
NR 36
TC 2
Z9 2
U1 3
U2 22
PU IWA PUBLISHING
PI LONDON
PA ALLIANCE HOUSE, 12 CAXTON ST, LONDON SW1H0QS, ENGLAND
SN 2220-1319
J9 J WATER REUSE DESAL
JI J. Water Reuse Desalin.
PY 2015
VL 5
IS 3
BP 239
EP 249
DI 10.2166/wrd.2015.088
PG 11
WC Engineering, Environmental; Water Resources
SC Engineering; Water Resources
GA CR0CK
UT WOS:000360985600001
ER
PT B
AU Kim, T
Singh, D
Singh, M
AF Kim, Taeil
Singh, Dileep
Singh, Mrityunjay
BE Singh, D
Salem, J
TI ENHANCEMENT OF OXIDATION RESISTANCE OF GRAPHITE FOAMS BY SIC COATING FOR
CONCENTRATED SOLAR POWER APPLICATIONS
SO MECHANICAL PROPERTIES AND PERFORMANCE OF ENGINEERING CERAMICS AND
COMPOSITES IX
LA English
DT Proceedings Paper
CT 38th International Conference on Advanced Ceramics and Composites
(ICACC)
CY JAN 26-31, 2014
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div, Amer Ceram Soc, Nucl & Environm Technol Div
ID CARBON-CARBON COMPOSITES; PROTECTION; IMPROVEMENT; SILICON
AB Graphite foam has been considered to improve thermal performance of latent heat thermal energy storage system for concentrated solar power (CSP) plant. However, poor oxidation resistance of graphite-based materials at high temperature limits the use of graphite foam for these elevated temperature applications. Method to enhance oxidation resistance of graphite foams was investigated in this study. Chemical vapor reaction (CVR) approach was utilized for the coating of foams. Afterwards, the samples were analyzed using SEM/EDS. Furthermore, Xray diffraction was performed to verify the phases present in all of the coated samples. Oxidation resistance of uncoated graphite foam and SiC coated graphite foam were investigated by measuring weight changes with increasing exposure time at various elevated temperatures. Oxidation experiments were conducted under two conditions: flowing and static argon atmosphere in a furnace. After the experiments, weight loss rates (%/hour) were calculated. It was shown that SiC coating can significantly improve the oxidation resistance of the graphite foam under static argon atmosphere with both high vacuum and low vacuum conditions.
C1 [Kim, Taeil] Argonne Natl Lab, Energy Syst Div, Argonne, IL 60439 USA.
[Singh, Dileep] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
[Singh, Mrityunjay] Ohio Aerosp Inst, Cleveland, OH 44142 USA.
RP Kim, T (reprint author), Argonne Natl Lab, Energy Syst Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
NR 15
TC 0
Z9 0
U1 1
U2 2
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
BN 978-1-119-03119-2; 978-1-119-03118-5
PY 2015
BP 163
EP 175
PG 13
WC Materials Science, Ceramics; Materials Science, Composites
SC Materials Science
GA BD4SI
UT WOS:000361040200016
ER
PT J
AU Lin, P
Liu, JM
Shilling, JE
Kathmann, SM
Laskin, J
Laskin, A
AF Lin, Peng
Liu, Jiumeng
Shilling, John E.
Kathmann, Shawn M.
Laskin, Julia
Laskin, Alexander
TI Molecular characterization of brown carbon (BrC) chromophores in
secondary organic aerosol generated from photo-oxidation of toluene
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID IONIZATION-MASS-SPECTROMETRY; LIGHT-ABSORPTION; OPTICAL-PROPERTIES;
CHEMICAL-CHARACTERIZATION; M-XYLENE; AROMATIC-HYDROCARBONS; CONSECUTIVE
REACTIONS; INORGANIC AEROSOLS; REFRACTIVE-INDEXES; AMMONIUM-SULFATE
AB Atmospheric brown carbon (BrC) is a significant contributor to light absorption and climate forcing. However, little is known about a fundamental relationship between the chemical composition of BrC and its optical properties. In this work, light-absorbing secondary organic aerosol (SOA) was generated in the PNNL chamber from toluene photo-oxidation in the presence of NOx (Tol-SOA). Molecular structures of BrC components were examined using nanospray desorption electrospray ionization (nano-DESI) and liquid chromatography (LC) combined with UV/Vis spectroscopy and electrospray ionization (ESI) high-resolution mass spectrometry (HRMS). The chemical composition of BrC chromophores and the light absorption properties of toluene SOA (Tol-SOA) depend strongly on the initial NOx concentration. Specifically, Tol-SOA generated under high-NOx conditions (defined here as initial NOx/toluene of 5/1) appears yellow and mass absorption coefficient of the bulk sample (MAC(bulk)@365 nm = 0.78 m(2) g(-1)) is nearly 80 fold higher than that measured for the Tol-SOA sample generated under low-NOx conditions (NOx/toluene < 1/300). Fifteen compounds, most of which are nitrophenols, are identified as major BrC chromophores responsible for the enhanced light absorption of Tol-SOA material produced in the presence of NOx. The integrated absorbance of these fifteen chromophores accounts for 40-60% of the total light absorbance by Tol-SOA at wavelengths between 300 nm and 500 nm. The combination of tandem LC-UV/Vis-ESI/HRMS measurements provides an analytical platform for predictive understanding of light absorption properties by BrC and their relationship to the structure of individual chromophores. General trends in the UV/Vis absorption by plausible isomers of the BrC chromophores were evaluated using theoretical chemistry calculations. The molecular-level understanding of BrC chemistry is helpful for better understanding the evolution and behavior of light absorbing aerosols in the atmosphere.
C1 [Lin, Peng; Laskin, Alexander] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
[Liu, Jiumeng; Shilling, John E.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
[Kathmann, Shawn M.; Laskin, Julia] Pacific NW Natl Lab, Div Phys Sci, Richland, WA 99352 USA.
RP Laskin, A (reprint author), Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
EM alexander.laskin@pnnl.gov
RI Liu, Jiumeng/K-2024-2012; Shilling, John/L-6998-2015; Lin,
Peng/G-4867-2016; Laskin, Alexander/I-2574-2012; Laskin,
Julia/H-9974-2012
OI Liu, Jiumeng/0000-0001-7238-593X; Shilling, John/0000-0002-3728-0195;
Lin, Peng/0000-0002-3567-7017; Laskin, Alexander/0000-0002-7836-8417;
Laskin, Julia/0000-0002-4533-9644
FU Laboratory Directed Research and Development funds of Pacific Northwest
National Laboratory (PNNL); DOE's Office of Biological and Environmental
Research; U.S. Department of Energy by Battelle Memorial Institute
[DE-AC06-76RLO 1830]
FX Authors acknowledge support by the Laboratory Directed Research and
Development funds of Pacific Northwest National Laboratory (PNNL). We
thank Dr. Marat Valiev for fruitful discussions of the calculated
results. The HPLC-UV/Vis-ESI/HRMS experiments were 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 91
TC 17
Z9 17
U1 10
U2 60
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 2015
VL 17
IS 36
BP 23312
EP 23325
DI 10.1039/c5cp02563j
PG 14
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR2FR
UT WOS:000361142200004
PM 26173064
ER
PT J
AU Ashraf, A
Dissanayake, DMNM
Eisaman, MD
AF Ashraf, A.
Dissanayake, D. M. N. M.
Eisaman, M. D.
TI The effect of confinement on the crystalline microstructure of polymer :
fullerene bulk heterojunctions
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID THIN-FILM TRANSISTORS; POLYMER/FULLERENE BLEND FILMS; FIELD-EFFECT
MOBILITY; SOLAR-CELLS; CHARGE-TRANSPORT; MOLECULAR-WEIGHT;
SELF-ORGANIZATION; PHASE-SEPARATION; MORPHOLOGY; POLY(3-HEXYLTHIOPHENE)
AB We investigate the effect of confinement on the crystalline microstructure of the polymer component of polymer : fullerene bulk heterojunction thin films using grazing incidence wide angle X-ray scattering. We find that the polymer crystallite size decreases and the alignment of the molecules along the surface normal increases, as the thin-film thickness is reduced from 920 nm to <20 nm and approaches the thin-film confinement regime. Furthermore, we find that the polymer crystallite size near the surface (air interface) is lower than the crystallite size in the bulk or the bottom (substrate interface) of bulk heterojunction films thicker than the confinement regime. Variation in polymer crystallite size can cause changes in charge carrier mobility and recombination rates, which in turn affect the performance of bulk heterojunction thin film devices such as photovoltaics and photodetectors.
C1 [Ashraf, A.; Dissanayake, D. M. N. M.; Eisaman, M. D.] Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA.
[Ashraf, A.; Eisaman, M. D.] SUNY Stony Brook, Dept Phys & Astron, Stony Brook, NY 11794 USA.
[Eisaman, M. D.] SUNY Stony Brook, Dept Elect & Comp Engn, Stony Brook, NY 11794 USA.
RP Eisaman, MD (reprint author), Brookhaven Natl Lab, Sustainable Energy Technol Dept, Upton, NY 11973 USA.
EM meisaman@bnl.gov
FU U.S. Department of Energy, Office of Basic Energy Sciences
[DE-AC02-98CH10886]; U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences [DE-AC02-98CH10886]; U.S. Department of
Energy, Sustainable Energy Technologies Department [DE-AC02-98CH10886]
FX Research was carried out in part at the Center for Functional
Nanomaterials, Brookhaven National Laboratory, which is supported by the
U.S. Department of Energy, Office of Basic Energy Sciences, under
Contract No. DE-AC02-98CH10886. Use of the National Synchrotron Light
Source, Brookhaven National Laboratory, was supported by the U.S.
Department of Energy, Office of Science, Office of Basic Energy
Sciences, under Contract No. DE-AC02-98CH10886. This work was also
partially supported by the U.S. Department of Energy, Sustainable Energy
Technologies Department under contract DE-AC02-98CH10886. We thank Kevin
Yager and Ben Ocko for useful discussions.
NR 34
TC 2
Z9 2
U1 2
U2 4
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1463-9076
EI 1463-9084
J9 PHYS CHEM CHEM PHYS
JI Phys. Chem. Chem. Phys.
PY 2015
VL 17
IS 36
BP 23326
EP 23331
DI 10.1039/c5cp03399c
PG 6
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR2FR
UT WOS:000361142200005
PM 26156795
ER
PT J
AU Newberg, JT
Bluhm, H
AF Newberg, John T.
Bluhm, Hendrik
TI Adsorption of 2-propanol on ice probed by ambient pressure X-ray
photoelectron spectroscopy
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID NITRIC-ACID; ACETIC-ACID; SURFACES; METHANOL; ALCOHOLS; ETHANOL;
ACETONE; NEXAFS; XPS; FORMALDEHYDE
AB The interaction of 2-propanol with ice was examined via ambient pressure X-ray photoelectron spectroscopy (APXPS), a surface sensitive technique that probes the adsorbed 2-propanol directly with submonolayer resolution. Isothermal uptake experiments were performed on vapor deposited ice at 227 K in the presence of the equilibrium water vapor pressure of 0.05 Torr and 2-propanol partial pressures ranging from 5 x 10(-5) to 2 x 10(-3) Torr. The C 1s APXPS spectra of adsorbed 2-propanol showed two characteristic peaks associated with the C-OH alcohol group and C-Me methyl groups in a 1 : 2 ratio, respectively. Coverage increased with 2-propanol partial pressure and followed first order Langmuir kinetics with a Langmuir constant of K = 6.3 x 10(3) Torr(-1). The 1 : 2 ratio of C-OH: C-Me remained constant with increasing coverage, indicating there is no chemical reaction upon adsorption. The observed Langmuir kinetics using APXPS is consistent with previous observations of other small chain alcohols via indirect adsorption methods using, e.g., Knudsen cell and coated wall flow tube reactors.
C1 [Newberg, John T.] Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA.
[Bluhm, Hendrik] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
RP Newberg, JT (reprint author), Univ Delaware, Dept Chem & Biochem, Newark, DE 19716 USA.
EM jnewberg@udel.edu; hbluhm@lbl.gov
FU Office of Science, Biological and Environmental Research, Environmental
Remediation Sciences Division (ERSD), U.S. Department of Energy
[DE-AC02-05CH11231]; Office of Science, Office of Basic Energy Sciences,
Division of Chemical Sciences, Geosciences of the U.S. Department of
Energy at the Lawrence Berkeley National Laboratory [DE-AC02-05CH11231];
NSF [ANT-1019347]
FX This work was supported by the Office of Science, Biological and
Environmental Research, Environmental Remediation Sciences Division
(ERSD), U.S. Department of Energy under Contract No. DE-AC02-05CH11231.
The ALS and the ALS-MES beamline 11.0.2 are supported by the Director,
Office of Science, Office of Basic Energy Sciences, Division of Chemical
Sciences, Geosciences of the U.S. Department of Energy at the Lawrence
Berkeley National Laboratory under Contract No. DE-AC02-05CH11231.
J.T.N. acknowledges support from NSF ANT-1019347.
NR 30
TC 2
Z9 2
U1 7
U2 16
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 2015
VL 17
IS 36
BP 23554
EP 23558
DI 10.1039/c5cp03821a
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CR2FR
UT WOS:000361142200029
PM 26299301
ER
PT J
AU Willert, J
Chen, XJ
Kelley, CT
AF Willert, Jeffrey
Chen, Xiaojun
Kelley, C. T.
TI NEWTON'S METHOD FOR MONTE CARLO-BASED RESIDUALS
SO SIAM JOURNAL ON NUMERICAL ANALYSIS
LA English
DT Article
DE Newton's method; Monte Carlo simulation; JFNK methods; neutron transport
ID KRYLOV SUBSPACE METHODS; MESH-INDEPENDENCE PRINCIPLE; CONVERGENCE
THEORY; INEXACT FUNCTION; LINEAR-SYSTEMS; ALGORITHMS
AB We analyze the behavior of inexact Newton methods for problems where the nonlinear residual, Jacobian, and Jacobian-vector products are the outputs of Monte Carlo simulations. We propose algorithms which account for the randomness in the iteration, develop theory for the behavior of these algorithms, and illustrate the results with an example from neutronics.
C1 [Willert, Jeffrey] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Chen, Xiaojun] Hong Kong Polytech Univ, Dept Appl Math, Kowloon, Hong Kong, Peoples R China.
[Kelley, C. T.] N Carolina State Univ, Dept Math, Raleigh, NC 27695 USA.
RP Willert, J (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
EM jaw@lanl.gov; maxjchen@polyu.edu.hk; Tim_Kelley@ncsu.edu
RI chen, xiaojun/K-2533-2012;
OI chen, xiaojun/0000-0001-8053-0121; Kelley, Carl/0000-0003-2791-0648;
chen, xiaojun/0000-0002-6627-2637
FU Consortium for Advanced Simulation of Light Water Reactors; Energy
Innovation Hub for Modeling and Simulation of Nuclear Reactors under
U.S. Department of Energy [DE-AC05-00OR22725]; National Science
Foundation [DMS-1406349, CDI-0941253]; Los Alamos National Laboratory
[172092-1]; Army Research Office grant [W911NF-11-1-0367]; Hong Kong
Research Grant Council [PolyU5002/13p]
FX This work has been partially supported by the Consortium for Advanced
Simulation of Light Water Reactors (www.casl.gov), an Energy Innovation
Hub (http://www.energy.gov/hubs) for Modeling and Simulation of Nuclear
Reactors under U.S. Department of Energy contract DE-AC05-00OR22725,
National Science Foundation grants DMS-1406349 and CDI-0941253, Los
Alamos National Laboratory contract 172092-1, and Army Research Office
grant W911NF-11-1-0367, and by Hong Kong Research Grant Council
PolyU5002/13p.
NR 26
TC 1
Z9 1
U1 0
U2 3
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 0036-1429
EI 1095-7170
J9 SIAM J NUMER ANAL
JI SIAM J. Numer. Anal.
PY 2015
VL 53
IS 4
BP 1738
EP 1757
DI 10.1137/130905691
PG 20
WC Mathematics, Applied
SC Mathematics
GA CQ6CN
UT WOS:000360692100005
ER
PT J
AU Ulbrich, M
Wen, ZW
Yang, C
Klockner, D
Lu, ZS
AF Ulbrich, Michael
Wen, Zaiwen
Yang, Chao
Klockner, Dennis
Lu, Zhaosong
TI A PROXIMAL GRADIENT METHOD FOR ENSEMBLE DENSITY FUNCTIONAL THEORY
SO SIAM JOURNAL ON SCIENTIFIC COMPUTING
LA English
DT Article
DE ensemble density functional theory; Kohn-Sham total energy minimization;
orthogonality/spherical constraints; proximal gradient method
ID ELECTRONIC-STRUCTURE CALCULATIONS; INITIO MOLECULAR-DYNAMICS;
TOTAL-ENERGY CALCULATIONS; TRUST-REGION METHODS; KOHN-SHAM EQUATIONS;
MATRIX SEARCH; HARTREE-FOCK; OPTIMIZATION; MINIMIZATION; ALGORITHM
AB The ensemble density functional theory (E-DFT) is valuable for simulations of metallic systems due to the absence of a gap in the spectrum of the Hamiltonian matrices. Although the widely used self-consistent field (SCF) iteration method can be extended to solve the minimization of the total energy functional with respect to orthogonality constraints, there is no theoretical guarantee on the convergence of these algorithms. In this paper, we consider an equivalent model with a single variable and a single spherical constraint by eliminating the dependence on the fractional occupancies. A proximal gradient method is developed by keeping the entropy term but linearizing all other terms in the total energy functional. Convergence to the stationary point is established. Numerical results using the MATLAB toolbox KSSOLV can outperform SCF consistently on many metallic systems.
C1 [Ulbrich, Michael; Klockner, Dennis] Tech Univ Munich, Dept Math, Chair Math Optimizat, D-85747 Garching, Germany.
[Wen, Zaiwen] Peking Univ, Beijing Int Ctr Math Res, Beijing 100871, Peoples R China.
[Yang, Chao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
[Lu, Zhaosong] Simon Fraser Univ, Dept Math, Burnaby, BC V5A 1S6, Canada.
RP Ulbrich, M (reprint author), Tech Univ Munich, Dept Math, Chair Math Optimizat, D-85747 Garching, Germany.
EM mulbrich@ma.tum.de; cyang@lbl.gov; kloeckne@ma.tum.de; zhaosong@sfu.ca
FU NSFC [11322109, 91330202]; Scientific Discovery through Advanced
Computing (SciDAC) program - U.S. Department of Energy, Office of
Science, Advanced Scientific Computing Research (and Basic Energy
Sciences) [DE-SC0008666]; NSERC
FX This author's research was supported in part by NSFC grants 11322109 and
91330202.; This author's research was supported by 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) under award DE-SC0008666.; This
author's research was supported in part by an NSERC Discovery grant.
NR 50
TC 1
Z9 1
U1 1
U2 7
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 1064-8275
EI 1095-7197
J9 SIAM J SCI COMPUT
JI SIAM J. Sci. Comput.
PY 2015
VL 37
IS 4
BP A1975
EP A2002
DI 10.1137/14098973X
PG 28
WC Mathematics, Applied
SC Mathematics
GA CQ6EU
UT WOS:000360698000016
ER
PT S
AU Selj, JK
Young, D
Grover, S
AF Selj, Josefine K.
Young, David
Grover, Sachit
BE Hahn, G
TI Optimization of the antireflection coating of thin epitaxial crystalline
silicon solar cells
SO 5TH INTERNATIONAL CONFERENCE ON SILICON PHOTOVOLTAICS, SILICONPV 2015
SE Energy Procedia
LA English
DT Proceedings Paper
CT 5th International Conference on Crystalline Silicon Photovoltaics
(SiliconPV)
CY MAR 23-25, 2015
CL Univ Konstanz, Konstanz, GERMANY
HO Univ Konstanz
DE antireflection coating; epitaxial silicon solar cell
AB In this work we use an effective weighting function to include the internal quantum efficiency (IQE) and the effective thickness, T-e, of the active cell layer in the optical modeling of the antireflection coating (ARC) of very thin crystalline silicon solar cells. The spectrum transmitted through the ARC is hence optimized for efficient use in the given cell structure and the solar cell performance can be improved. For a 2-mu m thick crystalline silicon heterojunction solar cell the optimal thickness of the Indium Tin Oxide (ITO) ARC is reduced by similar to 8 nm when IQE data and effective thickness are taken into account compared to the standard ARC optimization, using the AM1.5 spectrum only. The reduced ARC thickness will shift the reflectance minima towards shorter wavelengths and hence better match the absorption of very thin cells, where the short wavelength range of the spectrum is relatively more important than the long, weakly absorbed wavelengths. For this cell, we find that the optimal thickness of the ITO starts at 63 nm for very thin (1 pm) active Si layer and then increase with increasing Te until it saturates at 71 nm for T-e > 30 mu m. (C) 2015 The Authors. Published by Elsevier Ltd. This is an open access article, under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).
C1 [Selj, Josefine K.] Inst Energy Technol, N-2007 Kjeller, Norway.
[Young, David; Grover, Sachit] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Selj, JK (reprint author), Inst Energy Technol, Inst Veien 18,Pb 40, N-2007 Kjeller, Norway.
EM josefine.selj@ife.no
NR 10
TC 1
Z9 1
U1 0
U2 4
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1876-6102
J9 ENRGY PROCED
PY 2015
VL 77
BP 248
EP 252
DI 10.1016/j.egypro.2015.07.035
PG 5
WC Energy & Fuels
SC Energy & Fuels
GA BD4EZ
UT WOS:000360575600034
ER
PT S
AU Essig, S
Ward, S
Steiner, MA
Friedman, DJ
Geisz, JF
Stradins, P
Young, DL
AF Essig, Stephanie
Ward, Scott
Steiner, Myles A.
Friedman, Daniel J.
Geisz, John F.
Stradins, Paul
Young, David L.
BE Hahn, G
TI Progress towards a 30% efficient GaInP/Si tandem solar cell
SO 5TH INTERNATIONAL CONFERENCE ON SILICON PHOTOVOLTAICS, SILICONPV 2015
SE Energy Procedia
LA English
DT Proceedings Paper
CT 5th International Conference on Crystalline Silicon Photovoltaics
(SiliconPV)
CY MAR 23-25, 2015
CL Univ Konstanz, Konstanz, GERMANY
HO Univ Konstanz
DE III-V on Si; tandem solar cells
ID SILICON; GROWTH
AB The performance of dual-junction solar cells with a Si bottom cell has been investigated both theoretically and experimentally. Simulations show that adding a top junction with an energy bandgap of 1.6 -1.9 eV to a standard silicon solar cell enables efficiencies over 38%. Currently, top junctions of GaInP (1.8 eV) are the most promising as they can achieve 1-sun efficiencies of 20.8% [1]. We fabricated mechanically stacked, four terminal GaInP/Si tandem solar cells using a transparent adhesive between the subcells. These tandem devices achieved an efficiency of 27% under AM1.5g spectral conditions. Higher efficiencies can be achieved by using an improved Si-bottom cell and by optimizing the dual-junction device for long-wavelength light and luminescent coupling between the two junctions. (C) 2015 The Authors. Published by Elsevier Ltd.
C1 [Essig, Stephanie; Ward, Scott; Steiner, Myles A.; Friedman, Daniel J.; Geisz, John F.; Stradins, Paul; Young, David L.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
RP Essig, S (reprint author), Natl Renewable Energy Lab, 15013 Denver West Pkwy, Golden, CO 80401 USA.
NR 18
TC 9
Z9 9
U1 0
U2 5
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1876-6102
J9 ENRGY PROCED
PY 2015
VL 77
BP 464
EP 469
DI 10.1016/j.egypro.2015.07.066
PG 6
WC Energy & Fuels
SC Energy & Fuels
GA BD4EZ
UT WOS:000360575600065
ER
PT J
AU Hutchison, JR
Erikson, RL
Sheen, AM
Ozanich, RM
Kelly, RT
AF Hutchison, Janine R.
Erikson, Rebecca L.
Sheen, Allison M.
Ozanich, Richard M.
Kelly, Ryan T.
TI Reagent-free and portable detection of Bacillus anthracis spores using a
microfluidic incubator and smartphone microscope
SO ANALYST
LA English
DT Article
ID VIABILITY PCR METHOD; COLORIMETRIC DETECTION; ENVIRONMENTAL-SAMPLES;
PAPER MICROFLUIDICS; NUCLEIC-ACIDS; VIABLE SPORES; QUANTUM DOTS;
MOBILE-PHONE; IMMUNOASSAY; PLATFORM
AB Bacillus anthracis is the causative agent of anthrax and can be contracted by humans and herbivorous mammals by inhalation, ingestion, or cutaneous exposure to bacterial spores. Due to its stability and disease potential, B. anthracis is a recognized biothreat agent and robust detection and viability methods are needed to identify spores from unknown samples. Here we report the use of smartphone-based microscopy (SPM) in combination with a simple microfluidic incubation device (MID) to detect 50 to 5000 B. anthracis Sterne spores in 3 to 5 hours. This technique relies on optical monitoring of the conversion of the similar to 1 mu m spores to the filamentous vegetative cells that range from tens to hundreds of micrometers in length. This distinguishing filament formation is unique to B. anthracis as compared to other members of the Bacillus cereus group. A unique feature of this approach is that the sample integrity is maintained, and the vegetative biomass can be removed from the chip for secondary molecular analysis such as PCR. Compared with existing chip-based and rapid viability PCR methods, this new approach reduces assay time by almost half, and is highly sensitive, specific, and cost effective.
C1 [Hutchison, Janine R.; Ozanich, Richard M.] Pacific NW Natl Lab, Chem Biol Signatures Sci, Natl Secur Directorate, Richland, WA 99352 USA.
[Erikson, Rebecca L.] Pacific NW Natl Lab, Elect & Measurement Syst, Natl Secur Directorate, Richland, WA 99352 USA.
[Sheen, Allison M.; Kelly, Ryan T.] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
RP Hutchison, JR (reprint author), Pacific NW Natl Lab, Chem Biol Signatures Sci, Natl Secur Directorate, POB 999, Richland, WA 99352 USA.
EM Janine.Hutchison@pnnl.gov; Ryan.Kelly@pnnl.gov
RI Kelly, Ryan/B-2999-2008
OI Kelly, Ryan/0000-0002-3339-4443
FU Department of Energy's Office of Biological and Environmental Research;
U.S. Department of Energy [DE-AC05-76RL01830]
FX The authors would like to thank Dr Tao Geng for help preparing Fig. 1.
The research described in this paper was conducted under the Laboratory
Directed Research and Development Program at Pacific Northwest National
Laboratory (PNNL), a multiprogram national laboratory operated by
Battelle for the U.S. Department of Energy under Contract
DE-AC05-76RL01830. A portion of this research was performed using EMSL,
a national scientific user facility sponsored by the Department of
Energy's Office of Biological and Environmental Research and located at
PNNL.
NR 45
TC 6
Z9 7
U1 5
U2 28
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 0003-2654
EI 1364-5528
J9 ANALYST
JI Analyst
PY 2015
VL 140
IS 18
BP 6269
EP 6276
DI 10.1039/c5an01304f
PG 8
WC Chemistry, Analytical
SC Chemistry
GA CQ5ML
UT WOS:000360648500015
PM 26266749
ER
PT S
AU Brown, JB
Celniker, SE
AF Brown, James B.
Celniker, Susan E.
BE Chakravarti, A
Green, E
TI Lessons from modENCODE
SO ANNUAL REVIEW OF GENOMICS AND HUMAN GENETICS, VOL 16
SE Annual Review of Genomics and Human Genetics
LA English
DT Review; Book Chapter
DE Drosophila melanogaster; Caenorhabditis elegans; transcription;
replication; epigenetics; regulation of gene expression
ID LONG NONCODING RNAS; DROSOPHILA-CELL-LINES; DNA-BINDING PROTEINS;
CHIP-SEQ EXPERIMENTS; C. ELEGANS; CAENORHABDITIS-ELEGANS;
GENE-EXPRESSION; HUMAN GENOME; INTEGRATIVE ANALYSIS; HISTONE
MODIFICATIONS
AB The modENCODE (Model Organism Encyclopedia of DNA Elements) Consortium aimed to map functional elements-including transcripts, chromatin marks, regulatory factor binding sites, and origins of DNA replication-in the model organisms Drosophila melanogaster and Caenorhabditis elegans. During its five-year span, the consortium conducted more than 2,000 genome-wide assays in developmentally staged animals, dissected tissues, and homogeneous cell lines. Analysis of these data sets provided foundational insights into genome, epigenome, and transcriptome structure and the evolutionary turnover of regulatory pathways. These studies facilitated a comparative analysis with similar data types produced by the ENCODE Consortium for human cells. Genome organization differs drastically in these distant species, and yet quantitative relationships among chromatin state, transcription, and cotranscriptional RNA processing are deeply conserved. Of the many biological discoveries of the modENCODE Consortium, we highlight insights that emerged from integrative studies. We focus on operational and scientific lessons that may aid future projects of similar scale or aims in other, emerging model systems.
C1 [Brown, James B.] Univ Calif Berkeley, Dept Stat, Berkeley, CA 94720 USA.
[Brown, James B.; Celniker, Susan E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Dept Genome Dynam, Berkeley, CA 94720 USA.
RP Brown, JB (reprint author), Univ Calif Berkeley, Dept Stat, Berkeley, CA 94720 USA.
EM benbrownofberkeley@gmail.com; celniker@fruitfly.org
FU NHGRI NIH HHS [U01 HG004271]; NIGMS NIH HHS [R01 GM076655]
NR 136
TC 5
Z9 5
U1 1
U2 8
PU ANNUAL REVIEWS
PI PALO ALTO
PA 4139 EL CAMINO WAY, PO BOX 10139, PALO ALTO, CA 94303-0897 USA
SN 1527-8204
BN 978-0-8243-3716-2
J9 ANNU REV GENOM HUM G
JI Annu. Rev. Genomics Hum. Genet.
PY 2015
VL 16
BP 31
EP 53
DI 10.1146/annurev-genom-090413-025448
PG 23
WC Genetics & Heredity
SC Genetics & Heredity
GA BD4EL
UT WOS:000360547500002
PM 26133010
ER
PT J
AU Kochanov, RV
Gordon, IE
Rothman, LS
Sharpe, SW
Johnson, TJ
Sams, RL
AF Kochanov, R. V.
Gordon, I. E.
Rothman, L. S.
Sharpe, S. W.
Johnson, T. J.
Sams, R. L.
TI Comment on "Radiative forcings for 28 potential Archean greenhouse
gases" by Byrne and Goldblatt (2014)
SO CLIMATE OF THE PAST
LA English
DT Editorial Material
ID MOLECULAR SPECTROSCOPIC DATABASE; DIODE-LASER MEASUREMENTS; SIDE-BAND
SPECTROMETER; LINE POSITIONS; FOURIER-TRANSFORM; HYDROGEN-PEROXIDE;
SPECTRAL REGION; NU(7) BAND; MU-M; INTENSITIES
AB In the recent article by Byrne and Goldblatt, "Radiative forcing for 28 potential Archean greenhouse gases," Clim. Past. 10, 1779-1801 (2014), the authors employ the HITRAN2012 spectroscopic database to evaluate the radiative forcing of 28 Archean gases. As part of the evaluation of the status of the spectroscopy of these gases in the selected spectral region (50-1800 cm 1), the cross sections generated from the HITRAN line-by-line parameters were compared with those of the PNNL database of experimental cross sections recorded at moderate resolution. The authors claimed that for NO2, HNO3, H2CO, H2O2, HCOOH, C2H4, CH3OH and CH3Br there exist large or sometimes severe disagreements between the databases. In this work we show that for only three of these eight gases a modest discrepancy does exist between the two databases and we explain the origin of the differences. For the other five gases, the disagreements are not nearly at the scale suggested by the authors, while we explain some of the differences that do exist. In summary, the agreement between the HITRAN and PNNL databases is very good, although not perfect. Typically differences do not exceed 10 %, provided that HITRAN data exist for the bands/wavelengths of interest. It appears that a molecule-dependent combination of errors has affected the conclusions of the authors. In at least one case it appears that they did not take the correct file from PNNL (N2O4 (dimer) + NO2 was used in place of the monomer). Finally, cross sections of HO2 from HITRAN (which do not have a PNNL counterpart) were not calculated correctly in BG, while in the case of HF misleading discussion was presented there based on the confusion by foreign or noise features in the experimental PNNL spectra.
C1 [Kochanov, R. V.; Gordon, I. E.; Rothman, L. S.] Harvard Smithsonian Ctr Astrophys, Atom & Mol Phys Div, Cambridge, MA 02138 USA.
[Kochanov, R. V.] Tomsk State Univ, Lab Quantum Mech Mol & Radiat Proc, Tomsk 634050, Russia.
[Sharpe, S. W.; Johnson, T. J.; Sams, R. L.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Gordon, IE (reprint author), Harvard Smithsonian Ctr Astrophys, Atom & Mol Phys Div, 60 Garden St, Cambridge, MA 02138 USA.
EM igordon@cfa.harvard.edu
RI Kochanov, Roman/E-8679-2014;
OI Kochanov, Roman/0000-0001-5165-5099; Rothman,
Laurence/0000-0002-3837-4847; Gordon, Iouli/0000-0003-4763-2841
NR 33
TC 4
Z9 4
U1 0
U2 3
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1814-9324
EI 1814-9332
J9 CLIM PAST
JI Clim. Past.
PY 2015
VL 11
IS 8
BP 1097
EP 1105
DI 10.5194/cp-11-1097-2015
PG 9
WC Geosciences, Multidisciplinary; Meteorology & Atmospheric Sciences
SC Geology; Meteorology & Atmospheric Sciences
GA CQ5KO
UT WOS:000360642800005
ER
PT J
AU de la Pena, S
Howat, IM
Nienow, PW
van den Broeke, MR
Mosley-Thompson, E
Price, SF
Mair, D
Noel, B
Sole, AJ
AF de la Pena, S.
Howat, I. M.
Nienow, P. W.
van den Broeke, M. R.
Mosley-Thompson, E.
Price, S. F.
Mair, D.
Noel, B.
Sole, A. J.
TI Changes in the firn structure of the western Greenland Ice Sheet caused
by recent warming
SO CRYOSPHERE
LA English
DT Article
ID REGIONAL CLIMATE MODEL; PERCOLATION ZONE; MASS-LOSS; ACCUMULATION;
RADAR; RECORDS; LAKES
AB Atmospheric warming over the Greenland Ice Sheet during the last 2 decades has increased the amount of surface meltwater production, resulting in the migration of melt and percolation regimes to higher altitudes and an increase in the amount of ice content from refrozen meltwater found in the firn above the superimposed ice zone. Here we present field and airborne radar observations of buried ice layers within the near-surface (0-20 m) firn in western Greenland, obtained from campaigns between 1998 and 2014. We find a sharp increase in firn-ice content in the form of thick widespread layers in the percolation zone, which decreases the capacity of the firn to store meltwater. The estimated total annual ice content retained in the near-surface firn in areas with positive surface mass balance west of the ice divide in Greenland reached a maximum of 74 +/- 25 Gt in 2012, compared to the 1958-1999 average of 13 +/- 2 Gt, while the percolation zone area more than doubled between 2003 and 2012. Increased melt and column densification resulted in surface lowering averaging 0.80 +/- 0.39 myr(-1) between 1800 and 2800 m in the accumulation zone of western Greenland. Since 2007, modeled annual melt and refreezing rates in the percolation zone at elevations below 2100 m surpass the annual snowfall from the previous year, implying that mass gain in the region is retained after melt in the form of refrozen meltwater. If current melt trends over high elevation regions continue, subsequent changes in firn structure will have implications for the hydrology of the ice sheet and related abrupt seasonal densification could become increasingly significant for altimetry-derived ice sheet mass balance estimates.
C1 [de la Pena, S.; Mosley-Thompson, E.] Ohio State Univ, Byrd Polar & Climate Ctr, Columbus, OH 43212 USA.
[Howat, I. M.] Ohio State Univ, Sch Earth Sci, Columbus, OH 43210 USA.
[Nienow, P. W.] Univ Edinburgh, Sch Geosci, Edinburgh EH8 9XP, Midlothian, Scotland.
[van den Broeke, M. R.; Noel, B.] Univ Utrecht, Inst Marine & Atmospher Res Utrecht IMAU, NL-3508 TA Utrecht, Netherlands.
[Price, S. F.] Los Alamos Natl Lab, Fluid Dynam Grp, Los Alamos, NM 87545 USA.
[Mair, D.] Univ Aberdeen, Kings Coll, Coll Phys Sci, Aberdeen AB24 3UE, Scotland.
[Sole, A. J.] Univ Sheffield, Dept Geog, Sheffield S10 2TN, S Yorkshire, England.
RP de la Pena, S (reprint author), Ohio State Univ, Byrd Polar & Climate Ctr, Scott Hall,1090 Carmack Rd, Columbus, OH 43212 USA.
EM santiagodpr@gmail.com
RI Van den Broeke, Michiel/F-7867-2011; Howat, Ian/A-3474-2008; Price,
Stephen /E-1568-2013;
OI Van den Broeke, Michiel/0000-0003-4662-7565; Howat,
Ian/0000-0002-8072-6260; Price, Stephen /0000-0001-6878-2553; Sole,
Andrew/0000-0001-5290-8967
FU U.S. National Aeronautics and Space Administration [NNX13AP92G,
NNX11AR47G]; U.K. Natural Environment Research Council
[NER/O/S/2003/00620]
FX The authors thank the reviewers for their insightful comments. We thank
the staff of CH2MHill Polar Services and the crew of Norlandair for
their consistently excellent field support, and we thank John Pailthorpe
for his help during the 2011 field campaign. This work was funded by
grants NNX13AP92G and NNX11AR47G from the U.S. National Aeronautics and
Space Administration, and by grant NER/O/S/2003/00620 from the U.K.
Natural Environment Research Council.
NR 36
TC 7
Z9 7
U1 1
U2 5
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1994-0416
EI 1994-0424
J9 CRYOSPHERE
JI Cryosphere
PY 2015
VL 9
IS 3
BP 1203
EP 1211
DI 10.5194/tc-9-1203-2015
PG 9
WC Geography, Physical; Geosciences, Multidisciplinary
SC Physical Geography; Geology
GA CQ5QA
UT WOS:000360659200012
ER
PT J
AU Cornford, SL
Martin, DF
Payne, AJ
Ng, EG
Le Brocq, AM
Gladstone, RM
Edwards, TL
Shannon, SR
Agosta, C
van den Broeke, MR
Hellmer, HH
Krinner, G
Ligtenberg, SRM
Timmermann, R
Vaughan, DG
AF Cornford, S. L.
Martin, D. F.
Payne, A. J.
Ng, E. G.
Le Brocq, A. M.
Gladstone, R. M.
Edwards, T. L.
Shannon, S. R.
Agosta, C.
van den Broeke, M. R.
Hellmer, H. H.
Krinner, G.
Ligtenberg, S. R. M.
Timmermann, R.
Vaughan, D. G.
TI Century-scale simulations of the response of the West Antarctic Ice
Sheet to a warming climate
SO CRYOSPHERE
LA English
DT Article
ID PINE ISLAND GLACIER; GROUNDING-LINE MIGRATION; SURFACE MASS-BALANCE;
WEDDELL SEA SECTOR; SHELF; FLOW; SENSITIVITY; MODELS; RETREAT; BED
AB We use the BISICLES adaptive mesh ice sheet model to carry out one, two, and three century simulations of the fast-flowing ice streams of the West Antarctic Ice Sheet, deploying sub-kilometer resolution around the grounding line since coarser resolution results in substantial underestimation of the response. Each of the simulations begins with a geometry and velocity close to present-day observations, and evolves according to variation in meteoric ice accumulation rates and oceanic ice shelf melt rates. Future changes in accumulation and melt rates range from no change, through anomalies computed by atmosphere and ocean models driven by the El and A1B emissions scenarios, to spatially uniform melt rate anomalies that remove most of the ice shelves over a few centuries. We find that variation in the resulting ice dynamics is dominated by the choice of initial conditions and ice shelf melt rate and mesh resolution, although ice accumulation affects the net change in volume above flotation to a similar degree. Given sufficient melt rates, we compute grounding line retreat over hundreds of kilometers in every major ice stream, but the ocean models do not predict such melt rates outside of the Amundsen Sea Embayment until after 2100. Within the Amundsen Sea Embayment the largest single source of variability is the onset of sustained retreat in Thwaites Glacier, which can triple the rate of eustatic sea level rise.
C1 [Cornford, S. L.; Payne, A. J.; Gladstone, R. M.; Edwards, T. L.; Shannon, S. R.] Univ Bristol, Sch Geog Sci, Ctr Polar Observat & Modelling, Bristol BS8 1SS, Avon, England.
[Martin, D. F.; Ng, E. G.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
[Le Brocq, A. M.] Univ Exeter, Coll Life & Environm Sci, Geog, Exeter EX4 4RJ, Devon, England.
[Agosta, C.; Krinner, G.] UJF Grenoble 1, CNRS, Lab Glaciol & Geophys Environm, UMR5183, F-38041 Grenoble, France.
[Agosta, C.] Univ Liege, Dept Geog, Liege, Belgium.
[van den Broeke, M. R.; Ligtenberg, S. R. M.] Univ Utrecht, Inst Marine & Atmospher Res, Utrecht, Netherlands.
[Hellmer, H. H.; Timmermann, R.] Alfred Wegener Inst Polar & Marine Res, D-27570 Bremerhaven, Germany.
[Vaughan, D. G.] British Antarctic Survey, Cambridge CB3 0ET, England.
RP Cornford, SL (reprint author), Univ Bristol, Sch Geog Sci, Ctr Polar Observat & Modelling, Bristol BS8 1SS, Avon, England.
EM s.l.cornford@bristol.ac.uk
RI payne, antony/A-8916-2008; Van den Broeke, Michiel/F-7867-2011; Agosta,
Cecile/B-9625-2013; Krinner, Gerhard/A-6450-2011; Gladstone,
Rupert/C-1086-2013;
OI payne, antony/0000-0001-8825-8425; Van den Broeke,
Michiel/0000-0003-4662-7565; Agosta, Cecile/0000-0003-4091-1653;
Krinner, Gerhard/0000-0002-2959-5920; Gladstone,
Rupert/0000-0002-1582-3857; Edwards, Tamsin/0000-0002-4760-4704;
Cornford, Stephen/0000-0003-1844-274X
FU European Union [226375, 115]; NERC iSTAR project; iGlass consortium
project; UK National Centre for Earth Observation; Joint Climate and
Weather Research Programme; Scientific Discovery through Advanced
Computing (SciDAC) project - US Department of Energy, Office of Science,
Advanced Scientific Computing Research and Biological and Environmental
Research; Office of Science of the US Department of Energy
[DE-AC02-05CH11231]; NERC [NE/G012733/2]; Netherlands Polar Program of
the Netherlands Organization of Scientific Research (NWO/ALW); LEFE-INSU
(project CHARMANT)
FX This work was supported by funding from the Ice2sea programme from the
European Union 7th Framework Programme (grant number 226375, Ice2sea
contribution number 115). Work at the University of Bristol was
supported by the NERC iSTAR and iGlass consortium projects, the UK
National Centre for Earth Observation and the Joint Climate and Weather
Research Programme. Work at Lawrence Berkeley National Laboratory was
supported by the Scientific Discovery through Advanced Computing
(SciDAC) project funded by the US Department of Energy, Office of
Science, Advanced Scientific Computing Research and Biological and
Environmental Research. Simulations were carried out using the
computational facilities of the Advanced Computing Research Centre,
University of Bristol, and resources of the National Energy Research
Scientific Computing Center, a DOE Office of Science User Facility
supported by the Office of Science of the US Department of Energy under
Contract No. DE-AC02-05CH11231. AMLB was supported by NERC fellowship
NE/G012733/2. Contributions from the University of Utrecht were made
possible by the support of Netherlands Polar Program of the Netherlands
Organization of Scientific Research (NWO/ALW). C. Agosta and G. Krinner
acknowledge support by LEFE-INSU (project CHARMANT). We thank the
editor, two anonymous referees, and the TC staff for their help in
improving this paper.
NR 56
TC 20
Z9 20
U1 7
U2 34
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1994-0416
EI 1994-0424
J9 CRYOSPHERE
JI Cryosphere
PY 2015
VL 9
IS 4
BP 1579
EP 1600
DI 10.5194/tc-9-1579-2015
PG 22
WC Geography, Physical; Geosciences, Multidisciplinary
SC Physical Geography; Geology
GA CQ5QY
UT WOS:000360661700017
ER
PT J
AU Tison, JL
de Angelis, M
Littot, G
Wolff, E
Fischer, H
Hansson, M
Bigler, M
Udisti, R
Wegner, A
Jouzel, J
Stenni, B
Johnsen, S
Masson-Delmotte, V
Landais, A
Lipenkov, V
Loulergue, L
Barnola, JM
Petit, JR
Delmonte, B
Dreyfus, G
Dahl-Jensen, D
Durand, G
Bereiter, B
Schilt, A
Spahni, R
Pol, K
Lorrain, R
Souchez, R
Samyn, D
AF Tison, J. -L.
de Angelis, M.
Littot, G.
Wolff, E.
Fischer, H.
Hansson, M.
Bigler, M.
Udisti, R.
Wegner, A.
Jouzel, J.
Stenni, B.
Johnsen, S.
Masson-Delmotte, V.
Landais, A.
Lipenkov, V.
Loulergue, L.
Barnola, J. -M.
Petit, J. -R.
Delmonte, B.
Dreyfus, G.
Dahl-Jensen, D.
Durand, G.
Bereiter, B.
Schilt, A.
Spahni, R.
Pol, K.
Lorrain, R.
Souchez, R.
Samyn, D.
TI Retrieving the paleoclimatic signal from the deeper part of the EPICA
Dome C ice core
SO CRYOSPHERE
LA English
DT Article
ID SUBGLACIAL LAKE VOSTOK; PAST 800,000 YEARS; BASAL ICE; CENTRAL
GREENLAND; EAST ANTARCTICA; CLIMATE VARIABILITY; MILLENNIAL-SCALE;
ANOMALOUS DIFFUSION; DEBRIS ENTRAINMENT; GAS-COMPOSITION
AB An important share of paleoclimatic information is buried within the lowermost layers of deep ice cores. Because improving our records further back in time is one of the main challenges in the near future, it is essential to judge how deep these records remain unaltered, since the proximity of the bedrock is likely to interfere both with the recorded temporal sequence and the ice properties. In this paper, we present a multiparametric study (delta D-delta O-18(ice), delta O-18(atm), total air content, CO2, CH4, N2O, dust, high-resolution chemistry, ice texture) of the bottom 60 m of the EPICA (European Project for Ice Coring in Antarctica) Dome C ice core from central Antarctica. These bottom layers were subdivided into two distinct facies: the lower 12 m showing visible solid inclusions (basal dispersed ice facies) and the upper 48 m, which we will refer to as the "basal clean ice facies". Some of the data are consistent with a pristine paleoclimatic signal, others show clear anomalies It is demonstrated that neither large-scale bottom refreezing of subglacial water, nor mixing (be it internal or with a local basal end term from a previous/initial ice sheet configuration) can explain the observed bottom-ice properties. We focus on the high-resolution chemical profiles and on the available remote sensing data on the subglacial topography of the site to propose a mechanism by which relative stretching of the bottom-ice sheet layers is made possible, due to the progressively confining effect of subglacial valley sides. This stress field change, combined with bottom-ice temperature close to the pressure melting point, induces accelerated migration recrystallization, which results in spatial chemical sorting of the impurities, depending on their state (dissolved vs. solid) and if they are involved or not in salt formation. This chemical sorting effect is responsible for the progressive build-up of the visible solid aggregates that therefore mainly originate "from within", and not from incorporation processes of debris from the ice sheet's substrate. We further discuss how the proposed mechanism is compatible with the other ice properties described. We conclude that the paleoclimatic signal is only marginally affected in terms of global ice properties at the bottom of EPICA Dome C, but that the timescale was considerably distorted by mechanical stretching of MIS20 due to the increasing influence of the subglacial topography, a process that might have started well above the bottom ice. A clear paleoclimatic signal can therefore not be inferred from the deeper part of the EPICA Dome C ice core. Our work suggests that the existence of a flat monotonic ice bedrock interface, extending for several times the ice thickness, would be a crucial factor in choosing a future "oldest ice" drilling location in Antarctica.
C1 [Tison, J. -L.; Lorrain, R.; Souchez, R.] Univ Libre Bruxelles, Lab Glaciol, B-1050 Brussels, Belgium.
[de Angelis, M.; Loulergue, L.; Barnola, J. -M.; Petit, J. -R.; Durand, G.] Lab Glaciol & Geophys Environm, F-38402 St Martin Dheres, France.
[Littot, G.; Wolff, E.; Pol, K.] British Antarctic Survey, Cambridge CB3 0ET, England.
[Fischer, H.; Bigler, M.; Bereiter, B.; Schilt, A.; Spahni, R.] Univ Bern, Inst Phys, Climate & Environm Phys, CH-3012 Bern, Switzerland.
[Fischer, H.; Bigler, M.; Bereiter, B.; Schilt, A.; Spahni, R.] Univ Bern, Oeschger Ctr Climate Change Res, CH-3012 Bern, Switzerland.
[Hansson, M.] Stockholm Univ, Dept Phys Geog & Quaternary Geol, S-10691 Stockholm, Sweden.
[Udisti, R.] Univ Florence, Dept Chem, I-50019 Florence, Italy.
[Wegner, A.] Alfred Wegener Inst, Bremerhaven, Germany.
[Jouzel, J.; Masson-Delmotte, V.; Landais, A.] CEA Saclay, CEA CNRS UVSQ, Inst Pierre Simon Laplace, Lab Sci Climat & Environm, F-91191 Gif Sur Yvette, France.
[Stenni, B.] Univ Ca Foscari, Dipartimento Sci Ambientali Informat & Stat, Venice, Italy.
[Johnsen, S.; Dahl-Jensen, D.] Niels Bohr Inst, DK-2100 Copenhagen, Denmark.
[Lipenkov, V.] Arctic & Antarctic Res Inst, St Petersburg 199226, Russia.
[Delmonte, B.] Univ Milano Bicocca, Dept Earth & Environm Sci, DISAT, I-20126 Milan, Italy.
[Dreyfus, G.] US DOE, Off Policy & Int Affairs, Washington, DC 20585 USA.
[Samyn, D.] Nagaoka Univ Technol, Nagaoka, Niigata 9402188, Japan.
RP Tison, JL (reprint author), Univ Libre Bruxelles, Lab Glaciol, CP 160-03,50,Av Roosevelt, B-1050 Brussels, Belgium.
EM jtison@ulb.ac.be
RI Udisti, Roberto/M-7966-2015; Masson-Delmotte, Valerie/G-1995-2011;
Fischer, Hubertus/A-1211-2014; Dahl-Jensen, Dorthe/N-4401-2016;
Lipenkov, Vladimir/Q-8262-2016;
OI Udisti, Roberto/0000-0003-4440-8238; Masson-Delmotte,
Valerie/0000-0001-8296-381X; Fischer, Hubertus/0000-0002-2787-4221;
Dahl-Jensen, Dorthe/0000-0002-1474-1948; Lipenkov,
Vladimir/0000-0003-4221-5440; Becagli, Silvia/0000-0003-3633-4849;
Delmonte, Barbara/0000-0002-9074-2061
FU EU (EPICA-MIS)
FX This work is a contribution to the European Project for Ice Coring in
Antarctica (EPICA), a joint European Science Foundation/European
Commission (EC) scientific programme, funded by the EU (EPICA-MIS) and
by national contributions from Belgium, Denmark, France, Germany, Italy,
The Netherlands, Norway, Sweden, Switzerland and the UK. The main
logistic support at Dome C was provided by IPEV and PNRA. The authors
wish to warmly thank B. Hubbard and two anonymous referees for their
constructive comments on the "Discussion" version of this manuscript,
and D. Raynaud and F. Parrenin for valuable discussions.
NR 80
TC 3
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U1 4
U2 22
PU COPERNICUS GESELLSCHAFT MBH
PI GOTTINGEN
PA BAHNHOFSALLEE 1E, GOTTINGEN, 37081, GERMANY
SN 1994-0416
EI 1994-0424
J9 CRYOSPHERE
JI Cryosphere
PY 2015
VL 9
IS 4
BP 1633
EP 1648
DI 10.5194/tc-9-1633-2015
PG 16
WC Geography, Physical; Geosciences, Multidisciplinary
SC Physical Geography; Geology
GA CQ5QY
UT WOS:000360661700020
ER
PT J
AU Novikov, VV
Zhemoedov, NA
Matovnikov, AV
Mitroshenkov, NV
Kuznetsov, SV
Bud'ko, SL
AF Novikov, V. V.
Zhemoedov, N. A.
Matovnikov, A. V.
Mitroshenkov, N. V.
Kuznetsov, S. V.
Bud'ko, S. L.
TI Negative thermal expansion and anomalies of heat capacity of LuB50 at
low temperatures
SO DALTON TRANSACTIONS
LA English
DT Article
ID BORON-RICH COMPOUNDS; MAGNETIC-PROPERTIES; GLASSES; POTENTIALS; COMPOUND
AB Heat capacity and thermal expansion of LuB50 boride were experimentally studied in the 2-300 K temperature range. The data reveal an anomalous contribution to the heat capacity at low temperatures. The value of this contribution is proportional to the first degree of temperature. It was identified that this anomaly in heat capacity is caused by the effect of disorder in the LuB50 crystalline structure and it can be described in the soft atomic potential model (SAP). The parameters of the approximation were determined. The temperature dependence of LuB50 heat capacity in the whole temperature range was approximated by the sum of SAP contribution, Debye and two Einstein components. The parameters of SAP contribution for LuB50 were compared to the corresponding values for LuB66, which was studied earlier. Negative thermal expansion at low temperatures was experimentally observed for LuB50. The analysis of the experimental temperature dependence for the Gruneisen parameter of LuB50 suggested that the low-frequency oscillations, described in SAP mode, are responsible for the negative thermal expansion. Thus, the glasslike character of the behavior of LuB50 thermal characteristics at low temperatures was confirmed.
C1 [Novikov, V. V.; Zhemoedov, N. A.; Matovnikov, A. V.; Mitroshenkov, N. V.; Kuznetsov, S. V.] Petrovsky Bryansk State Univ, Bryansk Phys Lab, Bryansk 241036, Russia.
[Bud'ko, S. L.] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA.
[Bud'ko, S. L.] Iowa State Univ, Dept Phys & Astron, Ames, IA 50011 USA.
RP Novikov, VV (reprint author), Petrovsky Bryansk State Univ, Bryansk Phys Lab, 14 Bezhitskaja St, Bryansk 241036, Russia.
EM vvnovikov@mail.ru
RI Novikov, Vladimir/D-3413-2011; Mitroshenkov, Nikolay/E-1912-2017;
Zhemoedov, Nikolay/E-8013-2017
OI Novikov, Vladimir/0000-0003-2081-6691; Mitroshenkov,
Nikolay/0000-0002-4418-9613; Zhemoedov, Nikolay/0000-0003-2225-2228
FU Russian Fund of Fundamental Research [13-02-97503 r-center-a]; Ministry
of Education and Science of the Russian Federation [3.105.214/K]; U.S.
Department of Energy, Office of Basic Energy Science, Division of
Materials Sciences and Engineering [DE-AC02-07CH11358]
FX The research was performed under the auspices of the Russian Fund of
Fundamental Research (Project number 13-02-97503 r-center-a) and The
Ministry of Education and Science of the Russian Federation (State
assignment, project no. 3.105.214/K). Work in Ames was supported by the
U.S. Department of Energy, Office of Basic Energy Science, Division of
Materials Sciences and Engineering under contract no. DE-AC02-07CH11358.
NR 28
TC 6
Z9 6
U1 1
U2 10
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 36
BP 15865
EP 15871
DI 10.1039/c5dt01406a
PG 7
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CQ2ZK
UT WOS:000360471000015
PM 26274540
ER
PT J
AU Xu, SC
Boschen, JS
Biswas, A
Kobayashi, T
Pruski, M
Windus, TL
Sadow, AD
AF Xu, Songchen
Boschen, Jeffery S.
Biswas, Abhranil
Kobayashi, Takeshi
Pruski, Marek
Windus, Theresa L.
Sadow, Aaron D.
TI Mild partial deoxygenation of esters catalyzed by an
oxazolinylborate-coordinated rhodium silylene
SO DALTON TRANSACTIONS
LA English
DT Article
ID NATURAL-PRODUCTS; CARBONYL-COMPOUNDS; COMPLEXES; HYDROSILYLATION;
REDUCTION; ETHERS; HYDROSILATION; EFFICIENT; LACTONES; CONVERSION
AB An electrophilic, coordinatively unsaturated rhodium complex supported by borate-linked oxazoline, oxazoline-coordinated silylene, and N-heterocyclic carbene donors [{kappa(3)-N,Si,C-PhB(Ox(Me2))(Ox(Me2)SiHPh)Im(Mes)}Rh(H)CO][HB(C6F5)(3)] (2, Ox(Me2) = 4,4-dimethyl-2-oxazoline; Im(Mes) = 1-mesitylimidazole) is synthesized from the neutral rhodium silyl {PhB(Ox(Me2))(2)Im(Mes)}RhH(SiH2Ph) CO (1) and B(C6F5)(3). The unusual oxazolinecoordinated silylene structure in 2 is proposed to form by rearrangement of an unobserved isomeric cationic rhodium silylene species [{PhB(Ox(Me2))(2)Im(Mes)}RhH(SiH2Ph)CO][HB(C6F5)(3)] generated by H abstraction. Complex 2 catalyzes reductions of organic carbonyl compounds with silanes to give hydrosilylation products or deoxygenation products. The pathway to these reactions is primarily influenced by the degree of substitution of the organosilane. Reactions with primary silanes give deoxygenation of esters to ethers, amides to amines, and ketones and aldehydes to hydrocarbons, whereas tertiary silanes react to give 1,2-hydrosilylation of the carbonyl functionality. In contrast, the strong Lewis acid B(C6F5)(3) catalyzes the complete deoxygenation of carbonyl compounds to hydrocarbons with PhSiH3 as the reducing agent.
C1 [Sadow, Aaron D.] Iowa State Univ, US DOE, Ames Lab, Ames, IA 50011 USA.
Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
RP Sadow, AD (reprint author), Iowa State Univ, US DOE, Ames Lab, 1605 Gilman Hall, Ames, IA 50011 USA.
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
Chemical Sciences, Geosciences, and Biosciences through the Ames
Laboratory Catalysis and Chemical Physics projects [DE-AC02-07CH11358]
FX Dr Bruce Fulton is thanked for assistance with solution-phase
15N NMR measurements. This research was supported by the U.S.
Department of Energy, Office of Basic Energy Sciences, Division of
Chemical Sciences, Geosciences, and Biosciences through the Ames
Laboratory Catalysis and Chemical Physics projects (Contract no.
DE-AC02-07CH11358).
NR 63
TC 5
Z9 5
U1 5
U2 23
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 36
BP 15897
EP 15904
DI 10.1039/c5dt02844b
PG 8
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CQ2ZK
UT WOS:000360471000019
PM 26278517
ER
PT J
AU Lichtscheidl, AG
Janicke, MT
Scott, BL
Nelson, AT
Kiplinger, JL
AF Lichtscheidl, Alejandro G.
Janicke, Michael T.
Scott, Brian L.
Nelson, Andrew T.
Kiplinger, Jaqueline L.
TI Syntheses, structures, and H-1, C-13{H-1} and Sn-119{H-1} NMR chemical
shifts of a family of trimethyltin alkoxide, amide, halide and
cyclopentadienyl compounds
SO DALTON TRANSACTIONS
LA English
DT Article
ID VITRO ANTIMICROBIAL ACTIVITY; NONLINEAR-OPTICAL PROPERTIES;
ANION-SELECTIVE ELECTRODES; CROSS-LINKED POLYSTYRENE; SCHIFF-BASE
COMPLEXES; X-RAY-STRUCTURE; ORGANOTIN COMPOUNDS; 2ND-HARMONIC
GENERATION; SPECTROSCOPIC CHARACTERIZATION; DIETHYL AZODICARBOXYLATE
AB The synthesis and full characterization, including Nuclear Magnetic Resonance (NMR) data (H-1, C-13{H-1} and Sn-119{H-1}), for a series of Me3SnX (X = O-2,6-(Bu2C6H3)-Bu-t (1), (Me3Sn)N(2,6-(Pr2C6H3)-Pr-i) (3), NH-2,4,6-(Bu3C6H2)-Bu-t (4), N(SiMe3)(2) (5), NEt2, C5Me5 (6), Cl, Br, I, and SnMe3) compounds in benzene-d(6), toluene-d(8), dichloromethane-d(2), chloroform-d(1), acetonitrile-d(3), and tetrahydrofuran-d(8) are reported. The X-ray crystal structures of Me3Sn(O-2,6-(Bu2C6H3)-Bu-t) (1), Me3Sn(O-2,6-(Pr2C6H3)-Pr-i) (2), and (Me3Sn)-(NH-2,4,6-(Bu3C6H2)-Bu-t) (4) are also presented. These compiled data complement existing literature data and ease the characterization of these compounds by routine NMR experiments.
C1 [Lichtscheidl, Alejandro G.; Janicke, Michael T.; Scott, Brian L.; Nelson, Andrew T.; Kiplinger, Jaqueline L.] Los Alamos Natl Lab, Los Alamos, NM 87545 USA.
RP Kiplinger, JL (reprint author), Los Alamos Natl Lab, Mail Stop J-514, Los Alamos, NM 87545 USA.
EM Kiplinger@lanl.gov
RI Kiplinger, Jaqueline/B-9158-2011; Scott, Brian/D-8995-2017
OI Kiplinger, Jaqueline/0000-0003-0512-7062; Scott,
Brian/0000-0003-0468-5396
FU U.S. Department of Energy through LANL LDRD Program; LANL G. T. Seaborg
Institute for Transactinium Science; Advanced Fuels Campaign Fuel Cycle
Research & Development Program; Office of Basic Energy Sciences, Heavy
Element Chemistry program; National Nuclear Security Administration of
U.S. Department of Energy [DE-AC52-06NA25396]
FX For financial support of this work, we acknowledge the U.S. Department
of Energy through the LANL LDRD Program and the LANL G. T. Seaborg
Institute for Transactinium Science (PD Fellowship to A.G.L.), the
Advanced Fuels Campaign Fuel Cycle Research & Development Program
(A.G.L., A.T.N.), and the Office of Basic Energy Sciences, Heavy Element
Chemistry program (J.L.K., B.L.S., materials & supplies). Los Alamos
National Laboratory is operated by Los Alamos National Security, LLC,
for the National Nuclear Security Administration of U.S. Department of
Energy (contract DE-AC52-06NA25396).
NR 90
TC 1
Z9 1
U1 1
U2 6
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 36
BP 16156
EP 16163
DI 10.1039/c5dt01980j
PG 8
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CQ2ZK
UT WOS:000360471000045
PM 26295362
ER
PT B
AU Hemrick, JG
AF Hemrick, James G.
BE Kriven, WM
Zhu, D
IlMoon, K
Hwang, T
Wang, J
Lewinsohn, C
Zhou, Y
TI ENERGY EFFICIENCY CHALLENGES ADDRESSED THROUGH THE USE OF ADVANCED
REFRACTORY CERAMIC MATERIALS
SO DEVELOPMENTS IN STRATEGIC MATERIALS AND COMPUTATIONAL DESIGN V
LA English
DT Proceedings Paper
CT 38th International Conference on Advanced Ceramics and Composites
(ICACC)
CY JAN 26-31, 2014
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div, Amer Ceram Soc, Nucl & Environm Technol Div
AB Refractory ceramics can play a critical role in improving the energy efficiency of traditional industrial processes through increased furnace efficiency brought about by the employment of novel refractory systems and techniques. Examples of advances in refractory materials related to aluminum, gasification, glass, and lime are highlighted. Energy savings are realized based on reduction of chemical reactions, elimination of mechanical degradation caused by the service environment, reduction of temperature limitations of materials, and elimination of costly installation and repair needs. Key results of projects resulting from US Department of Energy (DOE) funded research programs are discussed with emphasis on applicability of these results to high temperature furnace applications and needed research directions for the future.
C1 Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Hemrick, JG (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
NR 9
TC 0
Z9 0
U1 0
U2 0
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
BN 978-1-119-04029-3; 978-1-119-04028-6
PY 2015
BP 339
EP 347
PG 9
WC Materials Science, Ceramics
SC Materials Science
GA BD4ER
UT WOS:000360563300030
ER
PT J
AU Bonner, IJ
Thompson, DN
Teymouri, F
Campbell, T
Bals, B
Tumuluru, JS
AF Bonner, Ian J.
Thompson, David N.
Teymouri, Farzaneh
Campbell, Timothy
Bals, Bryan
Tumuluru, Jaya Shankar
TI Impact of Sequential Ammonia Fiber Expansion (AFEX) Pretreatment and
Pelletization on the Moisture Sorption Properties of Corn Stover
SO DRYING TECHNOLOGY
LA English
DT Article
DE AFEX pretreatment; Corn stover; Drying kinetics; Pelletized biomass;
Water activity
ID BIOMASS; TECHNOLOGIES; COMPONENTS; STABILITY
AB Combining ammonia fiber expansion (AFEX) pretreatment with a depot processing facility is a promising option for delivering high-value densified biomass to the emerging bioenergy industry. However, because the pretreatment process results in a high moisture material unsuitable for pelleting or storage (40% wet basis), the biomass must be immediately dried. If AFEX pretreatment results in a material that is difficult to dry, the economics of this already costly operation would be at risk. This work tests the nature of moisture sorption isotherms and thin-layer drying behavior of corn (Zea mays L.) stover at 20 degrees C to 60 degrees C before and after sequential AFEX pretreatment and pelletization to determine whether any negative impacts to material drying or storage may result from the AFEX process. The equilibrium moisture content to equilibrium relative humidity relationship for each of the materials was determined using dynamic vapor sorption isotherms and modeled with modified Chung-Pfost, modified Halsey, and modified Henderson temperature-dependent models as well as the Double Log Polynomial (DLP), Peleg, and Guggenheim Anderson de Boer (GAB) temperature-independent models. Drying kinetics were quantified under thin-layer laboratory testing and modeled using the Modified Page's equation. Water activity isotherms for non-pelleted biomass were best modeled with the Peleg temperature-independent equation while isotherms for the pelleted biomass were best modeled with the Double Log Polynomial equation. Thin-layer drying results were accurately modeled with the Modified Page's equation. The results of this work indicate that AFEX pretreatment results in drying properties more favorable than or equal to that of raw corn stover, and pellets of superior physical stability in storage.
C1 [Bonner, Ian J.; Tumuluru, Jaya Shankar] Idaho Natl Lab, Biofuels & Renewable Energy Technol Dept, Idaho Falls, ID 83415 USA.
[Thompson, David N.] Idaho Natl Lab, Biol & Chem Proc Dept, Idaho Falls, ID 83415 USA.
[Teymouri, Farzaneh; Campbell, Timothy; Bals, Bryan] Michigan Biotechnol Inst, Lansing, MI USA.
RP Bonner, IJ (reprint author), Idaho Natl Lab, Biofuels & Renewable Energy Technol Dept, POB 1625, Idaho Falls, ID 83415 USA.
EM ian.bonner@inl.gov
FU Department of Energy, Golden Field Office [DE-EE0005071]
FX This material is based upon work supported by the Department of Energy,
Golden Field Office under Award No. DE-EE0005071. Accordingly, the U.S.
Government retains a nonexclusive, royalty-free license to publish or
reproduce the published form of this contribution, or allow others to do
so, for U.S. Government purposes.
NR 31
TC 3
Z9 3
U1 2
U2 4
PU TAYLOR & FRANCIS INC
PI PHILADELPHIA
PA 530 WALNUT STREET, STE 850, PHILADELPHIA, PA 19106 USA
SN 0737-3937
EI 1532-2300
J9 DRY TECHNOL
JI Dry. Technol.
PY 2015
VL 33
IS 14
BP 1768
EP 1778
DI 10.1080/07373937.2015.1039127
PG 11
WC Engineering, Chemical; Engineering, Mechanical
SC Engineering
GA CQ5SC
UT WOS:000360664900010
ER
PT B
AU Lu, W
Han, LD
AF Lu, Wei
Han, Lee D.
BE Thomopoulos, N
Givoni, M
Rietveld, P
TI Impacts of vehicular communication networks on traffic dynamics and fuel
efficiency
SO ICT FOR TRANSPORT: OPPORTUNITIES AND THREATS
SE NECTAR Series on Transportation and Communications Networks Research
LA English
DT Article; Book Chapter
ID VEHICLE COMMUNICATION; SYSTEMS; TECHNOLOGIES; INFORMATION; TRANSPORT;
ISSUES
C1 [Lu, Wei] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Han, Lee D.] Univ Tennessee, Civil Engn, Knoxville, TN USA.
RP Lu, W (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
NR 27
TC 1
Z9 1
U1 1
U2 1
PU EDWARD ELGAR PUBLISHING LTD
PI CHELTENHAM
PA GLENSANDA HOUSE, MONTPELLIER PARADE, CHELTENHAM GL50 1UA, GLOS, ENGLAND
BN 978-1-78347-129-4; 978-1-78347-128-7
J9 NECTAR SER TRANSP
PY 2015
BP 161
EP 178
D2 10.4337/9781783471294
PG 18
WC Transportation; Transportation Science & Technology
SC Transportation
GA BD2CG
UT WOS:000358657200009
ER
PT J
AU Xu, P
Song, B
Luo, HM
Fei, L
Wang, HL
AF Xu, Ping
Song, Bo
Luo, Hongmei
Fei, Ling
Wang, Hsing-Lin
TI Catalyst Nanomaterials
SO JOURNAL OF NANOMATERIALS
LA English
DT Editorial Material
C1 [Xu, Ping] Harbin Inst Technol, Dept Chem, Harbin 150001, Peoples R China.
[Song, Bo] Harbin Inst Technol, Acad Fundamental & Interdisciplinary Sci, Harbin 150001, Peoples R China.
[Luo, Hongmei] New Mexico State Univ, Dept Chem & Mat Engn, Las Cruces, NM 88003 USA.
[Fei, Ling] Cornell Univ, Sch Chem & Biomol Engn, Ithaca, NY 14853 USA.
[Wang, Hsing-Lin] Los Alamos Natl Lab, C PCS, Los Alamos, NM 87544 USA.
RP Xu, P (reprint author), Harbin Inst Technol, Dept Chem, Harbin 150001, Peoples R China.
EM pxu@hit.edu.cn
NR 0
TC 0
Z9 0
U1 1
U2 4
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-4110
EI 1687-4129
J9 J NANOMATER
JI J. Nanomater.
PY 2015
AR 514309
DI 10.1155/2015/514309
PG 2
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA CQ6WN
UT WOS:000360744800001
ER
PT J
AU Colvin, RA
Lai, B
Holmes, WR
Lee, D
AF Colvin, Robert A.
Lai, Barry
Holmes, William R.
Lee, Daewoo
TI Understanding metal homeostasis in primary cultured neurons. Studies
using single neuron subcellular and quantitative metallomics (vol 7, pg
1111, 2015)
SO METALLOMICS
LA English
DT Correction
C1 [Colvin, Robert A.; Holmes, William R.; Lee, Daewoo] Ohio Univ, Dept Biol Sci, Athens, OH 45701 USA.
[Lai, Barry] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
RP Colvin, RA (reprint author), Ohio Univ, Dept Biol Sci, Athens, OH 45701 USA.
EM colvin@ohio.edu
NR 1
TC 0
Z9 0
U1 1
U2 3
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1756-5901
EI 1756-591X
J9 METALLOMICS
JI Metallomics
PY 2015
VL 7
IS 9
BP 1371
EP 1371
DI 10.1039/c5mt90035b
PG 1
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA CQ5OK
UT WOS:000360654700008
PM 26272417
ER
PT J
AU Ouyang, RH
Xie, Y
Jiang, DE
AF Ouyang, Runhai
Xie, Yu
Jiang, De-en
TI Global minimization of gold clusters by combining neural network
potentials and the basin-hopping method
SO NANOSCALE
LA English
DT Article
ID DENSITY-FUNCTIONAL CALCULATIONS; ION MOBILITY MEASUREMENTS; STRUCTURAL
EVOLUTION; CATALYTIC-ACTIVITY; AU CLUSTERS; GAS-PHASE; NANOCLUSTERS;
OPTIMIZATION; METAL; NANOPARTICLES
AB Neural network potentials trained by first-principles density functional theory total energies were applied to search for global minima of gold nanoclusters within the basin-hopping method. Using Au-58 as an example, we found a new putative global minimum which has a core-shell structure of Au-10@Au-48 and C-4 symmetry. This new structure of Au-58 is 0.24 eV per formula more stable than the best previous model that has C-1 symmetry. This work demonstrates that neural network potentials combined with the basin-hopping method could be very useful in global minimization for medium-sized metal clusters which might be computationally prohibitive for first principles density functional theory.
C1 [Ouyang, Runhai; Jiang, De-en] Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA.
[Xie, Yu] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN 37831 USA.
RP Jiang, DE (reprint author), Univ Calif Riverside, Dept Chem, Riverside, CA 92521 USA.
EM de-en.jiang@ucr.edu
RI Xie, Yu/E-5875-2011; Jiang, De-en/D-9529-2011
OI Xie, Yu/0000-0002-7782-5428; Jiang, De-en/0000-0001-5167-0731
FU University of California, Riverside; Office of Science of the U.S.
Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the University of California, Riverside. This
research used resources of the National Energy Research Scientific
Computing Center, a DOE Office of Science User Facility supported by the
Office of Science of the U.S. Department of Energy under Contract No.
DE-AC02-05CH11231. We thank Dr C. D. Dong for providing us their
structure for comparison.
NR 47
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U1 9
U2 35
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 2015
VL 7
IS 36
BP 14817
EP 14821
DI 10.1039/c5nr03903g
PG 5
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CQ8BM
UT WOS:000360831100003
PM 26308236
ER
PT J
AU Zang, HD
Cristea, M
Shen, X
Liu, MZ
Camino, F
Cotlet, M
AF Zang, Huidong
Cristea, Mihail
Shen, Xuan
Liu, Mingzhao
Camino, Fernando
Cotlet, Mircea
TI Charge trapping and de-trapping in isolated CdSe/ZnS nanocrystals under
an external electric field: indirect evidence for a permanent dipole
moment
SO NANOSCALE
LA English
DT Article
ID SEMICONDUCTOR QUANTUM DOTS; PHOTOLUMINESCENCE BLINKING; FLUORESCENCE
INTERMITTENCY; SOLAR-CELLS; STARK; ELECTROLUMINESCENCE; INTENSITY;
NANOWIRES; LIFETIME; WELLS
AB Single nanoparticle studies of charge trapping and de-trapping in core/shell CdSe/ZnS nanocrystals incorporated into an insulating matrix and subjected to an external electric field demonstrate the ability to reversibly modulate the exciton dynamics and photoluminescence blinking while providing indirect evidence for the existence of a permanent ground state dipole moment in such nanocrystals. A model assuming the presence of energetically deep charge traps physically aligned along the direction of the permanent dipole is proposed in order to explain the dynamics of nanocrystal blinking in the presence of a permanent dipole moment.
C1 [Zang, Huidong; Shen, Xuan; Liu, Mingzhao; Camino, Fernando; Cotlet, Mircea] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Cristea, Mihail] Univ Politehn Bucuresti, Dept Phys, RO-060042 Bucharest, Romania.
RP Cotlet, M (reprint author), Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
EM cotlet@bnl.gov
RI Liu, Mingzhao/A-9764-2011
OI Liu, Mingzhao/0000-0002-0999-5214
FU U.S. Department of Energy, Office of Basic Energy Sciences
[DE-SC0012704]
FX Research carried out in part at the Center for Functional Nanomaterials,
Brookhaven National Laboratory and supported by the U.S. Department of
Energy, Office of Basic Energy Sciences, by contract no. DE-SC0012704.
We would like to thank Dr Qingping Meng of BNL for fruitful discussions
on the work presented herein.
NR 53
TC 4
Z9 4
U1 4
U2 25
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 2015
VL 7
IS 36
BP 14897
EP 14905
DI 10.1039/c5nr03714j
PG 9
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CQ8BM
UT WOS:000360831100013
PM 26293119
ER
PT J
AU Zhang, Q
Takeuchi, KJ
Takeuchi, ES
Marschilok, AC
AF Zhang, Qing
Takeuchi, Kenneth J.
Takeuchi, Esther S.
Marschilok, Amy C.
TI Progress towards high-power Li/CFx batteries: electrode architectures
using carbon nanotubes with CFx
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID FLUORINE-INTERCALATED GRAPHITE; PRIMARY LITHIUM BATTERIES; DISCHARGE
REACTION; ELECTROCHEMICAL CHARACTERISTICS; POLY(DICARBON MONOFLUORIDE);
ELECTRICAL-PROPERTIES; ROOM-TEMPERATURE; ENERGY DENSITY; HEALTH-CARE;
DISPERSION
AB Carbon monofluoride (CFx) has a high energy density, exceeding 2000 W h kg(-1), yet its application in primary lithium batteries is limited by its power capability. Multi-walled carbon nanotubes (CNTs dagger) are appealing additives for high-power batteries, due to their outstanding electronic transport properties, high aspect ratio necessitating low volume fraction for percolation, and high tensile strength. This perspective describes the current state of the art in lithium-carbon monofluoride (Li/CFx) batteries and highlights the opportunities for the development of high-power Li/CFx batteries via utilization of carbon nanotubes. In this report, we generated several electrode architectures using CFx/CNT combinations, and demonstrated the effectiveness of CNTs in enhancing the rate capability and energy density of Li/CFx batteries. First, we investigated the resistivity of CFx combined with CNTs and compared the CFx/CNT composites with conventional carbon additives. Second, we built CFx-CNT electrodes without metallic current collectors using CNTs as substrates, and compared their electrochemical performance with conventional CFx electrodes using aluminum foil as a current collector. Furthermore, we fabricated multi-layered CNT-CFx-CNT composite electrodes (sandwich electrodes) and studied the impact of the structure on the performance of the electrode. Our work demonstrates some of the opportunities for utilization of CNTs in CFx electrodes and the resultant implementation of CFx as a battery cathode in next-generation high-power batteries.
C1 [Zhang, Qing; Takeuchi, Kenneth J.; Takeuchi, Esther S.; Marschilok, Amy C.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
[Takeuchi, Kenneth J.; Takeuchi, Esther S.; Marschilok, Amy C.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
[Takeuchi, Esther S.] Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA.
RP Takeuchi, KJ (reprint author), SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
EM kenneth.takeuchi.1@stonybrook.edu; esther.takeuchi@stonybrook.edu;
amy.marschilok@stonybrook.edu
FU Center for Mesoscale Transport Properties; U.S. Department of Energy,
Office of Science, Basic Energy Sciences [DE-SC0012673]; Northeastern
Center for Chemical Energy Storage, an Energy Frontier Research Center -
U.S. DOE, BES [DE-SC0001294]; Center for Mesoscale Transport Properties,
an Energy Frontier Research Center
FX The microcalorimetry studies were supported as part of the Center for
Mesoscale Transport Properties, an Energy Frontier Research Center
supported by the U.S. Department of Energy, Office of Science, Basic
Energy Sciences, under award #DE-SC0012673. All other work was supported
by the Northeastern Center for Chemical Energy Storage, an Energy
Frontier Research Center funded by the U.S. DOE, BES under award No.
DE-SC0001294, including matching support from NYSTAR-NYSDED. Any
opinions, findings, conclusions or recommendations expressed are those
of the
NR 129
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U1 8
U2 50
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 2015
VL 17
IS 35
BP 22504
EP 22518
DI 10.1039/c5cp03217b
PG 15
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CQ2RH
UT WOS:000360448300002
PM 26280394
ER
PT J
AU Zarkadoula, E
Pakarinen, OH
Xue, HZ
Zhang, YW
Weber, WJ
AF Zarkadoula, Eva
Pakarinen, Olli H.
Xue, Haizhou
Zhang, Yanwen
Weber, William J.
TI Predictive modeling of synergistic effects in nanoscale ion track
formation
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID STRONTIUM-TITANATE; THERMAL-CONDUCTIVITY; ENERGY-LOSS; HEAVY-IONS;
THIN-FILMS; IRRADIATION; SRTIO3; RADIATION; IMMOBILIZATION; TEMPERATURE
AB Molecular dynamics techniques in combination with the inelastic thermal spikemodel are used to study the coupled effects of the inelastic energy loss due to 21 MeV Ni ion irradiation with pre-existing defects in SrTiO3. We determine the dependence on pre-existing defect concentration of nanoscale track formation occurring from the synergy between the inelastic energy loss and the pre-existing atomic defects. We show that the size of nanoscale ion tracks can be controlled by the concentration of pre-existing disorder. This work identifies a major gap in fundamental understanding on the role of defects in electronic energy dissipation and electron-lattice coupling.
C1 [Zarkadoula, Eva; Pakarinen, Olli H.; Zhang, Yanwen; Weber, William J.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Pakarinen, Olli H.] Univ Helsinki, Dept Phys, FI-00014 Helsinki, Finland.
[Xue, Haizhou; Weber, William J.] Univ Tennessee, Dept Mat Sci & Engn, Knoxville, TN 37996 USA.
RP Zarkadoula, E (reprint author), Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
EM zarkadoulae@ornl.gov
RI Weber, William/A-4177-2008; Pakarinen, Olli/G-8028-2016;
OI Weber, William/0000-0002-9017-7365; Pakarinen, Olli/0000-0002-5535-3941;
Zarkadoula, Eva/0000-0002-6886-9664
FU U.S. Department of Energy, Office of Science, Basic Energy Sciences,
Materials Sciences and Engineering Division; Office of Science, US
Department of Energy [DEAC02-05CH11231]
FX This work was supported by the U.S. Department of Energy, Office of
Science, Basic Energy Sciences, Materials Sciences and Engineering
Division. This research used resources of the National Energy Research
Scientific Computing Center, supported by the Office of Science, US
Department of Energy under Contract No. DEAC02-05CH11231.
NR 44
TC 4
Z9 4
U1 1
U2 13
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 2015
VL 17
IS 35
BP 22538
EP 22542
DI 10.1039/c5cp02382c
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CQ2RH
UT WOS:000360448300007
PM 26267679
ER
PT J
AU Duan, YH
Lekse, J
AF Duan, Yuhua
Lekse, Jonathan
TI Regeneration mechanisms of high-lithium content zirconates as CO2
capture sorbents: experimental measurements and theoretical
investigations
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CARBON-DIOXIDE SORPTION; TEMPERATURE; ABSORPTION; LI4SIO4;
CHEMISORPTION; SEQUESTRATION; TECHNOLOGY; SILICATES; LI6ZR2O7; STORAGE
AB By combining TGA and XRD measurements with theoretical calculations of the capture of CO2 by lithium-rich zirconates (Li8ZrO6 and Li6Zr2O7), it has been demonstrated that the primary regeneration product during absorption/desorption cycling is in the form of Li2ZrO3. During absorption/desorption cycles, lithium-rich zirconates will be consumed and will not be regenerated. This result indicates that among known lithium zirconates, Li2ZrO3 is the best sorbent for CO2 capture.
C1 [Duan, Yuhua; Lekse, Jonathan] US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
[Lekse, Jonathan] URS Corp, South Pk, PA 15219 USA.
RP Duan, YH (reprint author), US DOE, Natl Energy Technol Lab, Pittsburgh, PA 15236 USA.
EM yuhua.duan@netl.doe.gov
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 therein 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
therein do not necessarily state or reflect those of the United States
Government or any agency thereof.
NR 44
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Z9 4
U1 2
U2 13
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 2015
VL 17
IS 35
BP 22543
EP 22547
DI 10.1039/c5cp03968a
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CQ2RH
UT WOS:000360448300008
PM 26278382
ER
PT J
AU Thole, F
Wan, LWF
Prendergast, D
AF Thoele, Florian
Wan, Liwen F.
Prendergast, David
TI Re-examining the Chevrel phase Mo6S8 cathode for Mg intercalation from
an electronic structure perspective
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID RECHARGEABLE LI-BATTERIES; DIFFUSION; INSERTION; TRANSITION; KINETICS;
IONS; SE
AB We re-examine the electronic response of the Chevrel phase Mo6S8 upon Mg intercalation. The ground state Mo6S8 is metallic and exhibits strongly localized electronic screening of Mg2+ ions. This localized screening cloud effectively shields the 2+ charge carried by Mg ions on the length scale of one unit cell and facilitates Mg ion diffusion.
C1 [Thoele, Florian] ETH, Mat Theory, CH-8093 Zurich, Switzerland.
[Wan, Liwen F.; Prendergast, David] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, JCESR, Berkeley, CA 94720 USA.
RP Prendergast, D (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, JCESR, Berkeley, CA 94720 USA.
EM dgprendergast@lbl.gov
RI Foundry, Molecular/G-9968-2014;
OI Thole, Florian/0000-0001-6006-9876
FU Joint Center for Energy Storage Research, an Energy Innovation Hub -
U.S. Department of Energy, Office of Science, Basic Energy Sciences
FX This work was supported by the Joint Center for Energy Storage Research,
an Energy Innovation Hub funded by the U.S. Department of Energy, Office
of Science, Basic Energy Sciences. The computations were performed
through a User Project at The Molecular Foundry using the local cluster
(vulcan), which is managed by the High Performance Computing Services
Group, at Lawrence Berkeley National Laboratory.
NR 22
TC 6
Z9 6
U1 5
U2 31
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 2015
VL 17
IS 35
BP 22548
EP 22551
DI 10.1039/c5cp03046c
PG 4
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CQ2RH
UT WOS:000360448300009
PM 26284789
ER
PT J
AU Perras, FA
Kobayashi, T
Pruski, M
AF Perras, Frederic A.
Kobayashi, Takeshi
Pruski, Marek
TI PRESTO polarization transfer to quadrupolar nuclei: implications for
dynamic nuclear polarization
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SOLID-STATE NMR; QUANTUM CROSS-POLARIZATION; RESOLUTION HETERONUCLEAR
CORRELATION; ANGLE-SPINNING NMR; CORRELATION SPECTROSCOPY; MAS NMR;
SIGNAL ENHANCEMENT; COHERENCE TRANSFER; SPIN-1/2 NUCLEI; ROTATING SOLIDS
AB We show both experimentally and numerically on a series of model systems that in experiments involving transfer of magnetization from H-1 to the quadrupolar nuclei under magic-angle-spinning (MAS), the PRESTO technique consistently outperforms traditionally used cross polarization (CP), affording more quantitative intensities, improved lineshapes, better overall sensitivity, and straightforward optimization. This advantage derives from the fact that PRESTO circumvents the convoluted and uncooperative spin dynamics during the CP transfer under MAS, by replacing the spin-locking of quadrupolar nuclei with a single central transition selective 901 pulse and using a symmetry-based recoupling sequence in the H-1 channel. This is of particular importance in the context of dynamic nuclear polarization (DNP) NMR of quadrupolar nuclei, where the efficient transfer of enhanced H-1 polarization is desired to obtain the highest sensitivity.
C1 [Perras, Frederic A.; Kobayashi, Takeshi; Pruski, Marek] US DOE, Ames Lab, Ames, IA 50011 USA.
[Pruski, Marek] Iowa State Univ, Dept Chem, Ames, IA 50011 USA.
RP Pruski, M (reprint author), US DOE, Ames Lab, Ames, IA 50011 USA.
EM mpruski@iastate.edu
FU U.S. Department of Energy (DOE), Office of Science, Basic Energy
Sciences, Division of Chemical Sciences, Geosciences, and Biosciences;
LDRD program; DOE by Iowa State University [DE-AC02-07CH11358]
FX We would like to thank Prof. F. Taulelle for kindly providing the sample
of AlPO-CJ2. This research is supported by the U.S. Department of Energy
(DOE), Office of Science, Basic Energy Sciences, Division of Chemical
Sciences, Geosciences, and Biosciences. Support for F.P. is through a
Spedding Fellowship funded by the LDRD program. Ames Laboratory is
operated for the DOE by Iowa State University under Contract No.
DE-AC02-07CH11358.
NR 63
TC 3
Z9 3
U1 7
U2 39
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 2015
VL 17
IS 35
BP 22616
EP 22622
DI 10.1039/c5cp04145g
PG 7
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CQ2RH
UT WOS:000360448300020
PM 26266874
ER
PT J
AU Nave, MI
Chen-Wiegart, YCK
Wang, J
Kornev, KG
AF Nave, Maryana I.
Chen-Wiegart, Yu-chen Karen
Wang, Jun
Kornev, Konstantin G.
TI Precipitation and surface adsorption of metal complexes during
electropolishing. Theory and characterization with X-ray nanotomography
and surface tension isotherms
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID AQUEOUS SALT-SOLUTIONS; SCANNING-TUNNELING-MICROSCOPY; ENHANCED
RAMAN-SPECTROSCOPY; TUNGSTEN TIPS; THERMODYNAMIC PARAMETERS;
ELECTROLYTE-SOLUTIONS; FUNDAMENTAL-ASPECTS; INTERFACES; OXIDATION;
HYDROGELS
AB Electropolishing of metals often leads to supersaturation conditions resulting in precipitation of complex compounds. The solubility diagrams and Gibbs adsorption isotherms of the electropolishing products are thus very important to understand the thermodynamic mechanism of precipitation of reaction products. Electropolishing of tungsten wires in aqueous solutions of potassium hydroxide is used as an example illustrating the different thermodynamic scenarios of electropolishing. Electropolishing products are able to form highly viscous films immiscible with the surrounding electrolyte or porous shells adhered to the wire surface. Using X-ray nanotomography, we discovered a gel-like phase formed at the tungsten surface during electropolishing. The results of these studies suggest that the electropolishing products can form a rich library of compounds. The surface tension of the electrolyte depends on the metal oxide ions and alkali-metal complexes.
C1 [Nave, Maryana I.; Kornev, Konstantin G.] Clemson Univ, Dept Mat Sci & Engn, Clemson, SC 29634 USA.
[Chen-Wiegart, Yu-chen Karen; Wang, Jun] Brookhaven Natl Lab, Photon Sci Directorate, Upton, NY 11973 USA.
RP Kornev, KG (reprint author), Clemson Univ, Dept Mat Sci & Engn, Clemson, SC 29634 USA.
EM KKORNEV@clemson.edu
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences [DE-AC02-98CH10886]
FX We would like to acknowledge the help of Dr Colin McMillen with the XRD
experiments, George Wetzel for his assistance with the SEM and EDS
techniques, and Kim Ivey for her help with the thermal analysis
techniques. We thank Ella Marushchenko for the drawing of Fig. 1. Use of
the National Synchrotron Light Source, Brookhaven National Laboratory,
was supported by the U.S. Department of Energy, Office of Science,
Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886.
NR 73
TC 1
Z9 1
U1 6
U2 18
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 2015
VL 17
IS 35
BP 23121
EP 23131
DI 10.1039/c5cp03431k
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CQ2RH
UT WOS:000360448300078
PM 26279498
ER
PT J
AU Goodrich, PJ
Sharifi, F
Hashemi, N
AF Goodrich, Payton J.
Sharifi, Farrokh
Hashemi, Nastaran
TI Rapid prototyping of microchannels with surface patterns for fabrication
of polymer fibers
SO RSC ADVANCES
LA English
DT Article
ID SHRINKY-DINK MICROFLUIDICS; FUEL-CELLS; MICROFIBERS; PLATFORM;
CHALLENGES; GLUCOSE; DEVICE
AB Microfluidic technology has provided innovative solutions to numerous problems, but the cost of designing and fabricating microfluidic channels is impeding its expansion. In this work, Shrinky-Dink thermoplastic sheets are used to create multilayered complex templates for microfluidic channels. We used inkjet and laserjet printers to raise a predetermined microchannel geometry by depositing several layers of ink for each feature consecutively. We achieved feature heights over 100 mu m, which were measured and compared with surface profilometry. Templates closest to the target geometry were then used to create microfluidic devices from soft-lithography with the molds as a template. These microfluidic devices were in turn used to fabricate polymer microfibers using the microfluidic focusing approach to demonstrate the potential that this process has for microfluidic applications. Finally, an economic analysis was conducted to compare the price of common microfluidic template manufacturing methods. We showed that multilayer microchannels can be created significantly quicker and cheaper than current methods for design prototyping and point-of-care applications in the biomedical area.
C1 [Goodrich, Payton J.; Sharifi, Farrokh; Hashemi, Nastaran] Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA.
[Hashemi, Nastaran] Ames Natl Lab, Ames, IA 50011 USA.
RP Hashemi, N (reprint author), Iowa State Univ, Dept Mech Engn, Ames, IA 50011 USA.
EM nastaran@iastate.edu
RI Hashemi, Nastaran/A-7645-2012
OI Hashemi, Nastaran/0000-0001-8921-7588
FU Iowa State University Foundation; U.S. Department of Energy Office of
Science, Office of Workforce Development for Teachers and Scientists
(WDTS) under the Science Undergraduate Laboratory Internship (SULI)
Program at Ames Laboratory; Iowa State University Presidential
Initiative for Interdisciplinary Research and Health Research Initiative
(ISU-HRI)
FX We would like to thank Kelly Christensen for help with designing
schematic image. This work was funded in part by the Iowa State
University Foundation, and in part by the U.S. Department of Energy
Office of Science, Office of Workforce Development for Teachers and
Scientists (WDTS) under the Science Undergraduate Laboratory Internship
(SULI) Program at Ames Laboratory. We also acknowledge the Iowa State
University Presidential Initiative for Interdisciplinary Research and
Health Research Initiative (ISU-HRI) for partial support of this work.
NR 36
TC 6
Z9 6
U1 3
U2 13
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 2015
VL 5
IS 87
BP 71203
EP 71209
DI 10.1039/c5ra15154f
PG 7
WC Chemistry, Multidisciplinary
SC Chemistry
GA CQ2QF
UT WOS:000360445500060
ER
PT J
AU Faulques, E
Kalashnyk, N
Massuyeau, F
Perry, DL
AF Faulques, E.
Kalashnyk, N.
Massuyeau, F.
Perry, D. L.
TI Spectroscopic markers for uranium(VI) phosphates: a vibronic study
SO RSC ADVANCES
LA English
DT Article
ID URANYL PHOSPHATE; CRYSTAL-STRUCTURE; INFRARED-SPECTROSCOPY; DEPLETED
URANIUM; RAMAN; MINERALS; WATER; PHOSPHURANYLITE; NANOPARTICLES;
SPECIATION
AB Optical spectroscopic fingerprints of several uranium phosphates relevant for environmental sustainability have been determined. The studied minerals contain uranium(VI) cation coordination centers linked to phosphate functional groups and water molecules. Easy and fast identification of these minerals in their bulk state is possible by using either Raman, infrared, optical, or photoluminescence spectroscopy. Simple density functional theory vibrational modeling is presented to identify the main vibrational lines. These affordable methods of spectroscopy can be readily employed in optical remote sensing to identify uranyl species in groundwater, soil, or other geologic samples and in biological specimen for the purpose of tracking radionuclide transport, pollution, and of soluble uranium remediation by uranyl phosphates precipitation.
C1 [Faulques, E.; Massuyeau, F.] Univ Nantes, Inst Mat Jean Rouxel, CNRS, UMR 6502, F-44322 Nantes, France.
[Kalashnyk, N.] Univ Aix Marseille, Inst Mat Microelect Nanosci Provence, CNRS, UMR 7334, F-13397 Marseille 20, France.
[Perry, D. L.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Faulques, E (reprint author), Univ Nantes, Inst Mat Jean Rouxel, CNRS, UMR 6502, 2 Rue Houssiniere,BP 32229, F-44322 Nantes, France.
EM eric.faulques@cnrs-imn.fr
FU U.S. Department of Energy [DE-ACO3-76SF00098]
FX One of the authors (DLP) was supported by the U.S. Department of Energy
under Contract No. DE-ACO3-76SF00098. EF thanks Dr Karine Costuas from
the University of Rennes for useful advice. The referees are
acknowledged for valuable comments.
NR 48
TC 4
Z9 4
U1 2
U2 15
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 2015
VL 5
IS 87
BP 71219
EP 71227
DI 10.1039/c5ra13558c
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CQ2QF
UT WOS:000360445500063
ER
PT J
AU Blass, TJ
Romero, LA
Torczynski, JR
AF Blass, T. J.
Romero, L. A.
Torczynski, J. R.
TI ON THE MOMENT STABILITY OF STOCHASTIC PARAMETRICALLY FORCED EQUATIONS
WITH RANK ONE FORCING
SO SIAM JOURNAL ON CONTROL AND OPTIMIZATION
LA English
DT Article
DE colored noise; parametric forcing; moment stability; Faraday waves
ID ORDINARY DIFFERENTIAL-EQUATIONS; FARADAYS INSTABILITY; VISCOUS-LIQUIDS;
NOISE; SURFACE; FLUID; WAVES; MODEL
AB We derive simplified formulas for analyzing the moment stability of stochastic parametrically forced linear systems. This analysis extends the results in [T. Blass and L. A. Romero, SIAM J. Control Optim., 51 (2013), pp. 1099-1127], where, under the assumption that the stochastic excitation is small, the stability of such systems was computed using a weighted sum of the extended power spectral density over the eigenvalues of the unperturbed operator. In this paper, we show how to convert this sum to a sum over the residues of the extended power spectral density. For systems where the parametric forcing term is a rank one matrix, this approach leads to an enormous simplification. We give two examples of systems with rank one forcing, including the problem of stochastically forced Faraday waves.
C1 [Blass, T. J.] Univ Calif Riverside, Dept Math, Riverside, CA 92521 USA.
[Romero, L. A.] Sandia Natl Labs, Computat Math Dept, Albuquerque, NM 87123 USA.
[Torczynski, J. R.] Sandia Natl Labs, Fluid Sci & Engn Dept, Albuquerque, NM 87185 USA.
RP Blass, TJ (reprint author), Univ Calif Riverside, Dept Math, Riverside, CA 92521 USA.
EM timothy.blass@ucr.edu; lromero@sandia.gov; jrtorcz@sandia.gov
FU NSF under the PIRE grant [OISE-0967140]; Center for Nonlinear Analysis
(NSF) [DMS-0635983]; 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.; This author's
research was supported by the NSF under the PIRE grant OISE-0967140; the
author wishes to thank the Center for Nonlinear Analysis (NSF grant
DMS-0635983) for also supporting this work.
NR 21
TC 0
Z9 0
U1 0
U2 2
PU SIAM PUBLICATIONS
PI PHILADELPHIA
PA 3600 UNIV CITY SCIENCE CENTER, PHILADELPHIA, PA 19104-2688 USA
SN 0363-0129
EI 1095-7138
J9 SIAM J CONTROL OPTIM
JI SIAM J. Control Optim.
PY 2015
VL 53
IS 4
BP 1842
EP 1859
DI 10.1137/140965375
PG 18
WC Automation & Control Systems; Mathematics, Applied
SC Automation & Control Systems; Mathematics
GA CQ5ST
UT WOS:000360666700006
ER
PT J
AU Martin, JE
Solis, KJ
AF Martin, James E.
Solis, Kyle J.
TI Quantifying vorticity in magnetic particle suspensions driven by
symmetric and asymmetric multiaxial fields
SO SOFT MATTER
LA English
DT Article
ID FERROFLUIDS; COMPOSITES; FLUIDS
AB We recently reported two methods of inducing vigorous fluid vorticity in magnetic particle suspensions. The first method employs symmetry-breaking rational fields. These fields are comprised of two orthogonal ac components whose frequencies form a rational number and an orthogonal dc field that breaks the symmetry of the biaxial ac field to create the parity required to induce deterministic vorticity. The second method is based on rational triads, which are fields comprised of three orthogonal ac components whose frequency ratios are rational (e.g., 1 : 2 : 3). For each method a symmetry theory has been developed that enables the prediction of the direction and sign of vorticity as functions of the field frequencies and phases. However, this theory has its limitations. It only applies to those particular phase angles that give rise to fields whose Lissajous plots, or principal 2-d projections thereof, have a high degree of symmetry. Nor can symmetry theory provide a measure of the magnitude of the torque density induced by the field. In this paper a functional of the multiaxial magnetic field is proposed that not only is consistent with all of the predictions of the symmetry theories, but also quantifies the torque density. This functional can be applied to fields whose Lissajous plots lack symmetry and can thus be used to predict a variety of effects and trends that cannot be predicted from the symmetry theories. These trends include the dependence of the magnitude of the torque density on the various frequency ratios, the unexpected reversal of flow with increasing dc field amplitude for certain symmetry-breaking fields, and the existence of off-axis vorticity for rational triads, such as 1 : 3 : 5, that do not have the symmetry required to analyze by symmetry theory. Experimental data are given that show the degree to which this functional is successful in predicting observed trends.
C1 [Martin, James E.; Solis, Kyle J.] Sandia Natl Labs, Nanomat Sci, Albuquerque, NM 87185 USA.
RP Martin, JE (reprint author), Sandia Natl Labs, Nanomat Sci, POB 5800, Albuquerque, NM 87185 USA.
EM jmartin@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. This work was
supported by Jerry Simmons via the Laboratory-Directed Research and
Development office at Sandia National Labs. We thank Matt Groo at
Novamet for supplying the magnetic platelets.
NR 18
TC 2
Z9 2
U1 0
U2 2
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 2015
VL 11
IS 36
BP 7130
EP 7142
DI 10.1039/c5sm00966a
PG 13
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CQ5PF
UT WOS:000360656900008
PM 26252544
ER
PT J
AU Varga, T
Droubay, TC
Bowden, ME
Kovarik, L
Hu, DH
Chambers, SA
AF Varga, Tamas
Droubay, Timothy C.
Bowden, Mark E.
Kovarik, Libor
Hu, Dehong
Chambers, Scott A.
TI Strain-Dependence of the Structure and Ferroic Properties of Epitaxial
NiTiO3 Thin Films Grown on Different Substrates
SO ADVANCES IN CONDENSED MATTER PHYSICS
LA English
DT Article
ID PHASE-TRANSITION; LITHIUM-NIOBATE; ILMENITE; FERROELECTRICITY;
HETEROSTRUCTURES; DIFFRACTION; LINBO3; FETIO3
AB Polarization-induced weak ferromagnetism has been predicted a few years back in perovskite MTiO3 (M = Fe, Mn, and Ni). We set out to stabilize this metastable perovskite structure by growing NiTiO3 epitaxially on different substrates and to investigate the dependence of polar and magnetic properties on strain. Epitaxial NiTiO3 films were deposited on Al2O3, Fe2O3, and LiNbO3 substrates by pulsed laser deposition and characterized using several techniques. The effect of substrate choice on lattice strain, film structure, and physical properties was investigated. Our structural data from X-ray diffraction and electron microscopy shows that substrate-induced strain has a marked effect on the structure and crystalline quality of the films. Physical property measurements reveal a dependence of the weak ferromagnetism and lattice polarization on strain and highlight our ability to control the ferroic properties in NiTiO3 thin films by the choice of substrate. Our results are also consistent with the theoretical prediction that the ferromagnetism in acentric NiTiO3 is polarization induced. From the substrates studied here, the perovskite substrate LiNbO3 proved to be the most promising one for strong multiferroism.
C1 [Varga, Tamas; Bowden, Mark E.; Kovarik, Libor; Hu, Dehong] Environm Mol Sci Lab, Richland, WA 99354 USA.
[Droubay, Timothy C.; Chambers, Scott A.] Pacific NW Natl Lab, Fundamental & Computat Sci Directorate, Richland, WA 99354 USA.
RP Varga, T (reprint author), Environm Mol Sci Lab, Richland, WA 99354 USA.
EM tamas.varga@pnnl.gov
RI Hu, Dehong/B-4650-2010; Droubay, Tim/D-5395-2016; Kovarik,
Libor/L-7139-2016
OI Hu, Dehong/0000-0002-3974-2963; Droubay, Tim/0000-0002-8821-0322;
FU Department of Energy's Office of Biological and Environmental Research;
U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences, Division of Materials Science and Engineering Physics; EMSL
Mission Seed Fund
FX This work 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
and located at Pacific Northwest National Laboratory. This work was also
supported by the U.S. Department of Energy, Office of Science, Office of
Basic Energy Sciences, Division of Materials Science and Engineering
Physics. Minas Varga gratefully acknowledges support from the EMSL
Mission Seed Fund for early career scientists. Help by Sandeep Manandhar
and Dr. Vaithiyalingam Shutthanandan in sample characterization by RBS
and Dr. Manjula Nandasiri by XPS is thanked for, and Dr. Robert Colby's
and Bruce Arey's help with the electron microscopy is greatly
appreciated.
NR 32
TC 0
Z9 0
U1 2
U2 14
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-8108
EI 1687-8124
J9 ADV COND MATTER PHYS
JI Adv. Condens. Matter Phys.
PY 2015
AR 493045
DI 10.1155/2015/493045
PG 9
WC Physics, Condensed Matter
SC Physics
GA CP8QS
UT WOS:000360159800001
ER
PT J
AU Anthony, SM
Yu, Y
AF Anthony, S. M.
Yu, Y.
TI Tracking single particle rotation: probing dynamics in four dimensions
SO ANALYTICAL METHODS
LA English
DT Review
ID MODULATED OPTICAL NANOPROBES; TRANSLATIONAL SELF-DIFFUSION; COLLOIDAL
PARTICLES; JANUS PARTICLES; HOLOGRAPHIC MICROSCOPY; CONFOCAL MICROSCOPY;
POLYMER-SOLUTIONS; VIDEO MICROSCOPY; BROWNIAN-MOTION; GOLD NANORODS
AB Direct visualization and tracking of small particles at high spatial and temporal resolution provides a powerful approach to probing complex dynamics and interactions in chemical and biological processes. Analysis of the rotational dynamics of particles adds a new dimension of information that is otherwise impossible to obtain with conventional 3-D particle tracking. In this review, we survey recent advances in single-particle rotational tracking, with highlights on the rotational tracking of optically anisotropic Janus particles. Strengths and weaknesses of the various particle tracking methods, and their applications are discussed.
C1 [Anthony, S. M.] Sandia Natl Labs, Albuquerque, NM 87123 USA.
[Yu, Y.] Indiana Univ, Dept Chem, Bloomington, IN 47405 USA.
RP Yu, Y (reprint author), Indiana Univ, Dept Chem, Bloomington, IN 47405 USA.
EM yy33@indiana.edu
OI Yu, Yan/0000-0001-6496-5045
FU Indiana University; Sandia National Laboratories
FX Y. Yu thanks Indiana University for funding. S. M. A. is currently a
postdoctoral researcher supported by Sandia National Laboratories.
Sandia National Laboratories is a multi-program laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000. The authors
would like to acknowledge Eric Hancock for graphic design of Fig. 1.
NR 86
TC 6
Z9 6
U1 3
U2 22
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1759-9660
EI 1759-9679
J9 ANAL METHODS-UK
JI Anal. Methods
PY 2015
VL 7
IS 17
BP 7020
EP 7028
DI 10.1039/c5ay00522a
PG 9
WC Chemistry, Analytical; Food Science & Technology; Spectroscopy
SC Chemistry; Food Science & Technology; Spectroscopy
GA CP8AW
UT WOS:000360114100007
ER
PT B
AU Geelhood, K
Adkins, H
Sanborn, S
Koeppel, B
Klymyshyn, N
AF Geelhood, Kenneth
Adkins, Harold
Sanborn, Scott
Koeppel, Brian
Klymyshyn, Nicholas
BE Lin, HT
Katoh, Y
Matyas, J
TI MODELING STRUCTURAL LOADING OF USED NUCLEAR FUEL UNDER CONDITIONS OF
NORMAL TRANSPORTATION
SO CERAMIC MATERIALS FOR ENERGY APPLICATIONS IV
LA English
DT Proceedings Paper
CT 38th International Conference on Advanced Ceramics and Composites
(ICACC)
CY JAN 26-31, 2014
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div, Amer Ceram Soc, Nucl & Environm Technol Div
AB U.S. Nuclear Regulatory Commission (NRC) rules require that used nuclear fuel (UNF) rods maintain their integrity during handling, transportation, and storage to ensure maintenance of the fuel retaining boundary, safety against criticality, and long term fuel retrievability for processing and disposal. Consequently, understanding the mechanical performance of UNF rods under cumulative loading stemming from handling, normal conditions of transport (NCT), and normal conditions of storage (NCS) is necessary as their performance under these conditions establishes part of their safety basis.
The U.S. Department of Energy (DOE) commissioned a multi-laboratory team consisting of subject matter experts at Pacific Northwest National Laboratory, Idaho National Laboratory, Sandia National Laboratories, and Oak Ridge National Laboratory to develop a methodology to examine the structural performance and potential for failure of UNF under NCT and to perform a demonstration of this methodology for a typical UNF transportation campaign. This team prepared a Research, Development, and Demonstration (RD&D) Plan that describes a methodology, including development and use of analytical models, to evaluate loading and associated mechanical responses of UNF rods and key structural components during NCT. The initial scope of this plan has now been fully executed. The demonstration of the methodology laid out in the RD&D plan is focused on structural performance evaluation of Westinghouse Electric 17x17 OFA pressurized water reactor fuel assemblies with a discharge burnup range of 30-58 GWd/MTU (assembly average), loaded in a representative high-capacity (>= 32 fuel rod assemblies) transportation package and transported on a 3000 mile rail journey.
In general, the modeling and simulation approach consists of three levels; the cask level, the fuel assembly level, and the fuel rod level. This modeling approach utilized finite element analysis sub-modeling techniques to accurately model the complete spent nuclear fuel transport system on the railcar (cask restraint structure, cask, basket, assembly, and fuel rods). The sub-modeling approach allows for more detailed finite element models of individual system components, faster analysis run times for the individual sub-models, and flexibility when updating or modifying the sub-models to incorporate better excitation data, initial material properties, or other pertinent information.
The final results of the initial demonstration are that cladding strains were not large enough to cause structural failure, but cyclic strains roughly projected for the entire route were significant in some cases. The number of cycles that the model hits certain strain "bins" are counted. These are extrapolated for a 3000 mile trip and the damage ratio is calculated which is the number of cycles the fuel rods hit certain strain bins over the 3000 mile journey divided by the number of cycles to failure. Under the final model and set of inputs, the total damage from summation of the worst shock and vibration cases is similar to 18% of the expected fatigue limit. Therefore the fuel rods are not expected to fail during NCT given the assumptions listed. Additionally, a number of sensitivity studies were performed. It was found that the areas of highest sensitivity were the cladding elastic modulus, the spacer grid stiffness, the spacer grid location, and gaps between the assembly and the cask; these findings can be used to guide future work.
C1 [Geelhood, Kenneth; Adkins, Harold; Sanborn, Scott; Koeppel, Brian; Klymyshyn, Nicholas] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Geelhood, K (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
NR 15
TC 0
Z9 0
U1 2
U2 3
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
BN 978-1-119-04032-3; 978-1-119-04027-9
PY 2015
BP 95
EP 110
PG 16
WC Energy & Fuels; Materials Science, Ceramics
SC Energy & Fuels; Materials Science
GA BD4ES
UT WOS:000360564400009
ER
PT B
AU Shih, C
Katoh, Y
Kiggans, JO
Koyanagi, T
Khalifa, HE
Back, CA
Hinoki, T
Ferraris, M
AF Shih, Chunghao
Katoh, Yutai
Kiggans, Jim O.
Koyanagi, Takaaki
Khalifa, Hesham E.
Back, Christina A.
Hinoki, Tatsuya
Ferraris, Monica
BE Lin, HT
Katoh, Y
Matyas, J
TI COMPARISON OF SHEAR STRENGTH OF CERAMIC JOINTS DETERMINED BY VARIOUS
TEST METHODS WITH SMALL SPECIMENS
SO CERAMIC MATERIALS FOR ENERGY APPLICATIONS IV
LA English
DT Proceedings Paper
CT 38th International Conference on Advanced Ceramics and Composites
(ICACC)
CY JAN 26-31, 2014
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div, Amer Ceram Soc, Nucl & Environm Technol Div
ID COMPOSITE
AB Four different shear test methods i.e. double-notched shear test, asymmetrical four point bend test, Iosipescu test, and torsion test, were investigated for their ability to evaluate one type of SiC-to-SiC brittle ceramic joint while using small-size specimens. The double-notched shear test showed higher stress concentration at the notch roots and a lower apparent shear strength. Both asymmetrical four point bend test and Iosipescu test utilized epoxy joined metal extensors, which failed during test and caused misalignment and tensile stress failures. The torsion test can deliver valid, single mode shear loading. However, failure in the SiC base material was observed for the torsion joint specimens in this study. None of the tests reliably induced true shear failure of the Ti3SiC2 MAX phase joint, because the joint is stronger and tougher than the SiC substrate. Torsion tests appear to be the most promising because of the pure shear loading, relatively low stress concentration, and easy alignment.
C1 [Shih, Chunghao; Katoh, Yutai; Kiggans, Jim O.; Koyanagi, Takaaki] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Khalifa, Hesham E.; Back, Christina A.] Gen Atom, San Diego, CA USA.
[Hinoki, Tatsuya] Kyoto Univ, Inst Adv Energy, Kyoto, Japan.
[Ferraris, Monica] Politecn Torino, Turin, Italy.
RP Shih, C (reprint author), Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RI Koyanagi, Takaaki/D-9841-2017
OI Koyanagi, Takaaki/0000-0001-7272-4049
NR 18
TC 0
Z9 0
U1 1
U2 2
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
BN 978-1-119-04032-3; 978-1-119-04027-9
PY 2015
BP 139
EP 149
PG 11
WC Energy & Fuels; Materials Science, Ceramics
SC Energy & Fuels; Materials Science
GA BD4ES
UT WOS:000360564400013
ER
PT B
AU Koyanagi, T
Kiggans, J
Shih, C
Katoh, Y
AF Koyanagi, Takaaki
Kiggans, James
Shih, Chunghao
Katoh, Yutai
BE Lin, HT
Katoh, Y
Matyas, J
TI PROCESSING AND CHARACTERIZATION OF DIFFUSION-BONDED SILICON CARBIDE
JOINTS USING MOLYBDENUM AND TITANIUM INTERLAYERS
SO CERAMIC MATERIALS FOR ENERGY APPLICATIONS IV
LA English
DT Proceedings Paper
CT 38th International Conference on Advanced Ceramics and Composites
(ICACC)
CY JAN 26-31, 2014
CL Daytona Beach, FL
SP Amer Ceram Soc, Engn Ceram Div, Amer Ceram Soc, Nucl & Environm Technol Div
ID SHEAR-STRENGTH; OXIDATION; TI3SIC2; PHASE
AB Diffusion-bonded SiC joints were fabricated using molybdenum or titanium thin foils as active inserts by hot-pressing at 1500 and 1700 degrees C. It was found that defects in the bonded zone were effectively mitigated by reducing oxygen activity during hot-pressing. Robust Mo foil-bonded SiC appeared to normally fail at both the joint interface and SiC base in shear test by compression loading of double-notched specimens. Apparent shear strength of similar to 150 MPa was demonstrated by torsional test for both Mo foil-joined SiC with a layered structure of Mo4.8Si3C0.6 and Mo2C phases and Ti foil-jointed SiC with mixed structure of Ti3SiC2 and TiCx phases.
Notice: This manuscript has been authored by UT-Battelle, LLC, under Contract No. DE-AC0500OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for United States Government purposes.
C1 [Koyanagi, Takaaki; Kiggans, James; Shih, Chunghao; Katoh, Yutai] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Koyanagi, T (reprint author), Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RI Koyanagi, Takaaki/D-9841-2017; kiggans, james/E-1588-2017
OI Koyanagi, Takaaki/0000-0001-7272-4049; kiggans,
james/0000-0001-5056-665X
NR 25
TC 1
Z9 1
U1 0
U2 0
PU AMER CERAMIC SOC
PI WESTERVILLE
PA 735 CERAMIC PLACE, WESTERVILLE, OH 43081-8720 USA
BN 978-1-119-04032-3; 978-1-119-04027-9
PY 2015
BP 151
EP 160
PG 10
WC Energy & Fuels; Materials Science, Ceramics
SC Energy & Fuels; Materials Science
GA BD4ES
UT WOS:000360564400014
ER
PT J
AU Lin, XM
Sun, YG
Shevchenko, EV
Sankaranarayanan, SKRS
John, D
Fedin, I
Bresme, F
Mohwald, H
Moriarty, P
Sorenseng, CM
Law, BM
AF Lin, Xiao-Min
Sun, Yugang
Shevchenko, Elena V.
Sankaranarayanan, Subramanian K. R. S.
John, Daniela
Fedin, Igor
Bresme, Fernando
Moehwald, Helmuth
Moriarty, Philip
Sorenseng, Christopher M.
Law, Bruce M.
TI Highlights of the Faraday Discussion on Nanoparticle Synthesis and
Assembly, Argonne, USA, April 2015
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID MECHANICAL-PROPERTIES; GOLD NANOPARTICLES; MEMBRANES; SURFACE; HALIDE
C1 [Lin, Xiao-Min; Sun, Yugang; Shevchenko, Elena V.; Sankaranarayanan, Subramanian K. R. S.] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
[John, Daniela] Fraunhofer Inst Appl Polymer Res, D-14476 Potsdam, Germany.
[Fedin, Igor] Univ Chicago, Dept Chem, Chicago, IL 60637 USA.
[Fedin, Igor] Univ Chicago, James Franck Inst, Chicago, IL 60637 USA.
[Bresme, Fernando] Univ London Imperial Coll Sci Technol & Med, Dept Chem, London SW7 2AZ, England.
[Moehwald, Helmuth] Max Planck Inst Colloids & Interfaces, D-14476 Potsdam, Germany.
[Moriarty, Philip] Univ Nottingham, Sch Phys & Astron, Nottingham NG7 2RD, England.
[Sorenseng, Christopher M.; Law, Bruce M.] Kansas State Univ, Dept Phys, Manhattan, KS 66506 USA.
RP Lin, XM (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM xmlin@anl.gov; bmlaw@phys.ksu.edu
RI Sun, Yugang /A-3683-2010; Bresme, Fernando/A-9542-2009
OI Sun, Yugang /0000-0001-6351-6977;
NR 29
TC 1
Z9 1
U1 3
U2 37
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 72
BP 13725
EP 13730
DI 10.1039/c5cc90369f
PG 6
WC Chemistry, Multidisciplinary
SC Chemistry
GA CP8AQ
UT WOS:000360113100001
PM 26281789
ER
PT J
AU Villa, A
Schiavoni, M
Chan-Thaw, CE
Fulvio, PF
Mayes, RT
Dai, S
More, KL
Veith, GM
Prati, L
AF Villa, Alberto
Schiavoni, Marco
Chan-Thaw, Carine E.
Fulvio, Pasquale F.
Mayes, Richard T.
Dai, Sheng
More, Karren L.
Veith, Gabriel M.
Prati, Laura
TI Acid-Functionalized Mesoporous Carbon: An Efficient Support for
Ruthenium-Catalyzed gamma-Valerolactone Production
SO CHEMSUSCHEM
LA English
DT Article
DE carbon; hydrogenation; mesoporous materials; ruthenium; supported
catalysts
ID LEVULINIC ACID; ONE-POT; HETEROGENEOUS CATALYSTS; TRANSPORTATION FUELS;
NITROGEN ADSORPTION; CONVERSION; BIOMASS; HYDROGENATION; PLATFORM;
NANOPARTICLES
AB The hydrogenation of levulinic acid has been studied using Ru supported on ordered mesoporous carbons (OMCs) prepared by soft-templating. P- and S-containing acid groups were introduced by postsynthetic functionalization before the addition of 1% Ru by incipient wetness impregnation. These functionalities and the reaction conditions mediate the activity and selectivity of the levulinic acid hydrogenation. The presence of S-containing groups (Ru/OMC-S and Ru/OMC-P/S) deactivates the Ru catalysts strongly, whereas the presence of P-containing groups (Ru/OMC-P) enhances the activity compared to that of pristine Ru/OMC. Under mild conditions (70 degrees C and 7 bar H-2) the catalyst shows high selectivity to gamma-valerolactone (GVL; > 95%) and high stability on recycling. However, under more severe conditions (200 degrees C and p(H2) = 40 bar) Ru/OMC-P is particularly able to promote GVL ring-opening and the consecutive hydrogenation to pentanoic acid.
C1 [Villa, Alberto; Schiavoni, Marco; Chan-Thaw, Carine E.; Prati, Laura] Univ Milan, Dipartimento Chim, I-20133 Milan, Italy.
[Fulvio, Pasquale F.; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Fulvio, Pasquale F.; Mayes, Richard T.] Univ Puerto Rico, Dept Chem, San Juan, PR 00931 USA.
[Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
[More, Karren L.; Veith, Gabriel M.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
RP Prati, L (reprint author), Univ Milan, Dipartimento Chim, Via Golgi 19, I-20133 Milan, Italy.
EM laura.prati@unimi.it
RI More, Karren/A-8097-2016; Dai, Sheng/K-8411-2015; Villa,
Alberto/H-7355-2013; Prati, Laura/Q-3970-2016; Chan-Thaw, Carine
/O-9785-2014; Mayes, Richard/G-1499-2016; Schiavoni, Marco/K-3925-2015
OI More, Karren/0000-0001-5223-9097; Dai, Sheng/0000-0002-8046-3931; Villa,
Alberto/0000-0001-8656-6256; Prati, Laura/0000-0002-8227-9505;
Chan-Thaw, Carine /0000-0002-7330-9629; Mayes,
Richard/0000-0002-7457-3261; Schiavoni, Marco/0000-0003-0943-9733
FU Materials Sciences and Engineering Division, Office of Basic Energy
Sciences, U.S. Department of Energy under contract with UT-Battelle, LLC
FX A portion of this research (XPS, OMC synthesis, BET) was supported by
the Materials Sciences and Engineering Division, Office of Basic Energy
Sciences, U.S. Department of Energy under contract with UT-Battelle, LLC
(P.F.F., G.M.V.).
NR 38
TC 7
Z9 7
U1 8
U2 47
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1864-5631
EI 1864-564X
J9 CHEMSUSCHEM
JI ChemSusChem
PY 2015
VL 8
IS 15
BP 2520
EP 2528
DI 10.1002/cssc.201500331
PG 9
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CP7TY
UT WOS:000360092400011
PM 26089180
ER
PT J
AU Sun, SW
Yin, YF
Wan, N
Wu, Q
Zhang, XP
Pan, D
Bai, Y
Lu, X
AF Sun, Shuwei
Yin, Yanfeng
Wan, Ning
Wu, Qing
Zhang, Xiaoping
Pan, Du
Bai, Ying
Lu, Xia
TI AlF3 Surface-Coated Li[Li0.2Ni0.17Co0.07Mn0.56]O-2 Nanoparticles with
Superior Electrochemical Performance for Lithium-Ion Batteries
SO CHEMSUSCHEM
LA English
DT Article
DE batteries; fluorides; nanoparticles; sol-gel processes; surface analysis
ID SOLID-SOLUTION CATHODES; SECONDARY BATTERIES; COMPOSITE CATHODE; CYCLING
STABILITY; LICOO2 CATHODE; HIGH-CAPACITY; LI; ELECTRODES; IMPROVEMENT;
OXIDE
AB Li-rich layered cathode materials have already drawn considerable attention owing to their high capacity performance for Li-ion batteries (LIBs). In this work, layered Li-rich Li[Li0.2Ni0.17Co0.07Mn0.56]O-2 nanoparticles are surface-modified with AlF3 through a facile chemical deposition method. The AlF3 surface layers have little impact on the structure of the material and act as buffers to prevent the direct contact of the electrode with the electrolyte; thus, they enhance the electrochemical performance significantly. The 3 wt% AlF3-coated Li-rich electrode exhibits the best cycling capability and has a considerably enhanced capacity retention of 83.1% after 50 cycles. Moreover, the rate performance and thermal stability of the 3 wt% AlF3-coated electrode are also clearly improved. Surface analysis indicates that the AlF3 coating layer can largely suppress the undesirable growth of solid electrolyte interphase (SEI) film and, therefore, stabilizes the structure upon cycling.
C1 [Sun, Shuwei; Yin, Yanfeng; Wan, Ning; Wu, Qing; Zhang, Xiaoping; Pan, Du; Bai, Ying] Henan Univ, Key Lab Photovolta Mat Henan Prov, Kaifeng 475004, Peoples R China.
[Sun, Shuwei; Yin, Yanfeng; Wan, Ning; Wu, Qing; Zhang, Xiaoping; Pan, Du; Bai, Ying] Henan Univ, Sch Phys & Elect, Kaifeng 475004, Peoples R China.
[Bai, Ying] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Lu, Xia] McGill Univ, Mat Engn, Montreal, PQ H3A 0C5, Canada.
RP Bai, Y (reprint author), Henan Univ, Key Lab Photovolta Mat Henan Prov, Kaifeng 475004, Peoples R China.
EM ybai@henu.edu.cn; xia.lu@mail.mcgill.ca
RI Lu, Xia/A-7848-2012
OI Lu, Xia/0000-0003-3504-9069
FU National Natural Science Foundation of China [50902044]; 863 Program of
China [2015AA034201]; Program for Innovative Research Team in Science
and Technology in University of Henan Province (IRTSTHN)
[2012IRTSTHN004]; Innovation Scientists and Technicians Troop
Construction Projects of Henan Province [124200510004]; State
Scholarship Fund from China Scholarship Council
FX This work was supported by the National Natural Science Foundation of
China (50902044), the 863 Program of China (2015AA034201), the Program
for Innovative Research Team in Science and Technology in University of
Henan Province (IRTSTHN) (2012IRTSTHN004), the Innovation Scientists and
Technicians Troop Construction Projects of Henan Province
(124200510004), and the State Scholarship Fund from China Scholarship
Council.
NR 58
TC 12
Z9 12
U1 10
U2 72
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1864-5631
EI 1864-564X
J9 CHEMSUSCHEM
JI ChemSusChem
PY 2015
VL 8
IS 15
BP 2544
EP 2550
DI 10.1002/cssc.201500143
PG 7
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CP7TY
UT WOS:000360092400014
PM 26105748
ER
PT J
AU Sreekumar, S
Balakrishnan, M
Goulas, K
Gunbas, G
Gokhale, AA
Louie, L
Grippo, A
Scown, CD
Bell, AT
Toste, FD
AF Sreekumar, Sanil
Balakrishnan, Madhesan
Goulas, Konstantinos
Gunbas, Gorkem
Gokhale, Amit A.
Louie, Lin
Grippo, Adam
Scown, Corinne D.
Bell, Alexis T.
Toste, F. Dean
TI Upgrading Lignocellulosic Products to Drop-In Biofuels via
Dehydrogenative Cross-Coupling and Hydrodeoxygenation Sequence
SO CHEMSUSCHEM
LA English
DT Article
ID OXORHENIUM-CATALYZED DEOXYDEHYDRATION; HIGHER ALCOHOLS; BIOMASS; FUELS;
CHEMICALS; PLATFORM; ALKANES; FERMENTATION; DERIVATIVES; CHEMISTRY
AB Life-cycle analysis (LCA) allows the scientific community to identify the sources of greenhouse gas (GHG) emissions of novel routes to produce renewable fuels. Herein, we integrate LCA into our investigations of a new route to produce drop-in diesel/jet fuel by combining furfural, obtained from the catalytic dehydration of lignocellulosic pentose sugars, with alcohols that can be derived from a variety of bio- or petroleum-based feedstocks. As a key innovation, we developed recyclable transition-metal-free hydrotalcite catalysts to promote the dehydrogenative cross-coupling reaction of furfural and alcohols to give high molecular weight adducts via a transfer hydrogenation- aldol condensation pathway. Subsequent hydrodeoxygenation of adducts over Pt/NbOPO4 yields alkanes. Implemented in a Brazilian sugarcane biorefinery such a process could result in a 53-79% reduction in life-cycle GHG emissions relative to conventional petroleum fuels and provide a sustainable source of low carbon diesel/jet fuel.
C1 [Sreekumar, Sanil; Balakrishnan, Madhesan; Goulas, Konstantinos; Gunbas, Gorkem; Louie, Lin; Grippo, Adam; Bell, Alexis T.; Toste, F. Dean] Univ Calif Berkeley, Coll Chem, Berkeley, CA 94720 USA.
[Gokhale, Amit A.] BP North Amer Inc, Berkeley, CA 94720 USA.
[Scown, Corinne D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Anal & Environm Impacts Div, Berkeley, CA 94720 USA.
RP Scown, CD (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Anal & Environm Impacts Div, Berkeley, CA 94720 USA.
EM cdscown@lbl.gov; alexbell@berkeley.edu; fdtoste@berkeley.edu
RI Scown, Corinne/D-1253-2013; gunbas, gorkem/I-8975-2016;
OI Goulas, Konstantinos/0000-0001-8306-2888; Bell,
Alexis/0000-0002-5738-4645
FU Energy Biosciences Institute (EBI)
FX This work was financially supported by Energy Biosciences Institute
(EBI).
NR 38
TC 6
Z9 6
U1 11
U2 68
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA BOSCHSTRASSE 12, D-69469 WEINHEIM, GERMANY
SN 1864-5631
EI 1864-564X
J9 CHEMSUSCHEM
JI ChemSusChem
PY 2015
VL 8
IS 16
BP 2609
EP 2614
DI 10.1002/cssc.201500754
PG 6
WC Chemistry, Multidisciplinary; GREEN & SUSTAINABLE SCIENCE & TECHNOLOGY
SC Chemistry; Science & Technology - Other Topics
GA CQ0UE
UT WOS:000360312000003
PM 26216783
ER
PT J
AU Kaye, J
Lin, L
Yang, C
AF Kaye, Jason
Lin, Lin
Yang, Chao
TI A POSTERIORI ERROR ESTIMATOR FOR ADAPTIVE LOCAL BASIS FUNCTIONS TO SOLVE
KOHN-SHAM DENSITY FUNCTIONAL THEORY
SO COMMUNICATIONS IN MATHEMATICAL SCIENCES
LA English
DT Article
DE Kohn-Sham density functional theory; a posteriori error estimator;
adaptive local basis function; discontinuous Galerkin method
ID DISCONTINUOUS GALERKIN METHODS; FINITE-ELEMENT-METHOD;
ELECTRONIC-STRUCTURE CALCULATIONS; ELLIPTIC PROBLEMS; EIGENVALUE
PROBLEMS; APPROXIMATIONS; PSEUDOPOTENTIALS; PENALTY; ROBUST; GAS
AB Kohn-Sham density functional theory is one of the most widely used electronic structure theories. The recently developed adaptive local basis functions form an accurate and systematically improvable basis set for solving Kohn-Sham density functional theory using discontinuous Galerkin methods, requiring a small number of basis functions per atom. In this paper, we develop residual-based, a posteriori error estimates for the adaptive local basis approach, which can be used to guide non-uniform basis refinement for highly inhomogeneous systems such as surfaces and large molecules. The adaptive local basis functions are non-polynomial basis functions, and standard a posteriori error estimates for hp-refinement using polynomial basis functions do not directly apply. We generalize the error estimates for hp-refinement to non-polynomial basis functions. We demonstrate the practical use of the a posteriori error estimator in performing three-dimensional Kohn-Sham density functional theory calculations for quasi-2D aluminum surfaces and a single-layer graphene oxide system in water.
C1 [Kaye, Jason] NYU, Courant Inst Math Sci, New York, NY 10012 USA.
[Lin, Lin] Univ Calif Berkeley, Dept Math, Berkeley, CA 94720 USA.
[Lin, Lin; Yang, Chao] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Computat Res Div, Berkeley, CA 94720 USA.
RP Kaye, J (reprint author), NYU, Courant Inst Math Sci, 251 Mercer St, New York, NY 10012 USA.
EM jkaye@cims.nyu.edu; linlin@math.berkeley.edu; cyang@lbl.gov
FU Science Undergraduate Laboratory Internship (SULI) program of Lawrence
Berkeley National Laboratory; Laboratory Directed Research and
Development Program of Lawrence Berkeley National Laboratory under the
U.S. Department of Energy [DE-AC02-05CH11231]; Scientific Discovery
through Advanced Computing (SciDAC) program - U.S. Department of Energy,
Office of Science, Advanced Scientific Computing Research, and Basic
Energy Sciences
FX This work was partially supported by the Science Undergraduate
Laboratory Internship (SULI) program of Lawrence Berkeley National
Laboratory (J. K.), by the Laboratory Directed Research and Development
Program of Lawrence Berkeley National Laboratory under the U.S.
Department of Energy contract number DE-AC02-05CH11231, and by the
Scientific Discovery through Advanced Computing (SciDAC) program funded
by U.S. Department of Energy, Office of Science, Advanced Scientific
Computing Research, and Basic Energy Sciences (L. L. and C. Y.). We are
grateful to Roberto Car and Limin Liu for providing the atomic
configuration of the graphene oxide in water. We would also like to
thank Eric Cances, Yvon Maday, and Benjamin Stamm for helpful
discussions.
NR 44
TC 3
Z9 3
U1 1
U2 2
PU INT PRESS BOSTON, INC
PI SOMERVILLE
PA PO BOX 43502, SOMERVILLE, MA 02143 USA
SN 1539-6746
J9 COMMUN MATH SCI
JI Commun. Math. Sci.
PY 2015
VL 13
IS 7
BP 1741
EP 1773
PG 33
WC Mathematics, Applied
SC Mathematics
GA CQ4GH
UT WOS:000360562000005
ER
PT J
AU Zhou, Y
Hejazi, M
Smith, S
Edmonds, J
Li, H
Clarke, L
Calvin, K
Thomson, A
AF Zhou, Y.
Hejazi, M.
Smith, S.
Edmonds, J.
Li, H.
Clarke, L.
Calvin, K.
Thomson, A.
TI A comprehensive view of global potential for hydro-generated electricity
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Review
ID CLIMATE-CHANGE; INTEGRATED ASSESSMENT; RENEWABLE ENERGY; TRANSPORTATION;
NIGHTLIGHTS; RESOURCES; FRAMEWORK; IMPACTS; LEVEL; MODEL
AB In this study, we assess global hydropower potential using runoff and stream flow data, along with turbine technology performance, cost assumptions, and consideration of protected areas. The results provide the first comprehensive quantification of global hydropower potential including gross, technical, economic, and exploitable estimates. Total global potential of gross, technical, economic, and exploitable hydropower are estimated to be approximately 128, 26, 21, and 16 petawatt hours per year, respectively. The economic and exploitable potential of hydropower are calculated at less than 9 cents per kW h. We find that hydropower has the potential to supply a significant portion of world energy needs, although this potential varies substantially by region. Globally, exploitable hydropower potential is comparable to total electricity demand in 2005. Hydropower plays different roles in each country owing to regional variation in potential relative to electricity demand. In some countries such as the Congo, there is sufficient hydropower potential (410 times) to meet all electricity demands, while in other countries such as United Kingdom, hydropower potential can only accommodate a small portion (<3%) of total demand. A sensitivity analysis indicates that hydropower estimates are sensitive to a number of parameters: design flow (varying by -10% to + 0% at less than 9 cents per kW h), cost assumptions (by -35% to +12%), turbine efficiency (by -40% to +20%), stream flow (by -35% to +35%), fixed charge rate (by -15% to 10%), and protected land (by -15% to 20%). This sensitivity analysis emphasizes the reliable role of hydropower for future energy systems, when compared to other renewable energy resources with larger uncertainty in their future potentials.
C1 [Zhou, Y.; Hejazi, M.; Smith, S.; Edmonds, J.; Clarke, L.; Calvin, K.; Thomson, A.] Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA.
[Li, H.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Zhou, Y (reprint author), Pacific NW Natl Lab, Joint Global Change Res Inst, College Pk, MD 20740 USA.
EM yuyu.zhou@pnnl.gov
RI Li, Hong-Yi/C-9143-2014
OI Li, Hong-Yi/0000-0001-5690-3610
FU U.S. Department of Energy, Office of Science, Biological and
Environmental Research as part of the Earth System Modeling and
Integrated Assessment Research programs; DOE by Battelle Memorial
Institute [DE-AC05-76RL01830]
FX This research is based on work supported by the U.S. Department of
Energy, Office of Science, Biological and Environmental Research as part
of the Earth System Modeling and Integrated Assessment Research
programs. The Pacific Northwest National Laboratory is operated for DOE
by Battelle Memorial Institute under contract DE-AC05-76RL01830. We
thank the many colleagues and organizations that shared data used in
this project.
NR 50
TC 6
Z9 6
U1 8
U2 21
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 9
BP 2622
EP 2633
DI 10.1039/c5ee00888c
PG 12
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CQ2UG
UT WOS:000360456600005
ER
PT J
AU Luterbacher, JS
Azarpira, A
Motagamwala, AH
Lu, FC
Ralph, J
Dumesic, JA
AF Luterbacher, Jeremy S.
Azarpira, Ali
Motagamwala, Ali H.
Lu, Fachuang
Ralph, John
Dumesic, James A.
TI Lignin monomer production integrated into the gamma-valerolactone sugar
platform
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID LIGNOCELLULOSIC BIOMASS; PROCESS DESIGN; ACETIC-ACID; WOOD; HYDROLYSIS;
CONVERSION; CATALYSTS; DEPOLYMERIZATION; MONOSACCHARIDES; HYDROGENOLYSIS
AB We demonstrate an experimental approach for upgrading lignin that has been isolated from corn stover via biomass fractionation using c-valerolactone (GVL) as a solvent. This GVL-based approach can be used in parallel with lignin upgrading to produce soluble carbohydrates at high yields (>= 70%) from biomass without the use of enzymes, ionic liquids, or concentrated acids. The lignin was isolated after an initial hydrolysis step in which corn stover was treated in a high-solids batch reactor at 393 K for 30 min in a solvent mixture consisting of 80 wt% GVL and 20 wt% water. Lignin was isolated by precipitation in water and characterized by 2D HSQC NMR, showing that the extracted lignin was similar to native lignin, which can be attributed to the low acid level and the low extraction temperatures that are achievable using GVL as a solvent. This lignin was upgraded using a two-stage hydrogenolysis process over a Ru/C catalyst. The isolated lignin was first dissolved to form a mixture of 10% lignin, 80% THF, 8.5% H3PO4 and 1.5% H2O, and treated at 423 K under hydrogen. The THF was removed by evaporation and replaced with heptane, forming a biphasic mixture. This mixture was then treated at 523 K in the presence of Ru/C and H-2. The resulting heptane phase contained soluble lignin-derived monomers corresponding to 38% of the carbon in the original lignin. By adding 5% methanol during the second catalytic step, we produced additional monomers containing methyl esters and increased carbon yields to 48%. This increase in yield can be attributed to stabilization of carboxylic acid intermediates by esterification. The yield reported here is comparable to yields obtained with native lignin and is much higher than yields obtained with lignin isolated by other processes. These results suggest that GVL-based biomass fractionation could facilitate the integrated conversion of all three biomass fractions.
C1 [Luterbacher, Jeremy S.; Motagamwala, Ali H.; Dumesic, James A.] Univ Wisconsin, Dept Chem & Biol Engn, Madison, WI 53706 USA.
[Luterbacher, Jeremy S.; Azarpira, Ali; Motagamwala, Ali H.; Lu, Fachuang; Ralph, John; Dumesic, James A.] Wisconsin Energy Inst, Great Lakes Bioenergy Res Ctr, Madison, WI 53726 USA.
[Lu, Fachuang; Ralph, John] Univ Wisconsin, Dept Biochem, Madison, WI 53706 USA.
RP Luterbacher, JS (reprint author), Ecole Polytech Fed Lausanne, Lab Sustainable & Catalyt Proc, Inst Chem Sci & Engn, Lausanne, Switzerland.
EM dumesic@engr.wisc.edu
OI Luterbacher, Jeremy/0000-0002-0967-0583
FU U.S. Department of Energy's Great Lakes Bioenergy Research Center (DOE
BER Office of Science) [DE-FC02-07ER64494]
FX This work was funded by the U.S. Department of Energy's Great Lakes
Bioenergy Research Center (DOE BER Office of Science DE-FC02-07ER64494).
We thank Leonardo Sousa and Bruce Dale from Michigan State University
(Lansing, MI) for providing us with ethanol soluble lignin from liquid
ammonia pretreatment.
NR 37
TC 24
Z9 24
U1 24
U2 102
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 9
BP 2657
EP 2663
DI 10.1039/c5ee01322d
PG 7
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CQ2UG
UT WOS:000360456600010
ER
PT J
AU Wang, XF
Gao, YR
Shen, X
Li, YJ
Kong, QY
Lee, SS
Wang, ZX
Yu, R
Hu, YS
Chen, LQ
AF Wang, Xuefeng
Gao, Yurui
Shen, Xi
Li, Yejing
Kong, Qingyu
Lee, Sungsik
Wang, Zhaoxiang
Yu, Richeng
Hu, Yong-Sheng
Chen, Liquan
TI Anti-P-2 structured Na0.5NbO2 and its negative strain effect
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID SODIUM-ION BATTERIES; POSITIVE-ELECTRODE MATERIALS; SECONDARY LITHIUM
CELLS; CATHODE MATERIALS; ENERGY-STORAGE; LI-ION; SUPERCONDUCTIVITY;
LIXNBO2; CHALLENGES; NAXNBO2
AB Layer-structured oxides are studied for their essential roles in various applications (e.g. high-energy batteries and superconductors) due to their distinctive physical structures and chemical properties. Most of the layered A(x)MO(2) (A = alkali ions, M = transition metals) are composed of MO6 octahedra and various A coordination polyhedra such as octahedra (O), tetrahedra (T) or trigonal prisms (P). Herein, we report a new layered oxide material, anti-P2 Na0.5NbO2, which is composed of NbO6 trigonal prisms and NaO6 octahedra. Its lattice shrinks as sodium (Na) ions are intercalated in it and expands when the ions are deintercalated (a negative volume or strain effect). Analysis by X-ray absorption spectroscopy and density functional theory (DFT) calculations indicates that the negative volume effect is mainly a result of the enhanced interlayer (Na-O) interaction and the weakened Nb-Nb and Nb-O bonding in the O-Nb-O slab upon Na intercalation. Moreover, Na0.5NbO2 exhibits high structural stability, a long cycle life and prominent rate performance for Na-ion batteries. These distinctive features make Na0.5NbO2 an ideal "volume buffer" to compensate for positive-strain electrode materials. These findings will arouse great interest in anti-P2 layered oxides for materials science and applications, and enrich the understanding of novel negative-strain materials for energy storage either as excellent independent active electrode materials or as volume buffers for constructing long-life composite electrodes made of positive-strain materials.
C1 [Wang, Xuefeng; Gao, Yurui; Li, Yejing; Wang, Zhaoxiang; Hu, Yong-Sheng; Chen, Liquan] Chinese Acad Sci, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices, Beijing Natl Lab Condensed Matter Phys,Inst Phys, Beijing 100190, Peoples R China.
[Shen, Xi; Yu, Richeng] Chinese Acad Sci, Lab Adv Mat & Elect Microscopy, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China.
[Kong, Qingyu; Lee, Sungsik] Argonne Natl Lab, Xray Sci Div, Argonne, IL 60439 USA.
RP Wang, ZX (reprint author), Chinese Acad Sci, Key Lab Renewable Energy, Beijing Key Lab New Energy Mat & Devices, Beijing Natl Lab Condensed Matter Phys,Inst Phys, POB 603, Beijing 100190, Peoples R China.
EM zxwang@iphy.ac.cn
RI Hu, Yong-Sheng/H-1177-2011
OI Hu, Yong-Sheng/0000-0002-8430-6474
FU National 973 Program of China [2015CB251100, 2012CB932302]; National
Natural Science Foundation of China (NSFC) [51372268, 11234013]
FX This work was financially supported by the National 973 Program of China
(Grant No. 2015CB251100 and 2012CB932302) and the National Natural
Science Foundation of China (NSFC No. 51372268 and 11234013).
NR 50
TC 3
Z9 3
U1 16
U2 87
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 9
BP 2753
EP 2759
DI 10.1039/c5ee01745a
PG 7
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CQ2UG
UT WOS:000360456600021
ER
PT J
AU Singh, MR
Papadantonakis, K
Xiang, CX
Lewis, NS
AF Singh, Meenesh R.
Papadantonakis, Kimberly
Xiang, Chengxiang
Lewis, Nathan S.
TI An electrochemical engineering assessment of the operational conditions
and constraints for solar-driven water-splitting systems at near-neutral
pH
SO ENERGY & ENVIRONMENTAL SCIENCE
LA English
DT Article
ID INTEGRATED PHOTOELECTROLYSIS SYSTEM; EARTH-ABUNDANT CATALYSTS;
HYDROGEN-PRODUCTION; POLYMER ELECTROLYTE; OXYGEN EVOLUTION; THIN-FILM;
EFFICIENCY; PERFORMANCE; DESIGN; PHOTOLYSIS
AB The solution transport losses in a one-dimensional solar-driven water-splitting cell that operates in either concentrated acid, dilute acid, or buffered near-neutral pH electrolytes have been evaluated using a mathematical model that accounts for diffusion, migration and convective transport, as well as for bulk electrochemical reactions in the electrolyte. The Ohmic resistance loss, the Nernstian potential loss associated with pH gradients at the surface of the electrode, and electrodialysis in different electrolytes were assessed quantitatively in a stagnant cell as well as in a bubble-convected cell, in which convective mixing occurred due to product-gas evolution. In a stagnant cell that did not have convective mixing, small limiting current densities (<3 mA cm(-2)) and significant polarization losses derived from pH gradients were present in dilute acid as well as in near-neutral pH buffered electrolytes. In contrast, bubble-convected cells exhibited a significant increase in the limiting current density, and a significant reduction of the concentration overpotentials. In a bubble-convected cell, minimal solution transport losses were present in membrane-free cells, in either buffered electrolytes or in unbuffered solutions with pH <= 1. However, membrane-free cells lack a mechanism for product-gas separation, presenting significant practical and engineering impediments to the deployment of such systems. To produce an intrinsically safe cell, an ion-exchange membrane was incorporated into the cell. The accompanying solution losses, especially the pH gradients at the electrode surfaces, were modeled and simulated for such a system. Hence this work describes the general conditions under which intrinsically safe, efficient solar-driven water-splitting cells can be operated.
C1 [Singh, Meenesh R.] Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
[Papadantonakis, Kimberly; Xiang, Chengxiang; Lewis, Nathan S.] CALTECH, Joint Ctr Artificial Photosynthesis, Pasadena, CA 91125 USA.
[Lewis, Nathan S.] CALTECH, Div Chem & Chem Engn, Pasadena, CA 91125 USA.
RP Singh, MR (reprint author), Lawrence Berkeley Natl Lab, Joint Ctr Artificial Photosynth, Berkeley, CA 94720 USA.
EM cxx@caltech.edu; nslewis@caltech.edu
OI Singh, Meenesh/0000-0002-3638-8866
FU Office of Science of the U.S. Department of Energy [DE-SC0004993]
FX This material is based on work performed by the Joint Center for
Artificial Photosynthesis, a DOE Energy Innovation Hub, supported
through the Office of Science of the U.S. Department of Energy under
Award number DE-SC0004993.
NR 31
TC 20
Z9 20
U1 7
U2 40
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1754-5692
EI 1754-5706
J9 ENERG ENVIRON SCI
JI Energy Environ. Sci.
PY 2015
VL 8
IS 9
BP 2760
EP 2767
DI 10.1039/c5ee01721a
PG 8
WC Chemistry, Multidisciplinary; Energy & Fuels; Engineering, Chemical;
Environmental Sciences
SC Chemistry; Energy & Fuels; Engineering; Environmental Sciences & Ecology
GA CQ2UG
UT WOS:000360456600022
ER
PT J
AU Blouin, N
Prochnik, S
Gantt, E
Redmond, S
Lindquist, E
Grossman, A
Stiller, JW
Schmutz, J
Jenkins, J
Barry, K
Brawley, SH
AF Blouin, Nicolas
Prochnik, Simon
Gantt, Elisabeth
Redmond, Sarah
Lindquist, Erika
Grossman, Arthur
Stiller, John W.
Schmutz, Jeremy
Jenkins, Jerry
Barry, Kerrie
Brawley, Susan H.
TI THE PORPHYRA UMBILICALIS GENOME: STUDIES ON THE PATH FROM GENOME TO
GROCERY STORE
SO EUROPEAN JOURNAL OF PHYCOLOGY
LA English
DT Meeting Abstract
C1 [Blouin, Nicolas] Univ Rhode Isl, Dept Biol Sci, Kingston, RI 02881 USA.
[Prochnik, Simon; Lindquist, Erika; Schmutz, Jeremy; Jenkins, Jerry; Barry, Kerrie] US DOE, Joint Genome Inst, Walnut Creek, CA 94598 USA.
[Gantt, Elisabeth] Univ Maryland, Dept Cell Biol & Mol Genet, College Pk, MD 20740 USA.
[Redmond, Sarah] Maine Sea Grant Coll Program, Orono, ME 04469 USA.
[Grossman, Arthur] Carnegie Inst Sci, Dept Plant Biol, Stanford, CA 94305 USA.
[Stiller, John W.] E Carolina Univ, Dept Biol, Greenville, NC 27858 USA.
[Brawley, Susan H.] Univ Maine, Sch Marine Sci, Orono, ME 04469 USA.
EM nblouin@uri.edu; seprochnik@lbl.gov; egantt@umd.edu;
sarah.redmond@maine.edu; EALindquist@lbl.gov; arthurg@stanford.edu;
stillerj@ecu.edu; JJSchmutz@lbl.gov; jjenkins@hudsonalpha.org;
KWBarry@lbl.gov; brawley@maine.edu
RI Schmutz, Jeremy/N-3173-2013
OI Schmutz, Jeremy/0000-0001-8062-9172
NR 0
TC 0
Z9 0
U1 1
U2 3
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0967-0262
EI 1469-4433
J9 EUR J PHYCOL
JI Eur. J. Phycol.
PY 2015
VL 50
SU 1
MA 13KN.1
BP 102
EP 102
PG 1
WC Plant Sciences; Marine & Freshwater Biology
SC Plant Sciences; Marine & Freshwater Biology
GA CP9VX
UT WOS:000360244400169
ER
PT S
AU Vineyard, CM
Verzi, SJ
James, CD
Aimone, JB
Heileman, GL
AF Vineyard, Craig M.
Verzi, Stephen J.
James, Conrad D.
Aimone, James B.
Heileman, Gregory L.
BE Roy, A
Angelov, P
Alimi, A
Venayagamoorthy, K
Trafalis, T
TI MapReduce SVM Game
SO INNS CONFERENCE ON BIG DATA 2015 PROGRAM
SE Procedia Computer Science
LA English
DT Proceedings Paper
CT INNS Conference on Big Data
CY AUG 08-10, 2015
CL San Francisco, CA
SP INNS
DE Support vector machine; Game theory; Machine learning; MapReduce
AB Despite technological advances making computing devices faster, smaller, and more prevalent in today's age, data generation and collection has outpaced data processing capabilities. Simply having more compute platforms does not provide a means of addressing challenging problems in the big data era. Rather, alternative processing approaches are needed and the application of machine learning to big data is hugely important. The MapReduce programming paradigm is an alternative to conventional supercomputing approaches, and requires less stringent data passing constrained problem decompositions. Rather, MapReduce relies upon defining a means of partitioning the desired problem so that subsets may be computed independently and recombined to yield the net desired result. However, not all machine learning algorithms are amenable to such an approach. Game-theoretic algorithms are often innately distributed, consisting of local interactions between players without requiring a central authority and are iterative by nature rather than requiring extensive retraining. Effectively, a game-theoretic approach to machine learning is well suited for the MapReduce paradigm and provides a novel, alternative new perspective to addressing the big data problem. In this paper we present a variant of our Support Vector Machine (SVM) Game classifier which may be used in a distributed manner, and show an illustrative example of applying this algorithm.
C1 [Vineyard, Craig M.; Verzi, Stephen J.; James, Conrad D.; Aimone, James B.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Vineyard, Craig M.; Verzi, Stephen J.; Heileman, Gregory L.] Univ New Mexico, Dept Elect & Comp Engn, Albuquerque, NM 87131 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 18
TC 1
Z9 1
U1 1
U2 3
PU ELSEVIER SCIENCE BV
PI AMSTERDAM
PA SARA BURGERHARTSTRAAT 25, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
SN 1877-0509
J9 PROCEDIA COMPUT SCI
PY 2015
VL 53
BP 298
EP 307
DI 10.1016/j.procs.2015.07.307
PG 10
WC Computer Science, Theory & Methods
SC Computer Science
GA BD3YI
UT WOS:000360311000035
ER
PT J
AU Schulze, MC
Scott, BL
Chavez, DE
AF Schulze, M. C.
Scott, B. L.
Chavez, D. E.
TI A high density pyrazolo-triazine explosive (PTX)
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ENERGETIC MATERIALS; HYDROGEN; NITROPYRAZOLES
AB The fused-ring heterocycle 4-amino-3,7,8-trinitropyrazolo-[5,1-c] [1,2,4] triazine (PTX) has promising explosive properties. The Cheetah thermochemical code used its calculated standard enthalpy of formation and its measured crystal density of 1.946 g cm(-3) to predict HMX-like explosive performance, while measurements of its thermal stability, sensitivity to impact, friction, and spark showed greater safety margins.
C1 [Schulze, M. C.; Chavez, D. E.] Los Alamos Natl Lab, High Explos Sci & Technol M 7, Los Alamos, NM 87544 USA.
[Scott, B. L.] Los Alamos Natl Lab, Mat Synth & Integrated Devices MPA 11, Los Alamos, NM 87544 USA.
RP Chavez, DE (reprint author), Los Alamos Natl Lab, High Explos Sci & Technol M 7, POB 1663, Los Alamos, NM 87544 USA.
EM dechavez@lanl.gov
RI Scott, Brian/D-8995-2017
OI Scott, Brian/0000-0003-0468-5396
NR 21
TC 11
Z9 11
U1 1
U2 11
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 2015
VL 3
IS 35
BP 17963
EP 17965
DI 10.1039/c5ta05291b
PG 3
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CP8CB
UT WOS:000360117600007
ER
PT J
AU Kirshenbaum, KC
Bock, DC
Zhong, Z
Marschilok, AC
Takeuchi, KJ
Takeuchi, ES
AF Kirshenbaum, Kevin C.
Bock, David C.
Zhong, Zhong
Marschilok, Amy C.
Takeuchi, Kenneth J.
Takeuchi, Esther S.
TI Electrochemical reduction of Ag2VP2O8 composite electrodes visualized
via in situ energy dispersive X-ray diffraction (EDXRD): unexpected
conductive additive effects
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ABSORPTION SPECTROSCOPY; MECHANISTIC INSIGHTS; BATTERY CATHODES; ION
BATTERIES; CARBON-BLACK; PERFORMANCE; GRAPHITE; CELLS;
RECRYSTALLIZATION; NANOPARTICLES
AB In this study, we characterize the deposition of silver metal nanoparticles formed during discharge of Li/Ag2VP2O8 cells with composite cathodes containing conductive carbon additive. Using in situ energy dispersive X-ray diffraction (EDXRD) of an intact battery, the location and distribution of silver metal nanoparticles generated upon reduction-displacement deposition within an Ag2VP2O8 cathode containing a pre-existing percolation network can be observed for the first time. This study yielded unexpected results where higher rate initial discharge generated a more effective conductive matrix. This stands in contrast to cells with cathodes with no conductive additive where a low rate initial discharge proved more effective. These results provide evidence that using conductive additives in conjunction with an in situ reduction-displacement deposition of silver metal provides a path toward the ultimate goal of complete electrical contact and full utilization of all electroactive particles.
C1 [Kirshenbaum, Kevin C.; Zhong, Zhong; Takeuchi, Esther S.] Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA.
[Bock, David C.; Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Chem, Stony Brook, NY 11794 USA.
[Marschilok, Amy C.; Takeuchi, Kenneth J.; Takeuchi, Esther S.] SUNY Stony Brook, Dept Mat Sci & Engn, Stony Brook, NY 11794 USA.
RP Takeuchi, ES (reprint author), Brookhaven Natl Lab, Energy Sci Directorate, Upton, NY 11973 USA.
EM amy.marschilok@stonybrook.edu; kenneth.takeuchi.1@stonybrook.edu;
esther.takeuchi@stonybrook.edu
FU Center for Mesoscale Transport Properties, an Energy Frontier Research
Center; U.S. Department of Energy, Office of Science, Basic Energy
Sciences [DE-SC0012673]; DOE DE-AC02-98CH10886; Brookhaven National
Laboratory; Gertrude and Maurice Goldhaber Distinguished Fellowship
Program
FX This work was supported as part of the Center for Mesoscale Transport
Properties, an Energy Frontier Research Center supported by the U.S.
Department of Energy, Office of Science, Basic Energy Sciences, under
award #DE-SC0012673. Use of the National Synchrotron Light Source
beamlines X17B1 and X11A was supported by DOE contract
DE-AC02-98CH10886. K.C. Kirshenbaum acknowledges postdoctoral support
from Brookhaven National Laboratory and the Gertrude and Maurice
Goldhaber Distinguished Fellowship Program. We thank M. C. Croft for
helpful discussions and K. Pandya for assistance with XAS measurements.
NR 30
TC 8
Z9 8
U1 6
U2 16
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 2015
VL 3
IS 35
BP 18027
EP 18035
DI 10.1039/c5ta04523a
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CP8CB
UT WOS:000360117600016
ER
PT J
AU Patel, PP
Jampani, PH
Datta, MK
Velikokhatnyi, OI
Hong, DH
Poston, JA
Manivannan, A
Kumta, PN
AF Patel, Prasad Prakash
Jampani, Prashanth H.
Datta, Moni Kanchan
Velikokhatnyi, Oleg I.
Hong, Daeho
Poston, James A.
Manivannan, Ayyakkannu
Kumta, Prashant N.
TI WO3 based solid solution oxide - promising proton exchange membrane fuel
cell anode electro-catalyst
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; HYDROGEN OXIDATION;
CO-TOLERANCE; WATER ELECTROLYSIS; HIGH-PERFORMANCE; ELECTROCATALYSTS;
METHANOL; ELECTROOXIDATION; MO
AB There is a vital need to develop novel non-noble metals based electro-catalyst or reduced noble metal containing electro-catalyst with excellent electrochemical activity and stability fostering economic commercialization of proton exchange membrane fuel cells (PEMFCs). It is hence of paramount importance to identify and generate reduced noble metal containing electro-catalyst with high electrochemical active surface area, offering noble metal loadings in the ultra-low levels thus reducing the overall capital cost of PEMFCs. Using theoretical first principles d-band center calculations of tungsten trioxide (WO3) based electro-catalysts containing IrO2 as a solute for hydrogen oxidation reaction (HOR), we have identified, synthesized and experimentally demonstrated a highly active nanostructured (W1-xIrx)O-y (x = 0.2, 0.3; y = 2.7-2.8) electro-catalyst for HOR. Furthermore, experimental studies validate superior electrochemical activity of nanostructured (W0.7Ir0.3)O-y for HOR exhibiting improved/comparable stability/durability contrasted to pure WO3 nanoparticles (WO3-NPs), IrO2 nanoparticles (IrO2-NPs) as well as state of the art commercial 40% Pt/C system. Optimized composition of (W0.7Ir0.3)O-y was identified exhibiting similar to 33% higher and almost similar electro-catalytic activity for HOR compared to IrO2-NPs and commercial 40% Pt/C catalyst, respectively. Additionally, (W0.7Ir0.3)O-y showed significant enhancement in electrochemical activity for HOR compared to pure WO3-NPs. Long-term life cycle test of (W0.7Ir0.3)O-y for 24 h also showed comparable electrochemical stability/durability compared to that of 40% Pt/C and pure WO3-NPs. The results of half and full cell electrochemical characterization bode well with the theoretical first principles studies demonstrating the promise of the WO3 based solid solution electro-catalyst.
C1 [Patel, Prasad Prakash; Kumta, Prashant N.] Univ Pittsburgh, Dept Bioengn, Swanson Sch Engn, Dept Chem & Petr Engn, Pittsburgh, PA 15261 USA.
[Jampani, Prashanth H.; Datta, Moni Kanchan; Velikokhatnyi, Oleg I.; Hong, Daeho; Kumta, Prashant N.] Univ Pittsburgh, Swanson Sch Engn, Dept Bioengn, Pittsburgh, PA 15261 USA.
[Datta, Moni Kanchan; Velikokhatnyi, Oleg I.; Kumta, Prashant N.] Univ Pittsburgh, Ctr Complex Engn Multifunct Mat, Pittsburgh, PA 15261 USA.
[Poston, James A.; Manivannan, Ayyakkannu] Natl Energy Technol Lab, US Dept Energy, Morgantown, WV 26507 USA.
[Kumta, Prashant N.] Univ Pittsburgh, Swanson Sch Engn, Mech Engn & Mat Sci, Pittsburgh, PA 15261 USA.
RP Kumta, PN (reprint author), Univ Pittsburgh, Dept Bioengn, Swanson Sch Engn, Dept Chem & Petr Engn, 815C Benedum Hall,3700 OHara St, Pittsburgh, PA 15261 USA.
EM pkumta@pitt.edu
RI Jampani Hanumantha, Prashanth/A-9840-2013
OI Jampani Hanumantha, Prashanth/0000-0001-7159-1993
FU U.S. Department of Energy, Office of Basic Energy Sciences, Division of
Materials Sciences and Engineering [DE-SC0001531]; National Science
Foundation [CBET-0933141]
FX Research supported by the U.S. Department of Energy, Office of Basic
Energy Sciences, Division of Materials Sciences and Engineering under
Award DE-SC0001531 as well as in part by the National Science
Foundation, (Grant CBET-0933141). PNK acknowledges the Edward R.
Weidlein Chair Professorship funds and the Center for Complex Engineered
Multifunctional Materials (CCEMM) for procuring the electrochemical
equipment and facilities used in this research work.
NR 48
TC 2
Z9 2
U1 9
U2 25
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 2015
VL 3
IS 35
BP 18296
EP 18309
DI 10.1039/c5ta03792a
PG 14
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CP8CB
UT WOS:000360117600047
ER
PT J
AU Meng, FK
Hu, EY
Zhang, LH
Sasaki, K
Muckerman, JT
Fujita, E
AF Meng, Fanke
Hu, Enyuan
Zhang, Lihua
Sasaki, Kotaro
Muckerman, James T.
Fujita, Etsuko
TI Biomass-derived high-performance tungsten-based electrocatalysts on
graphene for hydrogen evolution
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID TRANSITION-METAL CARBIDES; WS2 NANOFLAKES; NANOPARTICLES; CATALYSIS;
EFFICIENT; SURFACES; OXIDE; COMPOSITES; NANOTUBES; OXIDATION
AB We report a new class of highly active and stable tungsten-based catalysts to replace noble metal materials for the hydrogen evolution reaction (HER) in an acidic electrolyte. The catalyst is produced by heating an earth-abundant and low-cost mixture of ammonium tungstate, soybean powder and graphene nanoplatelets (WSoyGnP). The catalyst compound consists of tungsten carbide (W2C and WC) and tungsten nitride (WN) nanoparticles decorated on graphene nanoplatelets. The catalyst demonstrates an overpotential (eta(10), the potential at a current density of 10 mA cm(-2)) of 0.105 V, which is the smallest among tungsten-based HER catalysts in acidic media. The coupling with graphene significantly reduces the charge transfer resistance and increases the active surface area of the product, which are favorable for enhancing the HER activity. Therefore, the approach of employing biomass and other less expensive materials as precursors for the production of catalysts with high HER activity provides a new path for the design and development of efficient catalysts for the hydrogen production industry.
C1 [Meng, Fanke; Hu, Enyuan; Sasaki, Kotaro; Muckerman, James T.; Fujita, Etsuko] Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
[Zhang, Lihua] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Sasaki, K (reprint author), Brookhaven Natl Lab, Dept Chem, Upton, NY 11973 USA.
EM ksasaki@bnl.gov; fujita@bnl.gov
RI Meng, Fanke /F-3978-2010; Hu, Enyuan/D-7492-2016; Meng,
Fanke/D-7395-2017
OI Hu, Enyuan/0000-0002-1881-4534; Meng, Fanke/0000-0001-7961-4248
FU U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences [DE-SC00112704]
FX The TEM/HRTEM studies were carried out at the Center for Functional
Nanomaterials, Brookhaven National Laboratory (BNL). The work at BNL was
carried out under contract DE-SC00112704 with the U.S. Department of
Energy, Office of Science, Office of Basic Energy Sciences.
NR 36
TC 10
Z9 10
U1 14
U2 76
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 2015
VL 3
IS 36
BP 18572
EP 18577
DI 10.1039/c5ta05589j
PG 6
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CQ3GR
UT WOS:000360490600030
ER
PT J
AU Goh, T
Huang, JS
Bartolome, B
Sfeir, MY
Vaisman, M
Lee, ML
Taylor, AD
AF Goh, Tenghooi
Huang, Jing-Shun
Bartolome, Benjamin
Sfeir, Matthew Y.
Vaisman, Michelle
Lee, Minjoo L.
Taylor, Andre D.
TI Panchromatic polymer-polymer ternary solar cells enhanced by Forster
resonance energy transfer and solvent vapor annealing
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID POWER-CONVERSION EFFICIENCY; ORGANIC PHOTOVOLTAIC CELLS; CHARGE-CARRIER
MOBILITY; OPEN-CIRCUIT VOLTAGE; FILL FACTOR; PHASE-SEPARATION; BUFFER
LAYER; PERFORMANCE; BLEND; MORPHOLOGY
AB Thanks to the bulk-heterojunction (BHJ) feature of polymer solar cells (PSC), additional light active components can be added with ease to form ternary solar cells. This strategy has achieved great success largely due to expanded spectral response range and improved power conversion efficiency (PCE) without incurring excessive processing costs. Here, we report ternary blend polymer-polymer solar cells comprised of PTB7, P3HT, and PC71BM with PCE as high as 8.2%. Analyses of femtosecond time resolved photoluminescence and transient absorption spectroscopy data confirm that P3HT is effective in transferring energy non-radiatively by inducing excitons and prolonging their overall lifetime in PTB7. Furthermore, solvent vapor annealing (SVA) treatment was employed to rectify the overly-coarse morphology, thus enhancing the fill factor, reducing interfacial recombination, and boosting the PCE to 8.7%.
C1 [Goh, Tenghooi; Huang, Jing-Shun; Bartolome, Benjamin; Taylor, Andre D.] Yale Univ, Dept Chem & Environm Engn, New Haven, CT 06511 USA.
[Sfeir, Matthew Y.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
[Vaisman, Michelle; Lee, Minjoo L.] Yale Univ, Dept Elect Engn, New Haven, CT 06511 USA.
RP Taylor, AD (reprint author), Yale Univ, Dept Chem & Environm Engn, New Haven, CT 06511 USA.
EM andre.taylor@yale.edu
RI Lee, Minjoo/A-9720-2008;
OI Lee, Minjoo/0000-0002-3151-3808; Sfeir, Matthew/0000-0001-5619-5722
FU National Science Foundation [DMR-1410171]; MRSEC [DMR-1119826]; NASA (CT
Space Grant Consortium); NSF-CAREER award [CBET-0954985]; Edward A.
Bouchet-Robertson Fellowship; U.S. Department of Energy, Office of Basic
Energy Sciences [DE-AC02-98CH10886]
FX The authors gratefully acknowledge the National Science Foundation
(DMR-1410171), MRSEC (DMR-1119826), and the NASA (CT Space Grant
Consortium) for partial support of this work. A. T. also acknowledges
support from the NSF-CAREER award (CBET-0954985). B. B. acknowledges
support from the Edward A. Bouchet-Robertson Fellowship. The authors
would like to express gratitude to Dr Chuanhao Li and Professor Jaehong
Kim for aiding measurements of solution photoluminescence, as well as Ms
Di Huang from Key Laboratory of Luminescence and Optical Information,
Beijing Jiaotong University for discussion. This research was carried
out in part at the Center for Functional Nanomaterials, Brookhaven
National Laboratory, which is supported by the U.S. Department of
Energy, Office of Basic Energy Sciences, under Contract No.
DE-AC02-98CH10886. Facilities used was supported by YINQE and NSF MRSEC
DMR 1119826 (CRISP).
NR 69
TC 10
Z9 10
U1 7
U2 32
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 2015
VL 3
IS 36
BP 18611
EP 18621
DI 10.1039/c5ta04905a
PG 11
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CQ3GR
UT WOS:000360490600035
ER
PT J
AU Adhikari, JM
Vakhshouri, K
Calitree, BD
Hexemer, A
Hickner, MA
Gomez, ED
AF Adhikari, Jwala M.
Vakhshouri, Kiarash
Calitree, Brandon D.
Hexemer, Alexander
Hickner, Michael A.
Gomez, Enrique D.
TI Controlling crystallization to improve charge mobilities in transistors
based on 2,7-dioctyl-[1]benzothieno[3,2-b][1]benzothiophene
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Article
ID FIELD-EFFECT TRANSISTORS; THIN-FILM TRANSISTORS; ORGANIC
SINGLE-CRYSTALS; HIGH-PERFORMANCE; CARRIER MOBILITY; TRANSPORT;
SEMICONDUCTORS; MICROSTRUCTURE; DERIVATIVES; DOMAINS
AB Long-range order at multiple length scales in small molecule semiconductors is critical to achieve effective electrical charge transport. As a consequence, processing strategies are often important for the fabrication of high-performance devices, such as thin-film transistors. We demonstrate that melting followed by quenching at a fixed temperature can obviate prior processing, control the crystallization process, and lead to enhanced charge mobilities in thin-film transistors based on 2,7-dioctyl-[1] benzothieno[3,2-b][1] benzothiophene active layers. Melting followed by quenching to 80 degrees C yields films with higher degrees of orientational order, and therefore charge mobilities in devices that are higher by a factor of five over films annealed at the same temperature directly after film casting.
C1 [Adhikari, Jwala M.; Vakhshouri, Kiarash; Hickner, Michael A.; Gomez, Enrique D.] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA.
[Calitree, Brandon D.; Hickner, Michael A.] Penn State Univ, Dept Mat Sci & Engn, University Pk, PA 16802 USA.
[Hexemer, Alexander] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
[Gomez, Enrique D.] Penn State Univ, Mat Res Inst, University Pk, PA 16802 USA.
RP Gomez, ED (reprint author), Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA.
EM edg12@psu.edu
FU Center for Flexible Electronics at the Pennsylvania State University;
Dow Chemical Company; U.S. Department of Energy [DE-AC02-05CH11231]
FX This work was supported by the Center for Flexible Electronics at the
Pennsylvania State University and the Dow Chemical Company. The Advanced
Light Source is an Office of Science User Facility operated for the U.S.
Department of Energy Office of Science by Lawrence Berkeley National
Laboratory and supported by the U.S. Department of Energy under Contract
No. DE-AC02-05CH11231.
NR 32
TC 4
Z9 4
U1 4
U2 14
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7526
EI 2050-7534
J9 J MATER CHEM C
JI J. Mater. Chem. C
PY 2015
VL 3
IS 34
BP 8799
EP 8803
DI 10.1039/c5tc01253h
PG 5
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CP8DA
UT WOS:000360120400007
ER
PT J
AU Yan, H
Cummings, M
Camino, F
Xu, WH
Lu, M
Tong, X
Shirato, N
Rosenmann, D
Rose, V
Nazaretski, E
AF Yan, Hui
Cummings, Marvin
Camino, Fernando
Xu, Weihe
Lu, Ming
Tong, Xiao
Shirato, Nozomi
Rosenmann, Daniel
Rose, Volker
Nazaretski, Evgeny
TI Fabrication and Characterization of CNT-Based Smart Tips for Synchrotron
Assisted STM
SO JOURNAL OF NANOMATERIALS
LA English
DT Article
ID SCANNING-TUNNELING-MICROSCOPY; RADIATION
AB Determination of chemical composition along with imaging at the atomic level provides critical information towards fundamental understanding of the surface of materials and, hence, yields the capability to design new materials by tailoring their ultimate functionalities. Synchrotron X-ray assisted scanning tunneling microscopy (SX-STM) is a promising new technique to achieve real space chemically specific atomic mapping. Chemical sensitivity of SX-STM relies on excitation of core electrons by incident X-rays when their energy is tuned to an absorption edge of a particular element. However, along with core-level electrons, photoelectrons are also excited, which yield additional current and interfere with the tunneling current. To reduce the background photoelectron current and to improve ultimate resolution of SX-STM, we have developed and fabricated multiwalled carbon nanotubes (MWCNT) based "smart tips" using plasma enhanced chemical vapor deposition and focused ion beam milling. The newly developed CNT-based smart tips, characterized step by step by scanning electron microscopy (SEM) during the fabrication process, demonstrate good performance and provide opportunity for realizing atomic chemical mapping.
C1 [Yan, Hui; Xu, Weihe; Nazaretski, Evgeny] Brookhaven Natl Lab, Upton, NY 11973 USA.
[Yan, Hui] Univ Louisiana Lafayette, Lafayette, LA 70504 USA.
[Cummings, Marvin; Shirato, Nozomi; Rosenmann, Daniel; Rose, Volker] Argonne Natl Lab, Argonne, IL 60439 USA.
[Camino, Fernando; Lu, Ming; Tong, Xiao] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Yan, H (reprint author), Brookhaven Natl Lab, 2 Ctr St, Upton, NY 11973 USA.
EM huiyan@louisiana.edu; enazaretski@bnl.gov
RI Rose, Volker/B-1103-2008
OI Rose, Volker/0000-0002-9027-1052
FU U. S. DOE Office of Science User Facility, at Brookhaven National
Laboratory [DE-SC0012704]; U. S. Department of Energy, Office of
Science, Office of Basic Energy Sciences [DE-AC02-06CH11357]; Office of
Science Early Career Research Program through the Division of Scientific
User Facilities, Office of Basic Energy Sciences, U. S. Department of
Energy [SC70705]
FX This research used resources of the Center for Functional Nanomaterials,
which is U. S. DOE Office of Science User Facility, at Brookhaven
National Laboratory under Contract no. DE-SC0012704. Work at the
Advanced Photon Source and the Center for Nanoscale Materials was
supported by the U. S. Department of Energy, Office of Science, Office
of Basic Energy Sciences, under Contract no. DE-AC02-06CH11357, and the
Office of Science Early Career Research Program through the Division of
Scientific User Facilities, Office of Basic Energy Sciences, U. S.
Department of Energy, through Grant SC70705. The authors would like to
thank Carbon Design Innovations, Inc. for CNT attachment.
NR 19
TC 1
Z9 1
U1 1
U2 15
PU HINDAWI PUBLISHING CORPORATION
PI NEW YORK
PA 410 PARK AVENUE, 15TH FLOOR, #287 PMB, NEW YORK, NY 10022 USA
SN 1687-4110
EI 1687-4129
J9 J NANOMATER
JI J. Nanomater.
PY 2015
AR 492657
DI 10.1155/2015/492657
PG 7
WC Nanoscience & Nanotechnology; Materials Science, Multidisciplinary
SC Science & Technology - Other Topics; Materials Science
GA CQ3EA
UT WOS:000360483400001
ER
PT B
AU Levy, M
Gonis, A
AF Levy, Mel
Gonis, Antonios
BE Melnik, R
TI GENERALIZED VARIATIONAL THEOREM IN QUANTUM MECHANICS
SO MATHEMATICAL AND COMPUTATIONAL MODELING: WITH APPLICATIONS IN THE
NATURAL AND SOCIAL SCIENCES, ENGINEERING, AND THE ARTS
SE Pure and Applied Mathematics-A Wiley Series of Texts Monographs and
Tracts
LA English
DT Article; Book Chapter
ID DENSITY MATRICES
C1 [Levy, Mel] Duke Univ, Dept Chem, Durham, NC 27706 USA.
[Levy, Mel] North Carolina A&T State Univ, Dept Phys, Greensboro, NC USA.
[Levy, Mel] Tulane Univ, Dept Chem, Sch Sci & Engn, New Orleans, LA 70118 USA.
[Levy, Mel] Tulane Univ, Quantum Theory Grp, Sch Sci & Engn, New Orleans, LA 70118 USA.
[Gonis, Antonios] Lawrence Livermore Natl Lab, Phys & Life Sci, Livermore, CA USA.
RP Levy, M (reprint author), Duke Univ, Dept Chem, Durham, NC 27706 USA.
NR 3
TC 0
Z9 0
U1 1
U2 1
PU BLACKWELL SCIENCE PUBL
PI OXFORD
PA OSNEY MEAD, OXFORD OX2 0EL, ENGLAND
BN 978-1-118-85388-7; 978-1-118-85398-6
J9 PUR APPL MATH
PY 2015
BP 92
EP 97
D2 10.1002/9781118853887
PG 6
WC Mathematics, Applied; Mathematics, Interdisciplinary Applications
SC Mathematics
GA BD1TQ
UT WOS:000358354500005
ER
PT J
AU Billinge, SJL
AF Billinge, Simon J. L.
TI Atomic pair distribution function: a revolution in the characterization
of nanostructured pharmaceuticals
SO NANOMEDICINE
LA English
DT Editorial Material
DE atomic pair distribution function; drug; fingerprinting; formulation;
nanoparticles; PDF; pharmaceutical; phase quantification; total
scattering; x-ray diffraction
ID ELECTRON-DIFFRACTION; SCATTERING; BIOAVAILABILITY; NANOPARTICLES
C1 [Billinge, Simon J. L.] Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA.
[Billinge, Simon J. L.] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Billinge, SJL (reprint author), Columbia Univ, Dept Appl Phys & Appl Math, New York, NY 10027 USA.
EM sb2896@columbia.edu
NR 19
TC 3
Z9 3
U1 4
U2 19
PU FUTURE MEDICINE LTD
PI LONDON
PA UNITEC HOUSE, 3RD FLOOR, 2 ALBERT PLACE, FINCHLEY CENTRAL, LONDON, N3
1QB, ENGLAND
SN 1743-5889
EI 1748-6963
J9 NANOMEDICINE-UK
JI Nanomedicine
PY 2015
VL 10
IS 16
BP 2473
EP 2475
DI 10.2217/NNM.15.116
PG 3
WC Biotechnology & Applied Microbiology; Nanoscience & Nanotechnology
SC Biotechnology & Applied Microbiology; Science & Technology - Other
Topics
GA CP9OE
UT WOS:000360223100001
PM 26293547
ER
PT J
AU Qin, W
Lu, WC
Xia, LH
Zhao, LZ
Zang, QJ
Wang, CZ
Ho, KM
AF Qin, Wei
Lu, Wen-Cai
Xia, Lin-Hua
Zhao, Li-Zhen
Zang, Qing-Jun
Wang, C. Z.
Ho, K. M.
TI Theoretical study on the structures and optical absorption of Si-172
nanoclusters
SO NANOSCALE
LA English
DT Article
ID SIZED SILICON CLUSTERS; ION MOBILITY MEASUREMENTS;
ELECTRONIC-PROPERTIES; RELATIVE STABILITY; SI NANOCRYSTALS; QUANTUM
DOTS; TRANSITION; PHOTOLUMINESCENCE; DENSITY; ATOMS
AB The structures and optical properties of silicon nanoclusters (Si NCs) have attracted continuous interest in the last few decades. However, it is a great challenge to determine the structures of Si NCs for accurate property calculation due to the complication and competition of various structural motifs. In this work, a Si-172 NC with a size of about 1.8 nm was investigated using a genetic algorithm combined with tight-binding and DFT calculations. We found that a diamond crystalline core with 50 atoms (1.2 nm) was formed in the Si-172 NC. It can be expected that at a size of about 172 atoms, a diamond crystalline structure can nucleate from the center of the Si NCs. The optical properties of the pure and hydrogenated Si-172 NC structures also have been studied using the TDDFT method. Compared with the pure Si-172 NC, the absorption peaks of the hydrogenated Si-172 NC are obviously blue-shifted.
C1 [Qin, Wei; Lu, Wen-Cai; Xia, Lin-Hua; Zhao, Li-Zhen; Zang, Qing-Jun] Qingdao Univ, Coll Phys, Growing Base State Key Lab, Lab Fiber Mat & Modern Text, Qingdao 266071, Shandong, Peoples R China.
[Wang, C. Z.; Ho, K. M.] US DOE, Astron & Ames Lab, Ames, IA 50011 USA.
[Wang, C. Z.; Ho, K. M.] Iowa State Univ, Dept Phys, Ames, IA 50011 USA.
[Lu, Wen-Cai] Jilin Univ, Inst Theoret Chem, Changchun 130021, Jilin, Peoples R China.
RP Qin, W (reprint author), Qingdao Univ, Coll Phys, Growing Base State Key Lab, Lab Fiber Mat & Modern Text, Qingdao 266071, Shandong, Peoples R China.
EM qinw@qdu.edu.cn; wencailu@jlu.edu.cn
FU National Natural Science Foundation of China [21273122, 21203105]; China
Postdoctoral Science Foundation [2014M561885]; U. S. Department of
Energy by Iowa State University [DE-AC02-07CH11358]
FX This work was supported by the National Natural Science Foundation of
China (Grant No. 21273122) and the China Postdoctoral Science Foundation
(Grant No. 2014M561885). Li-Zhen Zhao acknowledges the support by the
National Natural Science Foundation of China (Grant No. 21203105). Ames
Laboratory is operated for the U. S. Department of Energy by Iowa State
University under Contract No. DE-AC02-07CH11358. This work was also
supported by the Director for Energy Research, Office of Basic Energy
Sciences including a grant of computer time at the National Energy
Research Scientific Computing Center (NERSC) in Berkeley.
NR 50
TC 2
Z9 2
U1 3
U2 16
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 2015
VL 7
IS 34
BP 14444
EP 14451
DI 10.1039/c5nr03408f
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CP8BX
UT WOS:000360117200030
PM 26252942
ER
PT S
AU Emmanuel, S
Anovitz, LM
Day-Stirrat, RJ
AF Emmanuel, Simon
Anovitz, Lawrence M.
Day-Stirrat, Ruarri J.
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Effects of Coupled Chemo-Mechanical Processes on the Evolution of
Pore-Size Distributions in Geological Media
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID ANGLE NEUTRON-SCATTERING; WATER INTERFACE; POROUS-MEDIA; FLUID-FLOW;
PERMEABILITY; ADSORPTION; POROSITY; MODEL; BASIN; PRECIPITATION
C1 [Emmanuel, Simon] Hebrew Univ Jerusalem, Inst Earth Sci, IL-91904 Jerusalem, Israel.
[Anovitz, Lawrence M.] Oak Ridge Natl Lab, Geochem & Interfacial Sci Grp, Oak Ridge, TN 37831 USA.
[Day-Stirrat, Ruarri J.] Shell Int Explorat & Prod Inc, Shell Technol Ctr Houston, South Houston, TX 77082 USA.
RP Emmanuel, S (reprint author), Hebrew Univ Jerusalem, Inst Earth Sci, Edmond J Safra Campus, IL-91904 Jerusalem, Israel.
EM simonem@cc.huji.ac.il
RI Anovitz, Lawrence/P-3144-2016
OI Anovitz, Lawrence/0000-0002-2609-8750
NR 54
TC 4
Z9 4
U1 3
U2 13
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 45
EP 60
DI 10.2138/rmg.2015.03
PG 16
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600003
ER
PT S
AU Anovitz, LM
Cole, DR
AF Anovitz, Lawrence M.
Cole, David R.
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Characterization and Analysis of Porosity and Pore Structures
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID ANGLE NEUTRON-SCATTERING; X-RAY-SCATTERING; ULTRA-SMALL-ANGLE;
PARTICLE-SIZE DISTRIBUTIONS; SPATIAL CORRELATION-FUNCTIONS;
NUCLEAR-MAGNETIC-RESONANCE; ATOMIC-FORCE MICROSCOPY; DOUBLE-CRYSTAL
DIFFRACTOMETER; 2-POINT CORRELATION-FUNCTIONS; RECYCLED ASPHALT
MATERIALS
C1 [Anovitz, Lawrence M.] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Cole, David R.] Ohio State Univ, Sch Earth Sci, Columbus, OH 43210 USA.
RP Anovitz, LM (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM anovitzlm@ornl.gov; cole.618@osu.edu
RI Anovitz, Lawrence/P-3144-2016
OI Anovitz, Lawrence/0000-0002-2609-8750
NR 614
TC 21
Z9 23
U1 8
U2 53
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 61
EP 164
DI 10.2138/rmg.2015.80.04
PG 104
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600004
ER
PT S
AU Stack, AG
AF Stack, Andrew G.
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Precipitation in Pores: A Geochemical Frontier
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID MOLECULAR-DYNAMICS SIMULATIONS; ANGLE NEUTRON-SCATTERING; CALCITE
GROWTH-RATES; SURFACE-CHEMISTRY; CARBON-DIOXIDE; WASTE-WATER; KINETICS;
CO2; SIZE; STRONTIUM
C1 Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
RP Stack, AG (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM stackag@ornl.gov
RI Anovitz, Lawrence/P-3144-2016
OI Anovitz, Lawrence/0000-0002-2609-8750
NR 97
TC 9
Z9 9
U1 7
U2 21
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 165
EP 190
DI 10.2138/rmg.2015.80.05
PG 26
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600005
ER
PT S
AU Liu, CX
Liu, YY
Kerisit, S
Zachara, J
AF Liu, Chongxuan
Liu, Yuanyuan
Kerisit, Sebastien
Zachara, John
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Pore-Scale Process Coupling and Effective Surface Reaction Rates in
Heterogeneous Subsurface Materials
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID MOLECULAR-DYNAMICS SIMULATION; URANYL-ION SORPTION; INDUCED CALCITE
PRECIPITATION; NANOSIZED MINERAL FRACTURES; URANIUM BIOREDUCTION RATES;
GEOCHEMICAL REACTION-RATES; DENSITY-FUNCTIONAL MODEL; SATURATED
POROUS-MEDIA; TRANSVERSE MIXING ZONE; RUTILE TIO2(110) FACE
C1 [Liu, Chongxuan; Liu, Yuanyuan; Kerisit, Sebastien; Zachara, John] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Liu, CX (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM Chongxuan.liu@pnnl.gov
RI Liu, Yuanyuan/L-1369-2016; Liu, Chongxuan/C-5580-2009
OI Liu, Yuanyuan/0000-0001-6076-9733;
NR 202
TC 6
Z9 6
U1 9
U2 38
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 191
EP 216
DI 10.2138/rmg.2015.80.06
PG 26
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600006
ER
PT S
AU Steefel, CI
Beckingham, LE
Landrot, G
AF Steefel, Carl I.
Beckingham, Lauren E.
Landrot, Gautier
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Micro-Continuum Approaches for Modeling Pore-Scale Geochemical Processes
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID INTERFACIAL DISSOLUTION-REPRECIPITATION; REACTIVE SURFACE-AREA;
POROUS-MEDIA; WEATHERING RATES; NETWORK STRUCTURE; TRANSPORT; GLASS;
FLOW; CO2; PRECIPITATION
C1 [Steefel, Carl I.; Beckingham, Lauren E.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Landrot, Gautier] Synchrotron SOLEIL, F-91192 Gif Sur Yvette, France.
RP Steefel, CI (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
EM cisteefel@lbl.gov
RI Steefel, Carl/B-7758-2010; Anovitz, Lawrence/P-3144-2016
OI Anovitz, Lawrence/0000-0002-2609-8750
NR 100
TC 10
Z9 10
U1 6
U2 25
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 217
EP 246
DI 10.2138/rmg.2015.80.07
PG 30
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600007
ER
PT S
AU Tournassat, C
Steefel, CI
AF Tournassat, Christophe
Steefel, Carl I.
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Ionic Transport in Nano-Porous Clays with Consideration of Electrostatic
Effects
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID AQUEOUS-ELECTROLYTE SOLUTIONS; COMPACTED ARGILLACEOUS ROCK; ATOMIC-FORCE
MICROSCOPY; OPALINUS CLAY; MONTMORILLONITE PARTICLES;
DIFFUSION-COEFFICIENTS; MOLECULAR-DYNAMICS; MONT TERRI; MULTICOMPONENT
DIFFUSION; SURFACE COMPLEXATION
C1 [Tournassat, Christophe; Steefel, Carl I.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Tournassat, Christophe] French Geol Survey BRGM, Water Environm & Ecotechnol Div, Orleans, France.
RP Tournassat, C (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
EM c.tournassat@brgm.fr
RI Steefel, Carl/B-7758-2010; Tournassat, Christophe/A-1353-2010; Anovitz,
Lawrence/P-3144-2016
OI Tournassat, Christophe/0000-0003-2379-431X; Anovitz,
Lawrence/0000-0002-2609-8750
NR 126
TC 5
Z9 5
U1 3
U2 20
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 287
EP 329
DI 10.2138/rmg.2015.80.09
PG 43
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600009
ER
PT S
AU Navarre-Sitchler, A
Brantley, SL
Rother, G
AF Navarre-Sitchler, Alexis
Brantley, Susan L.
Rother, Gernot
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI How Porosity Increases During Incipient Weathering of Crystalline
Silicate Rocks
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID SMALL-ANGLE SCATTERING; LUQUILLO EXPERIMENTAL FOREST;
NEUTRON-SCATTERING; CRITICAL ZONE; SEDIMENTARY-ROCKS; PUERTO-RICO;
MINERAL DISSOLUTION; GRANITIC BEDROCK; FRACTAL SYSTEMS; QUARTZ DIORITE
C1 [Navarre-Sitchler, Alexis] Colorado Sch Mines, Dept Geol & Geol Engn, Golden, CO 80401 USA.
[Navarre-Sitchler, Alexis] Colorado Sch Mines, Hydrol Sci & Engn Program, Golden, CO 80401 USA.
[Brantley, Susan L.] Penn State Univ, Dept Geosci, University Pk, PA 16802 USA.
[Rother, Gernot] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN USA.
RP Navarre-Sitchler, A (reprint author), Colorado Sch Mines, Dept Geol & Geol Engn, Golden, CO 80401 USA.
EM asitchle@mines.edu; brantley@essc.psu.edu; rotherg@ornl.gov
RI Rother, Gernot/B-7281-2008; Navarre-Sitchler, Alexis/J-3389-2014;
Anovitz, Lawrence/P-3144-2016
OI Rother, Gernot/0000-0003-4921-6294; Anovitz,
Lawrence/0000-0002-2609-8750
NR 98
TC 14
Z9 14
U1 1
U2 11
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 331
EP 354
DI 10.2138/rmg.2015.80.10
PG 24
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600010
ER
PT S
AU Druhan, JL
Brown, ST
Huber, C
AF Druhan, Jennifer L.
Brown, Shaun T.
Huber, Christian
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Isotopic Gradients Across Fluid-Mineral Boundaries
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID INTERFACIAL DISSOLUTION-REPRECIPITATION; DENSITY-FUNCTIONAL THEORY;
URANIUM-SERIES ISOTOPES; PORE-SCALE PROCESSES; ALPHA-RECOIL DAMAGE;
REACTIVE TRANSPORT; WEATHERING RATES; U-SERIES; FRACTIONATION FACTOR;
RAYLEIGH EQUATION
C1 [Druhan, Jennifer L.] Univ Illinois, Dept Geol, Urbana, IL 61801 USA.
[Druhan, Jennifer L.] Stanford Univ, Dept Geol & Environm Sci, Stanford, CA 94305 USA.
[Brown, Shaun T.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
[Brown, Shaun T.] Univ Calif Berkeley, Dept Earth & Planetary Sci, Berkeley, CA 94720 USA.
[Huber, Christian] Georgia Inst Technol, Sch Earth & Atmospher Sci, Atlanta, GA 30332 USA.
RP Druhan, JL (reprint author), Univ Illinois, Dept Geol, Urbana, IL 61801 USA.
EM jdruhan@illinois.edu; stbrown@lbl.gov; christian.huber@eas.gatech.edu
RI Brown, Shaun/E-9398-2015
OI Brown, Shaun/0000-0002-2159-6718
NR 180
TC 2
Z9 2
U1 3
U2 12
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 355
EP 391
DI 10.2138/rmg.2015.80.11
PG 37
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600011
ER
PT S
AU Yoon, H
Kang, QJ
Valocchi, AJ
AF Yoon, Hongkyu
Kang, Qinjun
Valocchi, Albert J.
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Lattice Boltzmann-Based Approaches for Pore-Scale Reactive Transport
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID DISSOLUTION-INDUCED CHANGES; TRANSVERSE MIXING ZONE; ENHANCED
OIL-RECOVERY; FINITE-VOLUME METHOD; POROUS-MEDIA; HYDRAULIC
CONDUCTIVITY; ELECTROOSMOTIC FLOWS; BIOFILM DEVELOPMENT;
BOUNDARY-CONDITIONS; CALCIUM-CARBONATE
C1 [Yoon, Hongkyu] Sandia Natl Labs, Geosci Res & Applicat, Albuquerque, NM 87185 USA.
[Kang, Qinjun] Los Alamos Natl Lab, Earth & Environm Sci Div, Los Alamos, NM 87545 USA.
[Valocchi, Albert J.] Univ Illinois, Dept Civil & Environm Engn, Urbana, IL 61801 USA.
RP Yoon, H (reprint author), Sandia Natl Labs, Geosci Res & Applicat, POB 5800, Albuquerque, NM 87185 USA.
EM hyoon@sandia.gov
RI Anovitz, Lawrence/P-3144-2016; Kang, Qinjun/A-2585-2010
OI Anovitz, Lawrence/0000-0002-2609-8750; Kang, Qinjun/0000-0002-4754-2240
NR 206
TC 12
Z9 12
U1 7
U2 35
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 393
EP 431
DI 10.2138/rmg.2015.80.12
PG 39
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600012
ER
PT S
AU Molins, S
AF Molins, Sergi
BE Steefel, CI
Emmanuel, S
Anovitz, LM
TI Reactive Interfaces in Direct Numerical Simulation of Pore-Scale
Processes
SO PORE-SCALE GEOCHEMICAL PROCESSES
SE Reviews in Mineralogy & Geochemistry
LA English
DT Review; Book Chapter
ID POROUS-MEDIA; MAGNESITE DISSOLUTION; DISCRETE FRACTURES; WEATHERING
RATES; TRANSPORT; FLOW; FLUID; CO2; MODEL; SEQUESTRATION
C1 Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
RP Molins, S (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Earth Sci, Berkeley, CA 94720 USA.
EM smolins@lbl.gov
RI Molins, Sergi/A-9097-2012
OI Molins, Sergi/0000-0001-7675-3218
NR 64
TC 9
Z9 9
U1 4
U2 9
PU MINERALOGICAL SOC AMER
PI CHANTILLY
PA 3635 CONCORDE PKWY STE 500, CHANTILLY, VA 20151-1125 USA
SN 1529-6466
BN 978-0-939950-96-6
J9 REV MINERAL GEOCHEM
JI Rev. Mineral. Geochem.
PY 2015
VL 80
BP 461
EP 481
DI 10.2138/rmg.2015.80.14
PG 21
WC Geochemistry & Geophysics
SC Geochemistry & Geophysics
GA BD3WR
UT WOS:000360249600014
ER
PT J
AU Christov, IC
AF Christov, Ivan C.
TI On a hierarchy of nonlinearly dispersive generalized Korteweg-de Vries
evolution equations
SO PROCEEDINGS OF THE ESTONIAN ACADEMY OF SCIENCES
LA English
DT Article; Proceedings Paper
CT IUTAM SYMPOSIUM ON COMPLEXITY OF NONLINEAR WAVES
CY SEP 08-12, 2014
CL Tallinn, ESTONIA
SP Tallinn Univ Technol, Inst Cybernet, Ctr Nonlinear Stud
DE Korteweg-de Vries equation; compact solitary waves; classical field
theory; Lagrangian mechanics; Hamiltonian mechanics
ID DEVRIES EQUATION; SOLITONS; WAVES
AB We propose a hierarchy of nonlinearly dispersive generalized Korteweg-de Vries (KdV) evolution equations based on a modification of the Lagrangian density whose induced action functional the KdV equation extremizes. It is shown that two recent nonlinear evolution equations describing wave propagation in certain generalized continua with an inherent material length scale are members of the proposed hierarchy. Like KdV, the equations from the proposed hierarchy possess Hamiltonian structure. Unlike KdV, however, the solutions to these equations can be compact (i.e., they vanish outside of some open interval) and, in addition, peaked. Implicit solutions for these peaked, compact traveling waves ("peakompactons") are presented.
C1 [Christov, Ivan C.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Christov, Ivan C.] Los Alamos Natl Lab, Ctr Nonlinear Studies, Los Alamos, NM 87545 USA.
RP Christov, IC (reprint author), Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
EM christov@alum.mit.edu
RI Christov, Ivan/B-9418-2008
OI Christov, Ivan/0000-0001-8531-0531
FU LANL/LDRD Program through a Feynman Distinguished Fellowship; National
Nuclear Security Administration of the US Department of Energy
[DE-AC52-06NA25396]
FX Support by the LANL/LDRD Program through a Feynman Distinguished
Fellowship is acknowledged. Los Alamos National Laboratory (LANL) is
operated by Los Alamos National Security, L.L.C. for the National
Nuclear Security Administration of the US Department of Energy under
Contract No. DE-AC52-06NA25396. Prof. Andrus Salupere and the local
organizing and international scientific committees of the 2014 IUTAM
Symposium on Complexity of Nonlinear Waves in Tallinn, Estonia, are
acknowledged for their work in making the meeting a great success. The
symposium's hospitable intellectual environment made the present work
possible. Finally, I would also like to thank F. Cooper, J. M. Hyman, P.
M. Jordan, T. Kress, A. Oron, and A. Saxena for helpful discussions on
the topic of the present work.
NR 30
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U1 0
U2 3
PU ESTONIAN ACADEMY PUBLISHERS
PI TALLINN
PA 6 KOHTU, TALLINN 10130, ESTONIA
SN 1736-6046
EI 1736-7530
J9 P EST ACAD SCI
JI P. Est. Acad. Sci.
PY 2015
VL 64
IS 3
SI SI
BP 212
EP 218
DI 10.3176/proc.2015.3.02
PG 7
WC Multidisciplinary Sciences
SC Science & Technology - Other Topics
GA CP8JV
UT WOS:000360140700003
ER
PT S
AU Holm, EA
Hoffmann, TD
Rollett, AD
Roberts, CG
AF Holm, E. A.
Hoffmann, T. D.
Rollett, A. D.
Roberts, C. G.
GP IOP
TI Particle-assisted abnormal grain growth
SO 36TH RISO INTERNATIONAL SYMPOSIUM ON MATERIALS SCIENCE
SE IOP Conference Series-Materials Science and Engineering
LA English
DT Proceedings Paper
CT 36th Riso International Symposium on Materials Science
CY SEP 07-11, 2015
CL Riso, DENMARK
SP Tech Univ Denmark, Dept Wind Energy, Sect Mat Sci & Adv Characterizat
ID COMPUTER-SIMULATION; SUPERALLOY
AB Abnormal grain growth is observed in systems that are nominally pinned by static particle dispersions. We used mesoscale simulations to examine grain growth in three-dimensional polycrystals containing stable, inert particles located at grain boundaries. In the absence of pinning particles, only normal grain growth occurs. When particles are present, some normal grain growth occurs, until a Zener-Smith pinned state is achieved. However, after a long incubation time, a few grains can thermally fluctuate away from their particle clouds and grow abnormally. The abnormal events are rare and stochastic. The abnormal grains are always among the largest initial grains, but most of the largest initial grains do not grow abnormally.
C1 [Holm, E. A.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Hoffmann, T. D.] Arizona State Univ, Tempe, AZ 85287 USA.
[Holm, E. A.; Rollett, A. D.] Carnegie Mellon Univ, Pittsburgh, PA 15213 USA.
[Roberts, C. G.] Carpenter Technol Corp, Reading, PA 19612 USA.
RP Holm, EA (reprint author), Sandia Natl Labs, Albuquerque, NM 87185 USA.
EM eaholm@cmu.edu; ddffnn@gmail.com; rollett@cmu.edu; croberts@cartech.com
NR 14
TC 1
Z9 1
U1 1
U2 3
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1757-8981
J9 IOP CONF SER-MAT SCI
PY 2015
VL 89
AR 012005
DI 10.1088/1757-899X/89/1/012005
PG 5
WC Materials Science, Multidisciplinary
SC Materials Science
GA BD3AY
UT WOS:000359433200005
ER
PT J
AU Creange, N
Constantin, C
Zhu, JX
Balatsky, AV
Haraldsen, JT
AF Creange, Nicole
Constantin, Costel
Zhu, Jian-Xin
Balatsky, Alexander V.
Haraldsen, Jason T.
TI Computational Investigation of the Electronic and Optical Properties of
Planar Ga-Doped Graphene
SO ADVANCES IN CONDENSED MATTER PHYSICS
LA English
DT Article
ID MONOLAYER GRAPHENE; DIRAC FERMIONS
AB We simulate the optical and electrical responses in gallium-doped graphene. Using density functional theory with a local density approximation, we simulate the electronic band structure and show the effects of impurity doping (0-3.91%) in graphene on the electron density, refractive index, optical conductivity, and extinction coefficient for each doping percentage. Here, gallium atoms are placed randomly (using a 5-point average) throughout a 128-atom sheet of graphene. These calculations demonstrate the effects of hole doping due to direct atomic substitution, where it is found that a disruption in the electronic structure and electron density for small doping levels is due to impurity scattering of the electrons. However, the system continues to produce metallic or semimetallic behavior with increasing doping levels. These calculations are compared to a purely theoretical 100% Ga sheet for comparison of conductivity. Furthermore, we examine the change in the electronic band structure, where the introduction of gallium electronic bands produces a shift in the electron bands and dissolves the characteristic Dirac cone within graphene, which leads to better electron mobility.
C1 [Creange, Nicole; Constantin, Costel; Haraldsen, Jason T.] James Madison Univ, Dept Phys & Astron, Harrisonburg, VA 22807 USA.
[Zhu, Jian-Xin] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
[Zhu, Jian-Xin] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
[Balatsky, Alexander V.] Los Alamos Natl Lab, Inst Mat Sci, Los Alamos, NM 87545 USA.
[Balatsky, Alexander V.] KTH Royal Inst Technol, Nord Inst Theoret Phys, S-10691 Stockholm, Sweden.
[Balatsky, Alexander V.] Stockholm Univ, S-10691 Stockholm, Sweden.
RP Haraldsen, JT (reprint author), James Madison Univ, Dept Phys & Astron, Harrisonburg, VA 22807 USA.
EM j.t.haraldsen@unf.edu
FU Institute for Materials Science at Los Alamos National Laboratory; U.S.
DOE; NNSA [DEAC52-06NA25396]; U.S. DOE Basic Energy Sciences Office;
European Research Council (ERC) [DM 321031]; Center for Integrated
Nanotechnologies, a U.S. DOE Office of Basic Energy Sciences
FX Nicole Creange, Costel Constantin, and Jason T. Haraldsen acknowledge
the support of the Institute for Materials Science at Los Alamos
National Laboratory. The work at Los Alamos National Laboratory was
carried out, in part, under the auspice of the U.S. DOE and NNSA under
Contract no. DEAC52-06NA25396 and supported by U.S. DOE Basic Energy
Sciences Office (Alexander V. Balatsky). Work of Alexander V. Balatsky
was also supported by European Research Council (ERC) DM 321031. This
work was also, in part, supported by the Center for Integrated
Nanotechnologies, a U.S. DOE Office of Basic Energy Sciences user
facility (Jian-Xin Zhu).
NR 26
TC 0
Z9 0
U1 1
U2 8
PU HINDAWI PUBLISHING CORP
PI NEW YORK
PA 315 MADISON AVE 3RD FLR, STE 3070, NEW YORK, NY 10017 USA
SN 1687-8108
EI 1687-8124
J9 ADV COND MATTER PHYS
JI Adv. Condens. Matter Phys.
PY 2015
AR 635019
DI 10.1155/2015/635019
PG 7
WC Physics, Condensed Matter
SC Physics
GA CP8QU
UT WOS:000360160000001
ER
PT J
AU Canini, L
DebRoy, S
Marino, Z
Conway, JM
Crespo, G
Navasa, M
D'Amato, M
Ferenci, P
Cotler, SJ
Forns, X
Perelson, AS
Dahari, H
AF Canini, Laetitia
DebRoy, Swati
Marino, Zoe
Conway, Jessica M.
Crespo, Gonzalo
Navasa, Miquel
D'Amato, Massimo
Ferenci, Peter
Cotler, Scott J.
Forns, Xavier
Perelson, Alan S.
Dahari, Harel
TI Severity of liver disease affects HCV kinetics in patients treated with
intravenous silibinin monotherapy
SO ANTIVIRAL THERAPY
LA English
DT Article
ID HEPATITIS-C VIRUS; VIRAL DYNAMICS; ANTIVIRAL THERAPY; TRANSPLANTATION;
REPLICATION; CIRRHOSIS; EFFICACY; PERIOD; MODEL
AB Background: HCV kinetic analysis and modelling during antiviral therapy have not been performed in decompensated cirrhotic patients awaiting liver transplantation. Here, viral and host parameters were compared in three groups of patients treated with daily intravenous silibinin (SIL) monotherapy for 7 days according to the severity of their liver disease.
Methods: Data were obtained from 25 patients, 12 non-cirrhotic, 8 with compensated cirrhosis and 5 with decompensated cirrhosis. The standard-biphasic model with time-varying SIL effectiveness (from 0 to final effectiveness [epsilon(max)]) was fitted to viral kinetic data.
Results: Baseline viral load and age were significantly associated with the severity of liver disease (P<0.0001). A biphasic viral decline was observed in most patients with a higher first phase decline in patients with less severe liver disease. The epsilon(max) was significantly (P <= 0.032) associated with increasing severity of liver disease (non-cirrhotic epsilon(max) [se]=0.86 [0.05], compensated cirrhotic epsilon(max) = 0.69 [0.06] and decompensated cirrhotic epsilon(max) = 0.59 [0.1]). The second phase decline slope was not significantly different among groups (mean 1.88 +/- 0.15 log(10) IU/ml/week, P=0.75) as was the rate of change of SIL effectiveness (k=2.12/day [se=0.18/day]). HCV-infected cell loss rate (delta [se]= 0.62/day [0.05/day]) was high and similar among groups.
Conclusions: The high loss rate of HCV-infected cells suggests that sufficient dose and duration of SIL might achieve viral suppression in advanced liver disease.
C1 [Canini, Laetitia; Conway, Jessica M.; Perelson, Alan S.; Dahari, Harel] Los Alamos Natl Lab, Theoret Biol & Biophys, Los Alamos, NM 87545 USA.
[Canini, Laetitia; DebRoy, Swati; Cotler, Scott J.; Dahari, Harel] Loyola Univ, Med Ctr, Dept Med, Program Expt & Theoret Modeling,Div Hepatol, Maywood, IL 60153 USA.
[DebRoy, Swati] Univ S Carolina, Dept Math & Computat Sci, Bluffton, SC USA.
[Marino, Zoe; Crespo, Gonzalo; Navasa, Miquel; Forns, Xavier] IDIBAPS, CIBERehd, Hosp Clin, Liver Unit, Barcelona, Spain.
[D'Amato, Massimo] Rottapharm, Monza, Italy.
[Ferenci, Peter] Med Univ Vienna, Dept Gastroenterol & Hepatol, Internal Med 3, Vienna, Austria.
RP Dahari, H (reprint author), Los Alamos Natl Lab, Theoret Biol & Biophys, Los Alamos, NM 87545 USA.
EM harel.dahari@gmail.com
RI Navasa, Miquel/G-7958-2016
OI Navasa, Miquel/0000-0002-3130-9604
FU US Department of Energy [DE-AC52-06NA25396]; NIH [R01-AI07881,
P20-GM103452, R01-AI028433, R01-OD011095]; Instituto de Salud Carlos III
[PI11/01907]; Ministerio de Economia y Competitividad; Fondo Europeo de
Desarrollo Regional; Union Europea; Una manera de hacer Europa
FX We thank Stephen J Polyak (University of Washington, Seattle, WA, USA)
for discussions and insights. Portions of this work were performed under
the auspices of the US Department of Energy under contract
DE-AC52-06NA25396, and supported by NIH grants R01-AI07881,
P20-GM103452, R01-AI028433 and R01-OD011095. XF received support in part
by Instituto de Salud Carlos III (PI11/01907), Ministerio de Economia y
Competitividad, co-funded by Fondo Europeo de Desarrollo Regional, Union
Europea, Una manera de hacer Europa.
NR 31
TC 4
Z9 4
U1 0
U2 1
PU INT MEDICAL PRESS LTD
PI LONDON
PA 2-4 IDOL LANE, LONDON EC3R 5DD, ENGLAND
SN 1359-6535
J9 ANTIVIR THER
JI Antivir. Ther.
PY 2015
VL 20
IS 2
BP 149
EP 155
DI 10.3851/IMP2806
PG 7
WC Infectious Diseases; Pharmacology & Pharmacy; Virology
SC Infectious Diseases; Pharmacology & Pharmacy; Virology
GA CP5GL
UT WOS:000359909200005
PM 24912382
ER
PT J
AU Zhou, L
Gierens, R
Sogachev, A
Mogensen, D
Ortega, J
Smith, JN
Harley, PC
Prenni, AJ
Levin, EJT
Turnipseed, A
Rusanen, A
Smolander, S
Guenther, AB
Kulmala, M
Karl, T
Boy, M
AF Zhou, L.
Gierens, R.
Sogachev, A.
Mogensen, D.
Ortega, J.
Smith, J. N.
Harley, P. C.
Prenni, A. J.
Levin, E. J. T.
Turnipseed, A.
Rusanen, A.
Smolander, S.
Guenther, A. B.
Kulmala, M.
Karl, T.
Boy, M.
TI Contribution from biogenic organic compounds to particle growth during
the 2010 BEACHON-ROCS campaign in a Colorado temperate needleleaf forest
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID CLOUD CONDENSATION NUCLEI; ATMOSPHERIC AEROSOL NUCLEATION; REACTION
MASS-SPECTROMETRY; SULFURIC-ACID; BOREAL FOREST; TROPOSPHERIC
DEGRADATION; CCN CONCENTRATIONS; BOUNDARY-LAYER; INITIAL STEPS;
NEW-MODEL
AB New particle formation (NPF) is an important atmospheric phenomenon. During an NPF event, particles first form by nucleation and then grow further in size. The growth step is crucial because it controls the number of particles that can become cloud condensation nuclei. Among various physical and chemical processes contributing to particle growth, condensation by organic vapors has been suggested as important. In order to better understand the influence of biogenic emissions on particle growth, we carried out modeling studies of NPF events during the BEACHON-ROCS (Biohydro-atmosphere interactions of Energy, Aerosol, Carbon, H2O, Organics & Nitrogen - Rocky Mountain Organic Carbon Study) campaign at Manitou Experimental Forest Observatory in Colorado, USA. The site is representative of the semi-arid western USA. With the latest Criegee intermediate reaction rates implemented in the chemistry scheme, the model underestimates sulfuric acid concentration by 50 %, suggesting either missing sources of atmospheric sulfuric acid or an overestimated sink term. The results emphasize the contribution from biogenic volatile organic compound emissions to particle growth by demonstrating the effects of the oxidation products of monoterpenes and 2-Methyl-3-buten-2-ol (MBO). Monoterpene oxidation products are shown to influence the nighttime particle loadings significantly, while their concentrations are insufficient to grow the particles during the day. The growth of ultrafine particles in the daytime appears to be closely related to the OH oxidation products of MBO.
C1 [Zhou, L.; Gierens, R.; Mogensen, D.; Rusanen, A.; Smolander, S.; Kulmala, M.; Boy, M.] Univ Helsinki, Dept Phys, Helsinki 00014, Finland.
[Zhou, L.] Univ Helsinki, Ctr Environm, FIN-00014 Helsinki, Finland.
[Sogachev, A.] Tech Univ Denmark, Dept Wind Energy, DK-4000 Roskilde, Denmark.
[Ortega, J.; Smith, J. N.; Harley, P. C.; Turnipseed, A.] Natl Ctr Atmospher Res, Boulder, CO 80307 USA.
[Smith, J. N.] Univ Eastern Finland, Dept Appl Phys, Kuopio 70211, Finland.
[Prenni, A. J.] Natl Pk Serv, Air Resources Div, Lakewood, CO USA.
[Levin, E. J. T.] Colorado State Univ, Dept Atmospher Sci, Ft Collins, CO 80523 USA.
[Smolander, S.] Princeton Univ, Cooperat Inst Climate Sci, NOAA, Geophys Fluid Dynam Lab, Princeton, NJ 08544 USA.
[Guenther, A. B.] Pacific NW Natl Lab, Atmospher Sci & Global Change Div, Richland, WA 99352 USA.
[Karl, T.] Univ Innsbruck, Inst Meteorol & Geophys IMGI, A-6020 Innsbruck, Austria.
RP Zhou, L (reprint author), Univ Helsinki, Dept Phys, POB 64, Helsinki 00014, Finland.
EM luxi.zhou@helsinki.fi
RI Levin, Ezra/F-5809-2010; Boy, Michael/C-2920-2015; Karl,
Thomas/D-1891-2009; Smith, James/C-5614-2008; Kulmala,
Markku/I-7671-2016; Zhou, Luxi/S-4947-2016;
OI Boy, Michael/0000-0002-8107-4524; Karl, Thomas/0000-0003-2869-9426;
Smith, James/0000-0003-4677-8224; Kulmala, Markku/0000-0003-3464-7825;
Zhou, Luxi/0000-0001-7364-741X; Gierens, Rosa/0000-0002-3879-3099;
Sogachev, Andrey/0000-0001-6683-695X; Taipale, Ditte/0000-0002-2023-2461
FU National Center for Atmospheric Research (NCAR) Advanced Study
Programme; Helsinki University Centre of Environment (HENVI); EC
[334084]; Nordic Centers of Excellence CRAICC; United States National
Science Foundation
FX We would like to thank the National Center for Atmospheric Research
(NCAR) Advanced Study Programme, the Helsinki University Centre of
Environment (HENVI), the EC Seventh Framework Program (Marie Curie
Reintegration program, "ALP-AIR", grant no. 334084) and the Nordic
Centers of Excellence CRAICC for their generous financial support. We
would like to acknowledge participants in the NCAR BEACHON project for
data sharing. We wish to express thanks to our colleagues for all the
discussions, especially to Sasha Madronich, Tuomo Nieminen and Sam Hall
for the valuable suggestions. We thank CSC-IT Center, Finland, for
providing the computing service. The National Center for Atmospheric
Research is sponsored by the United States National Science Foundation.
Any opinions, findings and conclusions or recommendations expressed in
the publication are those of the authors and do not necessarily reflect
the views of the National Science Foundation.
NR 82
TC 4
Z9 4
U1 9
U2 34
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 2015
VL 15
IS 15
BP 8643
EP 8656
DI 10.5194/acp-15-8643-2015
PG 14
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CP5UI
UT WOS:000359949700006
ER
PT J
AU Mikhailov, EF
Mironov, GN
Pohlker, C
Chi, X
Kruger, ML
Shiraiwa, M
Forster, JD
Poschl, U
Vlasenko, SS
Ryshkevich, TI
Weigand, M
Kilcoyne, ALD
Andreae, MO
AF Mikhailov, E. F.
Mironov, G. N.
Poehlker, C.
Chi, X.
Krueger, M. L.
Shiraiwa, M.
Foerster, J. -D.
Poeschl, U.
Vlasenko, S. S.
Ryshkevich, T. I.
Weigand, M.
Kilcoyne, A. L. D.
Andreae, M. O.
TI Chemical composition, microstructure, and hygroscopic properties of
aerosol particles at the Zotino Tall Tower Observatory (ZOTTO), Siberia,
during a summer campaign
SO ATMOSPHERIC CHEMISTRY AND PHYSICS
LA English
DT Article
ID SECONDARY ORGANIC AEROSOL; CLOUD CONDENSATION NUCLEI; SIZE-RESOLVED
MEASUREMENTS; BOREAL FOREST; ATMOSPHERIC AEROSOLS; WATER-UPTAKE; DROPLET
ACTIVATION; CCN ACTIVITY; ANTHROPOGENIC AEROSOL; DICARBOXYLIC-ACIDS
AB In this study we describe the hygroscopic properties of accumulation-and coarse-mode aerosol particles sampled at the Zotino Tall Tower Observatory (ZOTTO) in central Siberia (61 degrees N, 89 degrees E) from 16 to 21 June 2013. The hygroscopic growth measurements were supplemented with chemical analyses of the samples, including inorganic ions and organic/elemental carbon. In addition, the microstructure and chemical compositions of aerosol particles were analyzed by x-ray micro-spectroscopy (STXM-NEXAFS) and transmission electron microscopy (TEM). A mass closure analysis indicates that organic carbon accounted for 61 and 38% of particulate matter (PM) in the accumulation mode and coarse mode, respectively. The water-soluble fraction of organic matter was estimated to be 52 and 8% of PM in these modes. Sulfate, predominantly in the form of ammoniated sulfate, was the dominant inorganic component in both size modes: similar to 34% in the accumulation mode vs. similar to 47% in the coarse mode.
The hygroscopic growth measurements were conducted with a filter-based differential hygroscopicity analyzer (FDHA) over the range of 5-99.4% RH in the hydration and dehydration operation modes. The FDHA study indicates that both accumulation and coarse modes exhibit pronounced water uptake approximately at the same relative humidity (RH), starting at similar to 70 %, while efflorescence occurred at different humidities, i.e., at similar to 35% RH for submicron particles vs. similar to 50% RH for supermicron particles. This similar to 15% RH difference was attributed to higher content of organic material in the submicron particles, which suppresses water release in the dehydration experiments.
The kappa mass interaction model (KIM) was applied to characterize and parameterize non-ideal solution behavior and concentration-dependent water uptake by atmospheric aerosol samples in the 5-99.4% RH range. Based on KIM, the volume-based hygroscopicity parameter, kappa(v), was calculated. The kappa(v,ws) value related to the water-soluble (ws) fraction was estimated to be similar to 0.15 for the accumulation mode and similar to 0.36 for the coarse mode, respectively. The obtained kappa(v,ws) for the accumulation mode is in good agreement with earlier data reported for remote sites in the Amazon rain forest (kappa(v) approximate to 0.15) and a Colorado mountain forest (kappa(v) approximate to 0.16).
We used the Zdanovskii-Stokes-Robinson (ZSR) mixing rule to predict the chemical composition dependent hygroscopicity, kappa(v,p). The obtained kappa(v,p) values overestimate the experimental FDHA-KIM-derived kappa(v,ws) by factors of 1.8 and 1.5 for the accumulation and coarse modes, respectively. This divergence can be explained by incomplete dissolution of the hygroscopic inorganic compounds resulting from kinetic limitations due to a sparingly soluble organic coating. The TEM and STXM-NEXAFS results indicate that aged submicron (> 300 nm) and supermicron aerosol particles possess core-shell structures with an inorganic core, and are enriched in organic carbon at the mixed particle surface. The direct FDHA kinetic studies provide a bulk diffusion coefficient of water of similar to 10(-12) cm(2) s(-1) indicating a semi-solid state of the organic-rich phase leading to kinetic limitations of water uptake and release during hydration and dehydration cycles.
Overall, the present ZOTTO data set, obtained in the growing season, has revealed a strong influence of organic carbon on the hygroscopic properties of the ambient aerosols. The sparingly soluble organic coating controls hygroscopic growth, phase transitions, and microstructural rearrangement processes. The observed kinetic limitations can strongly influence the outcome of experiments performed on multi-second timescales, such as the commonly applied HTDMA (Hygroscopicity Tandem Differential Mobility Analyzer) and CCNC (Cloud Condensation Nuclei Counter) measurements.
C1 [Mikhailov, E. F.; Poehlker, C.; Chi, X.; Krueger, M. L.; Shiraiwa, M.; Foerster, J. -D.; Poeschl, U.; Andreae, M. O.] Max Planck Inst Chem, Biogeochem Dept, Mainz, Germany.
[Mikhailov, E. F.; Poehlker, C.; Chi, X.; Krueger, M. L.; Shiraiwa, M.; Foerster, J. -D.; Poeschl, U.; Andreae, M. O.] Max Planck Inst Chem, Multiphase Chem Dept, D-55128 Mainz, Germany.
[Mikhailov, E. F.; Mironov, G. N.; Vlasenko, S. S.; Ryshkevich, T. I.] St Petersburg State Univ, Inst Phys, Atmospher Phys Dept, St Petersburg 199034, Russia.
[Weigand, M.] Max Planck Inst Intelligent Syst, Modern Magnet Syst Dept, Stuttgart, Germany.
[Kilcoyne, A. L. D.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
RP Mikhailov, EF (reprint author), Max Planck Inst Chem, Biogeochem Dept, Mainz, Germany.
EM eugene.mikhailov@spbu.ru
RI Poschl, Ulrich/A-6263-2010; Mikhailov, Eugene/F-9452-2010; Ryshkevich,
Tatiana Ivanovna/I-7514-2013; Forster, Jan-David/B-8648-2014; Vlasenko,
Sergey/K-3752-2013; Kilcoyne, David/I-1465-2013; Pohlker,
Christopher/S-5207-2016; Andreae, Meinrat/B-1068-2008
OI Poschl, Ulrich/0000-0003-1412-3557; Mikhailov,
Eugene/0000-0001-5736-0996; Ryshkevich, Tatiana
Ivanovna/0000-0003-0693-1845; Forster, Jan-David/0000-0001-6758-8396;
Vlasenko, Sergey/0000-0002-3197-863X; Andreae,
Meinrat/0000-0003-1968-7925
FU Max Planck Society (MPG); Saint Petersburg State University
[11.38.650.2013, 11.42.1490.2015]; Office of Science, Office of Basic
Energy Sciences, of the US Department of Energy [DE-AC02-05CH11231]
FX This work has been supported by the Max Planck Society (MPG), Saint
Petersburg State University (grants 11.38.650.2013 and 11.42.1490.2015).
We thank the Geomodel Research Center at Saint Petersburg State
University for help with electron microscopy analysis and the team of
the V. N. Sukachev Institute of Forest (SB RAS) for field support. The
ALS is supported by the Director, Office of Science, Office of Basic
Energy Sciences, of the US Department of Energy under contract
DE-AC02-05CH11231. We thank the Helmholtz Center Berlin for the
allocation of synchrotron radiation beamtime at BESSY II. We also thank
Michael Bechtel for his constant support during the beamtime sessions.
NR 116
TC 6
Z9 6
U1 11
U2 44
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 2015
VL 15
IS 15
BP 8847
EP 8869
DI 10.5194/acp-15-8847-2015
PG 23
WC Meteorology & Atmospheric Sciences
SC Meteorology & Atmospheric Sciences
GA CP5UI
UT WOS:000359949700018
ER
PT J
AU Lv, DP
Yan, PF
Shao, YY
Li, QY
Ferrara, S
Pan, HL
Graff, GL
Polzin, B
Wang, CM
Zhang, JG
Liu, J
Xiao, J
AF Lv, Dongping
Yan, Pengfei
Shao, Yuyan
Li, Qiuyan
Ferrara, Seth
Pan, Huilin
Graff, Gordon L.
Polzin, Bryant
Wang, Chongmin
Zhang, Ji-guang
Liu, Jun
Xiao, Jie
TI High performance Li-ion sulfur batteries enabled by intercalation
chemistry
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID LITHIUM BATTERIES; ENERGY; ELECTROLYTES; ELECTRODES; CATHODE
AB The unstable interface of lithium metal in high energy density Li sulfur (Li-S) batteries raises concerns of poor cycling, low efficiency and safety issues, which may be addressed by using intercalation types of anode. Herein, a new prototype of Li-ion sulfur battery with high performance has been demonstrated by coupling a graphite anode with a sulfur cathode (2 mA h cm(-2)) after successfully addressing the interface issue of graphite in an ether based electrolyte.
C1 [Lv, Dongping; Shao, Yuyan; Li, Qiuyan; Ferrara, Seth; Pan, Huilin; Graff, Gordon L.; Zhang, Ji-guang; Liu, Jun; Xiao, Jie] Pacific NW Natl Lab, Electrochem Mat & Syst Grp, Energy & Environm Directorate, Richland, WA 99352 USA.
[Yan, Pengfei; Wang, Chongmin] Pacific NW Natl Lab, Environm Mol Sci Lab, Richland, WA 99352 USA.
[Polzin, Bryant] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
RP Xiao, J (reprint author), Pacific NW Natl Lab, Electrochem Mat & Syst Grp, Energy & Environm Directorate, Richland, WA 99352 USA.
EM jie.xiao@pnnl.gov
RI yan, pengfei/E-4784-2016; Pan, Huilin/J-9298-2016
OI yan, pengfei/0000-0001-6387-7502;
FU Energy Efficiency and Renewable Energy, Office of Vehicle Technologies
of the U.S. Department of Energy (DOE) [DEAC02-05CH11231,
DEAC02-98CH10886]; DOE's Office of Biological and Environmental Research
(BER); DOE [DE-AC05-76RLO1830]
FX This work was fully supported by the Assistant Secretary for Energy
Efficiency and Renewable Energy, Office of Vehicle Technologies of the
U.S. Department of Energy (DOE) under Contract No. DEAC02-05CH11231 for
PNNL and under DEAC02-98CH10886 under the Battery Materials Research
(BMR) program. The SEM/EDS and TEM characterization were conducted in
the William R. Wiley Environmental Molecular Sciences Laboratory
(EMSL)-a national scientific user facility located at PNNL which is
sponsored by the DOE's Office of Biological and Environmental Research
(BER). PNNL is operated by Battelle for the DOE under Contract
DE-AC05-76RLO1830.
NR 29
TC 7
Z9 7
U1 6
U2 65
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 70
BP 13454
EP 13457
DI 10.1039/c5cc05171a
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CP5UT
UT WOS:000359951200003
PM 26214797
ER
PT J
AU Hu, JZ
Hu, MY
Zhao, ZC
Xu, SC
Vjunov, A
Shi, H
Camaioni, DM
Peden, CHF
Lercher, JA
AF Hu, Jian Zhi
Hu, Mary Y.
Zhao, Zhenchao
Xu, Suochang
Vjunov, Aleksei
Shi, Hui
Camaioni, Donald M.
Peden, Charles H. F.
Lercher, Johannes A.
TI Sealed rotors for in situ high temperature high pressure MAS NMR
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID NUCLEAR-MAGNETIC-RESONANCE; SOLID-STATE NMR; SPECTROSCOPY; AL-27; P-31;
ALUMINUM; ALUMINOPHOSPHATE; ZEOLITES; ALPO4-5; DESIGN
AB Here we present the design of reusable and perfectly sealed all-zirconia MAS rotors. The rotors are used to study AlPO4-5 molecular sieve crystallization under hydrothermal conditions, high temperature high pressure cyclohexanol dehydration reaction, and low temperature metabolomics of intact biological tissue.
C1 [Hu, Jian Zhi; Hu, Mary Y.; Zhao, Zhenchao; Xu, Suochang; Vjunov, Aleksei; Shi, Hui; Camaioni, Donald M.; Peden, Charles H. F.; Lercher, Johannes A.] Pacific NW Natl Lab, Richland, WA 99352 USA.
RP Hu, JZ (reprint author), Pacific NW Natl Lab, Richland, WA 99352 USA.
EM Jianzhi.Hu@pnnl.gov
RI Hu, Jian Zhi/F-7126-2012; Shi, Hui/J-7083-2014
FU U. S. Department of Energy (DOE), Office of Basic Energy Sciences,
Division of Chemical Sciences, Geosciences Biosciences; NIH Grant [NIEHS
R01ES022176]; DOE's Office of Biological and Environmental Research; DOE
[DE-AC06-76RLO1830]
FX This work was supported by the U. S. Department of Energy (DOE), Office
of Basic Energy Sciences, Division of Chemical Sciences, Geosciences &
Biosciences and NIH Grant NIEHS R01ES022176. All experiments were
performed at the Environmental Molecular Sciences Laboratory, a national
scientific user facility sponsored by the DOE's Office of Biological and
Environmental Research located at Pacific Northwest National Laboratory
(PNNL). PNNL is a multiprogram national laboratory operated for DOE by
Battelle Memorial Institute under Contract DE-AC06-76RLO1830.
NR 32
TC 3
Z9 3
U1 6
U2 36
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 70
BP 13458
EP 13461
DI 10.1039/c5cc03910j
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CP5UT
UT WOS:000359951200004
PM 26171928
ER
PT J
AU Chung, HT
Zelenay, P
AF Chung, Hoon T.
Zelenay, Piotr
TI A simple synthesis of nitrogen-doped carbon micro- and nanotubes
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID LITHIUM-ION BATTERIES; OXYGEN REDUCTION; HIGH-CAPACITY; GRAPHENE;
ELECTROCATALYST; SUPERCAPACITORS; PERFORMANCE; STORAGE; ANODES; GROWTH
AB Nitrogen-doped carbon nanotubes (N-CNTs) have shown promising performance in a variety of applications: catalysts, catalyst supports, lithium-ion batteries and supercapacitors. While chemical vapor deposition continues to be the most common method for N-CNT fabrication, its complexity and high cost have prevented the practical implementation of N-CNTs on a larger scale. Here, we describe a new and simple method for N-CNT synthesis. This method is not only potentially scalable to any required level but also allows for the control of the tube size (20-1000 nm in diameter) and nitrogen doping levels (4-9 at%) through the selection of most suitable transition metal and heat-treatment conditions.
C1 [Chung, Hoon T.; Zelenay, Piotr] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA.
RP Zelenay, P (reprint author), Los Alamos Natl Lab, Mat Phys & Applicat Div, POB 1663, Los Alamos, NM 87545 USA.
EM zelenay@lanl.gov
RI Chung, Hoon/A-7916-2012
OI Chung, Hoon/0000-0002-5367-9294
FU Office of Energy Efficiency and Renewable Energy of the U.S. Department
of Energy through Fuel Cell Technologies Office; Los Alamos National
Laboratory Technology Maturation Fund
FX Financial support from the Office of Energy Efficiency and Renewable
Energy of the U.S. Department of Energy through Fuel Cell Technologies
Office and from Los Alamos National Laboratory Technology Maturation
Fund is gratefully acknowledged.
NR 32
TC 6
Z9 6
U1 12
U2 77
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 70
BP 13546
EP 13549
DI 10.1039/c5cc04621a
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CP5UT
UT WOS:000359951200027
PM 26221634
ER
PT J
AU Gautam, GS
Canepa, P
Malik, R
Liu, M
Perssonb, K
Ceder, G
AF Gautam, Gopalakrishnan Sai
Canepa, Pieremanuele
Malik, Rahul
Liu, Miao
Perssonb, Kristin
Ceder, Gerbrand
TI First-principles evaluation of multi-valent cation insertion into
orthorhombic V2O5
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID RECHARGEABLE MAGNESIUM BATTERIES; METAL OXIDE ELECTRODES; ION BATTERIES;
AB-INITIO; INTERCALATION; CATHODE; MG; CHALLENGE
AB A systematic first-principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V2O5 is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li+, Mg2+, Zn2+, Ca2+, and Al3+ intercalation in the alpha and delta polymorphs.
C1 [Gautam, Gopalakrishnan Sai; Canepa, Pieremanuele; Malik, Rahul] MIT, Dept Mat Sci & Engn, Cambridge, MA 02139 USA.
[Liu, Miao; Perssonb, Kristin] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Environm Energy Technol Div, Berkeley, CA 94720 USA.
[Ceder, Gerbrand] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Ceder, Gerbrand] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
RP Ceder, G (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM gceder@lbl.gov
RI Canepa, Pieremanuele/O-2344-2013; Liu, Miao/N-9937-2013;
OI Canepa, Pieremanuele/0000-0002-5168-9253; Liu, Miao/0000-0002-1843-9519;
Sai Gautam, Gopalakrishnan/0000-0002-1303-0976
FU Joint Center for Energy Storage Research (JCESR), an Energy Innovation
Hub - U.S. Department of Energy, Office of Science and Basic Energy
Sciences; [3F-31144]
FX The current work is fully supported by the Joint Center for Energy
Storage Research (JCESR), an Energy Innovation Hub funded by the U.S.
Department of Energy, Office of Science and Basic Energy Sciences. This
study is supported by Subcontract 3F-31144. The authors would like to
thank the National Energy Research Scientific Computing Center (NERSC)
for providing computing resources.
NR 28
TC 21
Z9 21
U1 12
U2 68
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 71
BP 13619
EP 13622
DI 10.1039/c5cc04947d
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CP8AN
UT WOS:000360112600008
PM 26225908
ER
PT S
AU Johnson, PD
Xu, GY
Yin, WG
AF Johnson, Peter D.
Xu, Guangyong
Yin, Wei-Guo
BE Johnson, PD
Xu, G
Yin, WG
TI Iron-Based Superconductivity Preface
SO IRON-BASED SUPERCONDUCTIVITY
SE Springer Series in Materials Science
LA English
DT Editorial Material; Book Chapter
C1 [Johnson, Peter D.; Xu, Guangyong; Yin, Wei-Guo] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Johnson, PD (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
NR 0
TC 13
Z9 13
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0933-033X
BN 978-3-319-11254-1; 978-3-319-11253-4
J9 SPRINGER SER MATER S
PY 2015
VL 211
BP V
EP VII
D2 10.1007/978-3-319-11254-1
PG 3
WC Engineering, Electrical & Electronic; Physics, Applied
SC Engineering; Physics
GA BD0RL
UT WOS:000357603500001
ER
PT S
AU Homes, CC
AF Homes, Christopher C.
BE Johnson, PD
Xu, G
Yin, WG
TI Optical and Transport Properties
SO IRON-BASED SUPERCONDUCTIVITY
SE Springer Series in Materials Science
LA English
DT Article; Book Chapter
ID T-C SUPERCONDUCTORS; IRON PNICTIDES; FERMI-LIQUID; SUM-RULE;
CONDUCTIVITY; METALS; SPECTROSCOPY; STATE; TEMPERATURE; GAP
C1 Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
RP Homes, CC (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
EM homes@bnl.gov
NR 117
TC 0
Z9 0
U1 0
U2 0
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0933-033X
BN 978-3-319-11254-1; 978-3-319-11253-4
J9 SPRINGER SER MATER S
PY 2015
VL 211
BP 187
EP 219
DI 10.1007/978-3-319-11254-1_6
D2 10.1007/978-3-319-11254-1
PG 33
WC Engineering, Electrical & Electronic; Physics, Applied
SC Engineering; Physics
GA BD0RL
UT WOS:000357603500007
ER
PT S
AU Ku, W
Berlijn, T
Wang, LM
Lee, CC
AF Ku, Wei
Berlijn, Tom
Wang, Limin
Lee, Chi-Cheng
BE Johnson, PD
Xu, G
Yin, WG
TI First-Principles Studies in Fe-Based Superconductors
SO IRON-BASED SUPERCONDUCTIVITY
SE Springer Series in Materials Science
LA English
DT Article; Book Chapter
ID HIGH-TEMPERATURE SUPERCONDUCTIVITY; FERMI-SURFACE; IRON PNICTIDES;
MAGNETIC ORDER; PHASE-DIAGRAM; INSULATOR; MODEL; WAVES; FILMS
C1 [Ku, Wei; Wang, Limin; Lee, Chi-Cheng] Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
[Ku, Wei] SUNY Stony Brook, Dept Phys, Stony Brook, NY 11790 USA.
[Berlijn, Tom] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci & Comp Sci, Oak Ridge, TN 37831 USA.
[Berlijn, Tom] Oak Ridge Natl Lab, Div Math, Oak Ridge, TN 37831 USA.
RP Ku, W (reprint author), Brookhaven Natl Lab, Condensed Matter Phys & Mat Sci Dept, Upton, NY 11973 USA.
EM weiku@bnl.gov; tberlijn@gmail.com
NR 139
TC 0
Z9 0
U1 1
U2 3
PU SPRINGER-VERLAG BERLIN
PI BERLIN
PA HEIDELBERGER PLATZ 3, D-14197 BERLIN, GERMANY
SN 0933-033X
BN 978-3-319-11254-1; 978-3-319-11253-4
J9 SPRINGER SER MATER S
PY 2015
VL 211
BP 223
EP 253
DI 10.1007/978-3-319-11254-1_7
D2 10.1007/978-3-319-11254-1
PG 31
WC Engineering, Electrical & Electronic; Physics, Applied
SC Engineering; Physics
GA BD0RL
UT WOS:000357603500008
ER
PT J
AU Shen, RX
Hong, YZ
Stankovich, JJ
Wang, ZY
Dai, S
Jin, XB
AF Shen, Rixing
Hong, Yanzhong
Stankovich, Joseph J.
Wang, Zhiyong
Dai, Sheng
Jin, Xianbo
TI Synthesis of cambered nano-walls of SnO2/rGO composites using a
recyclable melamine template for lithium-ion batteries
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID NITROGEN-DOPED GRAPHENE; SUPERIOR ELECTROCHEMICAL PERFORMANCE; ANODE
MATERIAL; FACILE SYNTHESIS; GRAPHITE OXIDE; HIGH-CAPACITY; SNO2/GRAPHENE
COMPOSITES; CYCLIC PERFORMANCE; STORAGE CAPABILITY; HOLLOW NANOSPHERES
AB Graphene and graphene/ metal oxide composite materials have attracted considerable interest for use as energy materials due to their excellent electrochemical performances. Here, we propose using melamine as a template for the synthesis of cambered nano-walls of SnO2/rGO materials. Melamine powder can effectively absorb SnO2/GO from the solution to form a core-shell structure of melamine@SnO2/GO. After thermal reduction of GO at 200 degrees C to form the melamine@SnO2/rGO, melamine was dissolved in hot water at 80 degrees C, leaving behind the cambered SnO2/rGO nano-walls. Melamine is recyclable since it precipitates when its solution cools to room temperature. The thickness of the SnO2/rGO nano-walls can be easily controlled by adjusting the mass ratio of melamine to SnO2/GO. When the mass ratio was set to ten, cambered walls of SnO2/rGO with a thickness of about 100200 nm were achieved. The resulting SnO2/rGO delivered an initial reversible capacity of 998 mA h g(-1) at a current density of 100 mA g(-1) and a capacity of 855 mA h g(-1) after 100 discharge-charge cycles in a potential range between 0.02 and 3.0 V vs. Li/Li+. It also showed good rate performance with a reversible capacity of 460 mA h g(-1) at 1 A g(-1). These high capacities can be linked to the special cambered nano-walls which ensure fast solid diffusion in addition to providing an effective liquid-channel and buffer-volume in the electrode. The proposed synthesis method is easily scalable and should be applicable to many other graphene based energy materials.
C1 [Shen, Rixing; Hong, Yanzhong; Wang, Zhiyong; Jin, Xianbo] Wuhan Univ, Hubei Key Lab Electrochem Power Sources, Coll Chem & Mol Sci, Wuhan 430072, Peoples R China.
[Stankovich, Joseph J.; Dai, Sheng] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Jin, XB (reprint author), Wuhan Univ, Hubei Key Lab Electrochem Power Sources, Coll Chem & Mol Sci, Wuhan 430072, Peoples R China.
EM xbjin@whu.edu.cn
RI Dai, Sheng/K-8411-2015;
OI Dai, Sheng/0000-0002-8046-3931; Jin, Xianbo/0000-0002-3095-8979
FU NSFCs [21173161]; MOE Program [NCET-11-0397]; Fundamental Research Funds
for Central Universities of Wuhan University; U.S. Department of
Energy's Office of Basic Energy Science, Division of Materials Sciences
and Engineering
FX This work is supported by NSFCs (21173161), the MOE Program
(NCET-11-0397), and the Fundamental Research Funds for the Central
Universities of Wuhan University. SD was supported by the U.S.
Department of Energy's Office of Basic Energy Science, Division of
Materials Sciences and Engineering.
NR 59
TC 11
Z9 11
U1 9
U2 58
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 2015
VL 3
IS 34
BP 17635
EP 17643
DI 10.1039/c5ta03166d
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CP7EL
UT WOS:000360049900018
ER
PT B
AU Law, M
Carr, DG
Vogel, SC
AF Law, Michael
Carr, David G.
Vogel, Sven C.
BE Kearley, GJ
Peterson, VK
TI Materials for the Nuclear Energy Sector
SO NEUTRON APPLICATIONS IN MATERIALS FOR ENERGY
SE Neutron Scattering Applications and Techniques
LA English
DT Article; Book Chapter
ID RESIDUAL-STRESS MEASUREMENTS; NEUTRON-SCATTERING TECHNIQUES;
FINITE-ELEMENT ANALYSIS; HIGH-TEMPERATURE; MECHANICAL RESPONSE;
ZIRCONIUM ALLOYS; ZIRCALOY-4 WELD; URANIUM-DIOXIDE; DIFFRACTION; TEXTURE
AB Current and future nuclear-technologies such as fission and fusion reactor-systems depend on well-characterized structural materials, underpinned by reliable material-models. The response of the material must be understood with science-based models, under operating and accident conditions which include irradiation, high temperature and stress, corrosive environments, and magnetic fields. Neutron beams offer methods of characterizing and understanding the effects of radiation on material behaviour such as yield and tensile strength, toughness, embrittlement, fatigue and corrosion resistance. Neutron-analysis techniques improve our understanding of radiation damage, which is essential in guiding the development of new materials.
C1 [Law, Michael; Carr, David G.] Australian Nucl Sci & Technol Org, Lucas Heights, NSW, Australia.
[Vogel, Sven C.] Los Alamos Natl Lab, Los Alamos, MN USA.
RP Law, M (reprint author), Australian Nucl Sci & Technol Org, Lucas Heights, NSW, Australia.
EM michael.law@ansto.gov.au; david.carr@ansto.gov.au; sven@lanl.gov
OI Vogel, Sven C./0000-0003-2049-0361
NR 64
TC 0
Z9 0
U1 1
U2 2
PU SPRINGER
PI NEW YORK
PA 233 SPRING STREET, NEW YORK, NY 10013, UNITED STATES
BN 978-3-319-06656-1; 978-3-319-06655-4
J9 NEUTRON SCATT APPL T
PY 2015
BP 61
EP 82
DI 10.1007/978-3-319-06656-1_4
D2 10.1007/978-3-319-06656-1
PG 22
WC Energy & Fuels; Nanoscience & Nanotechnology
SC Energy & Fuels; Science & Technology - Other Topics
GA BD0SY
UT WOS:000357684300006
ER
PT S
AU Sunay, UR
Zvanut, ME
Allerman, AA
AF Sunay, U. R.
Zvanut, M. E.
Allerman, A. A.
BE Wetzel, C
Ryou, JH
Manfra, M
TI The effects of Al on the neutral Mg acceptor impurity in AlxGa1-xN
SO PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 12,
NO 4-5
SE Physica Status Solidi C-Current Topics in Solid State Physics
LA English
DT Proceedings Paper
CT 5th International Symposium on Growth of III-Nitrides (ISGN)
CY MAY 18-22, 2014
CL Atlanta, GA
DE AlGaN; Mg-doping; activation; EPR
ID ALGAN; GAN; ALLOYS
AB High hole concentrations in AlxGa1-xN become increasingly difficult to obtain as the concentration of Al increases. It is well known in GaN and related alloys that hole concentration is directly affected by compensation and extended defects. Using electron paramagnetic resonance (EPR) spectroscopy, we studied the amount of neutral Mg in AlxGa1-xN with x = 0 to 0.28. 0.4-0.9 mu m thick Mg-doped AlxGa1-xN films were grown by metal-organic chemical vapour deposition and annealed at 900 degrees C anneal in N-2. EPR measurements indicate that the amount of neutral Mg decreased by 60% in AlxGa1-xN films for x = 0.18 and 0.28 as compared to x= 0.00 and 0.08. Experiments also showed that the lower neutral Mg for higher Al compositions trend did not depend on threading dislocation densities in the range of 3-20x10(9) cm(-2), capping the surface with 5 nm of P+ GaN, or detailed annealing conditions. Additional studies show that oxygen and carbon concentrations are insufficient to account for the decrease in neutral Mg observed in the samples. Although the study cannot isolate the cause for the decrease in neutral Mg, the results clearly demonstrate that the acceptor concentration decreases with increasing Al, providing an additional limitation to achieving high hole densities. (c) 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
C1 [Sunay, U. R.; Zvanut, M. E.] Univ Alabama Birmingham, Dept Phys, Birmingham, AL 35294 USA.
[Allerman, A. A.] Sandia Natl Labs, Albuquerque, NM 87123 USA.
RP Sunay, UR (reprint author), Univ Alabama Birmingham, Dept Phys, 1530 3rd Ave S, Birmingham, AL 35294 USA.
EM ustuns1@uab.edu
NR 11
TC 0
Z9 0
U1 4
U2 13
PU WILEY-V C H VERLAG GMBH
PI WEINHEIM
PA PAPPELALLEE 3, W-69469 WEINHEIM, GERMANY
SN 1862-6351
J9 PHYS STATUS SOLIDI C
PY 2015
VL 12
IS 4-5
BP 357
EP 360
DI 10.1002/pssc.201400184
PG 4
WC Physics, Condensed Matter
SC Physics
GA BD3TX
UT WOS:000360150100007
ER
PT J
AU Wolff-Goodrich, S
Lin, F
Markus, IM
Nordlund, D
Xin, HL
Asta, M
Doeff, MM
AF Wolff-Goodrich, Silas
Lin, Feng
Markus, Isaac M.
Nordlund, Dennis
Xin, Huolin L.
Asta, Mark
Doeff, Marca M.
TI Tailoring the surface properties of LiNi0.4Mn0.4Co0.2O2 by titanium
substitution for improved high voltage cycling performance
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID LITHIUM-ION BATTERIES; RAY-ABSORPTION SPECTROSCOPY; MANGANESE-COBALT
OXIDE; CATHODE MATERIALS; INSERTION MATERIAL; LICO1/3NI1/3MN1/3O2
AB The present study aims to provide insights into the behavior of LiNi0.4Mn0.4Co0.2O2 (NMC442) and LiNi0.4Mn0.4Co0.18Ti0.02O2 (NMC442-Ti02) cathode materials under galvanostatic cycling to high potentials, in the context of previous work which predicted that Ti-substituted variants should deliver higher capacities and exhibit better cycling stability than the unsubstituted compounds. It is found that NMC cathodes containing Ti show equivalent capacity fading but greater specific capacity than those without Ti in the same potential range. When repeatedly charged to the same degree of delithiation, NMC cathodes containing Ti showed better capacity retention. Soft X-ray absorption spectroscopy (XAS) spectra for Mn and Co indicated increased reduction in these elements for NMC cathodes without Ti, indicating that the substitution of Ti for Co acts to suppress the formation of a high impedance rock salt phase at the surface of NMC cathode particles. The results of this study validate the adoption of a facile change to existing NMC chemistries to improve cathode capacity retention under high voltage cycling conditions.
C1 [Wolff-Goodrich, Silas; Markus, Isaac M.; Asta, Mark] Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
[Lin, Feng; Doeff, Marca M.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Energy Storage & Distributed Resources Div, Berkeley, CA 94720 USA.
[Nordlund, Dennis] SLAC Natl Accelerator Lab, Stanford Synchrotron Radiat Lightsource, Menlo Pk, CA 94025 USA.
[Xin, Huolin L.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Wolff-Goodrich, S (reprint author), Univ Calif Berkeley, Dept Mat Sci & Engn, Berkeley, CA 94720 USA.
EM swolffgoodrich@berkeley.edu; flin@lbl.gov; mmdoeff@lbl.gov
RI Xin, Huolin/E-2747-2010; Nordlund, Dennis/A-8902-2008
OI Xin, Huolin/0000-0002-6521-868X; Nordlund, Dennis/0000-0001-9524-6908
FU Assistant Secretary for Energy Efficiency and Renewable Energy, Office
of Vehicle Technologies of the U.S. Department of Energy
[DE-AC02-05CH11231]; U.S. Department of Energy Office of Science
Facility, at Brookhaven National Laboratory [DE-SC0012704]; U.S.
Department of Energy, Office of Science, Office of Basic Energy Sciences
[DE-AC02-76SF00515]
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. This research
used the Hitachi dedicated STEM of the Center for Functional
Nanomaterials, which is a U.S. Department of Energy Office of Science
Facility, at Brookhaven National Laboratory under Contract No.
DE-SC0012704. The synchrotron X-ray 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. Use of the Stanford Synchrotron
Radiation Lightsource, SLAC National Accelerator Laboratory, is
supported by the U.S. Department of Energy, Office of Science, Office of
Basic Energy Sciences under Contract No. DE-AC02-76SF00515.
NR 16
TC 3
Z9 3
U1 5
U2 32
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 2015
VL 17
IS 34
BP 21778
EP 21781
DI 10.1039/c5cp03228h
PG 4
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CP6CG
UT WOS:000359971300001
PM 26247817
ER
PT J
AU Lechner, BAJ
Hedgeland, H
Jardine, AP
Allison, W
Hinch, BJ
Ellis, J
AF Lechner, Barbara A. J.
Hedgeland, Holly
Jardine, Andrew P.
Allison, William
Hinch, B. J.
Ellis, John
TI Vibrational lifetimes and friction in adsorbate motion determined from
quasi-elastic scattering
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID SURFACE-PHONON-DISPERSION; METAL-SURFACES; DIFFUSION; CU(111);
RESOLUTION; DYNAMICS
AB The vibrational excitation of molecules adsorbed on a surface is typically probed by spectroscopic techniques such as infrared or Raman spectroscopy. In the present article we demonstrate an alternative method to determine vibrational lifetimes of adsorbate molecules using quasi-elastic helium atom scattering (QHAS). As a probe of diffusive motion of molecules on surfaces QHAS is well established. Here, we demonstrate that QHAS can also be used to probe the vibrational lifetime of a molecule in its adsorption well. Measurements of cyclopentadienyl, C5H5, on Cu(111) allow us to distinguish two substrate phonon modes as well as two molecular vibrational modes, perpendicular and parallel to the surface. We further find that the dephasing of the vibrational motion corresponds to the friction determined in previous diffusion measurements.
C1 [Lechner, Barbara A. J.; Hedgeland, Holly; Jardine, Andrew P.; Allison, William; Ellis, John] Univ Cambridge, Cavendish Lab, Cambridge CB3 0HE, England.
[Hinch, B. J.] Rutgers State Univ, Dept Chem & Chem Biol, Piscataway, NJ 08854 USA.
RP Lechner, BAJ (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM bajl2@cam.ac.uk
RI Lechner, Barbara/F-4963-2013
OI Lechner, Barbara/0000-0001-9974-1738
FU EPSRC [EP/E0049621]; Austrian Academy of Sciences; Royal Society; US
National Science Foundation [CHE1124879]
FX Financial support by the EPSRC (EP/E0049621), the Austrian Academy of
Sciences (BAJL), the Royal Society (APJ) and the US National Science
Foundation (CHE1124879, BJH) is gratefully acknowledged.
NR 29
TC 1
Z9 1
U1 1
U2 6
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 2015
VL 17
IS 34
BP 21819
EP 21823
DI 10.1039/c5cp03123k
PG 5
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CP6CG
UT WOS:000359971300007
PM 26204093
ER
PT J
AU Chen, CL
Dong, CL
Chen, CH
Wu, JW
Lu, YR
Lin, CJ
Liou, SYH
Tseng, CM
Kumar, K
Wei, DH
Guo, JH
Chou, WC
Wu, MK
AF Chen, Chi Liang
Dong, Chung-Li
Chen, Chia-Hao
Wu, Jen-Wei
Lu, Ying-Rui
Lin, Chin-Jung
Liou, Sofia Ya Hsuan
Tseng, Chuan-Ming
Kumar, Krishna
Wei, Da-Hua
Guo, Jinghua
Chou, Wu-Ching
Wu, Maw-Kuen
TI Electronic properties of free-standing TiO2 nanotube arrays fabricated
by electrochemical anodization
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID X-RAY-ABSORPTION; TRANSITION-METAL COMPOUNDS; POLARIZATION DEPENDENCE;
TITANIUM; ANATASE; DEGRADATION; PHENOL; LENGTH; FILMS; FIELD
AB Nanotubular TiO2 has attracted considerable attention owing to its unique functional properties, including high surface area and vectorial charge transport along the nanotube, making it a good photocatalytic material. Anodic TiO2-nanotube (TiNT) arrays on a Ti foil substrate were prepared by electrochemical anodic oxidation and SEM/HRTEM/XRD analyses have suggested that the walls of TiO2 tubes are formed from stacked [101] planes (anatase). Both HRTEM and XRD indicate an interplanar spacing of d(101) = 0.36 nm in the wall structure. Despite the large amount of work done on nanotube synthesis, a thorough investigation of the electronic and atomic structures of free-standing TiNT arrays has not yet been carried out. X-ray absorption spectroscopy (XAS), resonant inelastic X-ray scattering (RIXS) and scanning photoelectron microscopy (SPEM) are employed herein to examine the electronic and atomic structures at the top and bottom of TiNT arrays. These analyses demonstrate the presence of mixed valence states of the Ti ions (Ti3+ and Ti4+) and a structural distortion at the bottom cap region of the TiNT. Additionally, the results obtained herein suggest the formation of a defective anatase phase at the bottom cap barrier layer between the Ti foil substrate and TiNT during the growth of electrochemically anodized nanotubes.
C1 [Chen, Chi Liang; Wu, Jen-Wei; Tseng, Chuan-Ming; Wu, Maw-Kuen] Acad Sinica, Inst Phys, Taipei 11529, Taiwan.
[Dong, Chung-Li] Tamkang Univ, Dept Phys, Tamsui 25137, Taiwan.
[Dong, Chung-Li; Chen, Chia-Hao; Wu, Jen-Wei; Lu, Ying-Rui] Natl Synchrotron Radiat Res Ctr, Hsinchu 30076, Taiwan.
[Lin, Chin-Jung] Natl Ilan Univ, Dept Environm Engn, Taipei, Taiwan.
[Liou, Sofia Ya Hsuan] Natl Taiwan Univ, Dept Geosci, Taipei 10764, Taiwan.
[Kumar, Krishna] Inst Technol Tallaght ITT Dublin Tallaght, Dept Sci, Dublin 24, Ireland.
[Wei, Da-Hua] Natl Taipei Univ Technol, Dept Mech Engn, Taipei 106, Taiwan.
[Guo, Jinghua] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Adv Light Source, Berkeley, CA 94720 USA.
[Chou, Wu-Ching] Natl Chiao Tung Univ, Dept Electrophys, Hsincchu 30010, Taiwan.
RP Chen, CL (reprint author), Acad Sinica, Inst Phys, Taipei 11529, Taiwan.
EM clchen@phys.sinica.edu.tw; cldong@mail.tku.edu.tw
FU Ministry of Science and Technology (MoST) [MOST 101-212-M-213-004-MY3,
102-2112-M-001-004-MY3]
FX This work was supported by the Ministry of Science and Technology (MoST)
(formerly the National Science Council (NSC)) of Taiwan, under contract
no. MOST 101-212-M-213-004-MY3 and 102-2112-M-001-004-MY3. The authors
are grateful to NSRRC for providing beamtime and beamline support.
NR 30
TC 8
Z9 8
U1 6
U2 33
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 2015
VL 17
IS 34
BP 22064
EP 22071
DI 10.1039/c5cp02888d
PG 8
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CP6CG
UT WOS:000359971300034
PM 26234367
ER
PT J
AU Mandelli, D
Prescott, S
Smith, C
Alfonsi, A
Rabiti, C
Cogliati, J
Kinoshita, R
AF Mandelli, Diego
Prescott, Steven
Smith, Curtis
Alfonsi, Andrea
Rabiti, Cristian
Cogliati, Joshua
Kinoshita, Robert
TI A Flooding Induced Station Blackout Analysis for a Pressurized Water
Reactor Using the RISMC Toolkit
SO SCIENCE AND TECHNOLOGY OF NUCLEAR INSTALLATIONS
LA English
DT Article
ID SYSTEMS
AB In this paper we evaluate the impact of a power uprate on a pressurized water reactor (PWR) for a tsunami-induced flooding test case. This analysis is performed using the RISMC toolkit: the RELAP-7 and RAVEN codes. RELAP-7 is the new generation of system analysis codes that is responsible for simulating the thermal-hydraulic dynamics of PWRand boiling water reactor systems. RAVEN has two capabilities: to act as a controller of the RELAP-7 simulation (e.g., component/system activation) and to perform statistical analyses. In our case, the simulation of the flooding is performed by using an advanced smooth particle hydrodynamics code called NEUTRINO. The obtained results allow the user to investigate and quantify the impact of timing and sequencing of events on system safety. In addition, the impact of power uprate is determined in terms of both core damage probability and safety margins.
C1 [Mandelli, Diego; Prescott, Steven; Smith, Curtis; Alfonsi, Andrea; Rabiti, Cristian; Cogliati, Joshua; Kinoshita, Robert] INL, Idaho Falls, ID 83415 USA.
RP Mandelli, D (reprint author), INL, 2525 Fremont Ave, Idaho Falls, ID 83415 USA.
EM diego.mandelli@inl.gov
OI Alfonsi, Andrea/0000-0003-2866-4346
NR 24
TC 0
Z9 0
U1 0
U2 5
PU HINDAWI PUBLISHING CORPORATION
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 2015
AR 308163
DI 10.1155/2015/308163
PG 14
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA CP1HY
UT WOS:000359628100001
ER
PT J
AU Das, T
Lookman, T
Bandi, MM
AF Das, Tamoghna
Lookman, T.
Bandi, M. M.
TI A minimal description of morphological hierarchy in two-dimensional
aggregates
SO SOFT MATTER
LA English
DT Article
ID 2ND VIRIAL-COEFFICIENT; PHASE-BEHAVIOR; CORRESPONDING-STATES; LYSOZYME
SOLUTIONS; LIQUID; PROTEINS; NANOPARTICLES; PARTICLES; MATTER; DIAGRAMS
AB A dimensionless parameter L is proposed to describe a hierarchy of morphologies in two-dimensional (2D) aggregates formed due to varying competition between short-range attraction and long-range repulsion. Structural transitions from finite non-compact to compact to percolated structures are observed in the configurations simulated by molecular dynamics at a constant temperature and density. Configurational randomness across the transition, measured by the two-body excess entropy S-2, exhibits data collapse with the average potential energy (epsilon) over bar of the systems. Independent master curves are presented among S2, the reduced second virial coefficient B-2* and L, justifying this minimal description. This work lays out a coherent basis for the study of 2D aggregate morphologies relevant to diverse nano- and bio-processes.
C1 [Das, Tamoghna; Bandi, M. M.] OIST Grad Univ, Collect Interact Unit, Onna, Okinawa 9040495, Japan.
[Lookman, T.] Los Alamos Natl Lab, Div Theoret, Los Alamos, NM 87545 USA.
RP Bandi, MM (reprint author), OIST Grad Univ, Collect Interact Unit, Onna, Okinawa 9040495, Japan.
EM tamoghna.das@oist.jp; txl@lanl.gov; bandi@oist.jp
FU Collective Interactions Unit at the Okinawa Institute of Science and
Technology Graduate University; National Nuclear Security Administration
of the U. S. Department of Energy at Los Alamos National Laboratory
[DE-AC52-06NA25396]
FX TD and MMB were supported by the Collective Interactions Unit at the
Okinawa Institute of Science and Technology Graduate University. TL
conducted this work 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 61
TC 5
Z9 5
U1 2
U2 6
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 2015
VL 11
IS 34
BP 6740
EP 6746
DI 10.1039/c5sm01222h
PG 7
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CP7LY
UT WOS:000360070700002
PM 26107688
ER
PT J
AU Sharma, VK
Mamontov, E
Anunciado, DB
O'Neill, H
Urban, VS
AF Sharma, V. K.
Mamontov, E.
Anunciado, D. B.
O'Neill, H.
Urban, V. S.
TI Effect of antimicrobial peptide on the dynamics of phosphocholine
membrane: role of cholesterol and physical state of bilayer
SO SOFT MATTER
LA English
DT Article
ID ELASTIC NEUTRON-SCATTERING; UNILAMELLAR VESICLES; MOLECULAR-MECHANISM;
CIRCULAR-DICHROISM; LATERAL DIFFUSION; PHASE-TRANSITION; X-RAY;
MELITTIN; NMR; MICELLES
AB Antimicrobial peptides are universal in all forms of life and are well known for their strong interaction with the cell membrane. This makes them a popular target for investigation of peptide-lipid interactions. Here we report the effect of melittin, an important antimicrobial peptide, on the dynamics of membranes based on 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipid in both the solid gel and fluid phases. To probe the phase transition, elastic neutron intensity temperature scans have been carried out on DMPC-based unilamellar vesicles (ULV) with and without melittin. We have found that addition of a small amount (0.2 mol%) melittin eliminates the steep fall in the elastic intensity at 296 K associated with the solid gel to fluid phase transition, which is observed for pure DMPC vesicles. Quasielastic neutron scattering (QENS) experiments have been carried out on DMPC ULV in the solid gel and fluid phases with and without 0.2 mol% melittin. The data analysis invariably shows the presence of lateral and internal motions of the DMPC molecule. We found that melittin does have a profound effect on the dynamics of lipid molecules, especially on the lateral motion, and affects it in a different way, depending on the phase of the bilayers. In the solid gel phase, it acts as a plasticizer, enhancing the lateral motion of DMPC. However, in the fluid phase it acts as a stiffening agent, restricting the lateral motion of the lipid molecules. These observations are consistent with the mean squared displacements extracted from the elastic intensity temperature scans. Their importance lies in the fact that many membrane processes, including signaling and energy transduction pathways, are controlled to a great extent by the lateral diffusion of lipids in the membrane. To investigate the effect of melittin on vesicles supplemented with cholesterol, QENS experiments have also been carried out on DMPC ULV with cholesterol in the presence and absence of 0.2 mol% melittin. Remarkably, the effects of melittin on the membrane dynamics disappear in the presence of 20 mol% cholesterol. Our measurements indicate that the destabilizing effect of the peptide melittin on membranes can be mitigated by the presence of cholesterol. This study might provide new insights into the mechanism of action of antimicrobial peptides and their selective toxicity towards foreign microorganisms.
C1 [Sharma, V. K.; Anunciado, D. B.; O'Neill, H.; Urban, V. S.] Oak Ridge Natl Lab, Biol & Soft Matter Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA.
[Sharma, V. K.] Bhabha Atom Res Ctr, Div Solid State Phys, Mumbai 400085, Maharashtra, India.
[Mamontov, E.] Oak Ridge Natl Lab, Chem & Engn Mat Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA.
RP Sharma, VK (reprint author), Oak Ridge Natl Lab, Biol & Soft Matter Div, Neutron Sci Directorate, Oak Ridge, TN 37831 USA.
EM sharmavk@ornl.gov
RI Urban, Volker/N-5361-2015; Mamontov, Eugene/Q-1003-2015;
OI Urban, Volker/0000-0002-7962-3408; Mamontov, Eugene/0000-0002-5684-2675;
O'Neill, Hugh/0000-0003-2966-5527
FU Scientific User Facilities Division, Office of Basic Energy Sciences, US
Department of Energy; Center for Structural Molecular Biology - Office
of Biological and Environmental Research [ERKP291]
FX Research conducted at ORNL's Spallation Neutron Source, was sponsored by
the Scientific User Facilities Division, Office of Basic Energy
Sciences, US Department of Energy. H.O'N acknowledges support of the
Center for Structural Molecular Biology funded by the Office of
Biological and Environmental Research (ERKP291).
NR 61
TC 6
Z9 7
U1 3
U2 24
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 2015
VL 11
IS 34
BP 6755
EP 6767
DI 10.1039/c5sm01562f
PG 13
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CP7LY
UT WOS:000360070700004
PM 26212615
ER
PT J
AU Ting, CL
Jones, BH
Frischknecht, AL
Spoerke, ED
Stevens, MJ
AF Ting, Christina L.
Jones, Brad H.
Frischknecht, Amalie L.
Spoerke, Erik D.
Stevens, Mark J.
TI Amphiphilic triblocks to control assembly of mixed or segregated
bilayers and monolayers
SO SOFT MATTER
LA English
DT Article
ID BLOCK-COPOLYMER VESICLES; CONSISTENT-FIELD THEORY; MONTE-CARLO; DIBLOCK
COPOLYMERS; AQUEOUS-SOLUTIONS; DILUTE-SOLUTION; DRUG-DELIVERY;
MEMBRANES; BEHAVIOR; THERMODYNAMICS
AB Triblock amphiphilic molecules composed of three distinct segments provide a large parameter space to obtain self-assembled structures beyond what is achievable with conventional amphiphiles. To obtain a molecular understanding of the thermodynamics of self-assembly, we develop a coarse-grained triblock polymer model and apply self-consistent field theory to investigate the packing mechanism into layer structures. By tuning the structural and interaction asymmetry, we are able to obtain bilayers and monolayers, where the latter may additionally be mixed (symmetric) or segregated (asymmetric). Of particular interest for a variety of applications are the asymmetric monolayers, where segregation of end blocks to opposite surfaces is expected to have important implications for the development of functional nanotubes and vesicles with distinct surface chemistries.
C1 [Ting, Christina L.; Jones, Brad H.; Spoerke, Erik D.] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Frischknecht, Amalie L.; Stevens, Mark J.] Sandia Natl Labs, Ctr Integrated Technol, Albuquerque, NM 87185 USA.
RP Ting, CL (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM clting@sandia.gov
RI Frischknecht, Amalie/N-1020-2014
OI Frischknecht, Amalie/0000-0003-2112-2587
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]; Harry S. Truman Fellowship in National Security
Science and Engineering; U.S. Department of Energy (DOE), Office of
Science, Basic Energy Sciences (BES), Division of Materials Sciences and
Engineering; Sandia Laboratory Directed Research and Development (LDRD)
program
FX Sandia National Laboratories is a multi-program laboratory operated by
Sandia Corporation, a wholly owned subsidiary of Lockheed Martin
Company, for the U.S. Department of Energy's National Nuclear Security
Administration under contract DE-AC04-94AL85000. CLT is thankful for
support from the Harry S. Truman Fellowship in National Security Science
and Engineering. Research of BHJ, EDS, and MJS supported by the U.S.
Department of Energy (DOE), Office of Science, Basic Energy Sciences
(BES), Division of Materials Sciences and Engineering. ALF acknowledges
support from the Sandia Laboratory Directed Research and Development
(LDRD) program.
NR 43
TC 0
Z9 0
U1 1
U2 31
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 2015
VL 11
IS 34
BP 6800
EP 6807
DI 10.1039/c5sm01447f
PG 8
WC Chemistry, Physical; Materials Science, Multidisciplinary; Physics,
Multidisciplinary; Polymer Science
SC Chemistry; Materials Science; Physics; Polymer Science
GA CP7LY
UT WOS:000360070700008
PM 26223906
ER
PT S
AU Wijayasekara, D
Manic, M
Gertman, D
AF Wijayasekara, Dumidu
Manic, Milos
Gertman, David
GP IEEE
TI Data Driven Fuel Efficient Driving Behavior Feedback for Fleet Vehicles
SO 2015 8TH INTERNATIONAL CONFERENCE ON HUMAN SYSTEM INTERACTIONS (HSI)
SE Conference on Human System Interaction
LA English
DT Proceedings Paper
CT 8th International Conference on Human System Interactions (HSI)
CY JUN 25-27, 2015
CL Warsaw, POLAND
SP Inst Elect & Elect Engineers, IEEE Ind Elect Soc, Gdansk Univ Technol, Minist Sci & Higher Educ, Gdansk Univ Technol, Fac Elect Telecommunicat & Informat
DE Eco-driving; visualization; fuel efficiency; driver feedback; passive
driver assistance
ID DEVICES
AB Dependency of the transport sector on fossil fuels is encouraging a significant amount of research in to improving fuel efficiency in vehicles. Three primary techniques are identified for vehicle fuel efficiency improvement: 1) vehicle technology improvements such as drivetrain improvements, 2) traffic infrastructure improvements such as traffic flow management and route selection, and 3) driver behavior changes such as acceleration and deceleration profiles. Out of the 3 techniques, driver behavior changing has the least implementation cost and is able to provide immediate results. Thus, this paper presents a fuel efficient driving behavior identification and feedback architecture that is specific to fleet vehicles. The presented method utilizes historical data from fleet drivers on specific routes and generates fuel optimal velocity profiles that do not affect travel time. The identified velocity profile is the prompted to the driver via a low-cost plug-and-play style un-obstructive display. The display uses an intuitive and easily understandable visualization to prompt drivers on fuel efficient velocity. The presented architecture was tested on the Idaho National Laboratory (INL) bus fleet in real-world driving conditions and was shown to be able to increase the fuel economy by 9% and 20% in two different driving scenarios.
C1 [Wijayasekara, Dumidu; Manic, Milos] Virginia Commonwealth Univ, Richmond, VA 23284 USA.
[Gertman, David] INL, Idaho Falls, ID USA.
RP Wijayasekara, D (reprint author), Virginia Commonwealth Univ, Richmond, VA 23284 USA.
EM dumidu.wijayasekara@gmail.com; misko@ieee.org; david.gertman@inl.gov
NR 25
TC 0
Z9 0
U1 1
U2 1
PU IEEE
PI NEW YORK
PA 345 E 47TH ST, NEW YORK, NY 10017 USA
SN 2158-2246
BN 978-1-4673-6936-7
J9 C HUM SYST INTERACT
PY 2015
BP 75
EP 81
PG 7
WC Computer Science, Theory & Methods; Engineering, Electrical & Electronic
SC Computer Science; Engineering
GA BD2XA
UT WOS:000359369800011
ER
PT S
AU Chang, L
Mezrag, C
Moutarde, H
Roberts, CD
Rodriguez-Quintero, J
Sabatie, F
AF Chang, L.
Mezrag, C.
Moutarde, H.
Roberts, C. D.
Rodriguez-Quintero, J.
Sabatie, F.
BE DiDomenico, A
Mavromatos, NE
Mitsou, VA
Skliros, D
TI DSE inspired model for the pion's valence dressed-quark GPD
SO 4TH SYMPOSIUM ON PROSPECTS IN THE PHYSICS OF DISCRETE SYMMETRIES
(DISCRETE2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 4th Symposium on Prospects in the Physics of Discrete Symmetries
(DISCRETE)
CY DEC 02-06, 2014
CL London, ENGLAND
SP London Ctr Terauniverse Studies, European Res Council, London Inst Field Theory & Particle Phys, Kings Coll London
ID GENERALIZED PARTON DISTRIBUTIONS; DEEP INELASTIC-SCATTERING; VIRTUAL
COMPTON-SCATTERING; PERTURBATION-THEORY; FORM-FACTOR; NJL MODEL; QCD;
FEATURES; THEOREM; MESONS
AB We sketch here an approach to the computation of genaralised parton distributions (GPDs), based upon a rainbow-ladder (RL) truncation of QCD's Dyson-Schwinger equations and exemplified via the pion's valence dressed-quark GPD, H-pi(v)(x,xi,t). Our analysis focuses on the case of zero skewness, xi = 0, and underlines that the impulse-approximation used hitherto to define the pion's valence dressed-quark GPD is generally invalid owing to omission of contributions from the gluons which bind dressed-qtrirks into the pion. A simple correction enables us to identify a practicable improvement to the approximation for H-pi(v) (x, 0, t), expressed as the Radon transform of a single amplitude. Therewith we obtain results for H-pi(v) (x, 0, t) and the associated impact-parameter dependent distribution, q(pi)(v)(x,vertical bar(B) over right arrow (perpendicular to)vertical bar) which provide a qualitatively sound picture of the pion's dressed-quark structure at an hadronic scale.
C1 [Chang, L.] Univ Adelaide, Sch Chem & Phys, CSSM, Adelaide, SA 5005, Australia.
[Mezrag, C.; Moutarde, H.; Sabatie, F.] Ctr Etud Saclay, IRFU Serv Phys Nucl, F-91191 Gif Sur Yvette, France.
[Roberts, C. D.] Argonne Natl Lab, Div Phys, Argonne, IL 60439 USA.
[Rodriguez-Quintero, J.] Univ Huelva, Fac Ciencias Expt, Dept Fis Aplicada, E-21071 Huelva, Spain.
RP Chang, L (reprint author), Univ Adelaide, Sch Chem & Phys, CSSM, Adelaide, SA 5005, Australia.
EM jose.rodriguez@dfaie.uhu.es
RI Sabatie, Franck/K-9066-2015; Rodriguez-Quintero, Jose/L-3229-2014
OI Sabatie, Franck/0000-0001-7031-3975; Rodriguez-Quintero,
Jose/0000-0002-1651-5717
NR 68
TC 1
Z9 1
U1 1
U2 2
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 631
AR 012062
DI 10.1088/1742-6596/631/1/012062
PG 14
WC Physics, Multidisciplinary
SC Physics
GA BD3CU
UT WOS:000359478900062
ER
PT S
AU Ito, S
Aguilar-Arevalo, A
Aoki, M
Blecher, M
Britton, DI
Bryman, DA
vom Bruch, D
Chen, S
Comfort, J
Cuen-Rochin, S
Doria, L
Gumplinger, P
Hussein, A
Igarashi, Y
Kettell, S
Kurchaninov, L
Littenberg, L
Malbrunot, C
Mischke, RE
Numao, T
Protopopescu, D
Sher, A
Sullivan, T
Vavilov, D
AF Ito, S.
Aguilar-Arevalo, A.
Aoki, M.
Blecher, M.
Britton, D. I.
Bryman, D. A.
vom Bruch, D.
Chen, S.
Comfort, J.
Cuen-Rochin, S.
Doria, L.
Gumplinger, P.
Hussein, A.
Igarashi, Y.
Kettell, S.
Kurchaninov, L.
Littenberg, L.
Malbrunot, C.
Mischke, R. E.
Numao, T.
Protopopescu, D.
Sher, A.
Sullivan, T.
Vavilov, D.
BE DiDomenico, A
Mavromatos, NE
Mitsou, VA
Skliros, D
TI Status of the PIENU experiment at TRIUMF
SO 4TH SYMPOSIUM ON PROSPECTS IN THE PHYSICS OF DISCRETE SYMMETRIES
(DISCRETE2014)
SE Journal of Physics Conference Series
LA English
DT Proceedings Paper
CT 4th Symposium on Prospects in the Physics of Discrete Symmetries
(DISCRETE)
CY DEC 02-06, 2014
CL London, ENGLAND
SP London Ctr Terauniverse Studies, European Res Council, London Inst Field Theory & Particle Phys, Kings Coll London
ID BRANCHING RATIO; DECAY
AB The PIENU experiment at TRIUMF aims to measure the branching ratio of pion decays R = Gamma(pi(+)-> e(+)nu(e) + pi(+)-> e(+)nu(e gamma))/Gamma(pi(+)->mu(+)nu(mu) + ->mu(+)nu(mu gamma)) with precision <0.1%, providing a stringent test of the Standard Model hypothesis of electron-muon universality and a search for new physics.
C1 [Ito, S.; Aoki, M.] Osaka Univ, Toyonaka, Osaka 5600043, Japan.
[Aguilar-Arevalo, A.] Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City 04510, DF, Mexico.
[Blecher, M.] Virginia Tech, Blacksburg, VA 24061 USA.
[Britton, D. I.; Protopopescu, D.] Univ Glasgow, Glasgow, Lanark, Scotland.
[Bryman, D. A.; vom Bruch, D.; Cuen-Rochin, S.; Malbrunot, C.; Sullivan, T.] Univ British Columbia, Vancouver, BC V6T 1Z1, Canada.
[Chen, S.] Tsinghua Univ, Beijing 100084, Peoples R China.
[Comfort, J.] Arizona State Univ, Tempe, AZ 85287 USA.
[Doria, L.; Gumplinger, P.; Kurchaninov, L.; Mischke, R. E.; Numao, T.; Sher, A.; Vavilov, D.] TRIUMF, Vancouver, BC V6T 2A3, Canada.
[Hussein, A.] Univ No British Columbia, Prince George, BC V2N 4Z9, Canada.
[Igarashi, Y.] KEK, Tsukuba, Ibaraki 3050801, Japan.
[Kettell, S.; Littenberg, L.] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Ito, S (reprint author), Osaka Univ, Toyonaka, Osaka 5600043, Japan.
EM s-ito@kuno-g.phys.sci.osaka-u.ac.jp
OI Aguilar-Arevalo, Alexis A./0000-0001-9279-3375; MALBRUNOT,
Chloe/0000-0001-6193-6601
NR 16
TC 1
Z9 1
U1 0
U2 2
PU IOP PUBLISHING LTD
PI BRISTOL
PA DIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
SN 1742-6588
J9 J PHYS CONF SER
PY 2015
VL 631
AR 012044
DI 10.1088/1742-6596/631/1/012044
PG 11
WC Physics, Multidisciplinary
SC Physics
GA BD3CU
UT WOS:000359478900044
ER
PT S
AU Diaz, A
Thomas, B
Castillo, P
Gross, B
Moshary, F
AF Diaz, Adrian
Thomas, Benjamin
Castillo, Paulo
Gross, Barry
Moshary, Fred
BE VoDinh, T
Lieberman, RA
Gauglitz, GG
TI Active Stand-Off Detection of Gas Leaks Using an Open-Path Quantum
Cascade Laser Sensor in a Backscatter Configuration
SO ADVANCED ENVIRONMENTAL, CHEMICAL, AND BIOLOGICAL SENSING TECHNOLOGIES
XII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Advanced Environmental, Chemical, and Biological Sensing
Technologies XII
CY APR 20-21, 2015
CL Baltimore, MD
SP SPIE
AB Fugitive gas emissions from agricultural or industrial plants and gas pipelines are an important environmental concern as they can contribute to the global increase of greenhouse gas concentration. Moreover, they are also a security and safety concern because of possible risk of fire/explosion or toxicity. This study presents gas concentration measurements using a quantum cascade laser open path system (QCLOPS). The system retrieves the path-averaged concentration of N2O by collecting the backscattered light from a scattering target. The gas concentration measurements have a high temporal resolution (68 ms) and are achieved at sufficient range (up to 40 m, similar to 130 feet) with a detection limit of 0.4 ppm for N2O. Given these characteristics, this system is promising for mobile/multidirectional remote detection and evaluation of gas leaks.
C1 [Diaz, Adrian; Thomas, Benjamin; Gross, Barry; Moshary, Fred] CUNY City Coll, New York, NY 10031 USA.
[Castillo, Paulo] Brookhaven Natl Lab, Upton, NY 11973 USA.
RP Diaz, A (reprint author), CUNY City Coll, New York, NY 10031 USA.
NR 18
TC 0
Z9 0
U1 0
U2 2
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-602-2
J9 PROC SPIE
PY 2015
VL 9486
AR 94860I
DI 10.1117/12.2179317
PG 7
WC Engineering, Biomedical; Remote Sensing; Optics
SC Engineering; Remote Sensing; Optics
GA BD3DE
UT WOS:000359481900008
ER
PT S
AU Boehnen, C
Bolme, D
Flynn, P
AF Boehnen, Christopher
Bolme, David
Flynn, Patrick
BE Kakadiaris, IA
Kumar, A
Scheirer, WJ
TI Biometrics IRB Best Practices and Data Protection
SO BIOMETRIC AND SURVEILLANCE TECHNOLOGY FOR HUMAN AND ACTIVITY
IDENTIFICATION XII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Biometric and Surveillance Technology for Human and
Activity Identification XII
CY APR 22, 2015
CL Baltimore, MD
SP SPIE
DE Biometrics; IRB; Institutional Review Board; Human Subjects Research
Data
AB The collection of data from human subjects for biometrics research in the United States requires the development of a data collection protocol that is reviewed by a Human Subjects Institutional Review Board (IRB). The IRB reviews the protocol for risks and approves it if it meets the criteria for approval specified in the relevant Federal regulations (45 CFR 46). Many other countries operate similar mechanisms for the protection of human subjects. IRBs review protocols for safety, confidentiality, and for minimization of risk associated with identity disclosure. Since biometric measurements are potentially identifying, IRB scrutiny of biometrics data collection protocols can be expected to be thorough. This paper discusses the intricacies of IRB best practices within the worldwide biometrics community. This is important because research decisions involving human subjects are made at a local level and do not set a precedent for decisions made by another IRB board. In many cases, what one board approves is not approved by another board, resulting in significant inconsistencies that prove detrimental to both researchers and human subjects. Furthermore, the level of biometrics expertise may be low on IRBs, which can contribute to the unevenness of reviews. This publication will suggest possible best practices for designing and seeking IRB approval for human subjects research involving biometrics measurements. The views expressed are the opinions of the authors.
C1 [Boehnen, Christopher; Bolme, David] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
[Flynn, Patrick] Univ Notre Dame, Notre Dame, IN 46556 USA.
RP Boehnen, C (reprint author), Oak Ridge Natl Lab, POB 2008, Oak Ridge, TN 37831 USA.
EM 7fb@ornl.gov
NR 3
TC 0
Z9 0
U1 0
U2 3
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-573-5
J9 PROC SPIE
PY 2015
VL 9457
AR 94570F
DI 10.1117/12.2181981
PG 7
WC Engineering, Biomedical; Mathematical & Computational Biology; Optics
SC Engineering; Mathematical & Computational Biology; Optics
GA BD3CL
UT WOS:000359471600011
ER
PT S
AU Karakaya, M
Yoldash, R
Boehnen, C
AF Karakaya, Mahmut
Yoldash, Rashiduddin
Boehnen, Christopher
BE Kakadiaris, IA
Kumar, A
Scheirer, WJ
TI A Gallery Approach for Off-angle Iris Recognition
SO BIOMETRIC AND SURVEILLANCE TECHNOLOGY FOR HUMAN AND ACTIVITY
IDENTIFICATION XII
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Conference on Biometric and Surveillance Technology for Human and
Activity Identification XII
CY APR 22, 2015
CL Baltimore, MD
SP SPIE
DE Iris recognition; gallery approach; biometrics; off-angle iris; gaze
angle
AB It has been proven that hamming distance score between frontal and off-angle iris images of same eye differs in iris recognition system. The distinction of hamming distance score is caused by many factors such as image acquisition angle, occlusion, pupil dilation, and limbus effect. In this paper, we first study the effect of the angle variations between iris plane and the image acquisition systems. We present how hamming distance changes for different off-angle iris images even if they are coming from the same iris. We observe that increment in acquisition angle of compared iris images causes the increment in hamming distance. Second, we propose a new technique in off-angle iris recognition system that includes creating a gallery of different off-angle iris images (such as, 0, 10, 20, 30, 40, and 50 degrees) and comparing each probe image with these gallery images. We will show the accuracy of the gallery approach for off-angle iris recognition.
C1 [Karakaya, Mahmut; Yoldash, Rashiduddin] Meliksah Univ, Dept Elect & Elect Engn, TR-38280 Kayseri, Turkey.
[Boehnen, Christopher] Oak Ridge Natl Lab, Oak Ridge, TN 37831 USA.
RP Karakaya, M (reprint author), Meliksah Univ, Dept Elect & Elect Engn, TR-38280 Kayseri, Turkey.
EM mkarakaya@meliksah.edu.tr
NR 13
TC 0
Z9 0
U1 0
U2 1
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-573-5
J9 PROC SPIE
PY 2015
VL 9457
AR 945708
DI 10.1117/12.2176731
PG 8
WC Engineering, Biomedical; Mathematical & Computational Biology; Optics
SC Engineering; Mathematical & Computational Biology; Optics
GA BD3CL
UT WOS:000359471600005
ER
PT J
AU Misture, ST
McDevitt, KM
Glass, KC
Edwards, DD
Howe, JY
Rector, KD
He, H
Vogel, SC
AF Misture, S. T.
McDevitt, K. M.
Glass, K. C.
Edwards, D. D.
Howe, J. Y.
Rector, K. D.
He, H.
Vogel, S. C.
TI Sulfur-resistant and regenerable Ni/Co spinel-based catalysts for
methane dry reforming
SO CATALYSIS SCIENCE & TECHNOLOGY
LA English
DT Article
ID MAGNESIUM ALUMINATE SPINEL; CATION DISTRIBUTION; DEFECT STRUCTURE;
SYNTHESIS GAS; NICKEL; NI; STEAM; DEACTIVATION; PERFORMANCE; ACTIVATION
AB Oxide-supported metal catalysts were prepared by thermal impregnation of highly crystalline and highly-faceted starting spinels of the form (M0.75Mg0.25)Al2O4, where M = Ni, Co, or Cu and mixtures thereof. In situ reduction at 900 degrees C extracts the transition metals from the oxide, and the resulting catalysts contain metal crystallites with particle sizes of similar to 100 nm and exceedingly low dispersion, but show high activity for dry reforming of methane with turnover frequencies as large as 3.9 at 850 degrees C. The Ni0.375Cu0.375Mg0.25Al2O4 catalyst shows stable methane conversion out to 12 hours on stream without performance-degrading coking. For the Ni/Co catalysts, the reforming activity and sulfur tolerance are both functions of the Ni/Co ratio and the synthesis temperature of the starting spinel, with Ni0.375Co0.375Mg0.25Al2O4 synthesized at 1500 degrees C displaying fast reaction kinetics even in the presence of 20 ppm H2S. High reforming activity is attributed to long linear lengths of high-perfection facet edges and corners on the metal crystallites. Sulfur tolerance appears to be improved by a combination of the oxygen storage capacity of the defective spinel support and its faceting that provides additional reaction sites for activation of CO2.
C1 [Misture, S. T.; McDevitt, K. M.; Glass, K. C.; Edwards, D. D.] Alfred Univ, Kazuo Inamori Sch Engn, Alfred, NY 14802 USA.
[Howe, J. Y.] Oak Ridge Natl Lab, Mat Sci & Technol Div, Oak Ridge, TN 37831 USA.
[Rector, K. D.; He, H.; Vogel, S. 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 Howe, Jane/G-2890-2011;
OI Vogel, Sven C./0000-0003-2049-0361
FU National Science Foundation [CBET-1033810]; Scientific User Facilities
Division, Office of Basic Energy Sciences, U.S. Department of Energy;
NSF MRSEC program [DMR-1120296]; US Department of Energy [W-7405-ENG-36]
FX This material is based upon work supported by the National Science
Foundation under Grant CBET-1033810. The authors thank: L. A. Schulz, A.
Jentys and J. A. Lercher of the Technical University of Munich for
performing the catalyst activity testing shown in Fig. 7; P. Pedersen of
Carl Zeiss Microscopy, LLC for images in Fig. 4(a) and (b); and B. E.
Hill at Alfred University for preparing the first sample for catalyst
testing. The SEM 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. This work made use
of the Raman spectrometer at the Cornell Center for Materials Research
Shared Facilities which are supported through the NSF MRSEC program
(DMR-1120296). This work has benefited from the use of the Los Alamos
Neutron Science Center (LANSCE) at the Los Alamos National Laboratory.
LANSCE was funded until 2014 by the US Department of Energy under
Contract W-7405-ENG-36.
NR 43
TC 4
Z9 4
U1 7
U2 20
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 2015
VL 5
IS 9
BP 4565
EP 4574
DI 10.1039/c5cy00800j
PG 10
WC Chemistry, Physical
SC Chemistry
GA CP0KD
UT WOS:000359563300032
ER
PT J
AU Fang, YX
Jiang, XG
Sun, XG
Dai, S
AF Fang, Youxing
Jiang, Xueguang
Sun, Xiao-Guang
Dai, Sheng
TI New ionic liquids based on the complexation of dipropyl sulfide and
AlCl3 for electrodeposition of aluminum
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID CHLOROALUMINATE MELTS
AB A new kind of ionic liquid based on the complexation of dipropyl sulfide (DPS) and AlCl3 has been prepared. The equivalent concentration of AlCl3 in the ionic liquid is as high as 2.3 M. More importantly, it is highly fluidic and exhibits an ambient ionic conductivity of 1.25 x 10(-4) S cm(-1). This new ionic liquid can be successfully used as an electrolyte for electrodeposition of aluminum.
C1 [Fang, Youxing; Jiang, Xueguang; Sun, Xiao-Guang; Dai, Sheng] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Fang, Youxing; Jiang, Xueguang; Dai, Sheng] Univ Tennessee, Dept Chem, Knoxville, TN 37916 USA.
RP Sun, XG (reprint author), Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
EM sunx@ornl.gov; dais@ornl.gov
RI Dai, Sheng/K-8411-2015; fang, youxing/K-1972-2016
OI Dai, Sheng/0000-0002-8046-3931;
FU Strategic Environmental research and Development Program (SERDP)
[WP2316]
FX This work was funded by the Strategic Environmental research and
Development Program (SERDP) (WP2316).
NR 19
TC 11
Z9 11
U1 7
U2 51
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 68
BP 13286
EP 13289
DI 10.1039/c5cc05233e
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CO8XI
UT WOS:000359455100009
PM 26201079
ER
PT J
AU Sekizkardes, AK
Culp, JT
Islamoglu, T
Marti, A
Hopkinson, D
Myers, C
El-Kaderi, HM
Nulwala, HB
AF Sekizkardes, Ali Kemal
Culp, Jeffrey T.
Islamoglu, Timur
Marti, Anne
Hopkinson, David
Myers, Christina
El-Kaderi, Hani M.
Nulwala, Hunaid B.
TI An ultra-microporous organic polymer for high performance carbon dioxide
capture and separation
SO CHEMICAL COMMUNICATIONS
LA English
DT Article
ID BENZIMIDAZOLE-LINKED POLYMERS; SELECTIVE CO2 CAPTURE; POROUS MATERIALS;
GAS-STORAGE; POLY(BENZIMIDAZOLE) NETWORKS; ADSORPTION PROPERTIES;
SURFACE-AREA; FRAMEWORKS; FUNCTIONALIZATION; DESIGN
AB Rational design concepts were used to prepare a novel porous benzimidazole-linked polymer (BILP-101) in a simple one-pot reaction. BILP-101 has exhibited ultra-microporosity (0.54 nm), very high CO2 uptake (similar to 1 mmol g(-1), 4 wt%, 0.15 bar/298 K) and exceptional CO2/N-2 selectivity of 80 (298 K), which results in remarkable working capacity and regenerability for CO2 capture applications.
C1 [Sekizkardes, Ali Kemal; Culp, Jeffrey T.; Marti, Anne; Hopkinson, David; Myers, Christina; Nulwala, Hunaid B.] US DOE, Natl Energy & Technol Lab, Pittsburgh, PA 15236 USA.
[Culp, Jeffrey T.] AECOM, Pittsburgh, PA 15219 USA.
[Islamoglu, Timur; El-Kaderi, Hani M.] Virginia Commonwealth Univ, Dept Chem, Richmond, VA 23284 USA.
[Nulwala, Hunaid B.] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA.
RP Sekizkardes, AK (reprint author), US DOE, Natl Energy & Technol Lab, Pittsburgh, PA 15236 USA.
EM ali.sekizkardes@netl.doe.gov
RI Islamoglu, Timur/B-1570-2012;
OI Islamoglu, Timur/0000-0003-3688-9158; Nulwala,
Hunaid/0000-0001-7481-3723
NR 46
TC 15
Z9 15
U1 8
U2 54
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1359-7345
EI 1364-548X
J9 CHEM COMMUN
JI Chem. Commun.
PY 2015
VL 51
IS 69
BP 13393
EP 13396
DI 10.1039/c5cc04656d
PG 4
WC Chemistry, Multidisciplinary
SC Chemistry
GA CP0KO
UT WOS:000359564400014
PM 26214758
ER
PT J
AU Vlaisavljevich, B
Odoh, SO
Schnell, SK
Dzubak, AL
Lee, K
Planas, N
Neaton, JB
Gagliardi, L
Smit, B
AF Vlaisavljevich, Bess
Odoh, Samuel O.
Schnell, Sondre K.
Dzubak, Allison L.
Lee, Kyuho
Planas, Nora
Neaton, Jeffrey B.
Gagliardi, Laura
Smit, Berend
TI CO2 induced phase transitions in diamine-appended metal-organic
frameworks
SO CHEMICAL SCIENCE
LA English
DT Article
ID TOTAL-ENERGY CALCULATIONS; CARBON-DIOXIDE CAPTURE; WAVE BASIS-SET;
AB-INITIO; ADSORPTION; MECHANISM
AB Using a combination of density functional theory and lattice models, we study the effect of CO2 adsorption in an amine functionalized metal-organic framework. These materials exhibit a step in the adsorption isotherm indicative of a phase change. The pressure at which this step occurs is not only temperature dependent but is also metal center dependent. Likewise, the heats of adsorption vary depending on the metal center. Herein we demonstrate via quantum chemical calculations that the amines should not be considered firmly anchored to the framework and we explore the mechanism for CO2 adsorption. An ammonium carbamate species is formed via the insertion of CO2 into the M-Namine bonds. Furthermore, we translate the quantum chemical results into isotherms using a coarse grained Monte Carlo simulation technique and show that this adsorption mechanism can explain the characteristic step observed in the experimental isotherm while a previously proposed mechanism cannot. Furthermore, metal analogues have been explored and the CO2 binding energies show a strong metal dependence corresponding to the M-Namine bond strength. We show that this difference can be exploited to tune the pressure at which the step in the isotherm occurs. Additionally, the mmen-Ni-2(dobpdc) framework shows Langmuir like behavior, and our simulations show how this can be explained by competitive adsorption between the new model and a previously proposed model.
C1 [Vlaisavljevich, Bess; Schnell, Sondre K.; Smit, Berend] Univ Calif Berkeley, Dept Chem & Biomol Engn, Berkeley, CA 94720 USA.
[Odoh, Samuel O.; Dzubak, Allison L.; Planas, Nora; Gagliardi, Laura] Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA.
[Odoh, Samuel O.; Dzubak, Allison L.; Planas, Nora; Gagliardi, Laura] Univ Minnesota, Supercomp Inst, Minneapolis, MN 55455 USA.
[Schnell, Sondre K.] Norwegian Univ Sci & Technol, Dept Chem, N-7491 Trondheim, Norway.
[Lee, Kyuho; Neaton, Jeffrey B.; Smit, Berend] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
[Lee, Kyuho; Neaton, Jeffrey B.; Smit, Berend] Univ Calif Berkeley, Dept Phys, Berkeley, CA 94720 USA.
[Lee, Kyuho; Neaton, Jeffrey B.; Smit, Berend] Kavli Energy NanoSci Inst Berkeley, Berkeley, CA USA.
[Smit, Berend] Ecole Polytech Fed Lausanne EPFL, Inst Sci & Ingn Chim, Valais, CH-1950 Sion, Switzerland.
RP Gagliardi, L (reprint author), Univ Minnesota, Dept Chem, Chem Theory Ctr, 207 Pleasant St SE, Minneapolis, MN 55455 USA.
EM gagliard@umn.edu; berend.smit@epfl.ch
RI Smit, Berend/B-7580-2009; Neaton, Jeffrey/F-8578-2015; Foundry,
Molecular/G-9968-2014; Schnell, Sondre /H-4934-2016; Vlaisavljevich,
Bess/Q-9737-2016
OI Smit, Berend/0000-0003-4653-8562; Neaton, Jeffrey/0000-0001-7585-6135;
Schnell, Sondre /0000-0002-0664-6756; Vlaisavljevich,
Bess/0000-0001-6065-0732
FU Center for Gas Separations Relevant to Clean Energy Technologies, an
Energy Frontier Research Center - U.S. Department of Energy, Office of
Science, Office of Basic Energy Sciences [DE-SC0001015]; Research
Council of Norway [230534]; Nanoporous Materials Genome Center - U.S.
Department of Energy, Office of Basic Energy Sciences, Division of
Chemical Sciences, Geosciences, and Biosciences [DE-FG02-84712ER16362];
Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231];
Office of Science, Office of Basic Energy Sciences, of the U.S.
Department of Energy [DE-AC02-05CH11231]
FX The work performed by B. V., K. L., J. N., and B. S. were funded by the
Center for Gas Separations Relevant to Clean Energy Technologies, an
Energy Frontier Research Center funded by the U.S. Department of Energy,
Office of Science, Office of Basic Energy Sciences under award
DE-SC0001015. S. K. S. acknowledges financial support from the Research
Council of Norway through a Post-Doc. Fellowship with grant no. 230534.
S. O. O., A. L. D., N. P., and L. G. were supported by the Nanoporous
Materials Genome Center, funded by the U.S. Department of Energy, Office
of Basic Energy Sciences, Division of Chemical Sciences, Geosciences,
and Biosciences under award DE-FG02-84712ER16362. This research used
resources of the National Energy Research Scientific Computing Center, a
DOE Office of Science User Facility supported by the Office of Science
of the U.S. Department of Energy under Contract no. DE-AC02-05CH11231.
Work at the Molecular Foundry was supported by the Office of Science,
Office of Basic Energy Sciences, of the U.S. Department of Energy under
Contract no. DE-AC02-05CH11231.
NR 26
TC 6
Z9 6
U1 6
U2 32
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2041-6520
EI 2041-6539
J9 CHEM SCI
JI Chem. Sci.
PY 2015
VL 6
IS 9
BP 5177
EP 5185
DI 10.1039/c5sc01828e
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CO5QR
UT WOS:000359214100011
ER
PT J
AU Endrizzi, F
Melchior, A
Tolazzib, M
Rao, L
AF Endrizzi, Francesco
Melchior, Andrea
Tolazzib, Marilena
Rao, Linfeng
TI Complexation of uranium(VI) with glutarimidoxioxime: thermodynamic and
computational studies
SO DALTON TRANSACTIONS
LA English
DT Article
ID SEAWATER; EXTRACTION; HYDROLYSIS; EQUILIBRIA; AMIDOXIME; LIGANDS; WATER;
IONS; ENERGETICS; SPECIATION
AB The complex formation between a cyclic ligand glutarimidoxioxime (denoted as HLIII in this paper) and UO22+ is studied by potentiometry and microcalorimetry. Glutarimidoxioxime (HLIII), together with glutarimidedioxime (H2LI) and glutardiamidoxime (H2LII), belongs to a family of amidoxime derivatives with prospective applications as binding agents for the recovery of uranium from seawater. An optimized procedure of synthesis that leads to the preparation of glutarimidoxioxime in the absence of other amidoxime byproducts is described in this paper. Speciation models based on the thermodynamic results from this study indicate that, compared with H2LI and H2LII, HLIII forms a much weaker complex with UO22+, UO2(L-III)(+), and cannot effectively compete with the hydrolysis equilibria of UO22+ under neutral or alkaline conditions. DFT computations, taking into account the solvation by including discrete hydration water molecules and bulk solvent effects, were performed to evaluate the structures and energies of the possible isomers of UO2(L-III)(+). Differing from the tridentate or eta(2)-coordination modes previously found in the U(VI) complexes with amidoxime-related ligands, a bidentate mode, involving the oxygen of the oxime group and the nitrogen of the imino group, is found to be the most probable mode in UO2(L-III)(+). The bidentate coordination mode seems to be stabilized by the formation of a hydrogen bond between the carbonyl group of HLIII and a water molecule in the hydration sphere of UO22+.
C1 [Endrizzi, Francesco; Rao, Linfeng] Lawrence Berkeley Natl Lab, Chem Sci Div, Berkeley, CA 94720 USA.
[Melchior, Andrea; Tolazzib, Marilena] Univ Udine, Dipartimento Chim Fis & Ambiente, I-33100 Udine, Italy.
RP Endrizzi, F (reprint author), Lawrence Berkeley Natl Lab, Chem Sci Div, 1 Cyclotron Rd, Berkeley, CA 94720 USA.
EM lrao@lbl.gov
FU Fuel Resources Program, Fuel Cycle Research and Development Program,
Office of Nuclear Energy, the U.S. Department of Energy (USDOE); Heavy
Element Chemistry Program, Office of Basic Energy Science, Office of
Science, USDOE under Lawrence Berkeley National Laboratory (LBNL)
[DE-AC02-05CH11231]
FX The experimental work was supported by the Fuel Resources Program, Fuel
Cycle Research and Development Program, Office of Nuclear Energy, the
U.S. Department of Energy (USDOE). The computational work was supported
by the Heavy Element Chemistry Program, Office of Basic Energy Science,
Office of Science, USDOE under contract no. DE-AC02-05CH11231 at
Lawrence Berkeley National Laboratory (LBNL). A.M. acknowledges CINECA
(ISCRA "IscrC_M-2014" project) for computing time.
NR 39
TC 13
Z9 13
U1 7
U2 27
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 31
BP 13835
EP 13844
DI 10.1039/c5dt00261c
PG 10
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CO3VM
UT WOS:000359089100008
PM 25928044
ER
PT J
AU Taddei, M
Dau, PV
Cohen, SM
Ranocchiari, M
van Bokhoven, JA
Costantino, F
Sabatini, S
Vivani, R
AF Taddei, Marco
Dau, Phuong V.
Cohen, Seth M.
Ranocchiari, Marco
van Bokhoven, Jeroen A.
Costantino, Ferdinando
Sabatini, Stefano
Vivani, Riccardo
TI Efficient microwave assisted synthesis of metal-organic framework
UiO-66: optimization and scale up
SO DALTON TRANSACTIONS
LA English
DT Article
ID SOLVOTHERMAL SYNTHESIS; FLOW-SYNTHESIS; CHEMISTRY; FUNCTIONALIZATION;
TEREPHTHALATE; ADSORPTION; CARBOXYLATE; STABILITY; PHASE; CO2
AB A highly efficient and scalable microwave assisted synthesis of zirconium-based metal-organic framework UiO-66 was developed. In order to identify the best conditions for optimizing the process, a wide range of parameters was investigated. The efficiency of the process was evaluated with the aid of four quantitative indicators. The properties of the materials prepared by microwave irradiation were compared with those synthesized by conventional heating, and no significant effects on morphology, crystal size, or defects were found from the use of microwave assisted heating. Scale up was performed maintaining the high efficiency of the process.
C1 [Taddei, Marco; Ranocchiari, Marco; van Bokhoven, Jeroen A.] Paul Scherrer Inst, Lab Catalysis & Sustainable Chem, CH-5232 Villigen, Switzerland.
[Taddei, Marco; Costantino, Ferdinando] Univ Perugia, Dipartimento Chim Biol & Biotecnol, I-06123 Perugia, Italy.
[Dau, Phuong V.] Lawrence Berkeley Natl Lab, Berkeley, CA 94720 USA.
[Dau, Phuong V.; Cohen, Seth M.] Univ Calif San Diego, Dept Chem & Biochem, La Jolla, CA 92093 USA.
[van Bokhoven, Jeroen A.] Swiss Fed Inst Technol, Inst Chem & Bioengn, HCI E127, CH-8093 Zurich, Switzerland.
[Sabatini, Stefano; Vivani, Riccardo] Univ Perugia, Dipartimento Sci Farmaceut, I-06123 Perugia, Italy.
RP Taddei, M (reprint author), Paul Scherrer Inst, Lab Catalysis & Sustainable Chem, CH-5232 Villigen, Switzerland.
EM marco.taddei@psi.ch
RI Vivani, Riccardo/I-6918-2015; Ranocchiari, Marco/C-3931-2011;
Costantino, Ferdinando /F-8603-2014;
OI Vivani, Riccardo/0000-0001-9666-2997; Ranocchiari,
Marco/0000-0002-4460-8742; Costantino, Ferdinando /0000-0002-2120-1456;
Cohen, Seth/0000-0002-5233-2280; Taddei, Marco/0000-0003-2805-6375
NR 51
TC 7
Z9 7
U1 11
U2 72
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 31
BP 14019
EP 14026
DI 10.1039/c5dt01838b
PG 8
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CO3VM
UT WOS:000359089100027
PM 26165508
ER
PT J
AU Priyadarshani, N
Ginovska, B
Bays, JT
Linehan, JC
Shaw, WJ
AF Priyadarshani, Nilusha
Ginovska, Bojana
Bays, J. Timothy
Linehan, John C.
Shaw, Wendy J.
TI Photoswitching a molecular catalyst to regulate CO2 hydrogenation
SO DALTON TRANSACTIONS
LA English
DT Article
ID TRANSITION-METAL HYDRIDES; FORMATE DEHYDROGENASE-H; AB-INITIO
CALCULATIONS; DIPHOSPHINE LIGANDS; REACTION-MECHANISM;
CRYSTAL-STRUCTURE; SOLUBLE POLYMERS; COMPLEXES; AZOBENZENE; DESIGN
AB Inspired by nature's ability to regulate catalysis using physiological stimuli, azobenzene was incorporated into Rh(bis) diphosphine CO2 hydrogenation catalysts to photoinitiate structural changes to modulate the resulting catalytic activity. The rhodium bound diphosphine ligands (P(Ph-2)-CH2-N(R)-CH2-P(Ph-2)) contain the terminal amine of a non-natural amino acid, with the R-group being either beta-alanine (beta-Ala) or gamma-aminobutyric acid (GABA). For both beta-Ala and GABA containing complexes, the carboxylic acids of the amino acids were coupled to the amines of diaminoazobenzene, creating a complex consisting of a rhodium bound to a photo-responsive tetradentate ligand. The photo-induced cis-trans isomerization of the azobenzene-containing complexes imposes structural changes on these complexes, as evidenced by NMR studies. We found that the CO2 hydrogenation activity for the beta-Ala bound rhodium complex is 40% faster at 27 degrees C with the light on, i.e. azobenzene in the cis-conformation (TOF = 16 s(-1)) than when the complex was in the dark and the azobenzene in the trans-conformation (TOF = 11 s(-1)). In contrast the.-aminobutyric acid containing rhodium complex has the same rate (TOF = 17 s(-1)) with the azobenzene in either the cis or the trans-conformation at 27 degrees C. The corresponding (bis) diphosphine complexes without the attached azobenzene were also prepared, characterized, and catalytically tested for comparison, and have TOF's of 30 s(-1). Computational studies were undertaken to evaluate if the difference in rate between the cis- and trans-azobenzene isomers for the beta-Ala bound rhodium complex were due to structural differences. These computational investigations revealed major structural changes between all cis-and trans-azobenzene structures, but only minor structural changes that would be unique to the beta-Ala bound rhodium complex. We postulate that the different rates between the cis-and trans-azobenzene beta-Ala bound containing rhodium complexes are due to subtle changes in the bite angle arising from steric strain due to the azobenzene-containing tetradentate ligand. This strain alters the hydricity of the subsequent rhodium hydride and consequently the rate.
C1 [Priyadarshani, Nilusha; Ginovska, Bojana; Bays, J. Timothy; Linehan, John C.; Shaw, Wendy J.] Pacific NW Natl Lab, Richland, WA 99354 USA.
RP Linehan, JC (reprint author), Pacific NW Natl Lab, Richland, WA 99354 USA.
EM john.linehan@pnnl.gov; wendy.shaw@pnnl.gov
FU US Department of Energy, Office of Science, Office of Basic Energy
Sciences, Division of Chemical Sciences, Geosciences Biosciences;
Department of Energy's Office of Biological and Environmental Research
FX This work was supported by the US Department of Energy, Office of
Science, Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences & Biosciences. Pacific Northwest National Laboratory (PNNL)
is a multiprogram national laboratory operated for the DOE by Battelle.
A portion of this research was performed using EMSL, a national
scientific user facility sponsored by the Department of Energy's Office
of Biological and Environmental Research and located at Pacific
Northwest National Laboratory.
NR 36
TC 2
Z9 2
U1 2
U2 24
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1477-9226
EI 1477-9234
J9 DALTON T
JI Dalton Trans.
PY 2015
VL 44
IS 33
BP 14854
EP 14864
DI 10.1039/c5dt01649e
PG 11
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CO8YH
UT WOS:000359457600032
PM 26223209
ER
PT S
AU Mao, Z
Todd, M
Mascarenas, D
AF Mao, Zhu
Todd, Michael
Mascarenas, David
BE Kundu, T
TI A Haptic-Inspired Audio Approach for Structural Health Monitoring
Decision-Making
SO HEALTH MONITORING OF STRUCTURAL AND BIOLOGICAL SYSTEMS 2015
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT Health Monitoring of Structural and Biological Systems
CY MAR 09-12, 2015
CL San Diego, CA
SP SPIE, Amer Soc Mech Engineers
DE haptics; ultrasonic guided waves; audio encoding; damage detection;
damage localization; structural health monitoring
AB Haptics is the field at the interface of human touch (tactile sensation) and classification, whereby tactile feedback is used to train and inform a decision-making process. In structural health monitoring (SHM) applications, haptic devices have been introduced and applied in a simplified laboratory scale scenario, in which nonlinearity, representing the presence of damage, was encoded into a vibratory manual interface. In this paper, the "spirit" of haptics is adopted, but here ultrasonic guided wave scattering information is transformed into audio (rather than tactile) range signals. After sufficient training, the structural damage condition, including occurrence and location, can be identified through the encoded audio waveforms. Different algorithms are employed in this paper to generate the transformed audio signals and the performance of each encoding algorithms is compared, and also compared with standard machine learning classifiers. In the long run, the haptic decision-making is aiming to detect and classify structural damages in a more rigorous environment, and approaching a baseline-free fashion with embedded temperature compensation.
C1 [Mao, Zhu; Todd, Michael] Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA.
[Mascarenas, David] Los Alamos Natl Lab, Engn Inst, Los Alamos, NM 87545 USA.
RP Mao, Z (reprint author), Univ Calif San Diego, Dept Struct Engn, La Jolla, CA 92093 USA.
EM zmao@ucsd.edu; mdtodd@ucsd.edu; dmascarenas@lanl.gov
NR 4
TC 1
Z9 1
U1 1
U2 3
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-541-4
J9 PROC SPIE
PY 2015
VL 9438
AR 943821
DI 10.1117/12.2084464
PG 8
WC Engineering, Multidisciplinary; Engineering, Biomedical; Engineering,
Mechanical; Optics
SC Engineering; Optics
GA BD3DC
UT WOS:000359481400050
ER
PT J
AU Ferreira, BJML
Brandao, P
Dos Santos, AM
Gai, Z
Cruz, C
Reis, MS
Santos, TM
Felix, V
AF Leite Ferreira, B. J. M.
Brandao, Paula
Dos Santos, A. M.
Gai, Z.
Cruz, C.
Reis, M. S.
Santos, T. M.
Felix, V.
TI Heptacopper(II) and dicopper(II)-adenine complexes: synthesis,
structural characterization, and magnetic properties
SO JOURNAL OF COORDINATION CHEMISTRY
LA English
DT Article
DE Heptacopper(II); Dicopper(II); Copper cluster; Adenine complexes;
Magnetic properties
ID DINUCLEAR COPPER(II) COMPLEX; ARENE INCLUSION COMPLEXATION;
CRYSTAL-STRUCTURE; COORDINATION POLYMERS; BUILDING-BLOCKS; DNA-BINDING;
HEPTANUCLEAR; TETRANUCLEAR; CLUSTER; CORE
AB The syntheses, crystal structures, and magnetic properties of two new copper(II) complexes with molecular formulas [Cu-7((2)-OH2)(6)((3)-O)(6)(adenine)(6)](NO3)(2)6H(2)O (1) and [Cu-2((2)-H2O)(2)(adenine)(2)(H2O)(4)](NO3)(4)2H(2)O (2) are reported. The heptanuclear compound is composed of a central octahedral CuO6 core sharing edges with six adjacent copper octahedra. In 2, the copper octahedra shares one equatorial edge. In both compounds, these basic copper cluster units are further linked by water bridges and bridging adenine ligands through N3 and N9 donors. All copper(II) centers exhibit Jahn-Teller distorted octahedral coordination characteristic of a d(9) center. The study of the magnetic properties of the heptacopper complex revealed a dominant ferromagnetic intra-cluster interaction, while the dicopper complex exhibits antiferromagnetic intra-dimer interactions with weakly ferromagnetic inter-dimer interaction.
C1 [Leite Ferreira, B. J. M.; Santos, T. M.; Felix, V.] Univ Aveiro, Dept Quim, CICECO, P-3800 Aveiro, Portugal.
[Brandao, Paula] Univ Aveiro, Dept Engn Mecan, TEMA NRD, P-3800 Aveiro, Portugal.
[Dos Santos, A. M.] Oak Ridge Natl Lab, Quantum Condensed Matter Div, Oak Ridge, TN USA.
[Gai, Z.] Oak Ridge Natl Lab, Ctr Nanophase Mat Sci, Oak Ridge, TN USA.
[Cruz, C.; Reis, M. S.] Univ Fed Fluminense, Inst Fis, BR-24020 Niteroi, RJ, Brazil.
[Felix, V.] Univ Aveiro, Dept Quim, IBiMED, P-3800 Aveiro, Portugal.
RP Brandao, P (reprint author), Univ Aveiro, Dept Engn Mecan, TEMA NRD, P-3800 Aveiro, Portugal.
EM pbrandao@ua.pt; vitor.felix@ua.pt
RI Ferreira, Barbara/E-1571-2011; dos Santos, Antonio/A-5602-2016;
OI Ferreira, Barbara/0000-0002-0221-3160; dos Santos,
Antonio/0000-0001-6900-0816; Santos, Teresa/0000-0003-3765-5863; Felix,
Vitor/0000-0001-9380-0418
FU University of Aveiro; CICECO; FCT [SFRH/BPD/81113/2011]; Scientific User
Facilities Division, Office of Basic Energy Sciences of the U.S.
Department of Energy
FX Thanks are due to the University of Aveiro and CICECO for financial
support of this work. B.J.M. Leite-Ferreira acknowledges FCT for her
post-doc grant SFRH/BPD/81113/2011. Research at the Oak Ridge National
Laboratory's Spallation Neutron Source and Center for Nanophase
Materials Science was sponsored by the Scientific User Facilities
Division, Office of Basic Energy Sciences of the U.S. Department of
Energy.
NR 70
TC 3
Z9 3
U1 2
U2 14
PU TAYLOR & FRANCIS LTD
PI ABINGDON
PA 4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLAND
SN 0095-8972
EI 1029-0389
J9 J COORD CHEM
JI J. Coord. Chem.
PY 2015
VL 68
IS 16
BP 2770
EP 2787
DI 10.1080/00958972.2015.1061126
PG 18
WC Chemistry, Inorganic & Nuclear
SC Chemistry
GA CP3ZX
UT WOS:000359822900003
ER
PT J
AU Feng, HR
Li, MM
Ni, W
Liu, F
Wan, XJ
Kan, B
Wang, YC
Zhang, YM
Zhang, Q
Zuo, Y
Yang, X
Chen, YS
AF Feng, Huanran
Li, Miaomiao
Ni, Wang
Liu, Feng
Wan, Xiangjian
Kan, Bin
Wang, Yunchuang
Zhang, Yamin
Zhang, Qian
Zuo, Yi
Yang, Xuan
Chen, Yongsheng
TI Investigation of the effect of large aromatic fusion in the small
molecule backbone on the solar cell device fill factor
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID POWER CONVERSION EFFICIENCY; OPEN-CIRCUIT VOLTAGE; HIGH-PERFORMANCE;
CONJUGATED POLYMERS; ORGANIC SEMICONDUCTORS; PHOTOVOLTAIC CELLS;
CHARGE-TRANSPORT; ACTIVE LAYER; BENZODITHIOPHENE UNIT; FULLERENE
AB The structure and performance relationship in photovoltaic cells is still not fully understood, particularly in the case of controlling/optimizing the fill factor (FF). Here a pair of molecules DR2TDTCz and DR3TCz with similar backbone structures and varying conjugated central units were designed and synthesized, and their photovoltaic performance was studied and compared. The molecule DR2TDTCz, containing dithieno[3,2-b; 6,7-b] carbazole (DTCz) as the central building block, with a carbazole ring in the center and two fused thiophene rings at the two sides of carbazole, exhibits improved solar light absorption and slightly narrow band gap, compared with the analogue system DR3TCz which has carbazole and two un-fused thiophene rings in the central building block. More importantly, it is found that introducing DTCz with thiophene fused 2,7-carbazole to replace 2,7-carbazole achieves a better molecular packing and favorable orientation, thus benefiting charge transport. As a result, the DR2TDTCz based device exhibits a power conversion efficiency (PCE) up to 7.03% with an impressively high FF of 75%, while the DR3TCz based device shows a PCE of 4.08% with a much lower FF of 54%. The results indicate that the FF can be tuned directly by the molecular structures and enlarged conjugation central core units could be beneficial to achieve high FF for the devices based on the acceptor-donor-acceptor (A-D-A) type small molecules.
C1 [Feng, Huanran; Li, Miaomiao; Ni, Wang; Wan, Xiangjian; Kan, Bin; Wang, Yunchuang; Zhang, Yamin; Zhang, Qian; Zuo, Yi; Yang, Xuan; Chen, Yongsheng] Nankai Univ, Coll Chem, State Key Lab & Inst Elementoorgan Chem, Tianjin 300071, Peoples R China.
[Feng, Huanran; Li, Miaomiao; Ni, Wang; Wan, Xiangjian; Kan, Bin; Wang, Yunchuang; Zhang, Yamin; Zhang, Qian; Zuo, Yi; Yang, Xuan; Chen, Yongsheng] Nankai Univ, Collaborat Innovat Ctr Chem Sci & Engn Tianjin, Ctr Nanoscale Sci & Technol, Inst Polymer Chem,Coll Chem, Tianjin 300071, Peoples R China.
[Liu, Feng] Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
RP Wan, XJ (reprint author), Nankai Univ, Coll Chem, State Key Lab & Inst Elementoorgan Chem, Tianjin 300071, Peoples R China.
EM xjwan@nankai.edu.cn; yschen99@nankai.edu.cn
RI Liu, Feng/J-4361-2014
OI Liu, Feng/0000-0002-5572-8512
FU MoST [2014CB643502]; NSFC [51373078, 51422304, 91433101]; PCSIRT
[IRT1257]; Tianjin city [13RCGFGX01121]; DOE - Energy Frontier Research
Center on Polymer Based Materials for Harvesting Solar Energy
[DE-SC0001087]
FX The authors gratefully acknowledge the financial support from MoST
(2014CB643502), NSFC (51373078, 51422304, 91433101), PCSIRT (IRT1257)
and Tianjin city (13RCGFGX01121). Portions of morphological
characterization of the active layers were carried out at the Advanced
Light Source, Berkeley National Laboratory, which was supported by the
DOE-funded Energy Frontier Research Center on Polymer Based Materials
for Harvesting Solar Energy (DE-SC0001087). The authors also thank beam
line BL14B1 (Shanghai Synchrotron Radiation Facility) for providing the
beam time.
NR 70
TC 7
Z9 7
U1 5
U2 18
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 2015
VL 3
IS 32
BP 16679
EP 16687
DI 10.1039/c5ta01735a
PG 9
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CO5FE
UT WOS:000359184200039
ER
PT J
AU Kim, H
Ou, KL
Wu, X
Ndione, PF
Berry, J
Lambert, Y
Melin, T
Armstrong, NR
Graham, S
AF Kim, Hyungchul
Ou, Kai-Lin
Wu, Xin
Ndione, Paul F.
Berry, Joseph
Lambert, Yannick
Melin, Thierry
Armstrong, Neal R.
Graham, Samuel
TI Investigation of ultra-thin titania films as hole-blocking contacts for
organic photovoltaics
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID ATOMIC LAYER DEPOSITION; POLYMER SOLAR-CELLS; SCANNING ELECTROCHEMICAL
MICROSCOPY; ELECTRON COLLECTION ELECTRODE; POWER CONVERSION EFFICIENCY;
TIN OXIDE ELECTRODES; OPEN-CIRCUIT VOLTAGE; TIO2 FILMS; ZINC-OXIDE;
OPTICAL-PROPERTIES
AB Ultra-thin (0.5-10 nm) plasma-enhanced atomic layer deposited (PE-ALD) titanium oxide (TiOx) films, deposited on indium-tin-oxide (ITO) contacts, are investigated as hole-blocking interlayers using conventional electrochemistry of select probe molecules, in blended heterojunction (P3HT: PCBM) organic photovoltaics (OPVs) and in conventional Al/TiOx/p-Si diode platforms. Even films as thin as 0.5 nm, which represent as few as 10 ALD cycles, begin to show hole blocking in the electrochemical experiments, and optimized rectification and power conversion efficiencies are seen for the diode and OPV platforms respectively at a thickness of ca. 3 nm. These results suggest a significant reactivity of the ALD precursors with the ITO substrate to form conformal films with properties which can normally only be achieved with much thicker TiO2 films created from chemical vapor deposition or sol-gel solution processing. The performance of these PE-ALD TiOx layers is highly dependent on thickness. Up to ca. 3 nm these PE-ALD films remain amorphous, whereas for thicker layers (10 nm) grazing incidence X-ray diffraction shows a transition to the anatase structure, with an increase in both leakage current and reduction in shunt resistance in PV platforms. TiO2 films can be quite attractive electron-selective, hole-blocking interlayers in both PV and photoelectrochemical energy conversion platforms, but need to be thin, owing to their lower intrinsic conductivities. PE-ALD TiO2 films appear to provide these capabilities, with strikingly optimized performance at very low thickness.
C1 [Kim, Hyungchul; Graham, Samuel] Georgia Inst Technol, Sch Mech Engn, Atlanta, GA 30332 USA.
[Ou, Kai-Lin; Wu, Xin; Armstrong, Neal R.] Univ Arizona, Dept Chem & Biochem, Tucson, AZ 85721 USA.
[Ndione, Paul F.; Berry, Joseph] NREL, Golden, CO 80401 USA.
[Lambert, Yannick; Melin, Thierry] CNRS, IEMB, F-59652 Villeneuve Dascq, France.
[Graham, Samuel] Georgia Inst Technol, Sch Mat Sci & Engn, Ctr Organ Photon & Elect, Atlanta, GA 30332 USA.
RP Graham, S (reprint author), Georgia Inst Technol, Sch Mech Engn, Atlanta, GA 30332 USA.
EM sgraham@gatech.edu
RI Ndione, Paul/O-6152-2015; MELIN, Thierry/J-7125-2012
OI Ndione, Paul/0000-0003-4444-2938;
FU Center for Interface Science: Solar-Electric Materials (CIS: SEM), an
Energy Frontier Research Center - U.S. Department of Energy, Office of
Basic Energy Sciences [DE-SC0001084]; EQUIPEX ExCELSiOR
FX This research was supported as part of the Center for Interface Science:
Solar-Electric Materials (CIS: SEM), an Energy Frontier Research Center
funded by the U.S. Department of Energy, Office of Basic Energy
Sciences, under award number DE-SC0001084, and EQUIPEX ExCELSiOR.
NR 87
TC 3
Z9 3
U1 5
U2 22
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 2015
VL 3
IS 33
BP 17332
EP 17343
DI 10.1039/c5ta04687d
PG 12
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CO8ZC
UT WOS:000359459900047
ER
PT J
AU Abidat, I
Bouchenafa-Saib, N
Habrioux, A
Comminges, C
Canaff, C
Rousseau, J
Napporn, TW
Dambournet, D
Borkiewicz, O
Kokoh, KB
AF Abidat, I.
Bouchenafa-Saib, N.
Habrioux, A.
Comminges, C.
Canaff, C.
Rousseau, J.
Napporn, T. W.
Dambournet, D.
Borkiewicz, O.
Kokoh, K. B.
TI Electrochemically induced surface modifications of mesoporous spinets
(Co3O4-delta, MnCo2O4-delta, NiCo2O4-delta) as the origin of the OER
activity and stability in alkaline medium
SO JOURNAL OF MATERIALS CHEMISTRY A
LA English
DT Article
ID OXYGEN EVOLUTION REACTION; X-RAY PHOTOELECTRON; SOL-GEL ROUTE; WATER
OXIDATION; ELECTROCATALYTIC ACTIVITY; COBALT OXIDE; REDUCTION REACTION;
SPRAY-PYROLYSIS; HIGH-RESOLUTION; DOPED CO3O4
AB Co3O4-delta, MnCo2O4-delta, NiCo2O4-delta materials were synthesized using a nanocasting process consisting in replicating a SBA-15 hard template. Catalysts powders obtained were characterized using different physico-chemical techniques (X-ray scattering, transmission electron microscopy, N-2 physisorption and X-ray photoelectron spectroscopy) in order to deeply characterize their morphostructural properties. Electrochemical measurements performed with cyclic voltammetry and electrochemical impedance spectroscopy techniques have shown that these catalysts were liable to surface modifications induced by the applied electrode potential. These surface structural modifications as well as their effect on the electroactivity of the catalyst towards the OER in alkaline medium are discussed. The activated NiCo2O4-delta material showed particularly excellent catalytic ability towards the OER in 0.1 M KOH electrolyte. In this material Co(iv) is found to be the active species in the catalyst composition for the OER. It exhibits an overpotential as low as 390 mV at a current density of 10 mA cm(-2). This catalytic activity is especially high since the oxide loading is only of 0.074 mg cm(-2). Furthermore, this anode catalyst showed high stability during an accelerated durability test of 1500 voltammetric cycles.
C1 [Abidat, I.; Habrioux, A.; Comminges, C.; Canaff, C.; Rousseau, J.; Napporn, T. W.; Kokoh, K. B.] Univ Poitiers, IC2MP CNRS UMR 7285, F-86073 Poitiers 9, France.
[Abidat, I.; Bouchenafa-Saib, N.] Univ Blida 1, Fac Technol, Lab Anal Fonct Proc Chim, Blida, Algeria.
[Dambournet, D.] Univ Paris 06, Sorbonne Univ, PHENIX, UMR 8234, F-75005 Paris, France.
[Dambournet, D.] CNRS, PHENIX, UMR 8234, F-75005 Paris, France.
[Borkiewicz, O.] Argonne Natl Lab, Adv Photon Source, Xray Sci Div, Argonne, IL 60439 USA.
RP Habrioux, A (reprint author), Univ Poitiers, IC2MP CNRS UMR 7285, 4 Rue Michel Brunet B27,TSA 51106, F-86073 Poitiers 9, France.
EM aurelien.habrioux@univ-poitiers.fr; clement.comminges@univ-poitiers.fr
RI Habrioux, Aurelien/M-8405-2015; Napporn, Teko/B-3805-2013
OI Habrioux, Aurelien/0000-0002-4761-1007;
FU U.S. DOE [DE-AC02-06CH11357]
FX Work done at Argonne and 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, were supported by the
U.S. DOE under Contract No. DE-AC02-06CH11357.
NR 66
TC 12
Z9 12
U1 28
U2 91
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 2015
VL 3
IS 33
BP 17433
EP 17444
DI 10.1039/c5ta04437e
PG 12
WC Chemistry, Physical; Energy & Fuels; Materials Science,
Multidisciplinary
SC Chemistry; Energy & Fuels; Materials Science
GA CO8ZC
UT WOS:000359459900059
ER
PT J
AU Chen, WQ
Zhang, J
Long, GK
Liu, Y
Zhang, QC
AF Chen, Wangqiao
Zhang, Jing
Long, Guankui
Liu, Yi
Zhang, Qichun
TI From non-detectable to decent: replacement of oxygen with sulfur in
naphthalene diimide boosts electron transport in organic thin-film
transistors (OTFT) (vol 3, pg 8219, 2015)
SO JOURNAL OF MATERIALS CHEMISTRY C
LA English
DT Correction
C1 [Chen, Wangqiao; Zhang, Jing; Long, Guankui; Zhang, Qichun] Nanyang Technol Univ, Sch Mat Sci & Engn, Singapore 639798, Singapore.
[Chen, Wangqiao; Zhang, Qichun] Nanyang Technol Univ, Inst Sports Res, Singapore 639798, Singapore.
[Liu, Yi] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
[Zhang, Qichun] Nanyang Technol Univ, Sch Phys & Math Sci, Div Chem & Biol Chem, Singapore 637371, Singapore.
RP Zhang, QC (reprint author), Nanyang Technol Univ, Sch Mat Sci & Engn, 50 Nanyang Ave, Singapore 639798, Singapore.
EM qczhang@ntu.edu.sg
RI zhang, qichun/A-2253-2011; Liu, yi/A-3384-2008
OI Liu, yi/0000-0002-3954-6102
NR 1
TC 0
Z9 0
U1 3
U2 9
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 2050-7526
EI 2050-7534
J9 J MATER CHEM C
JI J. Mater. Chem. C
PY 2015
VL 3
IS 33
BP 8720
EP 8720
DI 10.1039/c5tc90139a
PG 1
WC Materials Science, Multidisciplinary; Physics, Applied
SC Materials Science; Physics
GA CP0KX
UT WOS:000359565300034
ER
PT J
AU Barai, P
Smith, K
Chen, CF
Kim, GH
Mukherjee, PP
AF Barai, Pallab
Smith, Kandler
Chen, Chien-Fan
Kim, Gi-Heon
Mukherjee, Partha P.
TI Reduced Order Modeling of Mechanical Degradation Induced Performance
Decay in Lithium-Ion Battery Porous Electrodes
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID DIFFUSION-INDUCED DAMAGE; ACOUSTIC-EMISSION; INSERTION CELL; INDUCED
STRESS; CAPACITY FADE; INTERCALATION ELECTRODES; ELECTROCHEMICAL MODEL;
MATHEMATICAL-MODEL; DISCHARGE RATES; MULTI-PHYSICS
AB A one-dimensional computational framework is developed that can solve for the evolution of voltage and current in a lithium-ion battery electrode under different operating conditions. A reduced order model is specifically constructed to predict the growth of mechanical degradation within the active particles of the carbon anode as a function of particle size and C-rate. Using an effective diffusivity relation, the impact of microcracks on the diffusivity of the active particles has been captured. Reduction in capacity due to formation of microcracks within the negative electrode under different operating conditions (constant current discharge and constant current constant voltage charge) has been investigated. At the beginning of constant current discharge, mechanical damage to electrode particles predominantly occurs near the separator. As the reaction front shifts, mechanical damage spreads across the thickness of the negative electrode and becomes relatively uniform under multiple discharge/charge cycles. Mechanical degradation under different drive cycle conditions has been explored. It is observed that electrodes with larger particle sizes are prone to capacity fade due to microcrack formation. Under drive cycle conditions, small particles close to-the separator and large particles close to the current collector can help in reducing the capacity fade due to mechanical degradation. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Barai, Pallab; Chen, Chien-Fan; Mukherjee, Partha P.] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA.
[Smith, Kandler; Kim, Gi-Heon] Natl Renewable Energy Lab, Energy Storage Grp, Golden, CO 80401 USA.
RP Barai, P (reprint author), Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA.
EM pmukherjee@tamu.edu; kandler.smith@nrel.gov
FU National Renewable Energy Laboratory; National Science Foundation (NSF)
[1438431]; U.S. Department of Energy Vehicles Technology Office
FX Financial support from National Renewable Energy Laboratory and National
Science Foundation (NSF award no. 1438431) is gratefully acknowledged.
K. Smith and G.-H. Kim acknowledge funding provided by the U.S.
Department of Energy Vehicles Technology Office.
NR 70
TC 4
Z9 4
U1 7
U2 35
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP A1751
EP A1771
DI 10.1149/2.0241509jes
PG 21
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100010
ER
PT J
AU Dubarry, M
Truchot, C
Devie, A
Liaw, BY
Gering, K
Sazhin, S
Jamison, D
Michelbacher, C
AF Dubarry, Matthieu
Truchot, Cyril
Devie, Arnaud
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 (PHEV) Applications IV.
Over-Discharge Phenomena
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID BATTERIES
AB Lithium-ion cells with composite positive electrodes are attractive and promising for EV and PHEV applications. For powertrain applications, the battery packs are required to have multiple-cell configurations, where some battery management is needed to protect cells from experiencing overcharging and overdischarging. Here, we show how to analyze the effect of slight overdischarge in a graphite parallel to {LixMn1/3Ni1/3Co1/3O2 + Li5Mn2O4} cell, when it was overdischarged to 2.0 V. We found a peculiar behavior at low voltages that is imputable to the composite nature of the positive electrode. Under certain circumstances, due to differences in kinetic limitations in each of the constituents in the composite electrode, although Li5Mn1/3Ni1/3Co1/3O2 were discharged normally, LixMn2O4 could be overdischarged to Li2Mn2O4 and cause capacity fade. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Dubarry, Matthieu; Truchot, Cyril; Devie, Arnaud; Liaw, Bor Yann] Univ Hawaii Manoa, SOEST, Hawaii Nat Energy Inst, 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, SOEST, Hawaii Nat Energy Inst, Honolulu, HI 96822 USA.
EM bliaw@hawaii.edu
OI Dubarry, Matthieu/0000-0002-3228-1834
FU Office of Energy Efficiency and Renewable Energy (EERE) of the U. S.
Department of Energy [DE-AC07-05ID14517]
FX The authors would like to gratefully acknowledge the funding provided by
the Office of Energy Efficiency and Renewable Energy (EERE) of the U. S.
Department of Energy (Contract No. DE-AC07-05ID14517).
NR 10
TC 2
Z9 2
U1 4
U2 27
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP A1787
EP A1792
DI 10.1149/2.0481509jes
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100013
ER
PT J
AU He, MN
Hu, LB
Xue, Z
Su, CC
Redfern, P
Curtiss, LA
Polzin, B
von Cresce, A
Xu, R
Zhang, ZC
AF He, Meinan
Hu, Libo
Xue, Zheng
Su, Chi Cheung
Redfern, Paul
Curtiss, Larry A.
Polzin, Bryant
von Cresce, Arthur
Xu, Rang
Zhang, Zhengcheng
TI Fluorinated Electrolytes for 5-V Li-Ion Chemistry: Probing Voltage
Stability of Electrolytes with Electrochemical Floating Test
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID BATTERIES; CARBONATES; SULFONE; LINI0.5MN1.5O4; MECHANISMS; CORROSION;
CAPACITY; SOLVENTS; SURFACE; CELLS
AB A series of electrolyte formulations containing fluorinated cyclic carbonates and fluorinated linear carbonates with LiPF6 has been evaluated as electrolyte solvents for high-voltage Li-ion batteries. The anodic stability of the new electrolytes on fully charged spinel LiNi0.5Mn1.5O4 (LNMO) cathode was examined by electrochemical floating tests. The effects of fluorine substitution on the cyclic and linear carbonate, ratio of cyclic vs. linear carbonate, and LiPF6 concentration on the electrolyte oxidation stability were investigated. Based on this study, the floating test proved to be an effective tool for identification of stable electrolyte materials. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [He, Meinan; Hu, Libo; Xue, Zheng; Su, Chi Cheung; Polzin, Bryant; Zhang, Zhengcheng] Argonne Natl Lab, Chem Sci & Engn Div, Argonne, IL 60439 USA.
[Redfern, Paul; Curtiss, Larry A.] Argonne Natl Lab, Div Mat Sci, Argonne, IL 60439 USA.
[von Cresce, Arthur; Xu, Rang] US Army, Res Lab, Sensor & Electron Devices Directorate, Power & Energy Div,Electrochem Branch, Adelphi, MD 20783 USA.
RP He, MN (reprint author), Argonne Natl Lab, Chem Sci & Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM zzhang@anl.gov
FU U.S. Department of Energy, Vehicle Technologies Office; U.S. Department
of Energy by UChicago Argonne, LLC [DE-AC02-06CH11357]; Argonne, a U.S.
Department of Energy Office of Science laboratory [DE-AC02-06CH11357]
FX This research is supported by the U.S. Department of Energy, Vehicle
Technologies Office. Argonne National Laboratory is operated for the
U.S. Department of Energy by UChicago Argonne, LLC, under contract
DE-AC02-06CH11357. We thank the Cell Analysis, Modeling, and Prototyping
(CAMP) Facility of Argonne's Chemical Sciences and Engineering Division
for providing the electrode materials. The submitted manuscript has been
created by UChicago Argonne, LLC, Operator of Argonne National
Laboratory ("Argonne"). Argonne, a U.S. Department of Energy Office of
Science laboratory, is operated under Contract No. DE-AC02-06CH11357.
The U.S. Government retains for itself, and others acting on its behalf,
a paidup nonexclusive, irrevocable worldwide license in said article to
reproduce, prepare derivative works, distribute copies to the public,
and perform publicly and display publicly, by or on behalf of the
Government.
NR 21
TC 13
Z9 13
U1 11
U2 40
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP A1725
EP A1729
DI 10.1149/2.0231509jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100006
ER
PT J
AU Leung, K
Chaudhari, MI
Rempe, SB
Fenton, KR
Pratt, HD
Staiger, CL
Nagasubramanian, G
AF Leung, Kevin
Chaudhari, Mangesh I.
Rempe, Susan B.
Fenton, Kyle R.
Pratt, Harry D., III
Staiger, Chad L.
Nagasubramanian, Ganesan
TI Density Functional Theory and Conductivity Studies of Boron-Based Anion
Receptors
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LITHIUM-ION BATTERIES; ELECTROCHEMICAL STABILITY; ETHYLENE CARBONATE;
MOLECULAR-DYNAMICS; ELECTROLYTE; SOLVATION; HYDRATION; MIXTURES;
FLUORIDE; SALTS
AB Anion receptors that bind strongly to fluoride anions in organic solvents can help dissolve the lithium fluoride discharge products of primary carbon monofluoride (CFx) batteries, thereby preventing the clogging of cathode surfaces and improving ion conductivity. The receptors are also potentially beneficial to rechargeable lithium ion-and lithium air batteries. We apply Density Functional Theory (DFT) to show that an oxalate-based pentafluorophenyl-boron anion receptor binds as strongly, or more strongly, to fluoride anions than many phenyl-boron anion receptors proposed in the literature. Experimental data shows marked improvement in electrolyte conductivity when this oxalate anion receptor is present. The receptor is sufficiently electrophilic that organic solvent molecules compete with F- for boron-site binding, and specific solvent effects must be considered when predicting its F- affinity. To further illustrate the last point, we also perform computational studies on a geometrically constrained boron ester that exhibits much stronger gas-phase affinity for both F- and organic solvent molecules. After accounting for specific solvent effects, however, its net F- affinity is about the same as the simple oxalate-based anion receptor. Finally, we propose that LiF dissolution in cyclic carbonate organic solvents, in the absence of anion receptors, is due mostly to the formation of ionic aggregates, not isolated F- ions. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Leung, Kevin; Chaudhari, Mangesh I.; Rempe, Susan B.; Fenton, Kyle R.; Pratt, Harry D., III; Staiger, Chad L.; Nagasubramanian, Ganesan] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Leung, K (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM kleung@sandia.gov
FU U.S. Deparment of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX We thank Stephen Harris, Christopher Orendorff, and Zonghai Chen for
useful discussions. 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. Deparment of
Energy's National Nuclear Security Administration under contract
DE-AC04-94AL85000.
NR 44
TC 4
Z9 4
U1 3
U2 24
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP A1927
EP A1934
DI 10.1149/2.1021509jes
PG 8
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100031
ER
PT J
AU Suthar, B
Northrop, PWC
Rife, D
Subramanian, VR
AF Suthar, Bharatkumar
Northrop, Paul W. C.
Rife, Derek
Subramanian, Venkat R.
TI Effect of Porosity, Thickness and Tortuosity on Capacity Fade of Anode
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID LITHIUM-ION BATTERIES; MATHEMATICAL-MODEL; STRESS GENERATION; INSERTION
CELL; ELECTRODE; SIMULATION; REFORMULATION; TEMPERATURES; OPTIMIZATION;
OPERATION
AB The graphite anode in lithium-ion batteries is vulnerable to capacity fade due to several mechanisms. Advancement in understanding of such capacity fade mechanisms has paved the way for selecting design parameters that consider these effects. This paper shows the effect of porosity, thickness, and tortuosity of the anode on capacity fade mechanisms. Three main capacity fade mechanisms are analyzed in this paper: (1) solid electrolyte interface (SET) side reaction, (2) lithium plating side reactions and (3) mechanical degradation due to intercalation induced stresses. Moreover, for a given thickness and porosity of anode, the effect of porosity variation on capacity fade mechanisms is also presented. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Suthar, Bharatkumar; Rife, Derek] Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA.
[Northrop, Paul W. C.] CFD Res Corp, Biomed & Energy Technol, Huntsville, AL 35806 USA.
[Subramanian, Venkat R.] Univ Washington, Dept Chem Engn, Clean Energy Inst, Seattle, WA 98195 USA.
[Subramanian, Venkat R.] Pacific NW Natl Lab, Energy Proc & Mat Dept, Richland, WA 99354 USA.
RP Suthar, B (reprint author), Washington Univ, Dept Energy Environm & Chem Engn, St Louis, MO 63130 USA.
EM vsubram@uw.edu
FU United States Government; Advanced Research Projects Agency - Energy
(ARPA-E); U.S. Department of Energy [DE-AR0000275]; McDonnell
International Scholar Academy at Washington University in St. Louis
FX The authors are thankful for the financial support from the United
States Government, Advanced Research Projects Agency - Energy (ARPA-E),
U.S. Department of Energy, under award number DE-AR0000275, and
McDonnell International Scholar Academy at Washington University in St.
Louis.
NR 28
TC 1
Z9 1
U1 13
U2 29
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP A1708
EP A1717
DI 10.1149/2.0061509jes
PG 10
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100004
ER
PT J
AU Opu, M
Bender, G
Macomber, CS
Van Zee, JW
Dinh, HN
AF Opu, Md.
Bender, G.
Macomber, Clay S.
Van Zee, J. W.
Dinh, Huyen N.
TI Understanding the Effects of PEMFC Contamination from Balance of Plant
Assembly Aids Materials: In Situ Studies
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID MEMBRANE DEGRADATION-PRODUCTS; FUEL-CELL; PERFORMANCE; IMPACT; CATALYST;
DURABILITY
AB In situ performance data were measured to assess the degree of contamination from leachates of five families of balance of plant (BOP) materials (i.e., 2-part adhesive, grease, thread lock/seal, silicone adhesive/seal and urethane adhesive/seal) broadly classified as assembly aids that may be used as adhesives and lubricants in polymer electrolyte membrane fuel cell (PEMFC) systems. Leachate solutions, derived from soaking the materials in deionized (DI) water at elevated temperature, were infused into the fuel cell to determine the effect of the leachates on fuel cell performance. During the contamination phase of the experiments, leachate solution was introduced through a nebulizer into the cathode feed stream of a 50 cm(2) PEMFC operating at 0.2 A/cm(2) at 80 degrees C and 32%RH. Voltage loss and high frequency resistance (HFR) were measured as a function of time and electrochemical surface area (ECA) before and after contamination were compared. Two procedures of recovery, one self-induced recovery with DI water and one driven recovery through cyclic voltammetry (CV) were investigated. Performance results measured before and after contamination and after CV recovery are compared and discussed. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Opu, Md.; Van Zee, J. W.] Univ S Carolina, Dept Chem Engn, Columbia, SC 29208 USA.
[Opu, Md.; Bender, G.; Macomber, Clay S.; Dinh, Huyen N.] Natl Renewable Energy Lab, Golden, CO 80401 USA.
[Van Zee, J. W.] Univ Alabama, Dept Chem & Biol Engn, Tuscaloosa, AL 35487 USA.
RP Opu, M (reprint author), Oorja Fuel Cells, Fremont, CA 94539 USA.
EM Huyen.dinh@nrel.gov
FU DOE EERE Fuel Cell Technologies Office under NREL [DE-AC36-08GO28308,
ZGB-0-99180-1]
FX The authors gratefully acknowledge support for this work by the DOE EERE
Fuel Cell Technologies Office (DE-AC36-08GO28308) under a subcontract
from NREL (ZGB-0-99180-1) to the University of South Carolina. We thank
Dr. Christ and Dr. Ranville's analytical lab from Colorado School of
Mines for providing ICP-OES data and Dr. Wang from NREL for providing
TOC data. We would further like to thank our collaborating partners at
General Motors for providing assembly aids materials and for valuable
discussions and guidance.
NR 32
TC 3
Z9 3
U1 1
U2 3
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP F1011
EP F1019
DI 10.1149/2.0411509jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100076
ER
PT J
AU Elbaz, L
Phillips, J
Artyushkova, K
More, K
Brosha, EL
AF Elbaz, Lior
Phillips, Jonathan
Artyushkova, Kateryna
More, Karren
Brosha, Eric L.
TI Evidence of High Electrocatalytic Activity of Molybdenum Carbide
Supported Platinum Nanorafts
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID PEM FUEL-CELLS; OXYGEN REDUCTION; CORROSION; ELECTRODES; COMPOSITE;
NITRIDES; GOLD
AB A remarkable new supported metal catalyst structure on Mo2C substrates, 'rafts' of platinum consisting of less than 6 atoms, was synthesized and found to be catalytically active electrocatalyst for oxygen reduction. A novel catalytic synthesis method: Reduction-Expansion-Synthesis of Catalysts (RES-C), from rapid heating of dry mixture of solid precursors of molybdenum, platinum and urea in an inert gas environment, led to the creation of unique platinum Nanorafts on Mo2C. The Pt Nanorafts offer a complete utilization of the Pt atoms for electrocatalysis with no "hidden" atoms. This structure is strongly affected by its interaction with the substrate as was observed by XPS. In this work, we show for the first time, evidence of electrocatalytic activity with such small clusters of non-crystalline Pt atoms as catalysts for oxygen reduction. Electrochemical half-cell characterization shows that this structure permit more efficient utilization of platinum, with mass activity conservatively measured to be 50% that of platinum particles generated using traditional approaches. Moreover, as cathode fuel cell catalysts, these novel material may dramatically enhance stability, relative to the commercial Pt/carbon catalysts. (C) 2015 The Electrochemical Society. All rights reserved.
C1 [Elbaz, Lior] Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel.
[Phillips, Jonathan] Naval Postgrad Sch, Monterey, CA 93943 USA.
[Artyushkova, Kateryna] Univ New Mexico, Dept Chem Engn, Albuquerque, NM 87131 USA.
[More, Karren] Oakridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Brosha, Eric L.] Los Alamos Natl Lab, Mat Phys & Applicat Div, Los Alamos, NM 87545 USA.
RP Elbaz, L (reprint author), Bar Ilan Univ, Dept Chem, IL-52900 Ramat Gan, Israel.
EM lior.elbaz@hotmail.com
RI Artyushkova, Kateryna/B-4709-2008; More, Karren/A-8097-2016
OI Artyushkova, Kateryna/0000-0002-2611-0422; More,
Karren/0000-0001-5223-9097
FU U.S. Department of Energy Fuel Cell Technologies Office; Israel Ministry
of Defense (MAFAT)
FX We wish to thank the U.S. Department of Energy Fuel Cell Technologies
Office and the Israel Ministry of Defense (MAFAT) for providing funding
for this work.
NR 29
TC 3
Z9 3
U1 3
U2 24
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP H681
EP H685
DI 10.1149/2.0991509jes
PG 5
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100104
ER
PT J
AU Liu, F
Divan, R
Parkinson, BA
AF Liu, Fei
Divan, Ralu
Parkinson, B. A.
TI Fabrication of Carbon-Platinum Interdigitated Array Electrodes and Their
Application for Investigating Homogeneous Hydrogen Evolution Catalysis
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID SELECTIVE DETECTION; MICROELECTRODES; SENSOR; NANOELECTRODES;
NANOPARTICLES; IMMUNOASSAY; BIOSENSORS
AB Interdigitated array electrodes (IDAEs) with one carbon electrode and the other platinum electrode were constructed by electrode-positing platinum on one set of the carbon electrodes. Platinum deposition was confirmed by scanning electron microscope (SEM) and cyclic voltammetry. The width of the carbon and platinum digits is less than 2 mu m and the gap between two adjacent digits is around 3 mu m. The carbon-platinum IDAEs benefit from the characteristics of both carbon and platinum in that carbon can provide a wide nonreactive potential window while platinum is a good catalyst for hydrogen reactions making it useful to characterize the catalytic hydrogen production cycle of the molecular electrocatalyst [Ni((P2N2Ph)-N-Ph)(2)(CH3CN)](BF4)(2) (where (P2N2Ph)-N-Ph is 1,3,5,7-tetraphenyl-1,5-diaza-3,7-diphosphacyclooctane). With properly set potentials, the molecular electrocatalyst was reduced at the carbon digits to initiate a homogeneous H-2 production reaction while the platinum digits detect the H-2 by oxidation, providing direct evidence of its production rate from the catalytic cycles. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Liu, Fei; Parkinson, B. A.] Univ Wyoming, Sch Energy Resources, Dept Chem, Laramie, WY 82071 USA.
[Divan, Ralu] Argonne Natl Lab, Ctr Nanoscale Mat, Lemont, IL 60439 USA.
RP Liu, F (reprint author), Univ Wyoming, Sch Energy Resources, Dept Chem, Laramie, WY 82071 USA.
EM bparkin1@uwyo.edu
FU Center for Molecular Electrocatalysis, an Energy Frontier Research
Center - Department of Energy, Office of Science, Office of Basic Energy
Sciences; U.S. Department of Energy, Office of Science, Office of Basic
Energy Sciences [DE-AC02-06CH11357]
FX This work was supported as part of the Center for Molecular
Electrocatalysis, an Energy Frontier Research Center funded by the
Department of Energy, Office of Science, Office of Basic Energy
Sciences. Pacific Northwest National Laboratory is operated by Battelle
for DOE. Use of the Center for Nanoscale Materials was supported by the
U.S. Department of Energy, Office of Science, Office of Basic Energy
Sciences, under Contract No. DE-AC02-06CH11357.
NR 43
TC 0
Z9 0
U1 6
U2 14
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP H645
EP H650
DI 10.1149/2.0661509jes
PG 6
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100100
ER
PT J
AU Tylka, MM
Willit, JL
Prakash, J
Williamson, MA
AF Tylka, M. M.
Willit, J. L.
Prakash, J.
Williamson, M. A.
TI Method Development for Quantitative Analysis of Actinides in Molten
Salts
SO JOURNAL OF THE ELECTROCHEMICAL SOCIETY
LA English
DT Article
ID EUTECTIC LICL-KCL; ELECTROCHEMICAL TRANSIENT TECHNIQUES; SQUARE-WAVE
VOLTAMMETRY; ALKALI CHLORIDE MELTS; THERMODYNAMIC PROPERTIES; AL
ELECTRODES; DIFFUSION-COEFFICIENTS; OXOACIDITY REACTIONS; LIQUID
CADMIUM; URANIUM IONS
AB This paper describes how electrochemical techniques have been used to develop a method for high-precision, real-time quantitative measurements of the concentration of actinides, present in in molten salts as actinide chlorides, for pyrochemical process monitoring applications. Possible reasons for discrepancies between reported measurements obtained with electrochemical techniques have been investigated and a combination of methods to improve their precision has been established. The combination of methods consists of selecting a suitable electroanalytical measurement technique, experimentally verifying assumptions used in its theoretical analysis, ensuring reproducible conditions at the electrode/electrolyte interface, and using an improved method to eliminate the need to know the electrode surface area. By following the developed procedures and refining both experimental techniques and data analysis methods, precise and reproducible measurements were obtained for U and Pu in LiC1/KCl eutectic at 773 K. Preliminary results showed that cyclic voltammetry, along with a method of standard area addition, are very promising tools for in situ quantitative measurements with a degree of precision comparable to destructive analysis techniques. (C) The Author(s) 2015. Published by ECS. All rights reserved.
C1 [Tylka, M. M.; Willit, J. L.; Williamson, M. A.] Argonne Natl Lab, Nucl Engn Div, Argonne, IL 60439 USA.
[Tylka, M. M.; Prakash, J.] IIT, Dept Chem & Biol Engn, Chicago, IL 60616 USA.
RP Tylka, MM (reprint author), Argonne Natl Lab, Nucl Engn Div, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM tylka@anl.gov
FU Argonne, a U.S. Department of Energy Office of Science laboratory
[DE-AC02-06CH11357]; U.S. Department of Energy, Office of Nuclear Energy
[DE-AC02-06CH11357]
FX 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. Argonne National
Laboratory's work was supported by the U.S. Department of Energy, Office
of Nuclear Energy, under contract DE-AC02-06CH11357.
NR 67
TC 4
Z9 4
U1 3
U2 16
PU ELECTROCHEMICAL SOC INC
PI PENNINGTON
PA 65 SOUTH MAIN STREET, PENNINGTON, NJ 08534 USA
SN 0013-4651
EI 1945-7111
J9 J ELECTROCHEM SOC
JI J. Electrochem. Soc.
PY 2015
VL 162
IS 9
BP H625
EP H633
DI 10.1149/2.0401509jes
PG 9
WC Electrochemistry; Materials Science, Coatings & Films
SC Electrochemistry; Materials Science
GA CO5CL
UT WOS:000359177100097
ER
PT J
AU Song, B
Nelson, K
AF Song, Bo
Nelson, Kevin
TI Dynamic Characterization of Frequency Response of Shock Mitigation of a
Polymethylene Diisocyanate (PMDI) Based Rigid Polyurethane Foam
SO LATIN AMERICAN JOURNAL OF SOLIDS AND STRUCTURES
LA English
DT Article
DE Kolsky bar; foam material; shock mitigation; frequency response; energy
dissipation; acceleration
ID HOPKINSON PRESSURE BAR
AB Kolsky compression bar experiments were conducted to characterize the shock mitigation response of a polymethylene diisocyanate (PMDI) based rigid polyurethane foam, abbreviated as PMDI foam in this study. The Kolsky bar experimental data was analyzed in the frequency domain with respect to impact energy dissipation and acceleration attenuation to perform a shock mitigation assessment on the foam material. The PMDI foam material exhibits excellent performance in both energy dissipation and acceleration attenuation, particularly for the impact frequency content over 1.5 kHz. This frequency (1.5 kHz) was observed to be independent of specimen thickness and impact speed, which may represent the characteristic shock mitigation frequency of the PMDI foam material under investigation. The shock mitigation characteristics of the PMDI foam material were insignificantly influenced by the specimen thickness. However, impact speed did have some effect.
C1 [Song, Bo] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Nelson, Kevin] Sandia Natl Labs, Livermore, CA 94551 USA.
RP Song, B (reprint author), Sandia Natl Labs, POB 5800, Albuquerque, NM 87185 USA.
EM bsong@sandia.gov; knelso@sandia.gov
FU U.S. Department of Energy's National Nuclear Security Administration
[DE-AC04-94AL85000]
FX Sandia National Laboratories is a multi-program laboratory managed and
operated by Sandia Corporation, a wholly owned subsidiary of Lockheed
Martin Corporation, for the U.S. Department of Energy's National Nuclear
Security Administration under contract DE-AC04-94AL85000.
NR 14
TC 0
Z9 0
U1 2
U2 6
PU LATIN AMER J SOLIDS STRUCTURES
PI SAO PAULO
PA UNIV SAO PAULO, GROUP SOLID MECHANICS & STRUCTURAL IMPACT, SAO PAULO,
05508-900, BRAZIL
SN 1679-7825
J9 LAT AM J SOLIDS STRU
JI Lat. Am. J. Solids Struct.
PY 2015
VL 12
IS 9
BP 1790
EP 1806
DI 10.1590/1679-78251585
PG 17
WC Engineering, Civil; Engineering, Mechanical; Mechanics
SC Engineering; Mechanics
GA CO9KS
UT WOS:000359495300010
ER
PT J
AU Coursolle, D
Lian, JZ
Shanklin, J
Zhao, HM
AF Coursolle, Dan
Lian, Jiazhang
Shanklin, John
Zhao, Huimin
TI Production of long chain alcohols and alkanes upon coexpression of an
acyl-ACP reductase and aldehyde-deformylating oxygenase with a bacterial
type-I fatty acid synthase in E-coli
SO MOLECULAR BIOSYSTEMS
LA English
DT Article
ID BETA-OXIDATION CYCLE; BREVIBACTERIUM-AMMONIAGENES;
BIOCHEMICAL-CHARACTERIZATION; CORYNEBACTERIUM-GLUTAMICUM;
BIOSYNTHETIC-PATHWAY; MICROBIAL-PRODUCTION; E. COLI; EXPRESSION;
CHEMICALS; SYSTEM
AB Microbial long chain alcohols and alkanes are renewable biofuels that could one day replace petroleum-derived fuels. Here we report a novel pathway for high efficiency production of these products in Escherichia coli strain BL21(DE3). We first identified the acyl-ACP reductase/aldehyde deformylase combinations with the highest activity in this strain. Next, we used catalase coexpression to remove toxic byproducts and increase the overall titer. Finally, by introducing the type-I fatty acid synthase from Corynebacterium ammoniagenes, we were able to bypass host regulatory mechanisms of fatty acid synthesis that have thus far hampered efforts to optimize the yield of acyl-ACP-derived products in BL21(DE3). When all these engineering strategies were combined with subsequent optimization of fermentation conditions, we were able to achieve a final titer around 100 mg L-1 long chain alcohol/alkane products including a 57 mg L-1 titer of pentadecane, the highest titer reported in E. coli BL21(DE3) to date. The expression of prokaryotic type-I fatty acid synthases offer a unique strategy to produce fatty acid-derived products in E. coli that does not rely exclusively on the endogenous type-II fatty acid synthase system.
C1 [Coursolle, Dan; Lian, Jiazhang; Zhao, Huimin] Univ Illinois, Inst Genom Biol, Dept Chem & Biomol Engn, Urbana, IL 61801 USA.
[Shanklin, John] Brookhaven Natl Lab, Biol Environm & Climate Sci Dept, Upton, NY 11973 USA.
[Zhao, Huimin] Univ Illinois, Dept Chem, Urbana, IL 61801 USA.
[Zhao, Huimin] Univ Illinois, Dept Biochem, Urbana, IL 61801 USA.
[Zhao, Huimin] Univ Illinois, Dept Bioengn, Urbana, IL 61801 USA.
RP Zhao, HM (reprint author), Univ Illinois, Inst Genom Biol, Dept Chem & Biomol Engn, Urbana, IL 61801 USA.
EM zhao5@illinois.edu
RI Lian, Jiazhang/I-2087-2015
OI Lian, Jiazhang/0000-0001-9784-9876
FU Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of
Energy [DE-AR0000206]
FX The information, data, or work presented herein was funded in part by
the Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department
of Energy, under Award Number DE-AR0000206. We thank Prof. Eckhart
Schweizer for sharing the FAS-B containing plasmid pGM44. We also would
like to thank Prof. Himadri Pakrasi for generously providing the
cyanobacterial genomic DNAs.
NR 37
TC 2
Z9 2
U1 6
U2 24
PU ROYAL SOC CHEMISTRY
PI CAMBRIDGE
PA THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS,
ENGLAND
SN 1742-206X
EI 1742-2051
J9 MOL BIOSYST
JI Mol. Biosyst.
PY 2015
VL 11
IS 9
BP 2464
EP 2472
DI 10.1039/c5mb00268k
PG 9
WC Biochemistry & Molecular Biology
SC Biochemistry & Molecular Biology
GA CO8YL
UT WOS:000359458000007
PM 26135500
ER
PT J
AU Liu, YZ
Sun, YG
AF Liu, Yuzi
Sun, Yugang
TI Electron beam induced evolution in Au, Ag, and interfaced heterogeneous
Au/Ag nanoparticles
SO NANOSCALE
LA English
DT Article
ID GOLD NANOPARTICLES; IN-SITU; SILVER NANOPARTICLES; METAL NANOPARTICLES;
TEMPERATURE; GROWTH; COALESCENCE; PARTICLES; MANIPULATION; SUBLIMATION
AB A sintering process of nanoparticles made of Ag, Au, and interfaced Ag/Au heterodimers was investigated by in situ transmission electron microscopy at room temperature. Such a process is driven by the illumination of a high-energy electron beam accelerated at 200 kV that promotes atom diffusion in the nanoparticles that are in physical contact. Upon electron illumination, adjacent Au nanoparticles gradually merge together to form a larger particle along with the reduction of the surface area despite the fact that orientated attachment is not observed. According to the detailed analysis of the size change of the particles and the contact area, it was found that the nanoparticle fusion process is significantly different from the well-established thermal diffusion mechanism. In addition to the similar fusion process of Au nanoparticles, Ag nanoparticles undergo apparent sublimation induced by knock on damage because the transferred energy from the electron beam to nanoparticles is higher than the surface binding energy of Ag atoms when the electron scattering angle is larger than 112 degrees. The particles with a smaller size diffuse faster. Surface diffusion dominates at the beginning of the fusion process followed by slower lattice diffusion. Electron beam illumination can transform the interfaced Au/Ag dimers to Au@Ag core-shell particles followed by a slow removal of the Ag shells. This process under normal electron beam illumination is a lot faster than the thermally driven process. Both diffusion and sublimation of Ag atoms are dependent on the intensity of the electron beam, i.e., a higher beam intensity is favorable to accelerate both the processes.
C1 [Liu, Yuzi; Sun, Yugang] Argonne Natl Lab, Ctr Nanoscale Mat, Argonne, IL 60439 USA.
RP Liu, YZ (reprint author), Argonne Natl Lab, Ctr Nanoscale Mat, 9700 S Cass Ave, Argonne, IL 60439 USA.
EM yuziliu@anl.gov
RI Sun, Yugang /A-3683-2010; Liu, Yuzi/C-6849-2011
OI Sun, Yugang /0000-0001-6351-6977;
FU U.S. Department of Energy Office of Science User Facility
[DE-AC02-06CH11357]
FX This work was performed at the Center for Nanoscale Materials, a U.S.
Department of Energy Office of Science User Facility under Contract No.
DE-AC02-06CH11357. The authors also would like to thank Dr. Sheng Peng
and Dr. Yongxing Hu for help in nanoparticle synthesis.
NR 44
TC 9
Z9 9
U1 7
U2 50
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 2015
VL 7
IS 32
BP 13687
EP 13693
DI 10.1039/c5nr03523f
PG 7
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CO5YJ
UT WOS:000359234100048
PM 26213998
ER
PT J
AU Zhang, WR
Chen, AP
Jian, J
Zhu, YY
Chen, L
Lu, P
Jia, QX
MacManus-Driscoll, JL
Zhang, XH
Wang, HY
AF Zhang, Wenrui
Chen, Aiping
Jian, Jie
Zhu, Yuanyuan
Chen, Li
Lu, Ping
Jia, Quanxi
MacManus-Driscoll, Judith L.
Zhang, Xinghang
Wang, Haiyan
TI Strong perpendicular exchange bias in epitaxial La0.7Sr0.3MnO3:BiFeO3
nanocomposite films through vertical interfacial coupling
SO NANOSCALE
LA English
DT Article
ID THIN-FILMS; OXIDE INTERFACES; PHASE-DIAGRAM; ANISOTROPY;
HETEROSTRUCTURES; LIMIT
AB An exchange bias effect with perpendicular anisotropy is of great interest owing to potential applications such as read heads in magnetic storage devices with high thermal stability and reduced dimensions. Here we report a novel approach for achieving perpendicular exchange bias by orienting the ferromagnetic/antiferromagnetic coupling in the vertical geometry through a unique vertically aligned nanocomposite (VAN) design. Our results demonstrate robust perpendicular exchange bias phenomena in micrometer-thick films employing a prototype material system of antiferromagnetic BiFeO3 and ferromagnetic La0.7Sr0.3MnO3. The unique response of exchange bias to a perpendicular magnetic field reveals the existence of exchange coupling along their vertical heterointerfaces, which exhibits a strong dependence on their strain states. This VAN approach enables a large selection of material systems for achieving perpendicular exchange bias, which could lead to advanced spintronic devices.
C1 [Zhang, Wenrui; Zhu, Yuanyuan; Chen, Li; Wang, Haiyan] Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77843 USA.
[Chen, Aiping; Jian, Jie; Wang, Haiyan] Texas A&M Univ, Dept Elect & Comp Engn, College Stn, TX 77843 USA.
[Chen, Aiping; Jia, Quanxi] Los Alamos Natl Lab, Ctr Integrated Nanotechnol, Los Alamos, NM 87545 USA.
[Lu, Ping] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[MacManus-Driscoll, Judith L.] Univ Cambridge, Dept Mat Sci & Met, Cambridge CB2 3QZ, England.
[Zhang, Xinghang] Texas A&M Univ, Dept Mech Engn, College Stn, TX 77843 USA.
RP Wang, HY (reprint author), Texas A&M Univ, Dept Mat Sci & Engn, College Stn, TX 77843 USA.
EM wangh@ece.tamu.edu
RI Chen, Aiping/F-3212-2011; Foundry, Molecular/G-9968-2014; Zhang,
Wenrui/D-1892-2015
OI Chen, Aiping/0000-0003-2639-2797; Zhang, Wenrui/0000-0002-0223-1924
FU U.S. National Science Foundation (Ceramic Program) [DMR-1401266,
DMR-0846504]; U.S. Department of Energy's National Nuclear Security
Administration [DE-AC04-94AL85000]; Laboratory Directed Research and
Development Program; European Research Council [ERC-2009-AdG 247276
NOVOX]; 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 U.S. National Science Foundation (Ceramic
Program, DMR-1401266 (VAN design and growth), and DMR-0846504 (high
resolution STEM analysis)). 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 work at Los Alamos was partially
supported by the Laboratory Directed Research and Development Program
and was performed, in part, at the Center for Integrated
Nanotechnologies, an Office of Science User Facility operated for the
U.S. Department of Energy (DOE) Office of Science. JLD gratefully
acknowledges support from the European Research Council (ERC-2009-AdG
247276 NOVOX). A portion of the electron microscopy experiments was
performed at the National Center for Electron Microscopy (NCEM), 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.
J. J. and W. Z. are grateful to Drs Peter Ercius, Jim Ciston and Chengyu
Song for additional help and fruitful discussions at NCEM.
NR 32
TC 6
Z9 6
U1 10
U2 35
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 2015
VL 7
IS 33
BP 13808
EP 13815
DI 10.1039/c5nr03231h
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CP0DV
UT WOS:000359546900001
PM 26222013
ER
PT J
AU Gupta, S
Camargo, M
Stellbrink, J
Allgaier, J
Radulescu, A
Lindner, P
Zaccarelli, E
Likos, CN
Richter, D
AF Gupta, Sudipta
Camargo, Manuel
Stellbrink, Joerg
Allgaier, Juergen
Radulescu, Aurel
Lindner, Peter
Zaccarelli, Emanuela
Likos, Christos N.
Richter, Dieter
TI Dynamic phase diagram of soft nanocolloids
SO NANOSCALE
LA English
DT Article
ID SMALL-ANGLE SCATTERING; STAR POLYMERS; COLLOIDAL PARTICLES;
HARD-SPHERES; CONCENTRATION-DEPENDENCE; POLYELECTROLYTE BRUSHES;
COPOLYMER MICELLES; CORONA SHAPE; VISCOSITY; GLASS
AB We present a comprehensive experimental and theoretical study covering micro-, meso-and macroscopic length and time scales, which enables us to establish a generalized view in terms of structure-property relationship and equilibrium dynamics of soft colloids. We introduce a new, tunable block copolymer model system, which allows us to vary the aggregation number, and consequently its softness, by changing the solvophobic-to-solvophilic block ratio (m: n) over two orders of magnitude. Based on a simple and general coarse-grained model of the colloidal interaction potential, we verify the significance of interaction length sigma(int) governing both structural and dynamic properties. We put forward a quantitative comparison between theory and experiment without adjustable parameters, covering a broad range of experimental polymer volume fractions (0.001 <= phi <= 0.5) and regimes from ultra-soft star-like to hard sphere-like particles, that finally results in the dynamic phase diagram of soft colloids. In particular, we find throughout the concentration domain a strong correlation between mesoscopic diffusion and macroscopic viscosity, irrespective of softness, manifested in data collapse on master curves using the interaction length sigma(int) as the only relevant parameter. A clear reentrance in the glass transition at high aggregation numbers is found, recovering the predicted hard-sphere (HS) value in the hard-sphere like limit. Finally, the excellent agreement between our new experimental systems with different but already established model systems shows the relevance of block copolymer micelles as a versatile realization of soft colloids and the general validity of a coarse-grained approach for the description of the structure and dynamics of soft colloids.
C1 [Gupta, Sudipta; Stellbrink, Joerg; Allgaier, Juergen; Richter, Dieter] Forschungszentrum Julich, JCNS 1, D-52425 Julich, Germany.
[Gupta, Sudipta; Stellbrink, Joerg; Allgaier, Juergen; Richter, Dieter] Forschungszentrum Julich, ICS 1, D-52425 Julich, Germany.
[Gupta, Sudipta] Oak Ridge Natl Lab, JCNS SNS, Oak Ridge, TN 37831 USA.
[Camargo, Manuel] Univ Antonio Narino, Ctr Invest Ciencias Basicas & Aplicada, Santiago De Cali 760030, Colombia.
[Radulescu, Aurel] Forschungszentrum Garching, JCNS FRM 2, D-85747 Garching, Germany.
[Lindner, Peter] Inst Laue Langevin, F-38042 Grenoble 9, France.
[Zaccarelli, Emanuela] Univ Roma La Sapienza, CNR ISC, I-00185 Rome, Italy.
[Zaccarelli, Emanuela] Univ Roma La Sapienza, Dipartimento Fis, I-00185 Rome, Italy.
[Likos, Christos N.] Univ Vienna, Fac Phys, A-1090 Vienna, Austria.
RP Gupta, S (reprint author), Forschungszentrum Julich, JCNS 1, Leo Brandt Str, D-52425 Julich, Germany.
EM s.gupta@fz-juelich.de; j.stellbrink@fz-juelich.de
RI Gupta, Sudipta/I-7960-2015; Emanuela, Zaccarelli/K-4695-2013; Likos,
Christos/F-7984-2012; Camargo, Manuel/F-4874-2013; Stellbrink,
Jorg/K-3351-2013; Richter, Dieter/H-3701-2013
OI Emanuela, Zaccarelli/0000-0003-0032-8906; Likos,
Christos/0000-0003-3550-4834; Camargo, Manuel/0000-0003-0276-2650;
Stellbrink, Jorg/0000-0001-6183-3901; Richter,
Dieter/0000-0003-0719-8470
FU International Helmholtz Research School (IHRS) Bio-Soft Julich
(Germany); DFG [SFB TR6]; EU through the ITN-COMPLOIDS [234810]; FPIT
(Banco de la Republica, Colombia) [201312]; VCTI (Universidad Antonio
Narino); MIUR-IT Futuro in Ricerca [RBFR125H0M]
FX We thank L. Willner, T. Zinn and R. Zorn for helpful discussions. This
work was performed under the fellowship of International Helmholtz
Research School (IHRS) Bio-Soft Julich (Germany). We acknowledge beam
time allocation by Julich Centre for Neutron Science JCNS at MLZ
Garching (Germany) and Institute Laue-Langevin, Grenoble (France) and
financial support by the DFG within SFB TR6 (project A2) and the EU
through the ITN-COMPLOIDS, Grant 234810. M.C. thanks FPIT (Banco de la
Republica, Colombia, Conv. 201312) and VCTI (Universidad Antonio Narino)
for financial support. E.Z. thanks MIUR-IT Futuro in Ricerca
(RBFR125H0M) for financial support.
NR 80
TC 11
Z9 11
U1 14
U2 41
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 2015
VL 7
IS 33
BP 13924
EP 13934
DI 10.1039/c5nr03702f
PG 11
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CP0DV
UT WOS:000359546900015
PM 26219628
ER
PT J
AU Yu, SM
Hachtel, JA
Chisholm, MF
Pantelides, ST
Laromaine, A
Roig, A
AF Yu, Siming
Hachtel, Jordan A.
Chisholm, Matthew F.
Pantelides, Sokrates T.
Laromaine, Anna
Roig, Anna
TI Magnetic gold nanotriangles by microwave-assisted polyol synthesis
SO NANOSCALE
LA English
DT Article
ID IRON-OXIDE NANOPARTICLES; SHAPE-CONTROLLED SYNTHESIS; ENHANCED
RAMAN-SCATTERING; AU-FE3O4 NANOPARTICLES; METAL NANOPARTICLES; ROUTE;
NANOSTRUCTURES; NANOPRISMS; THERAPY; SILVER
AB Simple approaches to synthesize hybrid nanoparticles with magnetic and plasmonic functionalities, with high control of their shape and avoiding cytotoxic reactants, to target biomedical applications remain a huge challenge. Here, we report a facile, fast and bio-friendly microwave-assisted polyol route for the synthesis of a complex multi-material consisting of monodisperse gold nanotriangles around 280 nm in size uniformly decorated by superparamagnetic iron oxide nanoparticles of 5 nm. These nanotriangles are readily dispersible in water, display a strong magnetic response (10 wt% magnetic fraction) and exhibit a localized surface plasmon resonance band in the NIR region (800 nm). Moreover, these hybrid particles can be easily self-assembled at the liquid-air interfaces.
C1 [Hachtel, Jordan A.; Laromaine, Anna; Roig, Anna] ICMAB CSIC, Inst Ciencia Mat Barcelona, E-08193 Bellaterra, Catalunya, Spain.
[Hachtel, Jordan A.; Pantelides, Sokrates T.] Vanderbilt Univ, Dept Phys & Astron, Nashville, TN 37235 USA.
[Hachtel, Jordan A.; Chisholm, Matthew F.; Pantelides, Sokrates T.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
RP Laromaine, A (reprint author), ICMAB CSIC, Inst Ciencia Mat Barcelona, Campus UAB, E-08193 Bellaterra, Catalunya, Spain.
EM alaromaine@icmab.es; roig@icmab.es
RI ROIG, ANNA/E-7616-2011; Hachtel, Jordan/R-1263-2016
OI ROIG, ANNA/0000-0001-6464-7573; Hachtel, Jordan/0000-0002-9728-0920
FU Spanish Ministry of Economy [MAT2012-35324]; Generalitat de Catalunya -
European Social Funds [2014SGR213]; People Program of the European
Commission - European Social Fund [303630]; Ramon y Cajal grant
[RYC-2010-06082]; Chinese Scholarship Council [201206150053]; COST
Action [MP1202]; U.S. DOE [DE-FG02-09ER46554]; Department of Energy,
Office of Science, Basic Energy Sciences, Materials Sciences and
Engineering Division
FX This research was partially funded by the Spanish Ministry of Economy
(MAT2012-35324), the Generalitat de Catalunya (2014SGR213, co-funded by
European Social Funds) and the People Program of the European Commission
(grant agreement no. 303630, co-funded by the European Social Fund).
Authors also acknowledge support of the Ramon y Cajal grant
RYC-2010-06082 (AL), the Chinese Scholarship Council fellowship (SMY,
201206150053) and the COST Action MP1202, U.S. DOE grant,
DE-FG02-09ER46554 (JAH, STP). Work at Oak Ridge was supported by the
Department of Energy, Office of Science, Basic Energy Sciences,
Materials Sciences and Engineering Division.
NR 43
TC 5
Z9 5
U1 11
U2 61
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 2015
VL 7
IS 33
BP 14039
EP 14046
DI 10.1039/c5nr03113c
PG 8
WC Chemistry, Multidisciplinary; Nanoscience & Nanotechnology; Materials
Science, Multidisciplinary; Physics, Applied
SC Chemistry; Science & Technology - Other Topics; Materials Science;
Physics
GA CP0DV
UT WOS:000359546900028
PM 26238965
ER
PT S
AU Bellum, J
Winstone, T
Lamaignere, L
Sozet, M
Kimmel, M
Rambo, P
Field, E
Kletecka, D
AF Bellum, John
Winstone, Trevor
Lamaignere, Laurent
Sozet, Martin
Kimmel, Mark
Rambo, Patrick
Field, Ella
Kletecka, Damon
BE Shao, J
Jitsuno, T
Rudolph, W
TI Analysis of laser damage tests on a coating for broad bandwidth high
reflection of femtosecond pulses
SO PACIFIC RIM LASER DAMAGE 2015: OPTICAL MATERIALS FOR HIGH-POWER LASERS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 4th Pacific Rim Laser Damage Symposium on Optical Materials for
High-Power Lasers
CY MAY 17-20, 2015
CL Jiading, PEOPLES R CHINA
SP SPIE, Shanghai Inst Opt & Fine Mech, Laser Components, Buhler Alzenau GmbH, Titan Electro Opt Co Ltd, Shanghai Daheng Opt & Fine Mech Co Ltd, ZC Optoelectron Technologies Ltd
DE Optical coatings; broad bandwidth high reflection; high laser-induced
damage thresholds
AB We have designed and produced an optical coating suitable for broad bandwidth high reflection (BBHR) at 45 degrees angle of incidence (AOI), P polarization (Ppol) of petawatt (PW) class fs laser pulses of similar to 900 nm center wavelength. We have produced such BBHR coatings consisting of TiO2/SiO2 layer pairs deposited by ion assisted e-beam evaporation using the large optics coater at Sandia National Laboratories. This paper focuses on laser-induced damage threshold (LIDT) tests of these coatings. LIDT is difficult to measure for such coatings due to the broad range of wavelengths over which they can operate. An ideal test would be in the vacuum environment of the fs-pulse PW use laser using fs pulses identical to of the PW laser. Short of this ideal testing would be tests over portions of the HR band of the BBHR coating using ns or sub-ps pulses produced by tunable lasers. Such tests could be over similar to 10 nm wide wavelength intervals whose center wavelengths could be tuned over the BBHR coating's operational band. Alternatively, the HR band of the BBHR coating could be adjusted by means of wavelength shifts due to changing the AOI of the LIDT tests or due to absorbed moisture by the coating under ambient conditions. We conduct LIDT tests on the BBHR coatings at selected AOIs to gain insight into the coatings' laser damage properties, and analyze how the results of the different LIDT tests compare.
C1 [Bellum, John; Kimmel, Mark; Rambo, Patrick; Field, Ella; Kletecka, Damon] Sandia Natl Labs, Albuquerque, NM 87185 USA.
[Winstone, Trevor] STFC Rutherford Appleton Lab, Didcot OX11 0QX, Oxon, England.
[Lamaignere, Laurent; Sozet, Martin] CEA, CESTA, F-33116 Le Barp, France.
RP Bellum, J (reprint author), Sandia Natl Labs, POB 5800,MS 1197, Albuquerque, NM 87185 USA.
EM jcbellu@sandia.gov
OI Bellum, John/0000-0003-2230-5553
NR 16
TC 0
Z9 0
U1 2
U2 6
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-697-8
J9 PROC SPIE
PY 2015
VL 9532
AR 95321I
DI 10.1117/12.2186789
PG 12
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BD3GY
UT WOS:000359672600028
ER
PT S
AU Carr, CW
Cross, DA
Liao, ZM
Norton, MA
Negres, RA
AF Carr, C. Wren
Cross, David A.
Liao, Zhi M.
Norton, Mary A.
Negres, Raluca A.
BE Shao, J
Jitsuno, T
Rudolph, W
TI The Stochastic Nature of Growth of Laser-Induced Damage
SO PACIFIC RIM LASER DAMAGE 2015: OPTICAL MATERIALS FOR HIGH-POWER LASERS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 4th Pacific Rim Laser Damage Symposium on Optical Materials for
High-Power Lasers
CY MAY 17-20, 2015
CL Jiading, PEOPLES R CHINA
SP SPIE, Shanghai Inst Opt & Fine Mech, Laser Components, Buhler Alzenau GmbH, Titan Electro Opt Co Ltd, Shanghai Daheng Opt & Fine Mech Co Ltd, ZC Optoelectron Technologies Ltd
DE Laser-Induced Surface damage; laser damage growth; fused silica
ID FUSED-SILICA OPTICS; EXIT SURFACE; CO2-LASER TREATMENT; DKDP OPTICS; 351
NM; MITIGATION; UV; RESISTANCE; SITES; MULTIPARAMETER
AB Laser fluence and operational tempo of ICF systems operating in the UV are typically limited by the growth of laser-induced damage on their final optics (primarily silica optics). In the early 2000 time frame, studies of laser damage growth with relevant large area beams revealed that for some laser conditions damage sites located on the exit surface of a fused silica optic grew following an exponential growth rule: D(n) = D-0 exp (n alpha(phi)), where D is final site diameter, D-0 is the initial diameter of the site, phi is the laser fluence, alpha(phi) is the growth coefficient, and n is the number of exposures. In general alpha is a linear function of phi, with a threshold of phi(TH). In recent years, it has been found that that growth behavior is actually considerably more complex. For example, it was found that alpha is not a constant for a given fluence but follows a probability distribution with a mean equal to alpha(phi). This is complicated by observations that these distributions are actually functions of the pulse shape, damage site size, and initial morphology of damage initiation. In addition, there is not a fixed fluence threshold for damage sites growth, which is better described by a probability of growth which depends on site size, morphology and laser fluence. Here will review these findings and discuss implications for the operation of large laser systems.
C1 [Carr, C. Wren; Cross, David A.; Liao, Zhi M.; Norton, Mary A.; Negres, Raluca A.] Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
RP Carr, CW (reprint author), Lawrence Livermore Natl Lab, Livermore, CA 94550 USA.
EM carr19@llnl.gov
NR 35
TC 0
Z9 0
U1 2
U2 12
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-697-8
J9 PROC SPIE
PY 2015
VL 9532
AR 953212
DI 10.1117/12.2189861
PG 16
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BD3GY
UT WOS:000359672600018
ER
PT S
AU Field, E
Bellum, J
Kletecka, D
AF Field, Ella
Bellum, John
Kletecka, Damon
BE Shao, J
Jitsuno, T
Rudolph, W
TI How laser damage resistance of HfO2/SiO2 optical coatings is affected by
embedded contamination caused by pausing the deposition process
SO PACIFIC RIM LASER DAMAGE 2015: OPTICAL MATERIALS FOR HIGH-POWER LASERS
SE Proceedings of SPIE
LA English
DT Proceedings Paper
CT 4th Pacific Rim Laser Damage Symposium on Optical Materials for
High-Power Lasers
CY MAY 17-20, 2015
CL Jiading, PEOPLES R CHINA
SP SPIE, Shanghai Inst Opt & Fine Mech, Laser Components, Buhler Alzenau GmbH, Titan Electro Opt Co Ltd, Shanghai Daheng Opt & Fine Mech Co Ltd, ZC Optoelectron Technologies Ltd
AB Reducing contamination is essential for producing optical coatings with high resistance to laser damage. One aspect of this principle is to make every effort to limit long interruptions during the coating's deposition. Otherwise, contamination may accumulate during the pause and become embedded in the coating after the deposition is restarted, leading to a lower laser-induced damage threshold (LIDT). However, pausing a deposition is sometimes unavoidable, despite our best efforts. For example, a sudden hardware or software glitch may require hours or even overnight to solve. In order to broaden our understanding of the role of embedded contamination on LIDT, and determine whether a coating deposited under such non-ideal circumstances could still be acceptable, this study explores how halting a deposition overnight impacts the LIDT, and whether ion cleaning can be used to mitigate any negative effects on the LIDT. The coatings investigated are a beam splitter design for high reflection at 1054 nm and high transmission at 527 nm, at 22.5 degrees angle of incidence in S-polarization. LIDT tests were conducted in the nanosecond regime.
C1 [Field, Ella; Bellum, John; Kletecka, Damon] Sandia Natl Labs, Albuquerque, NM 87185 USA.
RP Field, E (reprint author), Sandia Natl Labs, POB 5800,MS 1197, Albuquerque, NM 87185 USA.
EM efield@sandia.gov
NR 11
TC 1
Z9 1
U1 0
U2 2
PU SPIE-INT SOC OPTICAL ENGINEERING
PI BELLINGHAM
PA 1000 20TH ST, PO BOX 10, BELLINGHAM, WA 98227-0010 USA
SN 0277-786X
BN 978-1-62841-697-8
J9 PROC SPIE
PY 2015
VL 9532
AR 95320J
DI 10.1117/12.2185739
PG 10
WC Engineering, Electrical & Electronic; Optics; Physics, Applied
SC Engineering; Optics; Physics
GA BD3GY
UT WOS:000359672600011
ER
PT J
AU Kirk, BB
Savee, JD
Trevitt, AJ
Osborn, DL
Wilson, KR
AF Kirk, Benjamin B.
Savee, John D.
Trevitt, Adam J.
Osborn, David L.
Wilson, Kevin R.
TI Molecular weight growth in Titan's atmosphere: branching pathways for
the reaction of 1-propynyl radical (H3CC C-center dot) with small
alkenes and alkynes
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID PHOTOIONIZATION MASS-SPECTROMETRY; POLYCYCLIC AROMATIC-HYDROCARBONS;
TEMPERATURE RATE COEFFICIENTS; ALLENE CH2=C=CH2; CROSS-SECTIONS; C2H;
PRODUCT; KINETICS; PROPYNE; CN
AB The reaction of small hydrocarbon radicals (i.e. (CN)-C-center dot, (C2H)-C-center dot) with trace alkenes and alkynes is believed to play an important role in molecular weight growth and ultimately the formation of Titan's characteristic haze. Current photochemical models of Titan's atmosphere largely assume hydrogen atom abstraction or unimolecular hydrogen elimination reactions dominate the mechanism, in contrast to recent experiments that reveal significant alkyl radical loss pathways during reaction of ethynyl radical ((C2H)-C-center dot) with alkenes and alkynes. In this study, the trend is explored for the case of a larger ethynyl radical analogue, the 1-propynyl radical (H3CC equivalent to C-center dot), a likely product from the high-energy photolysis of propyne in Titan's atmosphere. Using synchrotron vacuum ultraviolet photoionization mass spectrometry, product branching ratios are measured for the reactions of 1-propynyl radical with a suite of small alkenes (ethylene and propene) and alkynes (acetylene and d(4)-propyne) at 4 Torr and 300 K. Reactions of 1-propynyl radical with acetylene and ethylene form single products, identified as penta-1,3-diyne and pent-1-en-3-yne, respectively. These products form by hydrogen atom loss from the radical-adduct intermediates. The reactions of 1-propynyl radical with d(4)-propyne and propene form products from both hydrogen atom and methyl loss, (-H = 27%, -CH3 = 73%) and (-H = 14%, -CH3 = 86%), respectively. Together, these results indicate that reactions of ethynyl radical analogues with alkenes and alkynes form significant quantities of products by alkyl loss channels, suggesting that current photochemical models of Titan over predict both hydrogen atom production as well as the efficiency of molecular weight growth in these reactions.
C1 [Kirk, Benjamin B.; Wilson, Kevin R.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, Berkeley, CA 94720 USA.
[Savee, John D.; Osborn, David L.] Sandia Natl Labs, Combust Res Facil, Livermore, CA 91125 USA.
[Trevitt, Adam J.] Univ Wollongong, Sch Chem, Wollongong, NSW 2522, Australia.
RP Wilson, KR (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Chem Sci, 1 Cyclotron Rd MS 6R2100, Berkeley, CA 94720 USA.
EM krwilson@lbl.gov
RI Kirk, Benjamin/C-1269-2013; Trevitt, Adam/A-2915-2009
OI Kirk, Benjamin/0000-0002-5199-4370; Trevitt, Adam/0000-0003-2525-3162
FU National Aeronautics and Space Administration [NNH13AV43I]; Office of
Science, Office of Basic Energy Sciences, of the U.S. Department of
Energy [DE-AC02-05CH11231]; National Nuclear Security Administration
[DE-AC04- 94AL85000]; Australian Research Council [DP130100862]
FX This work is supported by the National Aeronautics and Space
Administration (NNH13AV43I). 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 DE-AC02-05CH11231. JDS and DLO
are supported by U.S. Department of Energy, Office of Science, Office of
Basic Energy Sciences. Sandia is a multi-program laboratory operated by
Sandia Corporation, a Lockheed Martin Company, for the National Nuclear
Security Administration under contract DE-AC04- 94AL85000. AJT is
grateful to the Australian Research Council for funding through a
Discovery Project (DP130100862). The authors thank Mr Howard Johnson for
technical support and Dr Martin Fournier and Prof. Ian Sims for initial
support during these experiments.
NR 39
TC 0
Z9 0
U1 3
U2 14
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 2015
VL 17
IS 32
BP 20754
EP 20764
DI 10.1039/c5cp02589c
PG 11
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CO5ZU
UT WOS:000359237800034
PM 26204935
ER
PT J
AU Drisdell, WS
Poloni, R
McDonald, TM
Pascal, TA
Wan, LF
Das Pemmaraju, C
Vlaisavljevich, B
Odoh, SO
Neaton, JB
Long, JR
Prendergastd, D
Kortright, JB
AF Drisdell, Walter S.
Poloni, Roberta
McDonald, Thomas M.
Pascal, Tod A.
Wan, Liwen F.
Das Pemmaraju, C.
Vlaisavljevich, Bess
Odoh, Samuel O.
Neaton, Jeffrey B.
Long, Jeffrey R.
Prendergastd, David
Kortright, Jeffrey B.
TI Probing the mechanism of CO2 capture in diamine-appended metal-organic
frameworks using measured and simulated X-ray spectroscopy
SO PHYSICAL CHEMISTRY CHEMICAL PHYSICS
LA English
DT Article
ID CARBON-DIOXIDE CAPTURE; NEXAFS SPECTROSCOPY; MOLECULAR-DYNAMICS;
ADSORPTION; ABSORPTION; PSEUDOPOTENTIALS; ADSORBENTS; N-2
AB Diamine-appended metal-organic frameworks display great promise for carbon capture applications, due to unusual step-shaped adsorption behavior that was recently attributed to a cooperative mechanism in which the adsorbed CO2 molecules insert into the metal-nitrogen bonds to form ordered ammonium carbamate chains [McDonald et al., Nature, 2015, 519, 303]. We present a detailed study of this mechanism by in situ X-ray absorption spectroscopy and density functional theory calculations. Distinct spectral changes at the N and O K-edges are apparent upon CO2 adsorption in both mmen-mg(2)(dobpdc) and mmen-Mn-2(dobpdc), and these are evaluated based upon computed spectra from three potential adsorption structures. The computations reveal that the observed spectral changes arise from specific electronic states that are signatures of a quasi-trigonal planar carbamate species that is hydrogen bonded to an ammonium cation. This eliminates two of the three structures studied, and confirms the insertion mechanism. We note the particular sensitivity of X-ray absorption spectra to the insertion step of this mechanism, underpinning the strength of the technique for examining subtle chemical changes upon gas adsorption.
C1 [Drisdell, Walter S.; Long, Jeffrey R.; Kortright, Jeffrey B.] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
[Poloni, Roberta] Univ Grenoble Alpes, Sci & Ingn Mat & Proc SIMAP, F-38000 Grenoble, France.
[McDonald, Thomas M.; Long, Jeffrey R.] Univ Calif Berkeley, Dept Chem, Berkeley, CA 94720 USA.
[Pascal, Tod A.; Wan, Liwen F.; Das Pemmaraju, C.; Neaton, Jeffrey B.; Prendergastd, David] Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Mol Foundry, Berkeley, CA 94720 USA.
[Vlaisavljevich, Bess] Univ Calif Berkeley, Dept Chem & Biol Engn, Berkeley, CA 94720 USA.
[Odoh, Samuel O.] Univ Minnesota, Dept Chem, Chem Theory Ctr, Minneapolis, MN 55455 USA.
[Odoh, Samuel O.] Univ Minnesota, Supercomp Inst, Minneapolis, MN 55455 USA.
RP Kortright, JB (reprint author), Univ Calif Berkeley, Lawrence Berkeley Natl Lab, Div Mat Sci, Berkeley, CA 94720 USA.
EM jbkortright@lbl.gov
RI Neaton, Jeffrey/F-8578-2015; Foundry, Molecular/G-9968-2014;
Vlaisavljevich, Bess/Q-9737-2016
OI Neaton, Jeffrey/0000-0001-7585-6135; Vlaisavljevich,
Bess/0000-0001-6065-0732
FU Center for Gas Separations Relevant to Clean Energy Technologies, an
Energy Frontier Research Center - United States Department of Energy
(DOE), Office of Science, Office of Basic Energy Sciences
[DE-SC0001015]; Grand Equipement National de Calcul Intensif (GENCI)
under the Centre Informatique National de l'Enseignement Superieur
(CINES) [2014-c2015097211]; Nanoporous Materials Genome Center of the
DOE, Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences, and Biosciences [DE-FG02-12ER16362]; Office of Science,
Office of Basic Energy Sciences, of the DOE [DE-AC02-05CH11231]
FX The work presented here was funded by the Center for Gas Separations
Relevant to Clean Energy Technologies, an Energy Frontier Research
Center funded by the United States Department of Energy (DOE), Office of
Science, Office of Basic Energy Sciences under award DE-SC0001015. Work
at SIMAP was performed using computer resources from the Grand
Equipement National de Calcul Intensif (GENCI) under the Centre
Informatique National de l'Enseignement Superieur (CINES) grant
2014-c2015097211. The computational work performed by S.O.O. was
supported through the Nanoporous Materials Genome Center of the DOE,
Office of Basic Energy Sciences, Division of Chemical Sciences,
Geosciences, and Biosciences, under award number DE-FG02-12ER16362.
Experiments were performed at beamline 6.3.2 at the Advanced Light
Source, and computations were performed as a user project at The
Molecular Foundry, facilitated by T.P., L.F.W., C.D.P and D.P.,
including use of its computer cluster vulcan, managed by the High
Performance Computing Services Group, and use of the National Energy
Research Scientific Computing Center. These experiments and computations
were performed at Lawrence Berkeley National Laboratory, which is
supported by the Director, Office of Science, Office of Basic Energy
Sciences, of the DOE under contract no. DE-AC02-05CH11231.
NR 42
TC 8
Z9 8
U1 13
U2 34
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 2015
VL 17
IS 33
BP 21448
EP 21457
DI 10.1039/c5cp02951a
PG 10
WC Chemistry, Physical; Physics, Atomic, Molecular & Chemical
SC Chemistry; Physics
GA CP0WG
UT WOS:000359596600050
PM 26219236
ER
PT J
AU Ratnaweera, DR
Saha, D
Pingali, SV
Labbe, N
Naskar, AK
Dadmun, M
AF Ratnaweera, Dilru R.
Saha, Dipendu
Pingali, Sai Venkatesh
Labbe, Nicole
Naskar, Amit K.
Dadmun, Mark
TI The impact of lignin source on its self-assembly in solution
SO RSC ADVANCES
LA English
DT Article
ID KRAFT LIGNIN; SCATTERING; CONFORMATION; AGGREGATION; ASSOCIATION;
MICELLES; PROBE
AB Recently, there has been a growing interest in developing value added uses for lignin, including the utilization of lignins as a precursor for carbon materials. Proper understanding of the association behavior of lignins during solution processing provides important structural information that is needed to rationally optimize the use of lignins in industry in a range of value added applications. In these experiments, we follow the assembly of lignin molecules from a variety of sources in dimethyl sulfoxide, a good solvent for lignins, using small angle neutron scattering. In order to mimic industrial processing conditions, concentrations of lignins were kept above the overlap concentration. At small length scales, short lignin segments with similar to 4-10 monolignol units associate to form rigid rod-like/cylindrical building blocks, where the number of repeat units in a cylindrical segment decreases with increasing lignin concentration. These cylindrical building blocks associate to form aggregates with low cross-linking densities and a random coil or network like structures from highly branched lignin structures. The degree of branching of the base lignin molecule, which varies with source, plays a crucial role in determining their association behavior. The overall sizes of the aggregates decrease with increasing concentration at low cross-linking densities, whereas the opposite trend is observed for highly branched lignins.
C1 [Ratnaweera, Dilru R.; Dadmun, Mark] Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
[Saha, Dipendu; Naskar, Amit K.] Oak Ridge Natl Lab, Div Mat Sci & Technol, Oak Ridge, TN 37831 USA.
[Pingali, Sai Venkatesh] Oak Ridge Natl Lab, Biol & Soft Matter Div, Oak Ridge, TN 37831 USA.
[Dadmun, Mark] Oak Ridge Natl Lab, Div Chem Sci, Oak Ridge, TN 37831 USA.
[Labbe, Nicole] Univ Tennessee, Inst Agr, Ctr Renewable Carbon, Knoxville, TN 37996 USA.
RP Dadmun, M (reprint author), Univ Tennessee, Dept Chem, Knoxville, TN 37996 USA.
EM dad@utk.edu
OI Pingali, Sai Venkatesh/0000-0001-7961-4176
FU Department of Energy, Office of Basic Sciences [DE-FG02-08ER46528];
Laboratory Directed Research and Development Program of Oak Ridge
National Laboratory; U.S. Department of Energy [DE-AC05-00OR22725];
Joint Institute for Neutron Sciences at the University of Tennessee;
U.S. Department of Energy's Office of Biological and Environmental
Research [FWP ERKP291]; Scientific User Facilities Division, Office of
Basic Energy Sciences, U.S. Department of Energy
FX This work was supported by the Department of Energy, Office of Basic
Sciences, through the EPSCoR grant, DE-FG02-08ER46528 and the Laboratory
Directed Research and Development Program of Oak Ridge National
Laboratory, managed by UT-Battelle, LLC, for the U.S. Department of
Energy under Contract No. DE-AC05-00OR22725. The authors also wish to
acknowledge the Joint Institute for Neutron Sciences at the University
of Tennessee for support of this project. The research at ORNL's Center
for Structural Molecular Biology (FWP ERKP291) was supported by the U.S.
Department of Energy's Office of Biological and Environmental Research.
A portion of this 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.
The authors also acknowledge the generous donation of the lignin samples
from Lignol Innovations, Canada, Kruger Wayagamack Inc. Canada, and
CIMV, France.
NR 35
TC 5
Z9 5
U1 5
U2 20
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 2015
VL 5
IS 82
BP 67258
EP 67266
DI 10.1039/c5ra13485d
PG 9
WC Chemistry, Multidisciplinary
SC Chemistry
GA CO6FC
UT WOS:000359251600088
ER
PT J
AU Dolan, JA
Sathitsuksanoh, N
Rodriguez, K
Simmons, BA
Frazier, CE
Renneckar, S
AF Dolan, Jeffrey A.
Sathitsuksanoh, Noppadon
Rodriguez, Katia
Simmons, Blake A.
Frazier, Charles E.
Renneckar, Scott
TI Biocomposite adhesion without added resin: understanding the chemistry
of the direct conversion of wood into adhesives
SO RSC ADVANCES
LA English
DT Article
ID NMR-SPECTROSCOPY; KRAFT LIGNIN; CONSTITUENTS; CELLULOSE; FTIR
AB In this work we revealed how the controlled degradation of wood surfaces with infrared light from a CO2 pulsed laser facilitated adhesion between two biobased substrates without the use of additional resins. Laser modification physically and chemically altered the natural biopolymer organization of lignocellulosic materials enabling adhesion when subsequently hot pressed using typical industrial equipment. Surface analysis of the modified material revealed that laser modification changed the native wood morphology as it appeared to coalesce, while the hemicelluloses were depolymerized and vaporized, and the surface was enriched with cellulose II and lignin. The latter two materials made up over 90% of the solid surface. The lignin itself was partially depolymerized resulting in enrichment of cinnamyl alcohol end groups, which are structures arising from homolytic cleavage of the beta-O-4 linkages. An adhesion mechanism related to heat induced coupling in the presence of structural polysaccharides was discussed. Laser modification of wood followed by hot pressing provided a bio-based alternative for petroleum and natural gas derived wood adhesives and provides a path towards utilizing cellulose and lignin directly as structural adhesives.
C1 [Dolan, Jeffrey A.; Frazier, Charles E.] Virginia Tech, Macromol & Interfaces Inst, Blacksburg, VA 24061 USA.
[Sathitsuksanoh, Noppadon; Simmons, Blake A.] Lawrence Berkeley Natl Lab, Joint BioEnergy Inst, Emeryville, CA 94608 USA.
[Rodriguez, Katia; Frazier, Charles E.] Virginia Tech, Dept Sustainable Biomat, Blacksburg, VA 24061 USA.
[Simmons, Blake A.] Sandia Natl Labs, Biol & Engn Sci Ctr, Livermore, CA 94551 USA.
[Renneckar, Scott] Univ British Columbia, Dept Wood Sci, Vancouver, BC V6T 1Z4, Canada.
RP Renneckar, S (reprint author), Univ British Columbia, Dept Wood Sci, Vancouver, BC V6T 1Z4, Canada.
EM scott.renneckar@ubc.ca
FU USDA NIFA Critical Agricultural Materials program [2010-38202-21749];
Office of Science, Office of Biological and Environmental Research, of
U.S. DOE [DE-AC02-05CH11231]
FX We greatly acknowledge the USDA NIFA Critical Agricultural Materials
program grant number 2010-38202-21749 for funding this research.
Additionally, a portion of the work conducted by the Joint BioEnergy
Institute was supported by the Office of Science, Office of Biological
and Environmental Research, of the U.S. DOE under contract no.
DE-AC02-05CH11231.
NR 31
TC 1
Z9 1
U1 3
U2 7
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 2015
VL 5
IS 82
BP 67267
EP 67276
DI 10.1039/c5ra09676f
PG 10
WC Chemistry, Multidisciplinary
SC Chemistry
GA CO6FC
UT WOS:000359251600089
ER
PT J
AU Amir, FZ
Pham, VH
Dickerson, JH
AF Amir, F. Z.
Pham, V. H.
Dickerson, J. H.
TI Facile synthesis of ultra-small ruthenium oxide nanoparticles anchored
on reduced graphene oxide nanosheets for high-performance
supercapacitors
SO RSC ADVANCES
LA English
DT Article
ID ELECTROCHEMICAL CAPACITORS; HYDROTHERMAL SYNTHESIS; SHEETS;
NANOCOMPOSITES; ELECTRODES; STORAGE; RUO2
AB Herein, we report a facile, low cost, and environmentally friendly approach to prepare reduced graphene oxide-ruthenium oxide hybrid (RGO-RuO2) materials for supercapacitor electrode applications by in situ sol-gel deposition of RuO2 nanoparticles on the surface of graphene oxide (GO), followed by a reduction of GO in a strong alkaline medium at a low temperature. The combination of the sol-gel route and the reduction of graphene oxide at low temperatures resulted in ultrafine, hydrated amorphous RuO2 particles with sizes of only 1.0-2.0 nm, which uniformly decorated the surfaces of RGO sheets. The obtained RGO-RuO2 supercapacitor exhibited excellent electrochemical capacitive performance in a 1 M H2SO4 electrolyte with a specific capacitance more than 500 F g(-1) at a current density of 1.0 A g(-1) and high rate performance with the capacitance retention of 86% when the current density was increased 20 times, from 1.0 to 20.0 A g(-1) in a two-electrode test cell configuration. The RGO-RuO2 system also showed good cycling stability with a capacitance retention of 87% after 2000 cycles. The excellent capacitive properties of RGO-RuO2 could be attributed to the uniform anchoring of ultra-small, hydrated amorphous RuO2 nanoparticles on the surface of RGO sheets, resulting in synergistic effects between them. The developed approach represents an exciting direction for enhancing the device performance of the graphene-metal oxide composite supercapacitors and can be used for designing the next generation of energy storage devices.
C1 [Amir, F. Z.] Winthrop Univ, Dept Chem Phys & Geol, Rock Hill, SC 29733 USA.
[Pham, V. H.; Dickerson, J. H.] Brookhaven Natl Lab, Ctr Funct Nanomat, Upton, NY 11973 USA.
RP Amir, FZ (reprint author), Winthrop Univ, Dept Chem Phys & Geol, Rock Hill, SC 29733 USA.
EM amirf@winthrop.edu
FU U.S. Department of Energy, Office of Science, Office of Workforce
Development for Teachers and Scientists (WDTS); U.S. DOE Office of
Science Facility, at Brookhaven National Laboratory [DE-SC0012704]
FX This work was supported in part by the U.S. Department of Energy, Office
of Science, Office of Workforce Development for Teachers and Scientists
(WDTS) under the Visiting Faculty Program (VFP). The research used
resources of the Center for Functional Nanomaterials, which is a U.S.
DOE Office of Science Facility, at Brookhaven National Laboratory under
Contract No. DE-SC0012704.
NR 29
TC 2
Z9 2
U1 8
U2 36
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 2015
VL 5
IS 83
BP 67638
EP 67645
DI 10.1039/c5ra11772k
PG 8
WC Chemistry, Multidisciplinary
SC Chemistry
GA CP0AA
UT WOS:000359537000029
ER
PT J
AU Di Maio, F
Zio, E
Smith, C
Rychkov, V
AF Di Maio, Francesco
Zio, Enrico
Smith, Curtis
Rychkov, Valentin
TI Integrated Deterministic and Probabilistic Safety Analysis for Safety
Assessment of Nuclear Power Plants
SO SCIENCE AND TECHNOLOGY OF NUCLEAR INSTALLATIONS
LA English
DT Editorial Material
C1 [Di Maio, Francesco; Zio, Enrico] Politecn Milan, Energy Dept, I-20126 Milan, Italy.
[Zio, Enrico] Fondat EDF, Chair Syst Sci & Energet Challenge, Cent Supelec, F-92295 Paris, France.
[Smith, Curtis] Idaho Natl Lab, Idaho Falls, ID 83415 USA.
[Rychkov, Valentin] EDF & R, F-92141 Clamart, France.
RP Di Maio, F (reprint author), Politecn Milan, Energy Dept, Via La Masa 34, I-20126 Milan, Italy.
EM francesco.dimaio@polimi.it
RI Di Maio, Francesco/B-7139-2014;
OI Di Maio, Francesco/0000-0001-6659-0953; Zio, Enrico/0000-0002-7108-637X
NR 0
TC 0
Z9 0
U1 0
U2 4
PU HINDAWI PUBLISHING CORPORATION
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 2015
AR 136940
DI 10.1155/2015/136940
PG 2
WC Nuclear Science & Technology
SC Nuclear Science & Technology
GA CP1HC
UT WOS:000359625900001
ER
EF